USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 492 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 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 57 ASN :FLIP amide:sc= -1.98 F(o=-8.6!,f=-7.2) USER MOD Set 1.2: A 67 ASN : amide:sc= -5.17 K(o=-7.2,f=-12!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0258 USER MOD Single : A 17 SER OG : rot 8:sc= 0.135 USER MOD Single : A 22 MET CE :methyl 165:sc= 0 (180deg=-0.326) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0435 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0.0996 X(o=0.1,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 110:sc= 0.836 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0435 K(o=-0.043,f=-1.8!) USER MOD Single : A 52 SER OG : rot 150:sc= -0.391 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 58 THR OG1 : rot -81:sc= 1.31 USER MOD Single : A 61 THR OG1 : rot -170:sc= -0.19 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0536) USER MOD Single : A 68 HIS : no HE2:sc= 0.239 K(o=0.24,f=-4.8!) USER MOD Single : A 69 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.101) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.802 -2.140 -3.650 1.00 0.00 N ATOM 2 CA GLY A 1 -20.443 -3.223 -4.547 1.00 0.00 C ATOM 3 C GLY A 1 -21.419 -4.381 -4.477 1.00 0.00 C ATOM 4 O GLY A 1 -21.858 -4.767 -3.394 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.105 -1.373 -3.735 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.745 -1.780 -3.901 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.814 -2.490 -2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.404 -2.846 -5.569 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.443 -3.579 -4.300 1.00 0.00 H new ATOM 8 N SER A 2 -21.760 -4.936 -5.636 1.00 0.00 N ATOM 9 CA SER A 2 -22.694 -6.054 -5.702 1.00 0.00 C ATOM 10 C SER A 2 -21.968 -7.349 -6.052 1.00 0.00 C ATOM 11 O SER A 2 -21.843 -7.707 -7.223 1.00 0.00 O ATOM 12 CB SER A 2 -23.786 -5.772 -6.737 1.00 0.00 C ATOM 13 OG SER A 2 -24.438 -4.543 -6.469 1.00 0.00 O ATOM 0 H SER A 2 -21.404 -4.630 -6.541 1.00 0.00 H new ATOM 0 HA SER A 2 -23.154 -6.170 -4.721 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.347 -5.745 -7.735 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.515 -6.583 -6.731 1.00 0.00 H new ATOM 0 HG SER A 2 -25.130 -4.385 -7.145 1.00 0.00 H new ATOM 19 N SER A 3 -21.489 -8.047 -5.027 1.00 0.00 N ATOM 20 CA SER A 3 -20.771 -9.301 -5.225 1.00 0.00 C ATOM 21 C SER A 3 -21.160 -10.322 -4.160 1.00 0.00 C ATOM 22 O SER A 3 -21.102 -10.042 -2.964 1.00 0.00 O ATOM 23 CB SER A 3 -19.261 -9.059 -5.189 1.00 0.00 C ATOM 24 OG SER A 3 -18.881 -8.068 -6.128 1.00 0.00 O ATOM 0 H SER A 3 -21.585 -7.766 -4.051 1.00 0.00 H new ATOM 0 HA SER A 3 -21.044 -9.699 -6.202 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.963 -8.749 -4.187 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.735 -9.989 -5.404 1.00 0.00 H new ATOM 0 HG SER A 3 -17.912 -7.931 -6.084 1.00 0.00 H new ATOM 30 N GLY A 4 -21.555 -11.511 -4.606 1.00 0.00 N ATOM 31 CA GLY A 4 -21.948 -12.557 -3.680 1.00 0.00 C ATOM 32 C GLY A 4 -21.502 -13.932 -4.137 1.00 0.00 C ATOM 33 O GLY A 4 -22.126 -14.538 -5.008 1.00 0.00 O ATOM 0 H GLY A 4 -21.610 -11.768 -5.592 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.523 -12.348 -2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -23.032 -12.549 -3.566 1.00 0.00 H new ATOM 37 N SER A 5 -20.417 -14.427 -3.548 1.00 0.00 N ATOM 38 CA SER A 5 -19.885 -15.737 -3.904 1.00 0.00 C ATOM 39 C SER A 5 -20.169 -16.755 -2.804 1.00 0.00 C ATOM 40 O SER A 5 -19.518 -16.756 -1.759 1.00 0.00 O ATOM 41 CB SER A 5 -18.378 -15.648 -4.154 1.00 0.00 C ATOM 42 OG SER A 5 -18.105 -15.295 -5.499 1.00 0.00 O ATOM 0 H SER A 5 -19.890 -13.940 -2.823 1.00 0.00 H new ATOM 0 HA SER A 5 -20.379 -16.067 -4.818 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.938 -14.909 -3.484 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.911 -16.605 -3.924 1.00 0.00 H new ATOM 0 HG SER A 5 -17.136 -15.243 -5.633 1.00 0.00 H new ATOM 48 N SER A 6 -21.147 -17.622 -3.048 1.00 0.00 N ATOM 49 CA SER A 6 -21.522 -18.644 -2.078 1.00 0.00 C ATOM 50 C SER A 6 -20.817 -19.963 -2.378 1.00 0.00 C ATOM 51 O SER A 6 -20.356 -20.193 -3.496 1.00 0.00 O ATOM 52 CB SER A 6 -23.038 -18.850 -2.082 1.00 0.00 C ATOM 53 OG SER A 6 -23.454 -19.551 -3.242 1.00 0.00 O ATOM 0 H SER A 6 -21.694 -17.637 -3.909 1.00 0.00 H new ATOM 0 HA SER A 6 -21.212 -18.303 -1.090 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.335 -19.404 -1.192 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.540 -17.883 -2.038 1.00 0.00 H new ATOM 0 HG SER A 6 -24.426 -19.672 -3.220 1.00 0.00 H new ATOM 59 N GLY A 7 -20.738 -20.828 -1.372 1.00 0.00 N ATOM 60 CA GLY A 7 -20.088 -22.114 -1.547 1.00 0.00 C ATOM 61 C GLY A 7 -18.588 -21.986 -1.721 1.00 0.00 C ATOM 62 O GLY A 7 -18.094 -21.856 -2.842 1.00 0.00 O ATOM 0 H GLY A 7 -21.113 -20.661 -0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.298 -22.744 -0.683 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -20.510 -22.616 -2.418 1.00 0.00 H new ATOM 66 N THR A 8 -17.859 -22.022 -0.610 1.00 0.00 N ATOM 67 CA THR A 8 -16.407 -21.906 -0.644 1.00 0.00 C ATOM 68 C THR A 8 -15.773 -23.130 -1.296 1.00 0.00 C ATOM 69 O THR A 8 -15.912 -24.249 -0.805 1.00 0.00 O ATOM 70 CB THR A 8 -15.824 -21.733 0.771 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.402 -21.581 0.699 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.168 -22.927 1.648 1.00 0.00 C ATOM 0 H THR A 8 -18.251 -22.131 0.325 1.00 0.00 H new ATOM 0 HA THR A 8 -16.174 -21.021 -1.236 1.00 0.00 H new ATOM 0 HB THR A 8 -16.263 -20.839 1.214 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.039 -21.470 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.746 -22.782 2.642 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.251 -23.022 1.724 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.754 -23.834 1.207 1.00 0.00 H new ATOM 80 N GLY A 9 -15.076 -22.909 -2.407 1.00 0.00 N ATOM 81 CA GLY A 9 -14.431 -24.003 -3.108 1.00 0.00 C ATOM 82 C GLY A 9 -12.923 -23.983 -2.951 1.00 0.00 C ATOM 83 O GLY A 9 -12.317 -24.986 -2.572 1.00 0.00 O ATOM 0 H GLY A 9 -14.947 -21.992 -2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.820 -24.950 -2.733 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.684 -23.951 -4.167 1.00 0.00 H new ATOM 87 N LEU A 10 -12.315 -22.839 -3.246 1.00 0.00 N ATOM 88 CA LEU A 10 -10.867 -22.693 -3.138 1.00 0.00 C ATOM 89 C LEU A 10 -10.502 -21.670 -2.067 1.00 0.00 C ATOM 90 O LEU A 10 -11.328 -20.845 -1.675 1.00 0.00 O ATOM 91 CB LEU A 10 -10.276 -22.272 -4.484 1.00 0.00 C ATOM 92 CG LEU A 10 -10.887 -21.026 -5.126 1.00 0.00 C ATOM 93 CD1 LEU A 10 -10.168 -19.773 -4.650 1.00 0.00 C ATOM 94 CD2 LEU A 10 -10.836 -21.128 -6.643 1.00 0.00 C ATOM 0 H LEU A 10 -12.801 -22.000 -3.562 1.00 0.00 H new ATOM 0 HA LEU A 10 -10.449 -23.658 -2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.208 -22.101 -4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -10.382 -23.104 -5.180 1.00 0.00 H new ATOM 0 HG LEU A 10 -11.931 -20.959 -4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.617 -18.896 -5.117 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.257 -19.692 -3.567 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.115 -19.831 -4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.275 -20.233 -7.083 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.799 -21.220 -6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -11.397 -22.004 -6.968 1.00 0.00 H new ATOM 106 N ARG A 11 -9.260 -21.728 -1.599 1.00 0.00 