USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 581 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 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= -2.19! C(o=-2.2!,f=-2.3!) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.0295 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 33:sc= 0.0454 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 49:sc= -0.251 USER MOD Single : A 26 MET CE :methyl -138:sc= -0.069 (180deg=-0.402) USER MOD Single : A 33 GLN : amide:sc= 0.163 X(o=0.16,f=-0.33) USER MOD Single : A 36 ASN : amide:sc= -0.0645 K(o=-0.064,f=-0.95) USER MOD Single : A 37 LYS NZ :NH3+ -126:sc= 0.0463 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -3.53! C(o=-3.5!,f=-12!) USER MOD Single : A 49 ASN : amide:sc= -0.04 X(o=-0.04,f=-0.077) USER MOD Single : A 51 SER OG : rot -160:sc= -0.879 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.702 F(o=-1.5,f=-0.7) USER MOD Single : A 57 MET CE :methyl 135:sc= -0.172 (180deg=-2.47) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 64 ASN : amide:sc= -2.03 K(o=-2,f=-3.3!) USER MOD Single : A 65 ASN : amide:sc= -0.256 K(o=-0.26,f=-2.6!) USER MOD Single : A 71 GLN : amide:sc= -6.74! C(o=-6.7!,f=-8.4!) USER MOD Single : A 72 GLN : amide:sc= -0.0979 K(o=-0.098,f=-1.7!) USER MOD Single : A 77 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.9!) USER MOD Single : A 81 LYS NZ :NH3+ -157:sc= -0.0768 (180deg=-0.758) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.960 -49.327 -0.406 1.00 0.00 N ATOM 2 CA GLY A 1 -7.721 -48.575 -0.328 1.00 0.00 C ATOM 3 C GLY A 1 -7.852 -47.180 -0.907 1.00 0.00 C ATOM 4 O GLY A 1 -8.617 -46.960 -1.846 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.755 -50.304 -0.697 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.422 -49.333 0.526 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.592 -48.884 -1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.407 -48.505 0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.938 -49.114 -0.861 1.00 0.00 H new ATOM 8 N SER A 2 -7.105 -46.235 -0.345 1.00 0.00 N ATOM 9 CA SER A 2 -7.145 -44.853 -0.808 1.00 0.00 C ATOM 10 C SER A 2 -5.736 -44.290 -0.960 1.00 0.00 C ATOM 11 O SER A 2 -4.760 -44.905 -0.531 1.00 0.00 O ATOM 12 CB SER A 2 -7.949 -43.990 0.167 1.00 0.00 C ATOM 13 OG SER A 2 -9.336 -44.058 -0.116 1.00 0.00 O ATOM 0 H SER A 2 -6.465 -46.401 0.432 1.00 0.00 H new ATOM 0 HA SER A 2 -7.631 -44.836 -1.783 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.766 -44.324 1.189 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.612 -42.955 0.105 1.00 0.00 H new ATOM 0 HG SER A 2 -9.828 -43.500 0.522 1.00 0.00 H new ATOM 19 N SER A 3 -5.638 -43.115 -1.574 1.00 0.00 N ATOM 20 CA SER A 3 -4.348 -42.469 -1.787 1.00 0.00 C ATOM 21 C SER A 3 -4.348 -41.054 -1.217 1.00 0.00 C ATOM 22 O SER A 3 -5.384 -40.392 -1.169 1.00 0.00 O ATOM 23 CB SER A 3 -4.014 -42.430 -3.280 1.00 0.00 C ATOM 24 OG SER A 3 -5.040 -41.786 -4.015 1.00 0.00 O ATOM 0 H SER A 3 -6.436 -42.591 -1.933 1.00 0.00 H new ATOM 0 HA SER A 3 -3.587 -43.051 -1.267 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.070 -41.906 -3.431 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.878 -43.445 -3.652 1.00 0.00 H new ATOM 0 HG SER A 3 -4.802 -41.772 -4.966 1.00 0.00 H new ATOM 30 N GLY A 4 -3.177 -40.597 -0.784 1.00 0.00 N ATOM 31 CA GLY A 4 -3.062 -39.264 -0.222 1.00 0.00 C ATOM 32 C GLY A 4 -2.267 -38.327 -1.109 1.00 0.00 C ATOM 33 O GLY A 4 -2.015 -38.629 -2.276 1.00 0.00 O ATOM 0 H GLY A 4 -2.306 -41.126 -0.812 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.059 -38.852 -0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.585 -39.325 0.756 1.00 0.00 H new ATOM 37 N SER A 5 -1.871 -37.185 -0.556 1.00 0.00 N ATOM 38 CA SER A 5 -1.103 -36.198 -1.307 1.00 0.00 C ATOM 39 C SER A 5 -0.161 -35.428 -0.387 1.00 0.00 C ATOM 40 O SER A 5 -0.555 -34.978 0.689 1.00 0.00 O ATOM 41 CB SER A 5 -2.044 -35.225 -2.021 1.00 0.00 C ATOM 42 OG SER A 5 -2.923 -34.599 -1.103 1.00 0.00 O ATOM 0 H SER A 5 -2.069 -36.920 0.409 1.00 0.00 H new ATOM 0 HA SER A 5 -0.506 -36.727 -2.050 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.460 -34.468 -2.544 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.621 -35.760 -2.775 1.00 0.00 H new ATOM 0 HG SER A 5 -2.468 -34.480 -0.243 1.00 0.00 H new ATOM 48 N SER A 6 1.088 -35.281 -0.819 1.00 0.00 N ATOM 49 CA SER A 6 2.089 -34.570 -0.033 1.00 0.00 C ATOM 50 C SER A 6 2.214 -33.121 -0.495 1.00 0.00 C ATOM 51 O SER A 6 2.664 -32.849 -1.607 1.00 0.00 O ATOM 52 CB SER A 6 3.445 -35.270 -0.142 1.00 0.00 C ATOM 53 OG SER A 6 4.491 -34.432 0.321 1.00 0.00 O ATOM 0 H SER A 6 1.430 -35.645 -1.708 1.00 0.00 H new ATOM 0 HA SER A 6 1.768 -34.575 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.429 -36.192 0.439 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.631 -35.550 -1.179 1.00 0.00 H new ATOM 0 HG SER A 6 5.347 -34.903 0.242 1.00 0.00 H new ATOM 59 N GLY A 7 1.810 -32.194 0.369 1.00 0.00 N ATOM 60 CA GLY A 7 1.883 -30.784 0.032 1.00 0.00 C ATOM 61 C GLY A 7 2.717 -29.995 1.022 1.00 0.00 C ATOM 62 O GLY A 7 2.897 -30.413 2.165 1.00 0.00 O ATOM 0 H GLY A 7 1.434 -32.394 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.308 -30.673 -0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.876 -30.369 -0.002 1.00 0.00 H new ATOM 66 N MET A 8 3.229 -28.850 0.581 1.00 0.00 N ATOM 67 CA MET A 8 4.049 -28.001 1.437 1.00 0.00 C ATOM 68 C MET A 8 3.624 -26.541 1.322 1.00 0.00 C ATOM 69 O MET A 8 3.215 -26.086 0.253 1.00 0.00 O ATOM 70 CB MET A 8 5.527 -28.144 1.069 1.00 0.00 C ATOM 71 CG MET A 8 6.193 -29.360 1.692 1.00 0.00 C ATOM 72 SD MET A 8 6.121 -29.345 3.493 1.00 0.00 S ATOM 73 CE MET A 8 7.863 -29.400 3.903 1.00 0.00 C ATOM 0 H MET A 8 3.090 -28.489 -0.363 1.00 0.00 H new ATOM 0 HA MET A 8 3.906 -28.323 2.469 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.619 -28.205 -0.015 1.00 0.00 H new ATOM 0 HB3 MET A 8 6.060 -27.247 1.384 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.710 -30.264 1.321 1.00 0.00 H new ATOM 0 HG3 MET A 8 7.235 -29.401 1.374 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.982 -29.396 4.986 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.305 -30.308 3.492 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.364 -28.529 3.480 1.00 0.00 H new ATOM 83 N TRP A 9 3.722 -25.812 2.427 1.00 0.00 N ATOM 84 CA TRP A 9 3.346 -24.402 2.449 1.00 0.00 C ATOM 85 C TRP A 9 4.534 -23.517 2.089 1.00 0.00 C ATOM 86 O TRP A 9 5.680 -23.966 2.098 1.00 0.00 O ATOM 87 CB TRP A 9 2.807 -24.018 3.829 1.00 0.00 C ATOM 88 CG TRP A 9 1.625 -24.835 4.253 1.00 0.00 C ATOM 89 CD1 TRP A 9 1.649 -26.047 4.883 1.00 0.00 C ATOM 90 CD2 TRP A 9 0.244 -24.500 4.076 1.00 0.00 C ATOM 91 NE1 TRP A 9 0.367 -26.485 5.108 1.00 0.00 N ATOM 92 CE2 TRP A 9 -0.514 -25.554 4.624 1.00 0.00 C ATOM 93 CE3 TRP A 9 -0.426 -23.412 3.511 1.00 0.00 C ATOM 94 CZ2 TRP A 9 -1.906 -25.550 4.620 1.00 0.00 C ATOM 95 CZ3 TRP A 9 -1.808 -23.409 3.508 1.00 0.00 C ATOM 96 CH2 TRP A 9 -2.536 -24.472 4.060 1.00 0.00 C ATOM 0 H TRP A 9 4.058 -26.173 3.320 1.00 0.00 H new ATOM 0 HA TRP A 9 2.564 -24.248 1.706 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.602 -24.132 4.566 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.528 -22.964 3.822 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.544 -26.582 5.163 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.112 -27.362 5.562 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.126 -22.588 3.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.469 -26.369 5.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -2.336 -22.573 3.073 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -3.615 -24.440 4.043 1.00 0.00 H new ATOM 107 N SER A 10 4.253 -22.257 1.773 1.00 0.00 N ATOM 108 CA SER A 10 5.299 -21.309 1.406 1.00 0.00 C ATOM 109 C SER A 10 5.154 -20.010 2.192 1.00 0.00 C ATOM 110 O SER A 10 4.056 -19.471 2.325 1.00 0.00 O ATOM 111 CB SER A 10 5.250 -21.019 -0.095 1.00 0.00 C ATOM 112 OG SER A 10 5.495 -22.193 -0.850 1.00 0.00 O ATOM 0 H SER A 10 3.310 -21.869 1.764 1.00 0.00 H new ATOM 0 HA SER A 10 6.263 -21.756 1.651 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.274 -20.611 -0.358 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.991 -20.260 -0.346 1.00 0.00 H new ATOM 0 HG SER A 10 5.456 -21.981 -1.806 1.00 0.00 H new ATOM 118 N TRP A 11 6.271 -19.512 2.711 1.00 0.00 N ATOM 119 CA TRP A 11 6.270 -18.275 3.484 1.00 0.00 C ATOM 120 C TRP A 11 6.896 -17.136 2.688 1.00 0.00 C ATOM 121 O TRP A 11 7.229 -17.296 1.514 1.00 0.00 O ATOM 122 CB TRP A 11 7.026 -18.471 4.799 1.00 0.00 C ATOM 123 CG TRP A 11 8.116 -19.496 4.711 1.00 0.00 C ATOM 124 CD1 TRP A 11 9.462 -19.266 4.742 1.00 0.00 C ATOM 125 CD2 TRP A 11 7.952 -20.912 4.575 1.00 0.00 C ATOM 126 NE1 TRP A 11 10.144 -20.454 4.634 1.00 0.00 N ATOM 127 CE2 TRP A 11 9.241 -21.479 4.531 1.00 0.00 C ATOM 128 CE3 TRP A 11 6.842 -21.757 4.489 1.00 0.00 C ATOM 129 CZ2 TRP A 11 9.447 -22.849 4.403 1.00 0.00 C ATOM 130 CZ3 TRP A 11 7.048 -23.117 4.362 1.00 0.00 C ATOM 131 CH2 TRP A 11 8.343 -23.653 4.321 1.00 0.00 C ATOM 0 H TRP A 11 7.189 -19.946 2.611 1.00 0.00 H new ATOM 0 HA TRP A 11 5.235 -18.013 3.704 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.457 -17.518 5.107 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.320 -18.768 5.575 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.922 -18.294 4.837 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.159 -20.556 4.631 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.841 -21.354 4.