USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 64 LYS NZ :NH3+ 167:sc= -2.41 (180deg=-3.14) USER MOD Set 1.2: A 66 SER OG : rot 6:sc= 0.474 USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0914 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -53:sc= 0.182 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 11 LYS NZ :NH3+ 162:sc= -0.0215 (180deg=-0.223) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -1.05 F(o=-1.6,f=-1.1) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc=-0.00692 K(o=-0.0069,f=-1.3) USER MOD Single : A 57 ASN : amide:sc= -0.0128 K(o=-0.013,f=-1.4!) USER MOD Single : A 58 ASN : amide:sc= -2.05 X(o=-2.1,f=-2.3!) USER MOD Single : A 59 GLN : amide:sc= -0.576 X(o=-0.58,f=-0.57) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.121 K(o=-0.12,f=-2!) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.235 -10.368 -15.325 1.00 0.00 N ATOM 2 CA GLY A 1 -4.986 -10.728 -16.513 1.00 0.00 C ATOM 3 C GLY A 1 -5.855 -9.592 -17.016 1.00 0.00 C ATOM 4 O GLY A 1 -5.994 -8.566 -16.350 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.217 -10.391 -15.538 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.504 -9.410 -15.021 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.445 -11.045 -14.563 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.294 -11.028 -17.300 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.613 -11.592 -16.294 1.00 0.00 H new ATOM 8 N SER A 2 -6.439 -9.774 -18.196 1.00 0.00 N ATOM 9 CA SER A 2 -7.294 -8.753 -18.791 1.00 0.00 C ATOM 10 C SER A 2 -8.767 -9.076 -18.560 1.00 0.00 C ATOM 11 O SER A 2 -9.457 -9.556 -19.460 1.00 0.00 O ATOM 12 CB SER A 2 -7.015 -8.635 -20.291 1.00 0.00 C ATOM 13 OG SER A 2 -7.636 -7.484 -20.836 1.00 0.00 O ATOM 0 H SER A 2 -6.336 -10.618 -18.759 1.00 0.00 H new ATOM 0 HA SER A 2 -7.069 -7.801 -18.311 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.939 -8.587 -20.461 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.379 -9.526 -20.803 1.00 0.00 H new ATOM 0 HG SER A 2 -7.441 -7.430 -21.795 1.00 0.00 H new ATOM 19 N SER A 3 -9.242 -8.810 -17.348 1.00 0.00 N ATOM 20 CA SER A 3 -10.632 -9.075 -16.996 1.00 0.00 C ATOM 21 C SER A 3 -11.008 -10.518 -17.320 1.00 0.00 C ATOM 22 O SER A 3 -12.113 -10.794 -17.785 1.00 0.00 O ATOM 23 CB SER A 3 -11.561 -8.114 -17.740 1.00 0.00 C ATOM 24 OG SER A 3 -12.861 -8.123 -17.176 1.00 0.00 O ATOM 0 H SER A 3 -8.685 -8.411 -16.593 1.00 0.00 H new ATOM 0 HA SER A 3 -10.746 -8.920 -15.923 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.151 -7.105 -17.702 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.615 -8.396 -18.791 1.00 0.00 H new ATOM 0 HG SER A 3 -13.192 -9.044 -17.132 1.00 0.00 H new ATOM 30 N GLY A 4 -10.079 -11.436 -17.070 1.00 0.00 N ATOM 31 CA GLY A 4 -10.331 -12.839 -17.341 1.00 0.00 C ATOM 32 C GLY A 4 -10.335 -13.681 -16.080 1.00 0.00 C ATOM 33 O GLY A 4 -11.300 -13.664 -15.317 1.00 0.00 O ATOM 0 H GLY A 4 -9.157 -11.233 -16.685 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.292 -12.942 -17.846 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.570 -13.216 -18.024 1.00 0.00 H new ATOM 37 N SER A 5 -9.253 -14.422 -15.863 1.00 0.00 N ATOM 38 CA SER A 5 -9.137 -15.279 -14.689 1.00 0.00 C ATOM 39 C SER A 5 -8.796 -14.459 -13.448 