N ATOM 107 CA ARG A 11 -8.785 -20.807 -0.574 1.00 0.00 C ATOM 108 C ARG A 11 -7.897 -19.726 -1.184 1.00 0.00 C ATOM 109 O ARG A 11 -7.094 -19.982 -2.081 1.00 0.00 O ATOM 110 CB ARG A 11 -8.014 -21.566 0.508 1.00 0.00 C ATOM 111 CG ARG A 11 -8.819 -22.675 1.164 1.00 0.00 C ATOM 112 CD ARG A 11 -8.074 -23.281 2.343 1.00 0.00 C ATOM 113 NE ARG A 11 -7.067 -24.249 1.916 1.00 0.00 N ATOM 114 CZ ARG A 11 -7.352 -25.497 1.560 1.00 0.00 C ATOM 115 NH1 ARG A 11 -8.606 -25.926 1.580 1.00 0.00 N ATOM 116 NH2 ARG A 11 -6.380 -26.319 1.183 1.00 0.00 N ATOM 0 H ARG A 11 -8.564 -22.404 -1.914 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.653 -20.328 -0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.113 -21.994 0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.691 -20.861 1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.777 -22.280 1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.035 -23.452 0.431 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.594 -22.487 2.915 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.786 -23.768 3.009 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.092 -23.951 1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.355 -25.297 1.869 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.821 -26.885 1.306 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.414 -25.993 1.167 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.599 -27.277 0.910 1.00 0.00 H new ATOM 130 N PRO A 12 -8.043 -18.489 -0.686 1.00 0.00 N ATOM 131 CA PRO A 12 -7.262 -17.345 -1.167 1.00 0.00 C ATOM 132 C PRO A 12 -5.793 -17.438 -0.770 1.00 0.00 C ATOM 133 O PRO A 12 -5.468 -17.757 0.374 1.00 0.00 O ATOM 134 CB PRO A 12 -7.927 -16.149 -0.483 1.00 0.00 C ATOM 135 CG PRO A 12 -8.555 -16.715 0.744 1.00 0.00 C ATOM 136 CD PRO A 12 -8.980 -18.112 0.384 1.00 0.00 C ATOM 0 HA PRO A 12 -7.258 -17.283 -2.255 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.197 -15.379 -0.235 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.671 -15.686 -1.131 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.850 -16.723 1.575 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.410 -16.115 1.057 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.908 -18.786 1.237 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.014 -18.141 0.041 1.00 0.00 H new ATOM 144 N SER A 13 -4.908 -17.155 -1.721 1.00 0.00 N ATOM 145 CA SER A 13 -3.473 -17.210 -1.470 1.00 0.00 C ATOM 146 C SER A 13 -2.933 -15.832 -1.102 1.00 0.00 C ATOM 147 O SER A 13 -3.219 -14.841 -1.772 1.00 0.00 O ATOM 148 CB SER A 13 -2.739 -17.745 -2.701 1.00 0.00 C ATOM 149 OG SER A 13 -1.347 -17.496 -2.614 1.00 0.00 O ATOM 0 H SER A 13 -5.160 -16.885 -2.672 1.00 0.00 H new ATOM 0 HA SER A 13 -3.301 -17.885 -0.631 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.915 -18.817 -2.795 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.140 -17.276 -3.600 1.00 0.00 H new ATOM 0 HG SER A 13 -0.901 -17.849 -3.412 1.00 0.00 H new ATOM 155 N GLY A 14 -2.149 -15.777 -0.029 1.00 0.00 N ATOM 156 CA GLY A 14 -1.581 -14.517 0.411 1.00 0.00 C ATOM 157 C GLY A 14 -2.601 -13.396 0.430 1.00 0.00 C ATOM 158 O GLY A 14 -2.613 -12.541 -0.456 1.00 0.00 O ATOM 0 H GLY A 14 -1.898 -16.583 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.162 -14.640 1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.757 -14.243 -0.248 1.00 0.00 H new ATOM 162 N THR A 15 -3.463 -13.399 1.443 1.00 0.00 N ATOM 163 CA THR A 15 -4.494 -12.377 1.572 1.00 0.00 C ATOM 164 C THR A 15 -3.954 -11.138 2.278 1.00 0.00 C ATOM 165 O THR A 15 -3.318 -11.237 3.327 1.00 0.00 O ATOM 166 CB THR A 15 -5.714 -12.906 2.348 1.00 0.00 C ATOM 167 OG1 THR A 15 -6.266 -14.044 1.678 1.00 0.00 O ATOM 168 CG2 THR A 15 -6.778 -11.826 2.485 1.00 0.00 C ATOM 0 H THR A 15 -3.467 -14.098 2.186 1.00 0.00 H new ATOM 0 HA THR A 15 -4.804 -12.110 0.562 1.00 0.00 H new ATOM 0 HB THR A 15 -5.384 -13.198 3.345 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.040 -14.375 2.179 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.630 -12.223 3.037 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.363 -10.973 3.022 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.103 -11.508 1.494 1.00 0.00 H new ATOM 176 N VAL A 16 -4.214 -9.971 1.696 1.00 0.00 N ATOM 177 CA VAL A 16 -3.755 -8.712 2.271 1.00 0.00 C ATOM 178 C VAL A 16 -4.497 -8.396 3.564 1.00 0.00 C ATOM 179 O VAL A 16 -5.632 -8.829 3.763 1.00 0.00 O ATOM 180 CB VAL A 16 -3.945 -7.544 1.285 1.00 0.00 C ATOM 181 CG1 VAL A 16 -3.199 -7.814 -0.013 1.00 0.00 C ATOM 182 CG2 VAL A 16 -5.423 -7.304 1.020 1.00 0.00 C ATOM 0 H VAL A 16 -4.740 -9.872 0.828 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.693 -8.829 2.485 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.530 -6.642 1.734 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.345 -6.978 -0.697 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.136 -7.931 0.196 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.581 -8.727 -0.469 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.537 -6.475 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.867 -8.203 0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.926 -7.061 1.956 1.00 0.00 H new ATOM 192 N SER A 17 -3.848 -7.639 4.443 1.00 0.00 N ATOM 193 CA SER A 17 -4.445 -7.267 5.720 1.00 0.00 C ATOM 194 C SER A 17 -3.988 -5.876 6.149 1.00 0.00 C ATOM 195 O SER A 17 -2.792 -5.611 6.268 1.00 0.00 O ATOM 196 CB SER A 17 -4.077 -8.291 6.796 1.00 0.00 C ATOM 197 OG SER A 17 -4.820 -9.487 6.636 1.00 0.00 O ATOM 0 H SER A 17 -2.908 -7.271 4.294 1.00 0.00 H new ATOM 0 HA SER A 17 -5.528 -7.253 5.596 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.011 -8.512 6.743 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.267 -7.870 7.783 1.00 0.00 H new ATOM 0 HG SER A 17 -5.323 -9.449 5.796 1.00 0.00 H new ATOM 203 N CYS A 18 -4.951 -4.989 6.379 1.00 0.00 N ATOM 204 CA CYS A 18 -4.651 -3.624 6.794 1.00 0.00 C ATOM 205 C CYS A 18 -4.806 -3.468 8.304 1.00 0.00 C ATOM 206 O CYS A 18 -5.911 -3.499 8.846 1.00 0.00 O ATOM 207 CB CYS A 18 -5.567 -2.635 6.071 1.00 0.00 C ATOM 208 SG CYS A 18 -5.301 -0.895 6.539 1.00 0.00 S ATOM 0 H CYS A 18 -5.946 -5.192 6.285 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.616 -3.410 6.529 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.418 -2.738 4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.604 -2.901 6.276 1.00 0.00 H new ATOM 213 N PRO A 19 -3.673 -3.295 9.001 1.00 0.00 N ATOM 214 CA PRO A 19 -3.657 -3.129 10.457 1.00 0.00 C ATOM 215 C PRO A 19 -4.246 -1.793 10.895 1.00 0.00 C ATOM 216 O PRO A 19 -4.520 -1.582 12.077 1.00 0.00 O ATOM 217 CB PRO A 19 -2.168 -3.197 10.805 1.00 0.00 C ATOM 218 CG PRO A 19 -1.468 -2.767 9.562 1.00 0.00 C ATOM 219 CD PRO A 19 -2.321 -3.247 8.420 1.00 0.00 C ATOM 0 HA PRO A 19 -4.261 -3.884 10.960 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.927 -2.542 11.642 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.875 -4.206 11.095 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.352 -1.684 9.534 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.467 -3.196 9.509 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.273 -2.567 7.569 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.002 -4.226 8.064 1.00 0.00 H new ATOM 227 N ILE A 20 -4.438 -0.893 9.936 1.00 0.00 N ATOM 228 CA ILE A 20 -4.996 0.422 10.224 1.00 0.00 C ATOM 229 C ILE A 20 -6.497 0.338 10.481 1.00 0.00 C ATOM 230 O ILE A 20 -6.976 0.706 11.555 1.00 0.00 O ATOM 231 CB ILE A 20 -4.739 1.408 9.069 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.282 1.320 8.610 