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.444 -23.263 4.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.197 -23.779 4.293 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.471 -24.721 4.223 1.00 0.00 H new ATOM 142 N ASP A 12 7.054 -15.986 3.335 1.00 0.00 N ATOM 143 CA ASP A 12 7.642 -14.819 2.687 1.00 0.00 C ATOM 144 C ASP A 12 9.161 -14.942 2.622 1.00 0.00 C ATOM 145 O ASP A 12 9.885 -13.993 2.924 1.00 0.00 O ATOM 146 CB ASP A 12 7.253 -13.543 3.435 1.00 0.00 C ATOM 147 CG ASP A 12 8.133 -13.289 4.643 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.054 -14.075 5.611 1.00 0.00 O ATOM 149 OD2 ASP A 12 8.901 -12.305 4.620 1.00 0.00 O ATOM 0 H ASP A 12 6.783 -15.837 4.307 1.00 0.00 H new ATOM 0 HA ASP A 12 7.255 -14.766 1.669 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.319 -12.693 2.756 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.214 -13.616 3.755 1.00 0.00 H new ATOM 154 N VAL A 13 9.638 -16.118 2.226 1.00 0.00 N ATOM 155 CA VAL A 13 11.071 -16.365 2.121 1.00 0.00 C ATOM 156 C VAL A 13 11.778 -15.213 1.415 1.00 0.00 C ATOM 157 O VAL A 13 12.977 -15.005 1.593 1.00 0.00 O ATOM 158 CB VAL A 13 11.361 -17.673 1.361 1.00 0.00 C ATOM 159 CG1 VAL A 13 11.082 -18.878 2.246 1.00 0.00 C ATOM 160 CG2 VAL A 13 10.540 -17.739 0.082 1.00 0.00 C ATOM 0 H VAL A 13 9.053 -16.914 1.973 1.00 0.00 H new ATOM 0 HA VAL A 13 11.452 -16.452 3.139 1.00 0.00 H new ATOM 0 HB VAL A 13 12.416 -17.689 1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.293 -19.793 1.692 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.718 -18.835 3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.035 -18.871 2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.757 -18.670 -0.442 1.00 0.00 H new ATOM 0 HG22 VAL A 13 9.479 -17.701 0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 13 10.795 -16.894 -0.558 1.00 0.00 H new ATOM 170 N GLU A 14 11.024 -14.467 0.613 1.00 0.00 N ATOM 171 CA GLU A 14 11.579 -13.335 -0.121 1.00 0.00 C ATOM 172 C GLU A 14 11.031 -12.016 0.417 1.00 0.00 C ATOM 173 O GLU A 14 9.818 -11.825 0.503 1.00 0.00 O ATOM 174 CB GLU A 14 11.263 -13.461 -1.612 1.00 0.00 C ATOM 175 CG GLU A 14 12.061 -14.547 -2.315 1.00 0.00 C ATOM 176 CD GLU A 14 13.463 -14.098 -2.677 1.00 0.00 C ATOM 177 OE1 GLU A 14 14.128 -13.480 -1.819 1.00 0.00 O ATOM 178 OE2 GLU A 14 13.896 -14.363 -3.818 1.00 0.00 O ATOM 0 H GLU A 14 10.029 -14.626 0.455 1.00 0.00 H new ATOM 0 HA GLU A 14 12.660 -13.342 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.200 -13.668 -1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.459 -12.505 -2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.119 -15.424 -1.671 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.535 -14.851 -3.220 1.00 0.00 H new ATOM 185 N CYS A 15 11.934 -11.111 0.779 1.00 0.00 N ATOM 186 CA CYS A 15 11.542 -9.811 1.310 1.00 0.00 C ATOM 187 C CYS A 15 11.202 -8.842 0.182 1.00 0.00 C ATOM 188 O CYS A 15 12.049 -8.066 -0.260 1.00 0.00 O ATOM 189 CB CYS A 15 12.662 -9.231 2.175 1.00 0.00 C ATOM 190 SG CYS A 15 14.262 -9.128 1.340 1.00 0.00 S ATOM 0 H CYS A 15 12.942 -11.254 0.714 1.00 0.00 H new ATOM 0 HA CYS A 15 10.653 -9.951 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.372 -8.234 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.770 -9.844 3.070 1.00 0.00 H new ATOM 0 HG CYS A 15 14.108 -8.572 0.175 1.00 0.00 H new ATOM 196 N ASP A 16 9.958 -8.895 -0.282 1.00 0.00 N ATOM 197 CA ASP A 16 9.506 -8.024 -1.360 1.00 0.00 C ATOM 198 C ASP A 16 8.203 -7.324 -0.983 1.00 0.00 C ATOM 199 O ASP A 16 7.181 -7.489 -1.650 1.00 0.00 O ATOM 200 CB ASP A 16 9.314 -8.826 -2.647 1.00 0.00 C ATOM 201 CG ASP A 16 10.421 -9.838 -2.869 1.00 0.00 C ATOM 202 OD1 ASP A 16 11.548 -9.600 -2.386 1.00 0.00 O ATOM 203 OD2 ASP A 16 10.160 -10.869 -3.524 1.00 0.00 O ATOM 0 H ASP A 16 9.245 -9.532 0.072 1.00 0.00 H new ATOM 0 HA ASP A 16 10.271 -7.265 -1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.355 -9.343 -2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.275 -8.143 -3.495 1.00 0.00 H new ATOM 208 N THR A 17 8.246 -6.544 0.092 1.00 0.00 N ATOM 209 CA THR A 17 7.070 -5.821 0.560 1.00 0.00 C ATOM 210 C THR A 17 7.387 -4.349 0.796 1.00 0.00 C ATOM 211 O THR A 17 8.354 -4.014 1.480 1.00 0.00 O ATOM 212 CB THR A 17 6.516 -6.431 1.861 1.00 0.00 C ATOM 213 OG1 THR A 17 5.860 -7.672 1.580 1.00 0.00 O ATOM 214 CG2 THR A 17 5.541 -5.477 2.534 1.00 0.00 C ATOM 0 H THR A 17 9.083 -6.397 0.656 1.00 0.00 H new ATOM 0 HA THR A 17 6.315 -5.906 -0.222 1.00 0.00 H new ATOM 0 HB THR A 17 7.352 -6.608 2.538 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.512 -8.054 2.413 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.163 -5.930 3.451 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.051 -4.544 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.709 -5.272 1.861 1.00 0.00 H new ATOM 222 N CYS A 18 6.565 -3.473 0.228 1.00 0.00 N ATOM 223 CA CYS A 18 6.757 -2.036 0.377 1.00 0.00 C ATOM 224 C CYS A 18 6.930 -1.659 1.846 1.00 0.00 C ATOM 225 O CYS A 18 5.996 -1.768 2.640 1.00 0.00 O ATOM 226 CB CYS A 18 5.569 -1.277 -0.218 1.00 0.00 C ATOM 227 SG CYS A 18 5.673 0.532 -0.030 1.00 0.00 S ATOM 0 H CYS A 18 5.759 -3.734 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 18 7.664 -1.759 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.492 -1.518 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.653 -1.629 0.256 1.00 0.00 H new ATOM 232 N ALA A 19 8.132 -1.216 2.199 1.00 0.00 N ATOM 233 CA ALA A 19 8.428 -0.822 3.571 1.00 0.00 C ATOM 234 C ALA A 19 7.762 0.506 3.916 1.00 0.00 C ATOM 235 O ALA A 19 7.417 0.756 5.072 1.00 0.00 O ATOM 236 CB ALA A 19 9.932 -0.730 3.781 1.00 0.00 C ATOM 0 H ALA A 19 8.917 -1.121 1.554 1.00 0.00 H new ATOM 0 HA ALA A 19 8.025 -1.585 4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.138 -0.435 4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.387 -1.701 3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.350 0.012 3.100 1.00 0.00 H new ATOM 242 N ILE A 20 7.585 1.353 2.908 1.00 0.00 N ATOM 243 CA ILE A 20 6.960 2.655 3.106 1.00 0.00 C ATOM 244 C ILE A 20 5.626 2.520 3.833 1.00 0.00 C ATOM 245 O ILE A 20 5.331 3.276 4.759 1.00 0.00 O ATOM 246 CB ILE A 20 6.731 3.379 1.766 1.00 0.00 C ATOM 247 CG1 ILE A 20 8.046 3.496 0.993 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.126 4.755 2.004 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.858 3.645 -0.500 1.00 0.00 C ATOM 0 H ILE A 20 7.865 1.161 1.946 1.00 0.00 H new ATOM 0 HA ILE A 20 7.645 3.244 3.716 1.00 0.00 H new ATOM 0 HB ILE A 20 6.031 2.794 1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.603 4.354 1.368 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.653 2.612 1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.970 5.254 1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.171 4.648 2.518 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.803 5.349 2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.832 3.722 -0.983 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.328 2.775 -0.889 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.278 4.545 -0.706 1.00 0.00 H new ATOM 261 N CYS A 21 4.823 1.550 3.407 1.00 0.00 N ATOM 262 CA CYS A 21 3.520 1.314 4.018 1.00 0.00 C ATOM 263 C CYS A 21 3.442 -0.092 4.606 1.00 0.00 C ATOM 264 O CYS A 21 2.479 -0.438 5.290 1.00 0.00 O ATOM 265 CB CYS A 21 2.407 1.509 2.986 1.00 0.00 C ATOM 266 SG CYS A 21 2.450 0.314 1.611 1.00 0.00 S ATOM 0 H CYS A 21 5.052 0.915 2.642 1.00 0.00 H new ATOM 0 HA CYS A 21 3.389 2.035 4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.443 1.434 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.476 2.518 2.579 1.00 0.00 H new ATOM 271 N ARG A 22 4.464 -0.898 4.334 1.00 0.00 N ATOM 272 CA ARG A 22 4.511 -2.267 4.836 1.00 0.00 C ATOM 273 C ARG A 22 3.404 -3.112 4.213 1.00 0.00 C ATOM 274 O ARG A 22 2.780 -3.931 4.888 1.00 0.00 O ATOM 275 CB ARG A 22 4.381 -2.279 6.360 1.00 0.00 C ATOM 276 CG ARG A 22 5.457 -1.474 7.070 1.00 0.00 C ATOM 277 CD ARG A 22 6.809 -2.166 6.998 1.00 0.00 C ATOM 278 NE ARG A 22 7.748 -1.636 7.982 1.00 0.00 N ATOM 279 CZ ARG A 22 8.821 -2.295 8.404 1.00 0.00 C ATOM 280 NH1 ARG A 22 9.089 -3.504 7.930 1.00 0.00 N ATOM 281 NH2 ARG A 22 9.629 -1.746 9.302 1.00 0.00 N ATOM 0 H ARG A 22 5.269 -0.627 3.770 1.00 0.00 H new ATOM 0 HA ARG A 22 5.473 -2.697 4.558 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.403 -1.885 6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.420 -3.310 6.711 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.529 -0.484 6.619 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.176 -1.330 8.113 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.678 -3.236 7.162 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.225 -2.045 5.998 1.00 0.00 H new ATOM 0 HE ARG A 22 7.570 -0.708 8.367 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.470 -3.930 