1.00 0.00 C ATOM 40 O SER A 5 -8.166 -13.405 -13.541 1.00 0.00 O ATOM 41 CB SER A 5 -8.068 -16.350 -14.916 1.00 0.00 C ATOM 42 OG SER A 5 -8.235 -16.978 -16.175 1.00 0.00 O ATOM 0 H SER A 5 -8.445 -14.446 -16.485 1.00 0.00 H new ATOM 0 HA SER A 5 -10.100 -15.765 -14.529 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.078 -15.898 -14.860 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.123 -17.096 -14.124 1.00 0.00 H new ATOM 0 HG SER A 5 -7.539 -17.657 -16.297 1.00 0.00 H new ATOM 48 N SER A 6 -9.217 -14.950 -12.287 1.00 0.00 N ATOM 49 CA SER A 6 -8.960 -14.262 -11.028 1.00 0.00 C ATOM 50 C SER A 6 -9.306 -12.780 -11.138 1.00 0.00 C ATOM 51 O SER A 6 -8.633 -11.929 -10.557 1.00 0.00 O ATOM 52 CB SER A 6 -7.494 -14.427 -10.622 1.00 0.00 C ATOM 53 OG SER A 6 -7.028 -15.732 -10.914 1.00 0.00 O ATOM 0 H SER A 6 -9.738 -15.822 -12.192 1.00 0.00 H new ATOM 0 HA SER A 6 -9.594 -14.709 -10.262 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.883 -13.693 -11.148 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.384 -14.228 -9.556 1.00 0.00 H new ATOM 0 HG SER A 6 -6.088 -15.811 -10.647 1.00 0.00 H new ATOM 59 N GLY A 7 -10.360 -12.479 -11.890 1.00 0.00 N ATOM 60 CA GLY A 7 -10.778 -11.100 -12.064 1.00 0.00 C ATOM 61 C GLY A 7 -12.160 -10.837 -11.501 1.00 0.00 C ATOM 62 O GLY A 7 -13.163 -11.020 -12.190 1.00 0.00 O ATOM 0 H GLY A 7 -10.932 -13.165 -12.382 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.059 -10.442 -11.576 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.768 -10.852 -13.125 1.00 0.00 H new ATOM 66 N GLU A 8 -12.213 -10.408 -10.243 1.00 0.00 N ATOM 67 CA GLU A 8 -13.483 -10.123 -9.587 1.00 0.00 C ATOM 68 C GLU A 8 -13.594 -8.641 -9.238 1.00 0.00 C ATOM 69 O GLU A 8 -12.777 -8.106 -8.488 1.00 0.00 O ATOM 70 CB GLU A 8 -13.630 -10.968 -8.320 1.00 0.00 C ATOM 71 CG GLU A 8 -13.260 -12.429 -8.517 1.00 0.00 C ATOM 72 CD GLU A 8 -11.771 -12.678 -8.373 1.00 0.00 C ATOM 73 OE1 GLU A 8 -11.082 -11.826 -7.774 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.295 -13.725 -8.858 1.00 0.00 O ATOM 0 H GLU A 8 -11.392 -10.251 -9.659 1.00 0.00 H new ATOM 0 HA GLU A 8 -14.285 -10.378 -10.280 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -13.001 -10.545 -7.536 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -14.660 -10.907 -7.970 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -13.798 -13.037 -7.790 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -13.585 -12.752 -9.506 1.00 0.00 H new ATOM 81 N ILE A 9 -14.610 -7.985 -9.788 1.00 0.00 N ATOM 82 CA ILE A 9 -14.829 -6.566 -9.536 1.00 0.00 C ATOM 83 C ILE A 9 -15.139 -6.311 -8.064 1.00 0.00 C ATOM 84 O ILE A 9 -15.359 -7.247 -7.296 1.00 0.00 O ATOM 85 CB ILE A 9 -15.980 -6.012 -10.395 1.00 0.00 C ATOM 86 CG1 ILE A 9 -17.165 -6.980 -10.385 1.00 0.00 C ATOM 87 CG2 ILE A 9 -15.506 -5.762 -11.819 1.00 0.00 C ATOM 88 CD1 ILE A 9 -18.502 -6.300 -10.580 1.00 0.00 C ATOM 0 H ILE A 9 -15.295 -8.413 -10.411 1.00 0.00 H new ATOM 0 HA ILE A 9 -13.907 -6.052 -9.805 1.00 0.00 H new ATOM 0 HB ILE A 9 -16.306 -5.063 -9.969 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -17.025 -7.721 -11.172 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -17.175 -7.519 -9.438 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -16.331 -5.370 -12.414 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -14.691 -5.039 -11.809 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -15.156 -6.697 -12.256 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -19.296 -7.047 -10.562 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -18.664 -5.579 -9.779 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -18.511 -5.784 -11.540 1.00 0.00 H new ATOM 100 N GLU A 10 -15.157 -5.038 -7.681 1.00 0.00 N ATOM 101 CA GLU A 10 -15.442 -4.661 -6.301 1.00 0.00 C ATOM 102 C GLU A 10 -15.768 -3.174 -6.200 1.00 0.00 C ATOM 103 O GLU A 10 -15.531 -2.409 -7.136 1.00 0.00 O ATOM 104 CB GLU A 10 -14.250 -4.995 -5.401 1.00 0.00 C ATOM 105 CG GLU A 10 -14.090 -6.482 -5.132 1.00 0.00 C ATOM 106 CD GLU A 10 -13.258 -6.764 -3.895 1.00 0.00 C ATOM 107 OE1 GLU A 10 -13.438 -6.052 -2.885 1.00 0.00 O ATOM 108 OE2 GLU A 10 -12.428 -7.696 -3.938 1.00 0.00 O ATOM 0 H GLU A 10 -14.978 -4.252 -8.305 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.310 -5.230 -5.968 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.338 -4.618 -5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.365 -4.473 -4.451 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.075 -6.934 -5.014 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.623 -6.956 -5.995 1.00 0.00 H new ATOM 115 N LYS A 11 -16.314 -2.770 -5.058 1.00 0.00 N ATOM 116 CA LYS A 11 -16.673 -1.375 -4.832 1.00 0.00 C ATOM 117 C LYS A 11 -16.095 -0.872 -3.513 1.00 0.00 C ATOM 118 O LYS A 11 -16.286 -1.488 -2.465 1.00 0.00 O ATOM 119 CB LYS A 11 -18.194 -1.212 -4.830 1.00 0.00 C ATOM 120 CG LYS A 11 -18.656 0.183 -4.447 1.00 0.00 C ATOM 121 CD LYS A 11 -20.140 0.208 -4.118 1.00 0.00 C ATOM 122 CE LYS A 11 -20.697 1.623 -4.166 1.00 0.00 C ATOM 123 NZ LYS A 11 -20.769 2.144 -5.559 1.00 0.00 N ATOM 0 H LYS A 11 -16.518 -3.390 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.252 -0.781 -5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.578 -1.453 -5.821 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.627 -1.932 -4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -18.086 0.533 -3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -18.452 0.873 -5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -20.681 -0.422 -4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -20.301 -0.214 -3.126 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -21.692 1.637 -3.721 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.070 2.281 -3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.416 2.958 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.822 2.442 -5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -21.120 1.397 -6.191 1.00 0.00 H new ATOM 137 N GLY A 12 -15.389 0.254 -3.572 1.00 0.00 N ATOM 138 CA GLY A 12 -14.796 0.821 -2.375 1.00 0.00 C ATOM 139 C GLY A 12 -13.292 0.645 -2.334 1.00 0.00 C ATOM 140 O GLY A 12 -12.790 -0.478 -2.371 1.00 0.00 O ATOM 0 H GLY A 12 -15.218 0.783 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.036 1.883 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.238 0.351 -1.497 1.00 0.00 H new ATOM 144 N GLY A 13 -12.568 1.758 -2.259 1.00 0.00 N ATOM 145 CA GLY A 13 -11.119 1.699 -2.216 1.00 0.00 C ATOM 146 C GLY A 13 -10.482 2.140 -3.519 1.00 