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.080 2.827 9.498 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.288 1.740 9.670 1.00 0.00 C ATOM 0 H ILE A 20 -4.215 -1.051 8.953 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.496 0.787 11.121 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.382 1.139 8.231 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.066 0.295 8.307 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.149 1.948 7.729 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.893 3.512 8.671 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.131 2.879 9.781 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.460 3.109 10.349 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.276 1.652 9.275 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.477 2.774 9.957 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.394 1.096 10.543 1.00 0.00 H new ATOM 246 N CYS A 21 -7.235 -0.149 9.490 1.00 0.00 N ATOM 247 CA CYS A 21 -8.682 -0.283 9.607 1.00 0.00 C ATOM 248 C CYS A 21 -9.057 -1.651 10.171 1.00 0.00 C ATOM 249 O CYS A 21 -10.065 -1.793 10.863 1.00 0.00 O ATOM 250 CB CYS A 21 -9.347 -0.082 8.244 1.00 0.00 C ATOM 251 SG CYS A 21 -8.818 -1.277 6.975 1.00 0.00 S ATOM 0 H CYS A 21 -6.854 -0.458 8.596 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.038 0.485 10.294 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.428 -0.152 8.365 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.130 0.926 7.891 1.00 0.00 H new ATOM 256 N MET A 22 -8.239 -2.654 9.870 1.00 0.00 N ATOM 257 CA MET A 22 -8.484 -4.009 10.348 1.00 0.00 C ATOM 258 C MET A 22 -9.842 -4.516 9.873 1.00 0.00 C ATOM 259 O MET A 22 -10.648 -4.999 10.669 1.00 0.00 O ATOM 260 CB MET A 22 -8.415 -4.055 11.876 1.00 0.00 C ATOM 261 CG MET A 22 -6.998 -4.143 12.418 1.00 0.00 C ATOM 262 SD MET A 22 -6.946 -4.187 14.220 1.00 0.00 S ATOM 263 CE MET A 22 -6.464 -2.501 14.586 1.00 0.00 C ATOM 0 H MET A 22 -7.401 -2.554 9.297 1.00 0.00 H new ATOM 0 HA MET A 22 -7.710 -4.657 9.937 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.895 -3.164 12.280 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.985 -4.913 12.232 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.517 -5.037 12.022 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.423 -3.288 12.062 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.644 -2.292 15.640 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.405 -2.370 14.366 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.049 -1.814 13.975 1.00 0.00 H new ATOM 273 N ASP A 23 -10.089 -4.402 8.573 1.00 0.00 N ATOM 274 CA ASP A 23 -11.350 -4.850 7.992 1.00 0.00 C ATOM 275 C ASP A 23 -11.135 -6.071 7.104 1.00 0.00 C ATOM 276 O ASP A 23 -11.689 -7.140 7.356 1.00 0.00 O ATOM 277 CB ASP A 23 -11.992 -3.722 7.184 1.00 0.00 C ATOM 278 CG ASP A 23 -12.908 -2.855 8.025 1.00 0.00 C ATOM 279 OD1 ASP A 23 -14.089 -3.227 8.191 1.00 0.00 O ATOM 280 OD2 ASP A 23 -12.445 -1.805 8.518 1.00 0.00 O ATOM 0 H ASP A 23 -9.433 -4.003 7.901 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.019 -5.129 8.806 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.210 -3.101 6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.559 -4.149 6.357 1.00 0.00 H new ATOM 285 N GLY A 24 -10.328 -5.903 6.060 1.00 0.00 N ATOM 286 CA GLY A 24 -10.056 -7.000 5.149 1.00 0.00 C ATOM 287 C GLY A 24 -10.316 -6.630 3.703 1.00 0.00 C ATOM 288 O GLY A 24 -11.237 -5.868 3.405 1.00 0.00 O ATOM 0 H GLY A 24 -9.858 -5.028 5.829 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.017 -7.311 5.260 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.676 -7.855 5.419 1.00 0.00 H new ATOM 292 N TYR A 25 -9.503 -7.168 2.801 1.00 0.00 N ATOM 293 CA TYR A 25 -9.647 -6.886 1.377 1.00 0.00 C ATOM 294 C TYR A 25 -11.118 -6.825 0.980 1.00 0.00 C ATOM 295 O TYR A 25 -11.589 -5.818 0.451 1.00 0.00 O ATOM 296 CB TYR A 25 -8.928 -7.953 0.550 1.00 0.00 C ATOM 297 CG TYR A 25 -8.957 -7.687 -0.938 1.00 0.00 C ATOM 298 CD1 TYR A 25 -10.041 -8.080 -1.713 1.00 0.00 C ATOM 299 CD2 TYR A 25 -7.901 -7.041 -1.569 1.00 0.00 C ATOM 300 CE1 TYR A 25 -10.072 -7.840 -3.073 1.00 0.00 C ATOM 301 CE2 TYR A 25 -7.924 -6.795 -2.929 1.00 0.00 C ATOM 302 CZ TYR A 25 -9.011 -7.197 -3.676 1.00 0.00 C ATOM 303 OH TYR A 25 -9.039 -6.954 -5.030 1.00 0.00 O ATOM 0 H TYR A 25 -8.737 -7.802 3.030 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.195 -5.914 1.177 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.891 -8.018 0.879 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.386 -8.923 0.746 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.874 -8.582 -1.244 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.048 -6.726 -0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.922 -8.154 -3.661 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.095 -6.291 -3.404 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.217 -6.492 -5.297 1.00 0.00 H new ATOM 313 N SER A 26 -11.841 -7.910 1.241 1.00 0.00 N ATOM 314 CA SER A 26 -13.259 -7.982 0.908 1.00 0.00 C ATOM 315 C SER A 26 -13.992 -6.731 1.381 1.00 0.00 C ATOM 316 O SER A 26 -14.753 -6.123 0.628 1.00 0.00 O ATOM 317 CB SER A 26 -13.889 -9.226 1.539 1.00 0.00 C ATOM 318 OG SER A 26 -13.709 -9.232 2.944 1.00 0.00 O ATOM 0 H SER A 26 -11.468 -8.751 1.682 1.00 0.00 H new ATOM 0 HA SER A 26 -13.350 -8.047 -0.176 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.953 -9.257 1.305 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.442 -10.122 1.108 1.00 0.00 H new ATOM 0 HG SER A 26 -14.122 -10.036 3.323 1.00 0.00 H new ATOM 324 N GLU A 27 -13.757 -6.353 2.634 1.00 0.00 N ATOM 325 CA GLU A 27 -14.396 -5.174 3.208 1.00 0.00 C ATOM 326 C GLU A 27 -13.928 -3.904 2.502 1.00 0.00 C ATOM 327 O GLU A 27 -14.731 -3.175 1.919 1.00 0.00 O ATOM 328 CB GLU A 27 -14.093 -5.080 4.704 1.00 0.00 C ATOM 329 CG GLU A 27 -14.998 -5.946 5.564 1.00 0.00 C ATOM 330 CD GLU A 27 -14.873 -7.423 5.240 1.00 0.00 C ATOM 331 OE1 GLU A 27 -13.765 -7.974 5.410 1.00 0.00 O ATOM 332 OE2 GLU A 27 -15.881 -8.026 4.818 1.00 0.00 O ATOM 0 H GLU A 27 -13.130 -6.845 3.270 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.473 -5.271 3.068 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.056 -5.371 4.875 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.189 -4.042 5.021 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.756 -5.787 6.615 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -16.033 -5.634 5.425 1.00 0.00 H new ATOM 339 N ILE A 28 -12.626 -3.647 2.562 1.00 0.00 N ATOM 340 CA ILE A 28 -12.052 -2.466 1.929 1.00 0.00 C ATOM 341 C ILE A 28 -12.744 -2.160 0.605 1.00 0.00 C ATOM 342 O ILE A 28 -13.241 -1.053 0.393 1.00 0.00 O ATOM 343 CB ILE A 28 -10.542 -2.640 1.678 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.799 -2.815 3.004 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.993 -1.447 0.910 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.554 -3.666 2.890 1.00 0.00 C ATOM 0 H ILE A 28 -11.949 -4.240 3.042 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.205 -1.634 2.616 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.389 -3.536 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.524 -1.833 3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.473 -3.267 3.732 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.925 -1.584 0.740 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.505 -1.364 -0.049 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.155 -0.537 1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.078 -3.747 3.867 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.824 -4.660 2.534 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.861 -3.205 2.186 1.00 0.00 H new ATOM 358 N VAL A 29 -12.776 -3.149 -0.282 1.00 0.00 N ATOM 359 CA VAL A 29 -13.410 -2.987 -1.585 1.00 0.00 C ATOM 360 C VAL A 29 -14.904 -2.723 -1.440 1.00 0.00 C ATOM 361 O VAL A 29 -15.499 -2.005 -2.244 1.00 0.00 O ATOM 362 CB VAL A 29 -13.203 -4.231 -2.469 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.721 -4.484 -2.697 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.869 -5.446 -1.841 1.00 0.00 C ATOM 0 H VAL A 29 -12.370 -4.071 -0.122 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.937 -2.129 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.669 -4.049 -3.438 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.595 -5.367 -3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.277 -3.621 -3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -11.228 -4.646 -1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.713 -6.316 -2.478 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.434 -5.633 -0.859 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.938 -5.261 -1.735 1.00 0.00 H new ATOM 374 N GLN A 30 -15.505 -3.308 -0.408 1.00 0.00 N ATOM 375 CA GLN A 30 -16.931 -3.136 -0.158 1.00 0.00 C ATOM 376 C GLN A 30 -17.244 -1.698 0.243 1.00 0.00 C ATOM 377 O GLN A 30 -18.149 -1.073 -0.309 1.00 0.00 O ATOM 378 CB GLN A 30 -17.398 -4.096 0.938 1.00 0.00 C ATOM 379 CG GLN A 30 -18.869 -3.950 1.289 1.00 0.00 C ATOM 380 CD GLN A 30 -19.197 -4.490 2.667 1.00 0.00 C ATOM 381 OE1 GLN A 30 -19.440 -5.685 2.837 1.00 0.00 O ATOM 382 NE2 GLN A 30 -19.205 -3.609 3.661 1.00 0.00 N ATOM 0 H GLN A 30 -15.027 -3.904 0.267 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.465 -3.361 -1.081 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -17.210 -5.120 0.616 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -16.801 -3.929 1.834 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -19.147 -2.897 1.240 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -19.470 -4.474 0.545 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.998 -2.628 3.475 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.418 -3.914 4.611 1.00 0.00 H new ATOM 391 N ASN A 31 -16.490 -1.180 1.206 1.00 0.00 N ATOM 392 CA ASN A 31 -16.687 0.185 1.681 1.00 0.00 C ATOM 393 C ASN A 31 -16.519 1.187 0.543 1.00 0.00 C ATOM 394 O ASN A 31 -17.431 1.953 0.237 1.00 0.00 O ATOM 395 CB ASN A 31 -15.700 0.503 2.806 1.00 0.00 C ATOM 396 CG ASN A 31 -16.032 -0.230 4.092 1.00 0.00 C ATOM 397 OD1 ASN A 31 -16.733 0.296 4.956 1.00 0.00 O ATOM 398 ND2 ASN A 31 -15.528 -1.452 4.222 1.00 0.00 N ATOM 0 H ASN A 31 -15.737 -1.684 1.673 1.00 0.00 H new ATOM 0 HA ASN A 31 -17.704 0.266 2.065 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -14.692 0.235 2.488 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -15.700 1.577 2.993 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -15.717 -1.995 5.065 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -14.952 -1.848 3.479 1.00 0.00 H new ATOM 405 N GLY A 32 -15.345 1.174 -0.081 1.00 0.00 N ATOM 406 CA GLY A 32 -15.078 2.085 -1.178 1.00 0.00 C ATOM 407 C GLY A 32 -13.662 2.627 -1.150 1.00 0.00 C ATOM 408 O GLY A 32 -13.451 3.835 -1.265 1.00 0.00 O ATOM 0 H GLY A 32 -14.574 0.549 0.154 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.248 1.570 -2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.783 2.916 -1.136 1.00 0.00 H new ATOM 412 N ARG A 33 -12.691 1.733 -0.997 1.00 0.00 N ATOM 413 CA ARG A 33 -11.289 2.129 -0.951 1.00 0.00 C ATOM 414 C ARG A 33 -10.433 1.198 -1.805 1.00 0.00 C ATOM 415 O ARG A 33 -10.846 0.086 -2.134 1.00 0.00 O ATOM 416 CB ARG A 33 -10.782 2.125 0.492 1.00 0.00 C ATOM 417 CG ARG A 33 -11.080 3.411 1.246 1.00 0.00 C ATOM 418 CD ARG A 33 -10.627 3.325 2.695 1.00 0.00 C ATOM 419 NE ARG A 33 -11.248 4.354 3.525 1.00 0.00 N ATOM 420 CZ ARG A 33 -11.362 4.264 4.845 1.00 0.00 C ATOM 421 NH1 ARG A 33 -10.898 3.197 5.482 1.00 0.00 N ATOM 422 NH2 ARG A 33 -11.940 5.241 5.531 1.00 0.00 N ATOM 0 H ARG A 33 -12.849 0.730 -0.903 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.210 3.139 -1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.234 1.288 1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.705 1.957 0.489 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.579 4.246 0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.150 3.616 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.873 2.341 3.094 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.543 3.427 2.742 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.614 5.188 3.065 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.453 2.444 4.958 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.987 3.130 6.496 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.298 6.063 5.045 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.027 5.170 6.545 1.00 0.00 H new ATOM 436 N LEU A 34 -9.239 1.659 -2.159 1.00 0.00 N ATOM 437 CA LEU A 34 -8.324 0.868 -2.975 1.00 0.00 C ATOM 438 C LEU A 34 -7.251 0.214 -2.111 1.00 0.00 C ATOM 439 O LEU A 34 -6.895 0.729 -1.050 1.00 0.00 O ATOM 440 CB LEU A 34 -7.670 1.748 -4.042 1.00 0.00 C ATOM 441 CG LEU A 34 -8.410 1.846 -5.377 1.00 0.00 C ATOM 442 CD1 LEU A 34 -8.154 3.195 -6.031 1.00 0.00 C ATOM 443 CD2 LEU A 34 -7.992 0.714 -6.303 1.00 0.00 C ATOM 0 H LEU A 34 -8.881 2.577 -1.894 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.899 0.082 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.558 2.754 -3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.666 1.368 -4.233 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.479 1.755 -5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.688 3.247 -6.980 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.504 3.991 -5.373 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.086 3.316 -6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.529 0.800 -7.248 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.919 0.773 -6.488 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.228 -0.243 -5.837 1.00 0.00 H new ATOM 455 N ILE A 35 -6.737 -0.921 -2.573 1.00 0.00 N ATOM 456 CA ILE A 35 -5.701 -1.642 -1.844 1.00 0.00 C ATOM 457 C ILE A 35 -4.312 -1.266 -2.346 1.00 0.00 C ATOM 458 O ILE A 35 -3.973 -1.504 -3.505 1.00 0.00 O ATOM 459 CB ILE A 35 -5.884 -3.167 -1.967 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.305 -3.566 -1.562 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.859 -3.894 -1.110 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.621 -3.284 -0.110 1.00 0.00 C ATOM 0 H ILE A 35 -7.021 -1.361 -3.448 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.795 -1.356 -0.796 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.728 -3.455 -3.007 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.017 -3.031 -2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.444 -4.630 -1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.001 -4.970 -1.207 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.855 -3.629 -1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.986 -3.604 -0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.644 -3.592 0.106 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.933 -3.840 0.527 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.514 -2.217 0.085 1.00 0.00 H new ATOM 474 N VAL A 36 -3.508 -0.679 -1.464 1.00 0.00 N ATOM 475 CA VAL A 36 -2.153 -0.272 -1.817 1.00 0.00 C ATOM 476 C VAL A 36 -1.118 -1.123 -1.090 1.00 0.00 C ATOM 477 O VAL A 36 -1.421 -1.760 -0.081 1.00 0.00 O ATOM 478 CB VAL A 36 -1.908 1.211 -1.484 1.00 0.00 C