7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.914 -4.008 8.256 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.426 -0.816 9.669 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.453 -2.254 9.625 1.00 0.00 H new ATOM 295 N VAL A 23 3.166 -2.908 2.921 1.00 0.00 N ATOM 296 CA VAL A 23 2.135 -3.651 2.207 1.00 0.00 C ATOM 297 C VAL A 23 2.717 -4.376 0.999 1.00 0.00 C ATOM 298 O VAL A 23 3.609 -3.861 0.325 1.00 0.00 O ATOM 299 CB VAL A 23 0.998 -2.724 1.737 1.00 0.00 C ATOM 300 CG1 VAL A 23 -0.069 -3.519 1.000 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.398 -1.976 2.917 1.00 0.00 C ATOM 0 H VAL A 23 3.674 -2.234 2.348 1.00 0.00 H new ATOM 0 HA VAL A 23 1.731 -4.383 2.906 1.00 0.00 H new ATOM 0 HB VAL A 23 1.413 -1.991 1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.864 -2.847 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.374 -4.004 0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.483 -4.276 1.666 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.404 -1.326 2.566 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.003 -2.691 3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.170 -1.374 3.397 1.00 0.00 H new ATOM 311 N GLN A 24 2.207 -5.574 0.732 1.00 0.00 N ATOM 312 CA GLN A 24 2.677 -6.370 -0.396 1.00 0.00 C ATOM 313 C GLN A 24 2.809 -5.512 -1.650 1.00 0.00 C ATOM 314 O GLN A 24 1.812 -5.140 -2.268 1.00 0.00 O ATOM 315 CB GLN A 24 1.722 -7.535 -0.658 1.00 0.00 C ATOM 316 CG GLN A 24 1.809 -8.640 0.382 1.00 0.00 C ATOM 317 CD GLN A 24 1.448 -8.161 1.774 1.00 0.00 C ATOM 318 OE1 GLN A 24 0.301 -7.801 2.041 1.00 0.00 O ATOM 319 NE2 GLN A 24 2.428 -8.153 2.670 1.00 0.00 N ATOM 0 H GLN A 24 1.469 -6.015 1.281 1.00 0.00 H new ATOM 0 HA GLN A 24 3.661 -6.766 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.700 -7.156 -0.689 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.936 -7.955 -1.641 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.142 -9.454 0.098 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.821 -9.045 0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.364 -8.460 2.405 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.245 -7.840 3.623 1.00 0.00 H new ATOM 328 N VAL A 25 4.047 -5.202 -2.021 1.00 0.00 N ATOM 329 CA VAL A 25 4.310 -4.389 -3.202 1.00 0.00 C ATOM 330 C VAL A 25 3.496 -4.875 -4.396 1.00 0.00 C ATOM 331 O VAL A 25 3.086 -4.083 -5.244 1.00 0.00 O ATOM 332 CB VAL A 25 5.805 -4.404 -3.573 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.296 -5.833 -3.752 1.00 0.00 C ATOM 334 CG2 VAL A 25 6.050 -3.586 -4.832 1.00 0.00 C ATOM 0 H VAL A 25 4.884 -5.502 -1.521 1.00 0.00 H new ATOM 0 HA VAL A 25 4.015 -3.369 -2.956 1.00 0.00 H new ATOM 0 HB VAL A 25 6.369 -3.951 -2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.354 -5.824 -4.014 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.157 -6.385 -2.822 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.729 -6.315 -4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.111 -3.608 -5.079 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.476 -4.008 -5.657 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.738 -2.555 -4.663 1.00 0.00 H new ATOM 344 N MET A 26 3.266 -6.182 -4.456 1.00 0.00 N ATOM 345 CA MET A 26 2.499 -6.774 -5.546 1.00 0.00 C ATOM 346 C MET A 26 1.045 -6.318 -5.498 1.00 0.00 C ATOM 347 O MET A 26 0.406 -6.137 -6.535 1.00 0.00 O ATOM 348 CB MET A 26 2.569 -8.301 -5.477 1.00 0.00 C ATOM 349 CG MET A 26 3.889 -8.872 -5.969 1.00 0.00 C ATOM 350 SD MET A 26 3.897 -9.172 -7.747 1.00 0.00 S ATOM 351 CE MET A 26 4.875 -7.785 -8.320 1.00 0.00 C ATOM 0 H MET A 26 3.600 -6.852 -3.763 1.00 0.00 H new ATOM 0 HA MET A 26 2.935 -6.439 -6.487 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.407 -8.618 -4.447 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.757 -8.721 -6.071 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.695 -8.183 -5.717 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.094 -9.806 -5.446 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.425 -7.370 -9.222 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.908 -7.019 -7.546 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.888 -8.121 -8.541 1.00 0.00 H new ATOM 361 N ASP A 27 0.527 -6.133 -4.288 1.00 0.00 N ATOM 362 CA ASP A 27 -0.852 -5.697 -4.106 1.00 0.00 C ATOM 363 C ASP A 27 -0.912 -4.209 -3.771 1.00 0.00 C ATOM 364 O ASP A 27 0.118 -3.565 -3.577 1.00 0.00 O ATOM 365 CB ASP A 27 -1.524 -6.508 -2.997 1.00 0.00 C ATOM 366 CG ASP A 27 -3.018 -6.656 -3.211 1.00 0.00 C ATOM 367 OD1 ASP A 27 -3.453 -6.644 -4.381 1.00 0.00 O ATOM 368 OD2 ASP A 27 -3.750 -6.783 -2.208 1.00 0.00 O ATOM 0 H ASP A 27 1.042 -6.278 -3.419 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.386 -5.863 -5.042 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.068 -7.497 -2.946 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.344 -6.024 -2.037 1.00 0.00 H new ATOM 373 N ALA A 28 -2.125 -3.670 -3.708 1.00 0.00 N ATOM 374 CA ALA A 28 -2.319 -2.260 -3.396 1.00 0.00 C ATOM 375 C ALA A 28 -2.076 -1.986 -1.916 1.00 0.00 C ATOM 376 O ALA A 28 -2.384 -2.817 -1.062 1.00 0.00 O ATOM 377 CB ALA A 28 -3.720 -1.819 -3.794 1.00 0.00 C ATOM 0 H ALA A 28 -2.988 -4.189 -3.869 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.592 -1.684 -3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.851 -0.764 -3.555 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.858 -1.969 -4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.456 -2.409 -3.247 1.00 0.00 H new ATOM 383 N CYS A 29 -1.522 -0.815 -1.619 1.00 0.00 N ATOM 384 CA CYS A 29 -1.236 -0.431 -0.242 1.00 0.00 C ATOM 385 C CYS A 29 -2.526 -0.268 0.556 1.00 0.00 C ATOM 386 O CYS A 29 -3.615 -0.185 -0.013 1.00 0.00 O ATOM 387 CB CYS A 29 -0.435 0.872 -0.210 1.00 0.00 C ATOM 388 SG CYS A 29 -1.340 2.317 -0.851 1.00 0.00 S ATOM 0 H CYS A 29 -1.262 -0.115 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.645 -1.224 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.131 1.074 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.477 0.740 -0.793 1.00 0.00 H new ATOM 393 N LEU A 30 -2.396 -0.223 1.877 1.00 0.00 N ATOM 394 CA LEU A 30 -3.551 -0.069 2.755 1.00 0.00 C ATOM 395 C LEU A 30 -4.256 1.260 2.500 1.00 0.00 C ATOM 396 O LEU A 30 -5.411 1.444 2.884 1.00 0.00 O ATOM 397 CB LEU A 30 -3.118 -0.157 4.220 1.00 0.00 C ATOM 398 CG LEU A 30 -3.063 -1.562 4.820 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.330 -1.545 6.152 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.467 -2.125 4.989 1.00 0.00 C ATOM 0 H LEU A 30 -1.502 -0.291 2.364 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.250 -0.877 2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.131 0.295 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.803 0.445 4.817 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.514 -2.208 4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.301 -2.554 6.564 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.312 -1.184 6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.851 -0.885 6.845 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.409 -3.126 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.041 -1.479 5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.959 -2.174 4.017 1.00 0.00 H new ATOM 412 N ARG A 31 -3.553 2.181 1.848 1.00 0.00 N ATOM 413 CA ARG A 31 -4.112 3.492 1.541 1.00 0.00 C ATOM 414 C ARG A 31 -4.974 3.434 0.284 1.00 0.00 C ATOM 415 O ARG A 31 -5.937 4.188 0.143 1.00 0.00 O ATOM 416 CB ARG A 31 -2.991 4.517 1.357 1.00 0.00 C ATOM 417 CG ARG A 31 -2.030 4.586 2.533 1.00 0.00 C ATOM 418 CD ARG A 31 -2.755 4.929 3.825 1.00 0.00 C ATOM 419 NE ARG A 31 -1.869 5.565 4.797 1.00 0.00 N ATOM 420 CZ ARG A 31 -2.155 5.676 6.090 1.00 0.00 C ATOM 421 NH1 ARG A 31 -3.297 5.196 6.563 1.00 0.00 N ATOM 422 NH2 ARG A 31 -1.298 6.267 6.911 1.00 0.00 N ATOM 0 H ARG A 31 -2.596 2.043 1.523 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.740 3.797 2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.431 4.272 0.455 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.432 5.501 1.201 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.520 3.629 2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.264 5.335 2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.590 5.594 3.606 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.175 4.021 4.257 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.982 5.945 4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.958 4.740 5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.514 5.282 7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.419 6.637 6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.518 6.352 7.903 1.00 0.00 H new ATOM 436 N CYS A 32 -4.622 2.534 -0.628 1.00 0.00 N ATOM 437 CA CYS A 32 -5.362 2.378 -1.875 1.00 0.00 C ATOM 438 C CYS A 32 -6.491 1.364 -1.714 1.00 0.00 C ATOM 439 O CYS A 32 -7.603 1.578 -2.194 1.00 0.00 O ATOM 440 CB CYS A 32 -4.421 1.936 -2.998 1.00 0.00 C ATOM 441 SG CYS A 32 -3.345 3.262 -3.632 1.00 0.00 S ATOM 0 H CYS A 32 -3.828 1.901 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.798 3.343 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.797 1.119 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.016 1.541 -3.821 1.00 0.00 H new ATOM 446 N GLN A 33 -6.195 0.261 -1.034 1.00 0.00 N ATOM 447 CA GLN A 33 -7.185 -0.786 -0.810 1.00 0.00 C ATOM 448 C GLN A 33 -8.403 -0.235 -0.074 1.00 0.00 C ATOM 449 O GLN A 33 -9.515 -0.738 -0.232 1.00 0.00 O ATOM 450 CB GLN A 33 -6.570 -1.937 -0.012 1.00 0.00 C ATOM 451 CG GLN A 33 -5.452 -2.658 -0.748 1.00 0.00 C ATOM 452 CD GLN A 33 -5.204 -4.053 -0.210 1.00 0.00 C ATOM 453 OE1 GLN A 33 -6.060 -4.932 -0.314 1.00 0.00 O ATOM 454 NE2 GLN A 33 -4.028 -4.264 0.370 1.00 0.00 N ATOM 0 H GLN A 33 -5.279 0.069 -0.629 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.508 -1.159 -1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -6.182 -1.549 0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.352 -2.654 0.237 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.701 -2.720 -1.807 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.535 -2.074 -0.670 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.348 -3.507 0.434 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.805 -5.184 0.751 1.00 0.00 H new ATOM 463 N ALA A 34 -8.183 0.800 0.730 1.00 0.00 N ATOM 464 CA ALA A 34 -9.263 1.419 1.489 1.00 0.00 C ATOM 465 C ALA A 34 -9.949 2.512 0.676 1.00 0.00 C ATOM 466 O ALA A 34 -11.163 2.691 0.761 1.00 0.00 O ATOM 467 CB ALA A 34 -8.730 1.988 2.796 1.00 0.00 C ATOM 0 H ALA A 34 -7.268 1.227 0.873 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.003 0.651 1.714 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.547 2.447 3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.292 1.186 3.390 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.969 2.739 2.583 1.00 0.00 H new ATOM 473 N GLU A 35 -9.162 3.239 -0.112 1.00 0.00 N ATOM 474 CA GLU A 35 -9.696 4.315 -0.939 1.00 0.00 C ATOM 475 C GLU A 35 -10.120 3.790 -2.308 1.00 0.00 C ATOM 476 O GLU A 35 -10.561 4.552 -3.167 1.00 0.00 O ATOM 477 CB GLU A 35 -8.655 5.424 -1.106 1.00 0.00 C ATOM 478 CG GLU A 35 -8.173 6.009 0.210 1.00 0.00 C ATOM 479 CD GLU A 35 -6.892 6.808 0.059 1.00 0.00 C ATOM 480 OE1 GLU A 35 -6.061 6.441 -0.797 1.00 0.00 O ATOM 481 OE2 GLU A 35 -6.722 7.800 0.799 1.00 0.00 O ATOM 0 H GLU A 35 -8.155 3.103 -0.195 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.574 4.723 -0.438 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.799 5.028 -1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.081 6.222 -1.714 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.950 6.651 0.624 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.011 5.202 0.925 1.00 0.00 H new ATOM 488 N ASN A 36 -9.982 2.482 -2.502 1.00 0.00 N ATOM 489 CA ASN A 36 -10.349 1.854 -3.766 1.00 0.00 C ATOM 490 C ASN A 36 -9.522 2.422 -4.916 1.00 0.00 C ATOM 491 O ASN A 36 -10.055 2.746 -5.978 1.00 0.00 O ATOM 492 CB ASN A 36 -11.840 2.057 -4.046 1.00 0.00 C ATOM 493 CG ASN A 36 -12.705 1.707 -2.852 1.00 0.00 C ATOM 494 OD1 ASN A 36 -12.284 0.968 -1.962 1.00 0.00 O ATOM 495 ND2 ASN A 36 -13.923 2.237 -2.828 1.00 0.00 N ATOM 0 H ASN A 36 -9.619 1.837 -1.800 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.143 0.787 -3.686 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.016 3.095 -4.327 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -12.134 1.442 -4.897 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -14.551 2.037 -2.050 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -14.230 2.844 -3.588 1.00 0.00 H new ATOM 502 N LYS A 37 -8.217 2.539 -4.697 1.00 0.00 N ATOM 503 CA LYS A 37 -7.314 3.065 -5.714 1.00 0.00 C ATOM 504 C LYS A 37 -6.265 2.028 -6.100 1.00 0.00 C ATOM 505 O LYS A 37 -5.228 2.364 -6.671 1.00 0.00 O ATOM 506 CB LYS A 37 -6.628 4.336 -5.208 1.00 0.00 C ATOM 507 CG LYS A 37 -7.554 5.261 -4.437 1.00 0.00 C ATOM 508 CD LYS A 37 -6.776 6.192 -3.522 1.00 0.00 C ATOM 509 CE LYS A 37 -6.040 7.264 -4.312 1.00 0.00 C ATOM 510 NZ LYS A 37 -5.058 7.999 -3.467 1.00 0.00 N ATOM 0 H LYS A 37 -7.760 2.276 -3.823 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.904 3.305 -6.598 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.791 4.057 -4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.212 4.877 -6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.148 5.849 -5.137 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.253 4.668 -3.846 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.459 6.664 -2.815 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.061 5.614 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.522 6.804 -5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.761 7.968 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.242 9.021 -3.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.152 7.691 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.094 7.799 -3.802 1.00 0.00 H new ATOM 524 N GLN A 38 -6.543 0.767 -5.786 1.00 0.00 N ATOM 525 CA GLN A 38 -5.623 -0.319 -6.101 1.00 0.00 C ATOM 526 C GLN A 38 -5.329 -0.367 -7.597 1.00 0.00 C ATOM 527 O GLN A 38 -4.177 -0.506 -8.008 1.00 0.00 O ATOM 528 CB GLN A 38 -6.203 -1.658 -5.640 1.00 0.00 C ATOM 529 CG GLN A 38 -7.722 -1.690 -5.626 1.00 0.00 C ATOM 530 CD GLN A 38 -8.303 -1.264 -4.292 1.00 0.00 C ATOM 531 OE1 GLN A 38 -7.910 -0.242 -3.729 1.00 0.00 O ATOM 532 NE2 GLN A 38 -9.244 -2.047 -3.779 1.00 0.00 N ATOM 0 H GLN A 38 -7.398 0.472 -5.314 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.688 -0.134 -5.571 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.837 -2.448 -6.296 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.834 -1.879 -4.638 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.103 -1.035 -6.409 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.062 -2.699 -5.861 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.539 -2.885 -4.280 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.672 -1.811 -2.884 1.00 0.00 H new ATOM 541 N GLU A 39 -6.378 -0.251 -8.405 1.00 0.00 N ATOM 542 CA GLU A 39 -6.231 -0.282 -9.855 1.00 0.00 C ATOM 543 C GLU A 39 -5.112 0.650 -10.309 1.00 0.00 C ATOM 544 O GLU A 39 -4.466 0.412 -11.330 1.00 0.00 O ATOM 545 CB GLU A 39 -7.545 0.113 -10.532 1.00 0.00 C ATOM 546 CG GLU A 39 -8.633 -0.940 -10.411 1.00 0.00 C ATOM 547 CD GLU A 39 -9.698 -0.805 -11.482 1.00 0.00 C ATOM 548 OE1 GLU A 39 -9.332 -0.612 -12.660 1.00 0.00 O ATOM 549 OE2 GLU A 39 -10.896 -0.892 -11.142 1.00 0.00 O ATOM 0 H GLU A 39 -7.338 -0.135 -8.080 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.972 -1.300 -10.146 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.903 1.045 -10.095 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.356 0.308 -11.588 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.183 -1.931 -10.474 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.099 -0.864 -9.429 1.00 0.00 H new ATOM 556 N ASP A 40 -4.889 1.713 -9.544 1.00 0.00 N ATOM 557 CA ASP A 40 -3.848 2.682 -9.866 1.00 0.00 C ATOM 558 C ASP A 40 -2.552 2.352 -9.132 1.00 0.00 C ATOM 559 O ASP A 40 -1.461 2.682 -9.597 1.00 0.00 O ATOM 560 CB ASP A 40 -4.307 4.096 -9.504 1.00 0.00 C ATOM 561 CG ASP A 40 -5.149 4.728 -10.595 1.00 0.00 C ATOM 562 OD1 ASP A 40 -5.952 4.004 -11.220 1.00 0.00 O ATOM 563 OD2 ASP A 40 -5.006 5.947 -10.823 1.00 0.00 O ATOM 0 H ASP A 40 -5.415 1.925 -8.696 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.660 2.633 -10.939 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.882 4.063 -8.579 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.434 4.721 -9.315 1.00 0.00 H new ATOM 568 N CYS A 41 -2.679 1.699 -7.982 1.00 0.00 N ATOM 569 CA CYS A 41 -1.519 1.324 -7.182 1.00 0.00 C ATOM 570 C CYS A 41 -0.651 0.312 -7.923 1.00 0.00 C ATOM 571 O CYS A 41 -0.756 -0.894 -7.699 1.00 0.00 O ATOM 572 CB CYS A 41 -1.966 0.744 -5.839 1.00 0.00 C ATOM 573 SG CYS A 41 -0.738 0.925 -4.505 1.00 0.00 S ATOM 0 H CYS A 41 -3.575 1.418 -7.583 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.926 2.221 -7.003 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.892 1.232 -5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.192 -0.314 -5.969 1.00 0.00 H new ATOM 578 N VAL A 42 0.206 0.811 -8.808 1.00 0.00 N ATOM 579 CA VAL A 42 1.094 -0.050 -9.581 1.00 0.00 C ATOM 580 C VAL A 42 2.405 -0.293 -8.842 1.00 0.00 C ATOM 581 O VAL A 42 2.600 0.189 -7.727 1.00 0.00 O ATOM 582 CB VAL A 42 1.401 0.559 -10.963 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.120 0.743 -11.762 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.140 1.880 -10.810 1.00 0.00 C ATOM 0 H VAL A 42 0.304 1.806 -9.008 1.00 0.00 H new ATOM 0 HA VAL A 42 0.576 -1.000 -9.717 1.00 0.00 H new ATOM 0 HB VAL A 42 2.045 -0.130 -11.510 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.357 1.174 -12.735 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.364 -0.224 -11.901 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.552 1.411 -11.223 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.349 2.296 -11.795 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.523 2.578 -10.244 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.078 1.713 -10.280 1.00 0.00 H new ATOM 594 N VAL A 43 3.302 -1.045 -9.472 1.00 0.00 N ATOM 595 CA VAL A 43 4.596 -1.352 -8.875 1.00 0.00 C ATOM 596 C VAL A 43 5.724 -0.638 -9.612 1.00 0.00 C ATOM 597 O VAL A 43 5.908 -0.821 -10.815 1.00 0.00 O ATOM 598 CB VAL A 43 4.872 -2.867 -8.882 