0.00 C ATOM 147 O GLY A 13 -10.901 3.129 -4.120 1.00 0.00 O ATOM 0 H GLY A 13 -12.960 2.699 -2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.757 2.331 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.806 0.680 -1.989 1.00 0.00 H new ATOM 151 N CYS A 14 -9.465 1.405 -3.956 1.00 0.00 N ATOM 152 CA CYS A 14 -8.766 1.726 -5.195 1.00 0.00 C ATOM 153 C CYS A 14 -9.050 0.677 -6.266 1.00 0.00 C ATOM 154 O CYS A 14 -9.811 0.919 -7.202 1.00 0.00 O ATOM 155 CB CYS A 14 -7.260 1.822 -4.945 1.00 0.00 C ATOM 156 SG CYS A 14 -6.776 3.178 -3.830 1.00 0.00 S ATOM 0 H CYS A 14 -9.106 0.583 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.130 2.690 -5.550 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.912 0.879 -4.525 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.752 1.953 -5.900 1.00 0.00 H new ATOM 161 N GLY A 15 -8.430 -0.491 -6.122 1.00 0.00 N ATOM 162 CA GLY A 15 -8.629 -1.560 -7.084 1.00 0.00 C ATOM 163 C GLY A 15 -7.341 -2.288 -7.415 1.00 0.00 C ATOM 164 O GLY A 15 -6.627 -2.740 -6.519 1.00 0.00 O ATOM 0 H GLY A 15 -7.794 -0.716 -5.357 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.353 -2.271 -6.688 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.055 -1.147 -7.998 1.00 0.00 H new ATOM 168 N ASP A 16 -7.044 -2.404 -8.705 1.00 0.00 N ATOM 169 CA ASP A 16 -5.833 -3.083 -9.152 1.00 0.00 C ATOM 170 C ASP A 16 -4.832 -2.087 -9.728 1.00 0.00 C ATOM 171 O ASP A 16 -4.718 -1.915 -10.942 1.00 0.00 O ATOM 172 CB ASP A 16 -6.176 -4.144 -10.199 1.00 0.00 C ATOM 173 CG ASP A 16 -7.219 -3.664 -11.190 1.00 0.00 C ATOM 174 OD1 ASP A 16 -6.841 -2.984 -12.167 1.00 0.00 O ATOM 175 OD2 ASP A 16 -8.413 -3.970 -10.989 1.00 0.00 O ATOM 0 H ASP A 16 -7.625 -2.037 -9.459 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.378 -3.569 -8.289 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.271 -4.426 -10.737 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.541 -5.040 -9.698 1.00 0.00 H new ATOM 180 N PRO A 17 -4.089 -1.412 -8.838 1.00 0.00 N ATOM 181 CA PRO A 17 -3.085 -0.421 -9.235 1.00 0.00 C ATOM 182 C PRO A 17 -1.875 -1.059 -9.908 1.00 0.00 C ATOM 183 O PRO A 17 -1.084 -0.378 -10.560 1.00 0.00 O ATOM 184 CB PRO A 17 -2.680 0.224 -7.907 1.00 0.00 C ATOM 185 CG PRO A 17 -2.970 -0.813 -6.878 1.00 0.00 C ATOM 186 CD PRO A 17 -4.172 -1.566 -7.376 1.00 0.00 C ATOM 0 HA PRO A 17 -3.477 0.286 -9.966 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.625 0.499 -7.906 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.247 1.136 -7.721 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.119 -1.481 -6.746 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.170 -0.356 -5.909 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.140 -2.615 -7.080 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.099 -1.151 -6.980 1.00 0.00 H new ATOM 194 N GLY A 18 -1.737 -2.372 -9.746 1.00 0.00 N ATOM 195 CA GLY A 18 -0.620 -3.079 -10.345 1.00 0.00 C ATOM 196 C GLY A 18 0.287 -3.713 -9.309 1.00 0.00 C ATOM 197 O GLY A 18 0.331 -3.272 -8.160 1.00 0.00 O ATOM 0 H GLY A 18 -2.378 -2.958 -9.211 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.999 -3.852 -11.013 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.041 -2.386 -10.955 1.00 0.00 H new ATOM 201 N ILE A 19 1.010 -4.752 -9.714 