ATOM 479 CG1 VAL A 36 -2.755 2.106 -2.376 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.197 1.482 -0.015 1.00 0.00 C ATOM 0 H VAL A 36 -3.772 -0.475 -0.500 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.048 -0.417 -2.892 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.859 1.439 -1.673 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.568 3.150 -2.126 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.495 1.931 -3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.810 1.879 -2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.019 2.535 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.237 1.238 0.202 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.543 0.868 0.604 1.00 0.00 H new ATOM 490 N SER A 37 0.106 -1.128 -1.608 1.00 0.00 N ATOM 491 CA SER A 37 1.187 -1.902 -1.011 1.00 0.00 C ATOM 492 C SER A 37 2.456 -1.064 -0.893 1.00 0.00 C ATOM 493 O SER A 37 2.791 -0.292 -1.793 1.00 0.00 O ATOM 494 CB SER A 37 1.465 -3.156 -1.843 1.00 0.00 C ATOM 495 OG SER A 37 2.252 -4.085 -1.118 1.00 0.00 O ATOM 0 H SER A 37 0.374 -0.604 -2.441 1.00 0.00 H new ATOM 0 HA SER A 37 0.876 -2.200 -0.010 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.522 -3.621 -2.132 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.979 -2.879 -2.763 1.00 0.00 H new ATOM 0 HG SER A 37 2.414 -4.878 -1.671 1.00 0.00 H new ATOM 501 N THR A 38 3.160 -1.220 0.224 1.00 0.00 N ATOM 502 CA THR A 38 4.392 -0.478 0.461 1.00 0.00 C ATOM 503 C THR A 38 5.616 -1.319 0.118 1.00 0.00 C ATOM 504 O THR A 38 5.606 -2.539 0.278 1.00 0.00 O ATOM 505 CB THR A 38 4.495 -0.016 1.927 1.00 0.00 C ATOM 506 OG1 THR A 38 4.326 -1.134 2.806 1.00 0.00 O ATOM 507 CG2 THR A 38 3.446 1.042 2.236 1.00 0.00 C ATOM 0 H THR A 38 2.898 -1.854 0.979 1.00 0.00 H new ATOM 0 HA THR A 38 4.364 0.397 -0.188 1.00 0.00 H new ATOM 0 HB THR A 38 5.483 0.419 2.079 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.181 -1.344 3.237 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.538 1.353 3.277 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.596 1.904 1.585 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.452 0.629 2.068 1.00 0.00 H new ATOM 515 N GLU A 39 6.668 -0.659 -0.355 1.00 0.00 N ATOM 516 CA GLU A 39 7.900 -1.348 -0.721 1.00 0.00 C ATOM 517 C GLU A 39 8.630 -1.853 0.521 1.00 0.00 C ATOM 518 O GLU A 39 9.327 -2.867 0.475 1.00 0.00 O ATOM 519 CB GLU A 39 8.814 -0.417 -1.520 1.00 0.00 C ATOM 520 CG GLU A 39 9.195 0.850 -0.773 1.00 0.00 C ATOM 521 CD GLU A 39 8.173 1.957 -0.941 1.00 0.00 C ATOM 522 OE1 GLU A 39 8.147 2.580 -2.023 1.00 0.00 O ATOM 523 OE2 GLU A 39 7.401 2.202 0.009 1.00 0.00 O ATOM 0 H GLU A 39 6.692 0.351 -0.494 1.00 0.00 H new ATOM 0 HA GLU A 39 7.636 -2.205 -1.341 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.722 -0.957 -1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.317 -0.144 -2.451 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.307 0.622 0.287 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.165 1.199 -1.128 1.00 0.00 H new ATOM 530 N CYS A 40 8.466 -1.137 1.628 1.00 0.00 N ATOM 531 CA CYS A 40 9.110 -1.510 2.882 1.00 0.00 C ATOM 532 C CYS A 40 8.805 -2.962 3.239 1.00 0.00 C ATOM 533 O CYS A 40 9.596 -3.627 3.907 1.00 0.00 O ATOM 534 CB CYS A 40 8.646 -0.587 4.011 1.00 0.00 C ATOM 535 SG CYS A 40 6.859 -0.671 4.353 1.00 0.00 S ATOM 0 H CYS A 40 7.893 -0.295 1.682 1.00 0.00 H new ATOM 0 HA CYS A 40 10.187 -1.404 2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.191 -0.840 4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.909 0.440 3.757 1.00 0.00 H new ATOM 540 N GLY A 41 7.652 -3.447 2.789 1.00 0.00 N ATOM 541 CA GLY A 41 7.263 -4.817 3.071 1.00 0.00 C ATOM 542 C GLY A 41 5.997 -4.901 3.900 1.00 0.00 C ATOM 543 O GLY A 41 5.892 -5.731 4.804 1.00 0.00 O ATOM 0 H GLY A 41 6.980 -2.916 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.115 -5.350 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.073 -5.320 3.599 1.00 0.00 H new ATOM 547 N HIS A 42 5.033 -4.038 3.595 1.00 0.00 N ATOM 548 CA HIS A 42 3.767 -4.018 4.320 1.00 0.00 C ATOM 549 C HIS A 42 2.599 -3.786 3.367 1.00 0.00 C ATOM 550 O HIS A 42 2.793 -3.583 2.168 1.00 0.00 O ATOM 551 CB HIS A 42 3.789 -2.931 5.395 1.00 0.00 C ATOM 552 CG HIS A 42 4.679 -3.253 6.555 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.720 -2.441 6.953 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.678 -4.306 7.406 1.00 0.00 C ATOM 555 CE1 HIS A 42 6.322 -2.981 7.998 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.708 -4.113 8.293 1.00 0.00 N ATOM 0 H HIS A 42 5.104 -3.344 2.851 1.00 0.00 H new ATOM 0 HA HIS A 42 3.634 -4.988 4.798 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.117 -1.994 4.945 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.774 -2.772 5.760 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.994 -5.142 7.390 1.00 0.00 H new ATOM 0 HE1 HIS A 42 7.171 -2.567 8.522 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.959 -4.742 9.056 1.00 0.00 H new ATOM 564 N VAL A 43 1.385 -3.817 3.908 1.00 0.00 N ATOM 565 CA VAL A 43 0.185 -3.609 3.106 1.00 0.00 C ATOM 566 C VAL A 43 -0.775 -2.645 3.794 1.00 0.00 C ATOM 567 O VAL A 43 -0.913 -2.656 5.017 1.00 0.00 O ATOM 568 CB VAL A 43 -0.546 -4.938 2.835 1.00 0.00 C ATOM 569 CG1 VAL A 43 -1.786 -4.702 1.987 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.389 -5.932 2.163 1.00 0.00 C ATOM 0 H VAL A 43 1.207 -3.984 4.898 1.00 0.00 H new ATOM 0 HA VAL A 43 0.508 -3.180 2.157 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.863 -5.360 3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.289 -5.652 1.806 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.462 -4.027 2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.496 -4.258 1.035 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.143 -6.865 1.979 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.738 -5.520 1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.243 -6.124 2.812 1.00 0.00 H new ATOM 580 N PHE A 44 -1.437 -1.811 2.999 1.00 0.00 N ATOM 581 CA PHE A 44 -2.385 -0.839 3.531 1.00 0.00 C ATOM 582 C PHE A 44 -3.376 -0.401 2.456 1.00 0.00 C ATOM 583 O PHE A 44 -3.299 -0.841 1.308 1.00 0.00 O ATOM 584 CB PHE A 44 -1.642 0.380 4.082 1.00 0.00 C ATOM 585 CG PHE A 44 -0.493 0.025 4.982 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.700 -0.209 6.332 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.793 -0.076 4.478 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.356 -0.535 7.162 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.853 -0.402 5.303 1.00 0.00 C ATOM 590 CZ PHE A 44 1.634 -0.633 6.647 1.00 0.00 C ATOM 0 H PHE A 44 -1.335 -1.789 1.984 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.940 -1.315 4.340 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.270 0.976 3.249 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.345 1.006 4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.697 -0.136 6.740 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.970 0.102 3.428 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.182 -0.713 8.213 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.851 -0.476 4.897 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.460 -0.890 7.294 1.00 0.00 H new ATOM 600 N CYS A 45 -4.306 0.468 2.836 1.00 0.00 N ATOM 601 CA CYS A 45 -5.314 0.966 1.907 1.00 0.00 C ATOM 602 C CYS A 45 -4.919 2.333 1.358 1.00 0.00 C ATOM 603 O CYS A 45 -3.870 2.876 1.708 1.00 0.00 O ATOM 604 CB CYS A 45 -6.675 1.056 2.599 1.00 0.00 C ATOM 605 SG CYS A 45 -7.172 -0.468 3.464 1.00 0.00 S ATOM 0 H CYS A 45 -4.383 0.843 3.782 