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.259 -3.160 -8.330 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.806 -3.606 -8.087 1.00 0.00 C ATOM 0 H VAL A 43 3.156 -1.453 -10.396 1.00 0.00 H new ATOM 0 HA VAL A 43 4.560 -1.001 -7.844 1.00 0.00 H new ATOM 0 HB VAL A 43 4.835 -3.221 -9.912 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.436 -4.235 -8.343 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.008 -2.662 -8.945 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.328 -2.793 -7.306 1.00 0.00 H new ATOM 0 HG21 VAL A 43 4.017 -4.675 -8.102 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.809 -3.250 -7.057 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.828 -3.422 -8.532 1.00 0.00 H new ATOM 610 N VAL A 44 6.479 0.176 -8.881 1.00 0.00 N ATOM 611 CA VAL A 44 7.591 0.917 -9.464 1.00 0.00 C ATOM 612 C VAL A 44 8.930 0.328 -9.033 1.00 0.00 C ATOM 613 O VAL A 44 9.306 0.408 -7.863 1.00 0.00 O ATOM 614 CB VAL A 44 7.545 2.404 -9.065 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.682 2.558 -7.558 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.631 3.184 -9.790 1.00 0.00 C ATOM 0 H VAL A 44 6.341 0.339 -7.884 1.00 0.00 H new ATOM 0 HA VAL A 44 7.493 0.835 -10.546 1.00 0.00 H new ATOM 0 HB VAL A 44 6.578 2.811 -9.361 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.647 3.615 -7.296 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.864 2.034 -7.063 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.633 2.135 -7.234 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.584 4.233 -9.496 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.608 2.777 -9.528 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.481 3.102 -10.866 1.00 0.00 H new ATOM 626 N TRP A 45 9.644 -0.261 -9.984 1.00 0.00 N ATOM 627 CA TRP A 45 10.942 -0.864 -9.703 1.00 0.00 C ATOM 628 C TRP A 45 12.052 0.180 -9.768 1.00 0.00 C ATOM 629 O TRP A 45 12.070 1.026 -10.661 1.00 0.00 O ATOM 630 CB TRP A 45 11.229 -1.993 -10.694 1.00 0.00 C ATOM 631 CG TRP A 45 10.283 -3.149 -10.568 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.448 -4.261 -9.793 1.00 0.00 C ATOM 633 CD2 TRP A 45 9.028 -3.306 -11.238 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.370 -5.101 -9.941 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.485 -4.537 -10.821 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.308 -2.526 -12.147 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.258 -5.004 -11.285 1.00 0.00 C ATOM 638 CZ3 TRP A 45 7.091 -2.991 -12.607 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.575 -4.220 -12.175 1.00 0.00 C ATOM 0 H TRP A 45 9.347 -0.334 -10.957 1.00 0.00 H new ATOM 0 HA TRP A 45 10.913 -1.275 -8.694 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.176 -1.598 -11.709 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.248 -2.349 -10.543 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.300 -4.452 -9.157 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.249 -5.998 -9.472 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.696 -1.576 -12.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.859 -5.952 -10.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.528 -2.397 -13.312 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.620 -4.555 -12.552 1.00 0.00 H new ATOM 650 N GLY A 46 12.977 0.114 -8.815 1.00 0.00 N ATOM 651 CA GLY A 46 14.077 1.059 -8.782 1.00 0.00 C ATOM 652 C GLY A 46 15.374 0.457 -9.286 1.00 0.00 C ATOM 653 O GLY A 46 15.508 -0.763 -9.366 1.00 0.00 O ATOM 0 H GLY A 46 12.984 -0.578 -8.065 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.824 1.928 -9.389 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.217 1.413 -7.761 1.00 0.00 H new ATOM 657 N GLU A 47 16.330 1.315 -9.627 1.00 0.00 N ATOM 658 CA GLU A 47 17.622 0.859 -10.128 1.00 0.00 C ATOM 659 C GLU A 47 18.279 -0.102 -9.141 1.00 0.00 C ATOM 660 O GLU A 47 19.009 -1.011 -9.536 1.00 0.00 O ATOM 661 CB GLU A 47 18.544 2.053 -10.385 1.00 0.00 C ATOM 662 CG GLU A 47 18.434 2.615 -11.792 1.00 0.00 C ATOM 663 CD GLU A 47 17.043 2.460 -12.375 1.00 0.00 C ATOM 664 OE1 GLU A 47 16.096 3.056 -11.820 1.00 0.00 O ATOM 665 OE2 GLU A 47 16.901 1.742 -13.388 1.00 0.00 O ATOM 0 H GLU A 47 16.235 2.329 -9.566 1.00 0.00 H new ATOM 0 HA GLU A 47 17.454 0.330 -11.066 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.312 2.841 -9.669 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.575 1.751 -10.203 1.00 0.00 H new ATOM 0 HG2 GLU A 47 18.703 3.671 -11.779 1.00 0.00 H new ATOM 0 HG3 GLU A 47 19.153 2.111 -12.438 1.00 0.00 H new ATOM 672 N CYS A 48 18.014 0.106 -7.856 1.00 0.00 N ATOM 673 CA CYS A 48 18.579 -0.740 -6.812 1.00 0.00 C ATOM 674 C CYS A 48 17.960 -2.134 -6.847 1.00 0.00 C ATOM 675 O CYS A 48 18.326 -3.007 -6.061 1.00 0.00 O ATOM 676 CB CYS A 48 18.358 -0.106 -5.437 1.00 0.00 C ATOM 677 SG CYS A 48 16.606 0.162 -5.015 1.00 0.00 S ATOM 0 H CYS A 48 17.411 0.854 -7.512 1.00 0.00 H new ATOM 0 HA CYS A 48 19.650 -0.832 -6.994 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.810 -0.744 -4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 48 18.880 0.850 -5.402 1.00 0.00 H new ATOM 682 N ASN A 49 17.020 -2.335 -7.764 1.00 0.00 N ATOM 683 CA ASN A 49 16.350 -3.623 -7.902 1.00 0.00 C ATOM 684 C ASN A 49 15.366 -3.849 -6.758 1.00 0.00 C ATOM 685 O ASN A 49 15.330 -4.925 -6.160 1.00 0.00 O ATOM 686 CB ASN A 49 17.378 -4.755 -7.938 1.00 0.00 C ATOM 687 CG ASN A 49 16.814 -6.029 -8.537 1.00 0.00 C ATOM 688 OD1 ASN A 49 16.501 -6.980 -7.820 1.00 0.00 O ATOM 689 ND2 ASN A 49 16.682 -6.054 -9.858 1.00 0.00 N ATOM 0 H ASN A 49 16.705 -1.623 -8.423 1.00 0.00 H new ATOM 0 HA ASN A 49 15.794 -3.617 -8.840 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.245 -4.437 -8.518 1.00 0.00 H new ATOM 0 HB3 ASN A 49 17.728 -4.957 -6.926 1.00 0.00 H new ATOM 0 HD21 ASN A 49 16.308 -6.884 -10.318 1.00 0.00 H new ATOM 0 HD22 ASN A 49 16.954 -5.243 -10.413 1.00 0.00 H new ATOM 696 N HIS A 50 14.570 -2.828 -6.458 1.00 0.00 N ATOM 697 CA HIS A 50 13.585 -2.916 -5.386 1.00 0.00 C ATOM 698 C HIS A 50 12.227 -2.399 -5.853 1.00 0.00 C ATOM 699 O HIS A 50 12.114 -1.275 -6.342 1.00 0.00 O ATOM 700 CB HIS A 50 14.054 -2.122 -4.167 1.00 0.00 C ATOM 701 CG HIS A 50 15.157 -2.790 -3.406 1.00 0.00 C ATOM 702 ND1 HIS A 50 15.983 -2.116 -2.530 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.568 -4.080 -3.391 1.00 0.00 C ATOM 704 CE1 HIS A 50 16.855 -2.963 -2.011 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.624 -4.161 -2.517 1.00 0.00 N ATOM 0 H HIS A 50 14.588 -1.930 -6.942 1.00 0.00 H new ATOM 0 HA HIS A 50 13.479 -3.965 -5.108 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.392 -1.138 -4.492 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.207 -1.963 -3.499 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.144 -4.894 -3.961 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.625 -2.717 -1.295 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.146 -5.009 -2.295 1.00 0.00 H new ATOM 713 N SER A 51 11.199 -3.227 -5.698 1.00 0.00 N ATOM 714 CA SER A 51 9.850 -2.856 -6.107 1.00 0.00 C ATOM 715 C SER A 51 9.138 -2.085 -4.999 1.00 0.00 C ATOM 716 O SER A 51 9.241 -2.432 -3.822 1.00 0.00 O ATOM 717 CB SER A 51 9.044 -4.103 -6.475 1.00 0.00 C ATOM 718 OG SER A 51 8.993 -5.015 -5.392 1.00 0.00 O ATOM 0 H SER A 51 11.275 -4.160 -5.292 1.00 0.00 H new ATOM 0 HA SER A 51 9.928 -2.211 -6.982 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.032 -3.815 -6.760 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.493 -4.588 -7.342 1.00 0.00 H new ATOM 0 HG SER A 51 8.765 -5.907 -5.726 1.00 0.00 H new ATOM 724 N PHE A 52 8.417 -1.038 -5.384 1.00 0.00 N ATOM 725 CA PHE A 52 7.689 -0.216 -4.424 1.00 0.00 C ATOM 726 C PHE A 52 6.362 0.257 -5.010 1.00 0.00 C ATOM 727 O PHE A 52 6.048 -0.018 -6.169 1.00 0.00 O ATOM 728 CB PHE A 52 8.534 0.989 -4.008 1.00 0.00 C ATOM 729 CG PHE A 52 9.751 0.620 -3.209 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.663 0.419 -1.841 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.983 0.475 -3.826 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.782 0.080 -1.103 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.106 0.136 -3.093 1.00 0.00 C ATOM 734 CZ PHE A 52 12.005 -0.063 -1.730 1.00 0.00 C ATOM 0 H PHE A 52 8.321 -0.738 -6.354 1.00 0.00 H new ATOM 0 HA PHE A 52 7.481 -0.826 -3.545 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.846 1.530 -4.901 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.917 1.670 -3.422 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.710 0.528 -1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 52 11.068 0.628 -4.892 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.700 -0.073 -0.037 1.00 0.00 H new ATOM 0 HE2 PHE A 52 13.061 0.027 -3.586 1.00 0.00 H new ATOM 0 HZ PHE A 52 12.880 -0.330 -1.156 1.00 0.00 H new ATOM 744 N HIS A 53 5.585 0.970 -4.200 1.00 0.00 N ATOM 745 CA HIS A 53 4.291 1.482 -4.637 1.00 0.00 C ATOM 746 C HIS A 53 4.428 2.892 -5.204 1.00 0.00 C ATOM 747 O HIS A 53 4.736 3.836 -4.479 1.00 0.00 O ATOM 748 CB HIS A 53 3.300 1.482 -3.473 1.00 0.00 C ATOM 749 CG HIS A 53 2.896 0.110 -3.030 1.00 0.00 C ATOM 750 ND1 HIS A 53 2.939 -0.299 -1.714 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.438 -0.950 -3.737 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.526 -1.551 -1.630 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.216 -1.970 -2.844 1.00 0.00 N ATOM 0 H HIS A 53 5.829 1.206 -3.238 1.00 0.00 H new ATOM 0 HA HIS A 53 3.916 0.828 -5.424 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.743 2.011 -2.629 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.409 2.037 -3.765 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.277 -0.987 -4.804 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.454 -2.133 -0.723 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.868 -2.900 -3.080 1.00 0.00 H new ATOM 761 N ASN A 54 4.197 3.025 -6.507 1.00 0.00 N ATOM 762 CA ASN A 54 4.297 4.319 -7.171 1.00 0.00 C ATOM 763 C ASN A 54 3.658 5.416 -6.325 1.00 0.00 C ATOM 764 O ASN A 54 4.162 6.538 -6.259 1.00 0.00 O ATOM 765 CB ASN A 54 3.625 4.263 -8.545 1.00 0.00 C ATOM 766 CG ASN A 54 2.147 4.597 -8.479 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.371 3.726 -7.844 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.708 5.626 -8.993 1.00 0.00 N flip ATOM 0 H ASN A 54 3.940 2.253 -7.122 1.00 0.00 H new ATOM 0 HA ASN A 54 5.354 4.553 -7.299 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.123 4.960 -9.219 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.751 3.266 -8.968 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.341 6.267 -9.471 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.711 5.837 -8.941 1.00 0.00 H new ATOM 775 N CYS A 55 2.546 5.085 -5.678 1.00 0.00 N ATOM 776 CA CYS A 55 1.837 6.040 -4.834 1.00 0.00 C ATOM 777 C CYS A 55 2.643 6.358 -3.578 1.00 0.00 C ATOM 778 O CYS A 55 2.767 7.518 -3.184 1.00 0.00 O ATOM 779 CB CYS A 55 0.464 5.489 -4.447 1.00 0.00 C ATOM 780 SG CYS A 55 0.527 4.042 -3.343 1.00 0.00 S ATOM 0 H CYS A 55 2.116 4.161 -5.722 1.00 0.00 H new ATOM 0 HA CYS A 55 1.704 6.961 -5.402 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.109 6.279 -3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.075 5.217 -5.354 1.00 0.00 H new ATOM 785 N CYS A 56 3.189 5.320 -2.953 1.00 0.00 N ATOM 786 CA CYS A 56 3.982 5.487 -1.741 1.00 0.00 C ATOM 787 C CYS A 56 5.284 6.224 -2.041 1.00 0.00 C ATOM 788 O CYS A 56 5.538 7.302 -1.504 1.00 0.00 O ATOM 789 CB CYS A 56 4.286 4.126 -1.114 1.00 0.00 C ATOM 790 SG CYS A 56 2.810 3.226 -0.538 1.00 0.00 S ATOM 0 H CYS A 56 3.097 4.354 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 56 3.402 6.082 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.812 3.511 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.963 4.269 -0.272 1.00 0.00 H new ATOM 795 N MET A 57 6.106 5.634 -2.903 1.00 0.00 N ATOM 796 CA MET A 57 7.382 6.234 -3.275 1.00 0.00 C ATOM 797 C MET A 57 7.249 7.747 -3.423 1.00 0.00 C ATOM 798 O MET A 57 7.875 8.509 -2.687 1.00 0.00 O ATOM 799 CB MET A 57 7.894 5.626 -4.582 1.00 0.00 C ATOM 800 CG MET A 57 9.095 6.355 -5.163 1.00 0.00 C ATOM 801 SD MET A 57 10.251 6.908 -3.894 1.00 0.00 S ATOM 802 CE MET A 57 10.689 5.347 -3.132 1.00 0.00 C ATOM 0 H MET A 57 5.911 4.741 -3.357 1.00 0.00 H new ATOM 0 HA MET A 57 8.098 6.026 -2.480 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.161 4.584 -4.408 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.088 5.630 -5.315 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.614 5.696 -5.859 1.00 0.00 H new ATOM 0 HG3 MET A 57 8.751 7.216 -5.736 1.00 0.00 H new ATOM 0 HE1 MET A 57 11.768 5.304 -2.985 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.187 5.259 -2.168 1.00 0.00 H new ATOM 0 HE3 MET A 57 10.378 4.527 -3.779 1.00 0.00 H new ATOM 812 N SER A 58 6.429 8.173 -4.378 1.00 0.00 N ATOM 813 CA SER A 58 6.217 9.595 -4.625 1.00 0.00 C ATOM 814 C SER A 58 6.065 10.357 -3.312 1.00 0.00 C ATOM 815 O SER A 58 6.473 11.514 -3.201 1.00 0.00 O ATOM 816 CB SER A 58 4.976 9.804 -5.495 1.00 0.00 C ATOM 817 OG SER A 58 5.064 11.014 -6.226 1.00 0.00 O ATOM 0 H SER A 58 5.901 7.554 -4.993 1.00 0.00 H new ATOM 0 HA SER A 58 7.090 9.981 -5.151 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.866 8.966 -6.184 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.086 9.819 -4.866 1.00 0.00 H new ATOM 0 HG SER A 58 4.260 11.124 -6.775 1.00 0.00 H new ATOM 823 N LEU A 59 5.476 9.700 -2.319 1.00 0.00 N ATOM 824 CA LEU A 59 5.269 10.314 -1.012 1.00 0.00 C ATOM 825 C LEU A 59 6.487 10.111 -0.116 1.00 0.00 C ATOM 826 O LEU A 59 6.787 10.945 0.738 1.00 0.00 O ATOM 827 CB LEU A 59 4.025 9.728 -0.342 1.00 0.00 C ATOM 828 CG LEU A 59 2.739 9.763 -1.168 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.725 8.770 -0.620 1.00 0.00 C ATOM 830 CD2 LEU A 59 2.155 11.168 -1.186 1.00 0.00 C ATOM 0 H LEU A 59 5.133 8.742 -2.394 1.00 0.00 H new ATOM 0 HA LEU A 59 5.124 11.384 -1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.234 8.692 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.850 10.267 0.589 1.00 0.00 H new ATOM 0 HG LEU A 59 2.980 9.478 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.816 8.809 -1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.143 7.764 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.488 9.024 0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.240 11.174 -1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.929 11.481 -0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.877 11.856 -1.626 1.00 0.00 H new ATOM 842 N TRP A 60 7.184 8.999 -0.318 1.00 0.00 N ATOM 843 CA TRP A 60 8.371 8.687 0.471 1.00 0.00 C ATOM 844 C TRP A 60 9.509 9.646 0.143 1.00 0.00 C ATOM 845 O TRP A 60 10.332 9.965 1.002 1.00 0.00 O ATOM 846 CB TRP A 60 8.813 7.245 0.216 1.00 0.00 C ATOM 847 CG TRP A 60 10.209 6.961 0.682 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.343 6.964 -0.077 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.616 6.629 2.014 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.432 6.654 0.702 1.00 0.00 N ATOM 851 CE2 TRP A 60 12.013 6.446 1.989 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.938 6.472 3.226 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.740 6.112 3.129 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.661 6.141 4.356 1.00 0.00 C ATOM 855 CH2 TRP A 60 12.050 5.964 4.301 1.00 0.00 C ATOM 0 H TRP A 60 6.948 8.298 -1.021 1.00 0.00 H new ATOM 0 HA TRP A 60 8.117 8.801 1.525 1.00 0.00 H new ATOM 0 HB2 TRP A 60 8.124 6.567 0.720 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.744 7.035 -0.851 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.379 7.179 -1.135 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.396 6.589 0.375 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.868 6.607 3.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.810 5.975 3.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 10.147 6.017 5.298 1.00 0.00 H new ATOM 0 HH2 TRP A 60 12.587 5.706 5.202 1.00 0.00 H new ATOM 866 N VAL A 61 9.552 10.104 -1.104 1.00 0.00 N ATOM 867 CA VAL A 61 10.590 11.029 -1.544 1.00 0.00 C ATOM 868 C VAL A 61 10.390 12.411 -0.932 1.00 0.00 C ATOM 869 O VAL A 61 11.322 13.213 -0.864 1.00 0.00 O ATOM 870 CB VAL A 61 10.613 11.157 -3.079 1.00 0.00 C ATOM 871 CG1 VAL A 61 11.232 9.920 -3.709 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.208 11.393 -3.614 1.00 0.00 C ATOM 0 H VAL A 61 8.880 9.850 -1.828 1.00 0.00 H new ATOM 0 HA VAL A 61 11.543 10.620 -1.207 1.00 0.00 H new ATOM 0 HB VAL A 61 11.228 12.016 -3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 61 11.239 10.029 -4.794 1.00 0.00 H new ATOM 0 HG12 VAL A 61 12.254 9.801 -3.349 1.00 0.00 H new ATOM 0 HG13 VAL A 61 10.647 9.042 -3.437 1.00 0.00 H new ATOM 0 HG21 VAL A 61 9.242 11.481 -4.700 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.568 10.555 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.806 12.312 -3.188 1.00 0.00 H new ATOM 882 N LYS A 62 9.168 12.683 -0.487 1.00 0.00 N ATOM 883 CA LYS A 62 8.844 13.968 0.122 1.00 0.00 C ATOM 884 C LYS A 62 9.600 14.155 1.434 1.00 0.00 C ATOM 885 O LYS A 62 9.847 15.281 1.863 1.00 0.00 O ATOM 886 CB LYS A 62 7.338 14.073 0.370 1.00 0.00 C ATOM 887 CG LYS A 62 6.508 14.044 -0.902 1.00 0.00 C ATOM 888 CD LYS A 62 5.166 14.729 -0.708 1.00 0.00 C ATOM 889 CE LYS A 62 4.662 15.346 -2.003 1.00 0.00 C ATOM 890 NZ LYS A 62 4.149 14.314 -2.947 1.00 0.00 N ATOM 0 H LYS A 62 8.385 12.031 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 62 9.148 14.755 -0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.027 13.252 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.131 14.998 0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.056 14.536 -1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.349 13.011 -1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.437 14.006 -0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.259 15.504 0.053 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.869 16.060 -1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.469 15.903 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.815 14.775 -3.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.912 13.647 -3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.362 13.799 -2.504 1.00 0.00 H new ATOM 904 N GLN A 63 9.966 13.043 2.064 1.00 0.00 N ATOM 905 CA GLN A 63 10.695 13.086 3.326 1.00 0.00 C ATOM 906 C GLN A 63 12.090 12.488 3.170 1.00 0.00 C ATOM 907 O GLN A 63 13.066 13.022 3.694 1.00 0.00 O ATOM 908 CB GLN A 63 9.923 12.332 4.411 1.00 0.00 C ATOM 909 CG GLN A 63 8.520 12.869 4.644 1.00 0.00 C ATOM 910 CD GLN A 63 7.670 11.937 5.484 1.00 0.00 C ATOM 911 OE1 GLN A 63 8.123 11.416 6.504 1.00 0.00 O ATOM 912 NE2 GLN A 63 6.431 11.721 5.060 1.00 0.00 N ATOM 0 H GLN A 63 9.770 12.102 1.721 1.00 0.00 H new ATOM 0 HA GLN A 63 10.798 14.130 3.622 1.00 0.00 H new ATOM 0 HB2 GLN A 63 9.859 11.280 4.135 1.00 0.00 H new ATOM 0 HB3 GLN A 63 10.482 12.383 5.345 1.00 0.00 H new ATOM 0 HG2 GLN A 63 8.584 13.839 5.137 1.00 0.00 H new ATOM 0 HG3 GLN A 63 8.033 13.031 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 63 6.097 12.174 4.209 1.00 0.00 H new ATOM 0 HE22 GLN A 63 5.813 11.102 5.585 1.00 0.00 H new ATOM 921 N ASN A 64 12.174 11.377 2.446 1.00 0.00 N ATOM 922 CA ASN A 64 13.450 10.706 2.221 1.00 0.00 C ATOM 923 C ASN A 64 13.586 10.269 0.766 1.00 0.00 C ATOM 924 O ASN A 64 12.920 9.334 0.324 1.00 0.00 O ATOM 925 CB ASN A 64 13.581 9.493 3.144 1.00 0.00 C ATOM 926 CG ASN A 64 13.747 9.889 4.599 1.00 0.00 C ATOM 927 OD1 ASN A 64 13.765 11.074 4.933 1.00 0.00 O ATOM 928 ND2 ASN A 64 13.868 8.896 5.472 1.00 0.00 N ATOM 0 H ASN A 64 11.375 10.922 2.005 1.00 0.00 H new ATOM 0 HA ASN A 64 14.249 11.413 2.445 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.697 8.864 3.040 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.437 8.894 2.833 1.00 0.00 H new ATOM 0 HD21 ASN A 64 13.981 9.101 6.465 1.00 0.00 H new ATOM 0 HD22 ASN A 64 13.847 7.928 5.150 1.00 0.00 H new ATOM 935 N ASN A 65 14.454 10.952 0.027 1.00 0.00 N ATOM 936 CA ASN A 65 14.678 10.634 -1.379 1.00 0.00 C ATOM 937 C ASN A 65 15.687 9.499 -1.526 1.00 0.00 C ATOM 938 O ASN A 65 16.542 9.526 -2.411 1.00 0.00 O ATOM 939 CB ASN A 65 15.172 11.872 -2.130 1.00 0.00 C ATOM 940 CG ASN A 65 16.597 12.239 -1.765 1.00 0.00 C ATOM 941 OD1 ASN A 65 16.906 12.488 -0.599 1.00 0.00 O ATOM 942 ND2 ASN A 65 17.473 12.276 -2.762 1.00 0.00 N ATOM 0 H ASN A 65 15.014 11.729 0.378 1.00 0.00 H new ATOM 0 HA ASN A 65 13.730 10.311 -1.809 1.00 0.00 H new ATOM 0 HB2 ASN A 65 15.110 11.692 -3.203 1.00 0.00 H new ATOM 0 HB3 ASN A 65 14.515 12.713 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 65 18.446 12.518 -2.577 1.00 0.00 H new ATOM 0 HD22 ASN A 65 17.173 12.062 -3.713 1.00 0.00 H new ATOM 949 N ARG A 66 15.580 8.503 -0.652 1.00 0.00 N ATOM 950 CA ARG A 66 16.484 7.359 -0.684 1.00 0.00 C ATOM 951 C ARG A 66 15.748 6.075 -0.311 1.00 0.00 C ATOM 952 O ARG A 66 15.037 6.024 0.694 1.00 0.00 O ATOM 953 CB ARG A 66 17.658 7.583 0.269 1.00 0.00 C ATOM 954 CG ARG A 66 18.379 8.903 0.049 1.00 0.00 C ATOM 955 CD ARG A 66 19.056 9.387 1.322 1.00 0.00 C ATOM 956 NE ARG A 66 19.402 10.804 1.253 1.00 0.00 N ATOM 957 CZ ARG A 66 20.447 11.274 0.579 1.00 0.00 C ATOM 958 NH1 ARG A 66 21.242 10.443 -0.080 1.00 0.00 N ATOM 959 NH2 ARG A 66 20.696 12.577 0.564 1.00 0.00 N ATOM 0 H ARG A 66 14.877 8.465 0.086 1.00 0.00 H new ATOM 0 HA ARG A 66 16.865 7.257 -1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 66 17.294 7.545 1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.370 6.766 0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 66 19.124 8.785 -0.738 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.668 9.654 -0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.395 9.216 2.172 1.00 0.00 H new ATOM 0 HD3 ARG A 66 19.959 8.802 1.498 1.00 0.00 H new ATOM 0 HE ARG A 66 18.809 11.470 1.749 1.00 0.00 H new ATOM 0 HH11 ARG A 66 21.052 9.441 -0.071 1.00 0.00 H new ATOM 0 HH12 ARG A 66 22.043 10.806 -0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.085 13.219 1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 66 21.498 12.937 0.047 1.00 0.00 H new ATOM 973 N CYS A 67 15.924 5.041 -1.125 1.00 0.00 N ATOM 974 CA CYS A 67 15.277 3.757 -0.882 1.00 0.00 C ATOM 975 C CYS A 67 15.345 3.386 0.597 1.00 0.00 C ATOM 976 O CYS A 67 16.417 3.323 1.199 1.00 0.00 O ATOM 977 CB CYS A 67 15.936 2.662 -1.724 1.00 0.00 C ATOM 978 SG CYS A 67 14.975 1.118 -1.819 1.00 0.00 S ATOM 0 H CYS A 67 16.510 5.067 -1.960 1.00 0.00 H new ATOM 0 HA CYS A 67 14.229 3.846 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 67 16.095 3.041 -2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 67 16.919 2.441 -1.308 1.00 0.00 H new ATOM 983 N PRO A 68 14.172 3.132 1.197 1.00 0.00 N ATOM 984 CA PRO A 68 14.071 2.762 2.612 1.00 0.00 C ATOM 985 C PRO A 68 14.624 1.368 2.887 1.00 0.00 C ATOM 986 O PRO A 68 14.531 0.862 4.006 1.00 0.00 O ATOM 987 CB PRO A 68 12.564 2.802 2.882 1.00 0.00 C ATOM 988 CG PRO A 68 11.935 2.564 1.553 1.00 0.00 C ATOM 989 CD PRO A 68 12.855 3.188 0.541 1.00 0.00 C ATOM 0 HA PRO A 68 14.650 3.429 3.250 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.270 2.038 3.602 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.261 3.764 3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.814 1.497 1.364 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.942 3.011 1.506 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.851 2.637 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.564 4.213 0.311 1.00 0.00 H new ATOM 997 N LEU A 69 15.201 0.752 1.861 1.00 0.00 N ATOM 998 CA LEU A 69 15.771 -0.584 1.993 1.00 0.00 C ATOM 999 C LEU A 69 17.290 -0.543 1.867 1.00 0.00 C ATOM 1000 O LEU A 69 18.005 -1.195 2.628 1.00 0.00 O ATOM 1001 CB LEU A 69 15.184 -1.517 0.932 1.00 0.00 C ATOM 1002 CG LEU A 69 13.697 -1.843 1.073 1.00 0.00 C ATOM 1003 CD1 LEU A 69 13.176 -2.515 -0.188 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.458 -2.728 2.288 1.00 0.00 C ATOM 0 H LEU A 69 15.286 1.157 0.929 1.00 0.00 H new ATOM 0 HA LEU A 69 15.518 -0.964 2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.345 -1.067 -0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.744 -2.452 0.950 1.00 0.00 H new ATOM 0 HG LEU A 69 13.152 -0.910 1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.116 -2.740 -0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.312 -1.848 -1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 69 13.726 -3.440 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.394 -2.950 2.373 1.00 0.00 H new ATOM 0 HD22 LEU A 69 14.015 -3.658 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.793 -2.210 3.187 1.00 0.00 H new ATOM 1016 N CYS A 70 17.778 0.229 0.901 1.00 0.00 N ATOM 1017 CA CYS A 70 19.212 0.358 0.675 1.00 0.00 C ATOM 1018 C CYS A 70 19.663 1.805 0.851 1.00 0.00 C ATOM 1019 O CYS A 70 20.803 2.151 0.544 1.00 0.00 O ATOM 1020 CB CYS A 70 19.575 -0.134 -0.727 1.00 0.00 C ATOM 1021 SG CYS A 70 18.533 0.560 -2.051 1.00 0.00 S ATOM 0 H CYS A 70 17.200 0.775 0.262 1.00 0.00 H new ATOM 0 HA CYS A 70 19.727 -0.257 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.616 0.116 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.498 -1.221 -0.750 1.00 0.00 H new ATOM 1026 N GLN A 71 18.760 2.644 1.348 1.00 0.00 N ATOM 1027 CA GLN A 71 19.065 4.053 1.564 1.00 0.00 C ATOM 1028 C GLN A 71 20.018 4.575 0.494 1.00 0.00 C ATOM 1029 O GLN A 71 20.863 5.427 0.765 1.00 0.00 O ATOM 1030 CB GLN A 71 19.676 4.257 2.952 1.00 0.00 C ATOM 1031 CG GLN A 71 20.579 3.117 3.392 1.00 0.00 C ATOM 1032 CD GLN A 71 19.804 1.863 3.747 1.00 0.00 C ATOM 1033 OE1 GLN A 71 20.140 0.765 3.301 1.00 0.00 O ATOM 1034 NE2 GLN A 71 18.761 2.019 4.553 1.00 0.00 N ATOM 0 H GLN A 71 17.812 2.373 1.608 1.00 0.00 H new ATOM 0 HA GLN A 71 18.133 4.614 1.499 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.248 5.185 2.955 1.00 0.00 H new ATOM 0 HB3 GLN A 71 18.873 4.375 3.680 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.286 2.889 2.594 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.164 3.434 4.255 1.00 0.00 H new ATOM 0 HE21 GLN A 71 18.518 2.947 4.899 1.00 0.00 H new ATOM 0 HE22 GLN A 71 18.202 1.211 4.826 1.00 0.00 H new ATOM 1043 N GLN A 72 19.875 4.057 -0.722 1.00 0.00 N ATOM 1044 CA GLN A 72 20.724 4.470 -1.832 1.00 0.00 C ATOM 1045 C GLN A 72 19.936 5.298 -2.842 1.00 0.00 C ATOM 1046 O GLN A 72 18.715 5.175 -2.942 1.00 0.00 O ATOM 1047 CB GLN A 72 21.330 3.246 -2.521 1.00 0.00 C ATOM 1048 CG GLN A 72 22.555 2.693 -1.811 1.00 0.00 C ATOM 1049 CD GLN A 72 23.548 2.061 -2.767 1.00 0.00 C ATOM 1050 OE1 GLN A 72 23.275 1.916 -3.958 1.00 0.00 O ATOM 1051 NE2 GLN A 72 24.710 1.681 -2.248 1.00 0.00 N ATOM 0 H GLN A 72 19.179 3.351 -0.963 1.00 0.00 H new ATOM 0 HA GLN A 72 21.527 5.088 -1.431 1.00 0.00 H new ATOM 0 HB2 GLN A 72 20.574 2.464 -2.585 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.601 3.512 -3.543 1.00 0.00 H new ATOM 0 HG2 GLN A 72 23.046 3.497 -1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 72 22.241 1.951 -1.077 1.00 0.00 H new ATOM 0 HE21 GLN A 72 24.895 1.820 -1.255 1.00 0.00 H new ATOM 0 HE22 GLN A 72 25.418 1.250 -2.843 1.00 0.00 H new ATOM 1060 N ASP A 73 20.641 6.141 -3.588 1.00 0.00 N ATOM 1061 CA ASP A 73 20.008 6.989 -4.590 1.00 0.00 C ATOM 1062 C ASP A 73 18.870 6.250 -5.287 1.00 0.00 C ATOM 1063 O ASP A 73 19.104 5.394 -6.141 1.00 0.00 O ATOM 1064 CB ASP A 73 21.038 7.454 -5.621 1.00 0.00 C ATOM 1065 CG ASP A 73 20.675 8.789 -6.241 1.00 0.00 C ATOM 1066 OD1 ASP A 73 19.916 9.551 -5.606 1.00 0.00 O ATOM 1067 OD2 ASP A 73 21.152 9.073 -7.359 