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.383 0.266 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.653 1.877 3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.433 1.303 1.856 1.00 0.00 H new ATOM 610 N SER A 46 -5.765 2.886 0.495 1.00 0.00 N ATOM 611 CA SER A 46 -5.503 4.188 -0.106 1.00 0.00 C ATOM 612 C SER A 46 -5.643 5.301 0.928 1.00 0.00 C ATOM 613 O SER A 46 -4.786 6.179 1.029 1.00 0.00 O ATOM 614 CB SER A 46 -6.461 4.437 -1.273 1.00 0.00 C ATOM 615 OG SER A 46 -6.321 5.754 -1.776 1.00 0.00 O ATOM 0 H SER A 46 -6.638 2.452 0.196 1.00 0.00 H new ATOM 0 HA SER A 46 -4.479 4.189 -0.480 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.265 3.718 -2.068 1.00 0.00 H new ATOM 0 HB3 SER A 46 -7.488 4.277 -0.945 1.00 0.00 H new ATOM 0 HG SER A 46 -6.943 5.887 -2.522 1.00 0.00 H new ATOM 621 N GLN A 47 -6.729 5.257 1.692 1.00 0.00 N ATOM 622 CA GLN A 47 -6.981 6.262 2.718 1.00 0.00 C ATOM 623 C GLN A 47 -6.153 5.984 3.968 1.00 0.00 C ATOM 624 O GLN A 47 -5.387 6.836 4.420 1.00 0.00 O ATOM 625 CB GLN A 47 -8.469 6.295 3.074 1.00 0.00 C ATOM 626 CG GLN A 47 -8.876 7.524 3.872 1.00 0.00 C ATOM 627 CD GLN A 47 -9.108 8.738 2.994 1.00 0.00 C ATOM 628 OE1 GLN A 47 -9.193 8.627 1.771 1.00 0.00 O ATOM 629 NE2 GLN A 47 -9.213 9.907 3.616 1.00 0.00 N ATOM 0 H GLN A 47 -7.448 4.537 1.620 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.688 7.233 2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.055 6.258 2.156 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.717 5.401 3.647 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.786 7.305 4.431 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.100 7.752 4.603 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.136 9.953 4.632 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.370 10.759 3.078 1.00 0.00 H new ATOM 638 N CYS A 48 -6.312 4.787 4.523 1.00 0.00 N ATOM 639 CA CYS A 48 -5.580 4.396 5.722 1.00 0.00 C ATOM 640 C CYS A 48 -4.114 4.809 5.623 1.00 0.00 C ATOM 641 O CYS A 48 -3.646 5.663 6.377 1.00 0.00 O ATOM 642 CB CYS A 48 -5.683 2.885 5.937 1.00 0.00 C ATOM 643 SG CYS A 48 -7.389 2.274 6.121 1.00 0.00 S ATOM 0 H CYS A 48 -6.942 4.071 4.161 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.026 4.909 6.574 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.215 2.376 5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.114 2.616 6.827 1.00 0.00 H new ATOM 648 N LEU A 49 -3.395 4.197 4.688 1.00 0.00 N ATOM 649 CA LEU A 49 -1.982 4.500 4.489 1.00 0.00 C ATOM 650 C LEU A 49 -1.734 6.004 4.550 1.00 0.00 C ATOM 651 O LEU A 49 -1.004 6.488 5.415 1.00 0.00 O ATOM 652 CB LEU A 49 -1.506 3.947 3.145 1.00 0.00 C ATOM 653 CG LEU A 49 0.008 3.901 2.936 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.697 3.311 4.157 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.350 3.099 1.689 1.00 0.00 C ATOM 0 H LEU A 49 -3.767 3.488 4.056 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.417 4.024 5.291 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.899 2.937 3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.944 4.551 2.351 1.00 0.00 H new ATOM 0 HG LEU A 49 0.368 4.921 2.798 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.774 3.286 3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.479 3.926 5.030 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.332 2.298 4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.432 3.077 1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.023 2.081 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.113 3.564 0.819 1.00 0.00 H new ATOM 667 N ARG A 50 -2.348 6.737 3.627 1.00 0.00 N ATOM 668 CA ARG A 50 -2.194 8.186 3.576 1.00 0.00 C ATOM 669 C ARG A 50 -2.390 8.802 4.958 1.00 0.00 C ATOM 670 O ARG A 50 -1.542 9.554 5.440 1.00 0.00 O ATOM 671 CB ARG A 50 -3.194 8.792 2.589 1.00 0.00 C ATOM 672 CG ARG A 50 -3.038 10.293 2.410 1.00 0.00 C ATOM 673 CD ARG A 50 -3.932 11.064 3.369 1.00 0.00 C ATOM 674 NE ARG A 50 -5.246 11.338 2.792 1.00 0.00 N ATOM 675 CZ ARG A 50 -5.434 12.102 1.722 1.00 0.00 C ATOM 676 NH1 ARG A 50 -4.398 12.664 1.115 1.00 0.00 N ATOM 677 NH2 ARG A 50 -6.660 12.304 1.256 1.00 0.00 N ATOM 0 H ARG A 50 -2.956 6.352 2.905 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.181 8.407 3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.077 8.305 1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.206 8.579 2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.998 10.574 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.283 10.566 1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -4.052 10.494 4.290 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.450 12.004 3.637 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.064 10.920 3.235 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.454 12.510 1.470 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.545 13.250 0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.459 11.872 1.720 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.803 12.891 0.434 1.00 0.00 H new ATOM 691 N ASP A 51 -3.513 8.479 5.590 1.00 0.00 N ATOM 692 CA ASP A 51 -3.820 9.001 6.917 1.00 0.00 C ATOM 693 C ASP A 51 -2.604 8.908 7.832 1.00 0.00 C ATOM 694 O ASP A 51 -2.408 9.751 8.708 1.00 0.00 O ATOM 695 CB ASP A 51 -4.994 8.235 7.530 1.00 0.00 C ATOM 696 CG ASP A 51 -6.332 8.875 7.213 1.00 0.00 C ATOM 697 OD1 ASP A 51 -6.415 10.121 7.239 1.00 0.00 O ATOM 698 OD2 ASP A 51 -7.295 8.129 6.937 1.00 0.00 O ATOM 0 H ASP A 51 -4.225 7.859 5.205 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.095 10.051 6.813 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.988 7.210 7.160 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.866 8.184 8.611 1.00 0.00 H new ATOM 703 N SER A 52 -1.789 7.879 7.624 1.00 0.00 N ATOM 704 CA SER A 52 -0.594 7.674 8.434 1.00 0.00 C ATOM 705 C SER A 52 0.568 8.511 7.908 1.00 0.00 C ATOM 706 O SER A 52 1.290 9.145 8.679 1.00 0.00 O ATOM 707 CB SER A 52 -0.207 6.194 8.444 1.00 0.00 C ATOM 708 OG SER A 52 -1.252 5.397 8.975 1.00 0.00 O ATOM 0 H SER A 52 -1.934 7.174 6.901 1.00 0.00 H new ATOM 0 HA SER A 52 -0.816 7.991 9.453 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.023 5.868 7.430 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.697 6.055 9.037 1.00 0.00 H new ATOM 0 HG SER A 52 -1.227 4.508 8.563 1.00 0.00 H new ATOM 714 N LEU A 53 0.743 8.508 6.592 1.00 0.00 N ATOM 715 CA LEU A 53 1.818 9.267 5.961 1.00 0.00 C ATOM 716 C LEU A 53 1.769 10.733 6.381 1.00 0.00 C ATOM 717 O LEU A 53 2.804 11.364 6.595 1.00 0.00 O ATOM 718 CB LEU A 53 1.720 9.158 4.438 1.00 0.00 C ATOM 719 CG LEU A 53 1.493 7.753 3.879 1.00 0.00 C ATOM 720 CD1 LEU A 53 1.647 7.749 2.367 1.00 0.00 C ATOM 721 CD2 LEU A 53 2.455 6.762 4.519 1.00 0.00 C ATOM 0 H LEU A 53 0.155 7.989 5.940 1.00 0.00 H new ATOM 0 HA LEU A 53 2.768 8.845 6.289 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.905 9.798 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.638 9.555 4.005 1.00 0.00 H new ATOM 0 HG LEU A 53 0.475 7.447 4.120 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.482 6.741 1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.917 8.427 1.925 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.653 8.076 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.279 5.767 4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.481 7.064 4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.295 6.744 5.597 1.00 0.00 H new ATOM 733 N LYS A 54 0.558 11.269 6.499 1.00 0.00 N ATOM 734 CA LYS A 54 0.372 12.659 6.898 1.00 0.00 C ATOM 735 C LYS A 54 0.378 12.795 8.417 1.00 0.00 C ATOM 736 O LYS A 54 -0.238 13.705 8.970 1.00 0.00 O ATOM 737 CB LYS A 54 -0.942 13.202 6.331 1.00 0.00 C ATOM 738 CG LYS A 54 -2.177 12.637 7.011 1.00 0.00 C ATOM 739 CD LYS A 54 -3.451 13.089 6.319 1.00 0.00 C ATOM 740 CE LYS A 54 -3.883 14.469 6.793 1.00 0.00 C ATOM 741 NZ LYS A 54 -5.282 14.781 6.390 1.00 0.00 N ATOM 0 H LYS A 54 -0.309 10.761 6.324 1.00 0.00 H new ATOM 0 HA LYS A 54 1.202 13.240 6.496 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.949 14.288 6.428 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.989 12.977 5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.128 11.548 7.010 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.196 12.954 8.054 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.294 13.106 5.240 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.247 12.370 6.514 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.797 14.524 7.878 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.210 15.221 6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.538 15.729 6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.359 14.754 5.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.927 14.078 6.803 1.00 0.00 H new ATOM 755 N ASN A 55 1.079 11.885 9.085 1.00 0.00 N ATOM 756 CA ASN A 55 1.165 11.905 10.541 1.00 0.00 C ATOM 757 C ASN A 55 2.618 11.996 10.999 1.00 0.00 C ATOM 758 O ASN A 55 3.029 12.988 11.600 1.00 0.00 O ATOM 759 CB ASN A 55 0.511 10.653 11.129 1.00 0.00 C ATOM 760 CG ASN A 55 0.193 10.804 12.604 1.00 0.00 C ATOM 761 OD1 ASN A 55 1.092 10.833 13.444 1.00 0.00 O ATOM 762 ND2 ASN A 55 -1.092 10.903 12.925 1.00 0.00 N ATOM 0 H ASN A 55 1.595 11.125 8.642 1.00 0.00 H new ATOM 0 HA ASN A 55 0.633 12.787 10.899 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.407 10.436 10.583 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.175 9.800 10.989 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.367 11.008 13.902 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.804 10.874 12.195 1.00 0.00 H new ATOM 769 N ALA A 56 3.390 10.953 10.709 1.00 0.00 N ATOM 770 CA ALA A 56 4.797 10.916 11.088 1.00 0.00 C ATOM 771 C ALA A 56 5.690 10.741 9.865 1.00 0.00 C ATOM 772 O ALA A 56 6.780 10.177 9.957 1.00 0.00 O ATOM 773 CB ALA A 56 5.044 9.798 12.090 1.00 0.00 C ATOM 0 H ALA A 56 3.065 10.123 10.213 1.00 0.00 H new ATOM 0 HA ALA A 56 5.048 11.869 11.555 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.099 9.782 12.364 1.00 0.00 H new ATOM 0 HB2 ALA A 56 4.440 9.968 12.981 1.00 0.00 H new ATOM 0 HB3 ALA A 56 4.771 8.842 11.643 1.00 0.00 H new ATOM 779 N ASN A 57 5.221 11.228 8.721 1.00 0.00 N ATOM 780 CA ASN A 57 5.978 11.124 7.479 1.00 0.00 C ATOM 781 C ASN A 57 6.753 9.811 7.422 1.00 0.00 C ATOM 782 O ASN A 57 7.923 9.783 7.037 1.00 0.00 O ATOM 783 CB ASN A 57 6.942 12.305 7.344 1.00 0.00 C ATOM 784 CG ASN A 57 7.261 12.628 5.897 1.00 0.00 C ATOM 785 OD1 ASN A 57 8.175 11.866 5.308 1.00 0.00 O flip ATOM 786 ND2 ASN A 57 6.693 13.553 5.317 1.00 0.00 N flip ATOM 0 H ASN A 57 4.321 11.698 8.628 1.00 0.00 H new ATOM 0 HA ASN A 57 5.271 11.144 6.649 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.506 13.183 7.822 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.866 12.079 7.875 1.00 0.00 H new ATOM 0 HD21 ASN A 57 5.997 14.113 5.809 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.919 13.760 4.344 1.00 0.00 H new ATOM 793 N THR A 58 6.094 8.724 7.809 1.00 0.00 N ATOM 794 CA THR A 58 6.720 7.408 7.803 1.00 0.00 C ATOM 795 C THR A 58 5.672 6.301 7.765 1.00 0.00 C ATOM 796 O THR A 58 4.471 6.567 7.815 1.00 0.00 O ATOM 797 CB THR A 58 7.617 7.207 9.039 1.00 0.00 C ATOM 798 OG1 THR A 58 6.892 7.537 10.230 1.00 0.00 O ATOM 799 CG2 THR A 58 8.867 8.068 8.946 1.00 0.00 C ATOM 0 H THR A 58 5.126 8.729 8.131 1.00 0.00 H new ATOM 0 HA THR A 58 7.335 7.354 6.904 1.00 0.00 H new ATOM 0 HB THR A 58 7.918 6.160 9.076 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.890 8.509 10.353 1.00 0.00 H new ATOM 0 HG21 THR A 58 9.485 7.909 9.830 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.432 7.795 8.055 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.582 9.118 8.887 1.00 0.00 H new ATOM 807 N CYS A 59 6.134 5.058 7.675 1.00 0.00 N ATOM 808 CA CYS A 59 5.238 3.910 7.630 1.00 0.00 C ATOM 809 C CYS A 59 4.572 3.685 8.985 1.00 0.00 C ATOM 810 O CYS A 59 5.215 3.725 10.034 1.00 0.00 O ATOM 811 CB CYS A 59 6.004 2.653 7.212 1.00 0.00 C ATOM 812 SG CYS A 59 4.948 1.196 6.932 1.00 0.00 S ATOM 0 H CYS A 59 7.125 4.821 7.632 1.00 0.00 H new ATOM 0 HA CYS A 59 4.462 4.117 6.893 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.560 2.866 6.299 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.737 2.414 7.983 1.00 0.00 H new ATOM 817 N PRO A 60 3.253 3.444 8.964 1.00 0.00 N ATOM 818 CA PRO A 60 2.472 3.207 10.181 1.00 0.00 C ATOM 819 C PRO A 60 2.805 1.870 10.834 1.00 0.00 C ATOM 820 O PRO A 60 2.149 1.451 11.788 1.00 0.00 O ATOM 821 CB PRO A 60 1.025 3.212 9.681 1.00 0.00 C ATOM 822 CG PRO A 60 1.119 2.821 8.246 1.00 0.00 C ATOM 823 CD PRO A 60 2.423 3.382 7.749 1.00 0.00 C ATOM 0 HA PRO A 60 2.676 3.955 10.947 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.409 2.510 10.243 1.00 0.00 H new ATOM 0 HB3 PRO A 60 0.570 4.196 9.794 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.093 1.737 8.134 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.280 3.221 7.677 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.871 2.743 6.988 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.292 4.367 7.301 1.00 0.00 H new ATOM 831 N THR A 61 3.831 1.202 10.314 1.00 0.00 N ATOM 832 CA THR A 61 4.251 -0.088 10.845 1.00 0.00 C ATOM 833 C THR A 61 5.722 -0.065 11.247 1.00 0.00 C ATOM 834 O THR A 61 6.058 -0.220 12.421 1.00 0.00 O ATOM 835 CB THR A 61 4.028 -1.217 9.822 1.00 0.00 C ATOM 836 OG1 THR A 61 2.636 -1.318 9.500 1.00 0.00 O ATOM 837 CG2 THR A 61 4.526 -2.547 10.366 1.00 0.00 C ATOM 0 H THR A 61 4.386 1.534 9.525 1.00 0.00 H new ATOM 0 HA THR A 61 3.639 -0.281 11.726 1.00 0.00 H new ATOM 0 HB THR A 61 4.593 -0.978 8.921 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.480 -2.131 8.976 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.358 -3.329 9.626 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.592 -2.475 10.582 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.986 -2.791 11.281 1.00 0.00 H new ATOM 845 N CYS A 62 6.595 0.131 10.264 1.00 0.00 N ATOM 846 CA CYS A 62 8.031 0.175 10.514 1.00 0.00 C ATOM 847 C CYS A 62 8.500 1.610 10.738 1.00 0.00 C ATOM 848 O CYS A 62 9.575 1.843 11.291 1.00 0.00 O ATOM 849 CB CYS A 62 8.793 -0.446 9.342 1.00 0.00 C ATOM 850 SG CYS A 62 8.266 0.161 7.707 1.00 0.00 S ATOM 0 H CYS A 62 6.333 0.262 9.287 1.00 0.00 H new ATOM 0 HA CYS A 62 8.236 -0.400 11.417 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.857 -0.245 9.467 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.668 -1.528 9.374 1.00 0.00 H new ATOM 855 N ARG A 63 7.687 2.567 10.304 1.00 0.00 N ATOM 856 CA ARG A 63 8.019 3.978 10.456 1.00 0.00 C ATOM 857 C ARG A 63 9.313 4.315 9.720 1.00 0.00 C ATOM 858 O ARG A 63 10.212 4.942 10.280 1.00 0.00 O ATOM 859 CB ARG A 63 8.153 4.336 11.937 1.00 0.00 C ATOM 860 CG ARG A 63 6.908 4.030 12.753 1.00 0.00 C ATOM 861 CD ARG A 63 6.863 2.569 13.174 1.00 0.00 C ATOM 862 NE ARG A 63 6.134 2.382 14.425 1.00 0.00 N ATOM 863 CZ ARG A 63 4.811 2.444 14.521 1.00 0.00 C ATOM 864 NH1 ARG A 63 4.075 2.685 13.445 1.00 0.00 N ATOM 865 NH2 ARG A 63 4.220 2.263 15.696 1.00 0.00 N ATOM 0 H ARG A 63 6.794 2.391 9.844 1.00 0.00 H new ATOM 0 HA ARG A 63 7.210 4.565 10.020 1.00 0.00 H new ATOM 0 HB2 ARG A 63 