1.00 0.00 O ATOM 0 H ASP A 73 21.652 6.255 -3.517 1.00 0.00 H new ATOM 0 HA ASP A 73 19.594 7.861 -4.083 1.00 0.00 H new ATOM 0 HB2 ASP A 73 22.015 7.532 -5.144 1.00 0.00 H new ATOM 0 HB3 ASP A 73 21.125 6.704 -6.407 1.00 0.00 H new ATOM 1072 N TRP A 74 17.639 6.584 -4.917 1.00 0.00 N ATOM 1073 CA TRP A 74 16.465 5.950 -5.506 1.00 0.00 C ATOM 1074 C TRP A 74 16.220 6.466 -6.920 1.00 0.00 C ATOM 1075 O TRP A 74 16.121 7.673 -7.142 1.00 0.00 O ATOM 1076 CB TRP A 74 15.233 6.204 -4.636 1.00 0.00 C ATOM 1077 CG TRP A 74 13.944 5.846 -5.313 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.999 6.711 -5.786 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.459 4.528 -5.590 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.956 6.010 -6.340 1.00 0.00 N ATOM 1081 CE2 TRP A 74 12.214 4.669 -6.233 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.956 3.243 -5.359 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.461 3.573 -6.646 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 13.207 2.156 -5.768 1.00 0.00 C ATOM 1085 CH2 TRP A 74 11.971 2.326 -6.407 1.00 0.00 C ATOM 0 H TRP A 74 17.428 7.290 -4.212 1.00 0.00 H new ATOM 0 HA TRP A 74 16.649 4.877 -5.558 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.323 5.629 -3.714 1.00 0.00 H new ATOM 0 HB3 TRP A 74 15.207 7.257 -4.354 1.00 0.00 H new ATOM 0 HD1 TRP A 74 13.063 7.788 -5.732 1.00 0.00 H new ATOM 0 HE1 TRP A 74 11.124 6.421 -6.763 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.908 3.102 -4.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.508 3.703 -7.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.581 1.158 -5.592 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.411 1.456 -6.717 1.00 0.00 H new ATOM 1096 N VAL A 75 16.122 5.545 -7.873 1.00 0.00 N ATOM 1097 CA VAL A 75 15.887 5.907 -9.265 1.00 0.00 C ATOM 1098 C VAL A 75 14.797 5.038 -9.882 1.00 0.00 C ATOM 1099 O VAL A 75 14.867 3.810 -9.838 1.00 0.00 O ATOM 1100 CB VAL A 75 17.171 5.774 -10.104 1.00 0.00 C ATOM 1101 CG1 VAL A 75 16.907 6.166 -11.550 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.286 6.619 -9.509 1.00 0.00 C ATOM 0 H VAL A 75 16.202 4.542 -7.706 1.00 0.00 H new ATOM 0 HA VAL A 75 15.565 6.948 -9.271 1.00 0.00 H new ATOM 0 HB VAL A 75 17.489 4.731 -10.088 1.00 0.00 H new ATOM 0 HG11 VAL A 75 17.826 6.066 -12.128 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.141 5.514 -11.970 1.00 0.00 H new ATOM 0 HG13 VAL A 75 16.564 7.200 -11.590 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.186 6.513 -10.115 1.00 0.00 H new ATOM 0 HG22 VAL A 75 17.981 7.665 -9.493 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.492 6.286 -8.492 1.00 0.00 H new ATOM 1112 N VAL A 76 13.788 5.684 -10.459 1.00 0.00 N ATOM 1113 CA VAL A 76 12.683 4.970 -11.087 1.00 0.00 C ATOM 1114 C VAL A 76 13.144 4.239 -12.343 1.00 0.00 C ATOM 1115 O VAL A 76 13.339 4.851 -13.393 1.00 0.00 O ATOM 1116 CB VAL A 76 11.534 5.928 -11.457 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.372 5.158 -12.066 1.00 0.00 C ATOM 1118 CG2 VAL A 76 11.082 6.713 -10.235 1.00 0.00 C ATOM 0 H VAL A 76 13.714 6.700 -10.504 1.00 0.00 H new ATOM 0 HA VAL A 76 12.321 4.244 -10.359 1.00 0.00 H new ATOM 0 HB VAL A 76 11.899 6.636 -12.201 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.570 5.851 -12.321 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.708 4.645 -12.967 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.004 4.426 -11.347 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.270 7.385 -10.514 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.734 6.022 -9.467 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.918 7.295 -9.847 1.00 0.00 H new ATOM 1128 N GLN A 77 13.316 2.926 -12.227 1.00 0.00 N ATOM 1129 CA GLN A 77 13.755 2.112 -13.354 1.00 0.00 C ATOM 1130 C GLN A 77 12.611 1.879 -14.336 1.00 0.00 C ATOM 1131 O GLN A 77 12.695 2.260 -15.504 1.00 0.00 O ATOM 1132 CB GLN A 77 14.299 0.770 -12.860 1.00 0.00 C ATOM 1133 CG GLN A 77 14.700 -0.174 -13.981 1.00 0.00 C ATOM 1134 CD GLN A 77 14.704 -1.627 -13.547 1.00 0.00 C ATOM 1135 OE1 GLN A 77 14.079 -2.478 -14.181 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.411 -1.919 -12.461 1.00 0.00 N ATOM 0 H GLN A 77 13.158 2.404 -11.365 1.00 0.00 H new ATOM 0 HA GLN A 77 14.549 2.651 -13.871 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.164 0.951 -12.222 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.543 0.286 -12.242 1.00 0.00 H new ATOM 0 HG2 GLN A 77 14.013 -0.051 -14.818 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.693 0.096 -14.341 1.00 0.00 H new ATOM 0 HE21 GLN A 77 15.914 -1.182 -11.966 1.00 0.00 H new ATOM 0 HE22 GLN A 77 15.451 -2.880 -12.122 1.00 0.00 H new ATOM 1145 N ARG A 78 11.543 1.251 -13.855 1.00 0.00 N ATOM 1146 CA ARG A 78 10.383 0.967 -14.690 1.00 0.00 C ATOM 1147 C ARG A 78 9.118 0.851 -13.844 1.00 0.00 C ATOM 1148 O ARG A 78 9.187 0.635 -12.634 1.00 0.00 O ATOM 1149 CB ARG A 78 10.601 -0.325 -15.480 1.00 0.00 C ATOM 1150 CG ARG A 78 10.701 -1.564 -14.605 1.00 0.00 C ATOM 1151 CD ARG A 78 11.352 -2.720 -15.348 1.00 0.00 C ATOM 1152 NE ARG A 78 10.614 -3.078 -16.557 1.00 0.00 N ATOM 1153 CZ ARG A 78 11.019 -4.005 -17.418 1.00 0.00 C ATOM 1154 NH1 ARG A 78 12.149 -4.665 -17.204 1.00 0.00 N ATOM 1155 NH2 ARG A 78 10.292 -4.274 -18.495 1.00 0.00 N ATOM 0 H ARG A 78 11.457 0.929 -12.891 1.00 0.00 H new ATOM 0 HA ARG A 78 10.258 1.795 -15.387 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.779 -0.453 -16.184 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.514 -0.231 -16.069 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.280 -1.333 -13.710 1.00 0.00 H new ATOM 0 HG3 ARG A 78 9.705 -1.858 -14.274 1.00 0.00 H new ATOM 0 HD2 ARG A 78 12.374 -2.451 -15.614 1.00 0.00 H new ATOM 0 HD3 ARG A 78 11.412 -3.587 -14.690 1.00 0.00 H new ATOM 0 HE ARG A 78 9.740 -2.589 -16.751 1.00 0.00 H new ATOM 0 HH11 ARG A 78 12.710 -4.461 -16.377 1.00 0.00 H new ATOM 0 HH12 ARG A 78 12.458 -5.376 -17.867 1.00 0.00 H new ATOM 0 HH21 ARG A 78 9.422 -3.769 -18.662 1.00 0.00 H new ATOM 0 HH22 ARG A 78 10.603 -4.986 -19.156 1.00 0.00 H new ATOM 1169 N ILE A 79 7.966 0.998 -14.489 1.00 0.00 N ATOM 1170 CA ILE A 79 6.687 0.909 -13.796 1.00 0.00 C ATOM 1171 C ILE A 79 5.714 0.010 -14.550 1.00 0.00 C ATOM 1172 O ILE A 79 5.817 -0.153 -15.765 1.00 0.00 O ATOM 1173 CB ILE A 79 6.048 2.299 -13.614 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.030 3.250 -12.927 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.760 2.189 -12.811 1.00 0.00 C ATOM 1176 CD1 ILE A 79 6.731 4.712 -13.178 1.00 0.00 C ATOM 0 H ILE A 79 7.892 1.179 -15.490 1.00 0.00 H new ATOM 0 HA ILE A 79 6.889 0.479 -12.815 1.00 0.00 H new ATOM 0 HB ILE A 79 5.807 2.703 -14.597 1.00 0.00 H new ATOM 0 HG12 ILE A 79 7.013 3.063 -11.853 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.040 3.029 -13.273 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.320 3.179 -12.691 1.00 0.00 H new ATOM 0 HG22 ILE A 79 4.058 1.542 -13.336 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.978 1.767 -11.830 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.467 5.328 -12.661 1.00 0.00 H new ATOM 0 HD12 ILE A 79 6.776 4.914 -14.248 1.00 0.00 H new ATOM 0 HD13 ILE A 79 5.734 4.949 -12.806 1.00 0.00 H new ATOM 1188 N GLY A 80 4.767 -0.573 -13.820 1.00 0.00 N ATOM 1189 CA GLY A 80 3.787 -1.448 -14.437 1.00 0.00 C ATOM 1190 C GLY A 80 3.399 -2.606 -13.541 1.00 0.00 C ATOM 1191 O GLY A 80 4.061 -2.876 -12.538 1.00 0.00 O ATOM 0 H GLY A 80 4.661 -0.455 -12.812 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.896 -0.872 -14.687 1.00 0.00 H new ATOM 0 HA3 GLY A 80 4.189 -1.836 -15.373 1.00 0.00 H new ATOM 1195 N LYS A 81 2.320 -3.294 -13.900 1.00 0.00 N ATOM 1196 CA LYS A 81 1.842 -4.430 -13.121 1.00 0.00 C ATOM 1197 C LYS A 81 1.927 -5.720 -13.931 1.00 0.00 C ATOM 1198 O LYS A 81 1.570 -6.778 -13.417 1.00 0.00 O ATOM 1199 CB LYS A 81 0.399 -4.194 -12.668 1.00 0.00 C ATOM 1200 CG LYS A 81 0.246 -3.025 -11.711 1.00 0.00 C ATOM 1201 CD LYS A 81 -0.985 -3.180 -10.833 1.00 0.00 C ATOM 1202 CE LYS A 81 -0.664 -3.936 -9.553 1.00 0.00 C ATOM 1203 NZ LYS A 81 -0.835 -5.406 -9.719 1.00 0.00 N ATOM 0 H LYS A 81 1.760 -3.084 -14.726 1.00 0.00 H new ATOM 0 HA LYS A 81 2.480 -4.530 -12.243 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -0.224 -4.019 -13.545 1.00 0.00 H new ATOM 0 HB3 LYS A 81 0.026 -5.098 -12.187 1.00 0.00 H new ATOM 0 HG2 LYS A 81 1.134 -2.949 -11.084 1.00 0.00 H new ATOM 0 HG3 LYS A 81 0.175 -2.097 -12.278 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.383 -2.196 -10.586 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -1.762 -3.709 -11.384 1.00 0.00 H new ATOM 0 HE2 LYS A 81 0.361 -3.721 -9.252 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -1.312 -3.583 -8.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -0.994 -5.844 -8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -1.652 -5.593 -10.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 0.022 -5.809 -10.150 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.361 1.108 -0.214 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.171 2.680 -3.124 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.656 -0.354 -2.682 1.00 0.00 ZN