8.997 3.790 12.359 1.00 0.00 H new ATOM 0 HB3 ARG A 63 8.383 5.398 12.026 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.886 4.666 13.638 1.00 0.00 H new ATOM 0 HG3 ARG A 63 6.020 4.269 12.168 1.00 0.00 H new ATOM 0 HD2 ARG A 63 6.391 1.980 12.388 1.00 0.00 H new ATOM 0 HD3 ARG A 63 7.880 2.193 13.287 1.00 0.00 H new ATOM 0 HE ARG A 63 6.670 2.193 15.272 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.525 2.823 12.540 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.059 2.732 13.522 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.782 2.076 16.526 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.204 2.311 15.768 1.00 0.00 H new ATOM 879 N LYS A 64 9.400 3.892 8.463 1.00 0.00 N ATOM 880 CA LYS A 64 10.583 4.149 7.650 1.00 0.00 C ATOM 881 C LYS A 64 10.251 5.076 6.486 1.00 0.00 C ATOM 882 O LYS A 64 9.156 5.021 5.926 1.00 0.00 O ATOM 883 CB LYS A 64 11.157 2.833 7.120 1.00 0.00 C ATOM 884 CG LYS A 64 12.330 3.019 6.173 1.00 0.00 C ATOM 885 CD LYS A 64 12.665 1.730 5.441 1.00 0.00 C ATOM 886 CE LYS A 64 14.042 1.796 4.798 1.00 0.00 C ATOM 887 NZ LYS A 64 14.274 0.658 3.867 1.00 0.00 N ATOM 0 H LYS A 64 8.665 3.370 7.985 1.00 0.00 H new ATOM 0 HA LYS A 64 11.328 4.637 8.279 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.475 2.219 7.963 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.369 2.284 6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.094 3.799 5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.201 3.357 6.734 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.628 0.894 6.139 1.00 0.00 H new ATOM 0 HD3 LYS A 64 11.913 1.539 4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.145 2.736 4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.806 1.791 5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.223 0.739 3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 14.201 -0.238 4.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.560 0.677 3.111 1.00 0.00 H new ATOM 901 N LYS A 65 11.205 5.929 6.125 1.00 0.00 N ATOM 902 CA LYS A 65 11.017 6.867 5.025 1.00 0.00 C ATOM 903 C LYS A 65 10.428 6.165 3.805 1.00 0.00 C ATOM 904 O LYS A 65 11.121 5.417 3.114 1.00 0.00 O ATOM 905 CB LYS A 65 12.348 7.525 4.655 1.00 0.00 C ATOM 906 CG LYS A 65 12.839 8.526 5.686 1.00 0.00 C ATOM 907 CD LYS A 65 12.025 9.809 5.650 1.00 0.00 C ATOM 908 CE LYS A 65 12.410 10.679 4.463 1.00 0.00 C ATOM 909 NZ LYS A 65 13.720 11.356 4.673 1.00 0.00 N ATOM 0 H LYS A 65 12.116 5.989 6.579 1.00 0.00 H new ATOM 0 HA LYS A 65 10.317 7.636 5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.103 6.750 4.525 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.240 8.029 3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.779 8.084 6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 65 13.889 8.755 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.964 9.567 5.596 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.178 10.365 6.575 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.458 10.065 3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 65 11.636 11.429 4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.876 12.053 3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.718 11.839 5.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 14.483 10.649 4.654 1.00 0.00 H new ATOM 923 N ILE A 66 9.149 6.412 3.546 1.00 0.00 N ATOM 924 CA ILE A 66 8.470 5.805 2.408 1.00 0.00 C ATOM 925 C ILE A 66 7.801 6.864 1.538 1.00 0.00 C ATOM 926 O ILE A 66 7.695 6.708 0.323 1.00 0.00 O ATOM 927 CB ILE A 66 7.408 4.786 2.864 1.00 0.00 C ATOM 928 CG1 ILE A 66 6.346 5.474 3.724 1.00 0.00 C ATOM 929 CG2 ILE A 66 8.063 3.647 3.631 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.129 4.613 3.984 1.00 0.00 C ATOM 0 H ILE A 66 8.562 7.028 4.108 1.00 0.00 H new ATOM 0 HA ILE A 66 9.232 5.288 1.825 1.00 0.00 H new ATOM 0 HB ILE A 66 6.921 4.371 1.982 1.00 0.00 H new ATOM 0 HG12 ILE A 66 6.791 5.758 4.678 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.032 6.394 3.232 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.300 2.935 3.947 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.785 3.144 2.988 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.573 4.045 4.508 1.00 0.00 H new ATOM 0 HD11 ILE A 66 4.418 5.164 4.600 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.660 4.350 3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.431 3.704 4.504 1.00 0.00 H new ATOM 942 N ASN A 67 7.352 7.944 2.170 1.00 0.00 N ATOM 943 CA ASN A 67 6.694 9.031 1.454 1.00 0.00 C ATOM 944 C ASN A 67 7.667 10.177 1.192 1.00 0.00 C ATOM 945 O ASN A 67 7.914 11.007 2.067 1.00 0.00 O ATOM 946 CB ASN A 67 5.491 9.540 2.251 1.00 0.00 C ATOM 947 CG ASN A 67 5.804 9.711 3.724 1.00 0.00 C ATOM 948 OD1 ASN A 67 6.302 10.755 4.147 1.00 0.00 O ATOM 949 ND2 ASN A 67 5.514 8.684 4.514 1.00 0.00 N ATOM 0 H ASN A 67 7.432 8.090 3.176 1.00 0.00 H new ATOM 0 HA ASN A 67 6.349 8.645 0.495 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.163 10.494 1.839 1.00 0.00 H new ATOM 0 HB3 ASN A 67 4.662 8.842 2.137 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.703 8.741 5.515 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.102 7.838 4.120 1.00 0.00 H new ATOM 956 N HIS A 68 8.215 10.215 -0.018 1.00 0.00 N ATOM 957 CA HIS A 68 9.160 11.260 -0.397 1.00 0.00 C ATOM 958 C HIS A 68 8.426 12.512 -0.868 1.00 0.00 C ATOM 959 O HIS A 68 8.748 13.077 -1.913 1.00 0.00 O ATOM 960 CB HIS A 68 10.094 10.758 -1.498 1.00 0.00 C ATOM 961 CG HIS A 68 9.375 10.267 -2.716 1.00 0.00 C ATOM 962 ND1 HIS A 68 8.641 11.093 -3.541 1.00 0.00 N ATOM 963 CD2 HIS A 68 9.280 9.026 -3.249 1.00 0.00 C ATOM 964 CE1 HIS A 68 8.125 10.382 -4.528 1.00 0.00 C ATOM 965 NE2 HIS A 68 8.498 9.124 -4.373 1.00 0.00 N ATOM 0 H HIS A 68 8.021 9.535 -0.753 1.00 0.00 H new ATOM 0 HA HIS A 68 9.752 11.516 0.482 1.00 0.00 H new ATOM 0 HB2 HIS A 68 10.770 11.564 -1.785 1.00 0.00 H new ATOM 0 HB3 HIS A 68 10.710 9.952 -1.100 1.00 0.00 H new ATOM 0 HD1 HIS A 68 8.516 12.097 -3.410 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.735 8.126 -2.862 1.00 0.00 H new ATOM 0 HE1 HIS A 68 7.504 10.764 -5.325 1.00 0.00 H new ATOM 973 N LYS A 69 7.437 12.939 -0.091 1.00 0.00 N ATOM 974 CA LYS A 69 6.656 14.124 -0.427 1.00 0.00 C ATOM 975 C LYS A 69 6.766 15.178 0.671 1.00 0.00 C ATOM 976 O LYS A 69 6.595 16.362 0.387 1.00 0.00 O ATOM 977 CB LYS A 69 5.188 13.749 -0.643 1.00 0.00 C ATOM 978 CG LYS A 69 4.555 13.059 0.553 1.00 0.00 C ATOM 979 CD LYS A 69 3.037 13.096 0.478 1.00 0.00 C ATOM 980 CE LYS A 69 2.496 11.983 -0.406 1.00 0.00 C ATOM 981 NZ LYS A 69 2.561 10.657 0.268 1.00 0.00 N ATOM 0 H LYS A 69 7.157 12.482 0.777 1.00 0.00 H new ATOM 0 HA LYS A 69 7.057 14.543 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.621 14.651 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.113 13.095 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 69 4.893 12.024 0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 69 4.887 13.543 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.620 13.001 1.480 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.714 14.061 0.088 1.00 0.00 H new ATOM 0 HE2 LYS A 69 1.463 12.203 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 69 3.067 11.947 -1.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 2.033 9.957 -0.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.554 10.358 0.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.142 10.729 1.217 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -7.314 0.085 5.710 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.480 -0.621 6.710 1.00 0.00 ZN