1.00 0.00 N ATOM 202 CA ILE A 19 1.919 -5.448 -8.812 1.00 0.00 C ATOM 203 C ILE A 19 3.269 -5.697 -9.477 1.00 0.00 C ATOM 204 O ILE A 19 3.354 -6.059 -10.650 1.00 0.00 O ATOM 205 CB ILE A 19 1.332 -6.794 -8.349 1.00 0.00 C ATOM 206 CG1 ILE A 19 0.018 -6.570 -7.598 1.00 0.00 C ATOM 207 CG2 ILE A 19 2.330 -7.533 -7.471 1.00 0.00 C ATOM 208 CD1 ILE A 19 0.201 -5.946 -6.232 1.00 0.00 C ATOM 0 H ILE A 19 0.984 -5.130 -10.661 1.00 0.00 H new ATOM 0 HA ILE A 19 2.057 -4.803 -7.944 1.00 0.00 H new ATOM 0 HB ILE A 19 1.128 -7.406 -9.227 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.629 -5.929 -8.197 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.495 -7.525 -7.486 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.900 -8.483 -7.152 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.243 -7.720 -8.036 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.563 -6.927 -6.595 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.772 -5.817 -5.758 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.822 -6.596 -5.615 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.685 -4.975 -6.337 1.00 0.00 H new ATOM 220 N PRO A 20 4.352 -5.500 -8.709 1.00 0.00 N ATOM 221 CA PRO A 20 5.718 -5.700 -9.201 1.00 0.00 C ATOM 222 C PRO A 20 6.037 -7.170 -9.445 1.00 0.00 C ATOM 223 O PRO A 20 5.634 -8.039 -8.672 1.00 0.00 O ATOM 224 CB PRO A 20 6.587 -5.144 -8.070 1.00 0.00 C ATOM 225 CG PRO A 20 5.744 -5.270 -6.848 1.00 0.00 C ATOM 226 CD PRO A 20 4.325 -5.068 -7.302 1.00 0.00 C ATOM 0 HA PRO A 20 5.881 -5.211 -10.162 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.515 -5.707 -7.971 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.862 -4.106 -8.256 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.870 -6.249 -6.386 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.025 -4.527 -6.102 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.626 -5.662 -6.713 1.00 0.00 H new ATOM 0 HD3 PRO A 20 4.017 -4.027 -7.207 1.00 0.00 H new ATOM 234 N ALA A 21 6.763 -7.443 -10.524 1.00 0.00 N ATOM 235 CA ALA A 21 7.139 -8.808 -10.868 1.00 0.00 C ATOM 236 C ALA A 21 8.484 -9.179 -10.254 1.00 0.00 C ATOM 237 O ALA A 21 9.331 -9.786 -10.910 1.00 0.00 O ATOM 238 CB ALA A 21 7.181 -8.979 -12.380 1.00 0.00 C ATOM 0 H ALA A 21 7.103 -6.736 -11.176 1.00 0.00 H new ATOM 0 HA ALA A 21 6.385 -9.480 -10.458 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.463 -10.003 -12.623 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.197 -8.765 -12.798 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.913 -8.291 -12.804 1.00 0.00 H new ATOM 244 N TYR A 22 8.675 -8.810 -8.992 1.00 0.00 N ATOM 245 CA TYR A 22 9.919 -9.102 -8.290 1.00 0.00 C ATOM 246 C TYR A 22 9.641 -9.712 -6.920 1.00 0.00 C ATOM 247 O TYR A 22 10.360 -10.601 -6.466 1.00 0.00 O ATOM 248 CB TYR A 22 10.752 -7.828 -8.134 1.00 0.00 C ATOM 249 CG TYR A 22 11.283 -7.288 -9.443 1.00 0.00 C ATOM 250 CD1 TYR A 22 10.460 -6.579 -10.309 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.607 -7.489 -9.814 1.00 0.00 C ATOM 252 CE1 TYR A 22 10.941 -6.084 -11.506 1.00 0.00 C ATOM 253 CE2 TYR A 22 13.096 -6.997 -11.008 1.00 0.00 C ATOM 254 CZ TYR A 22 12.260 -6.295 -11.851 1.00 0.00 C ATOM 255 OH TYR A 22 12.743 -5.805 -13.042 1.00 0.00 O ATOM 0 H TYR A 22 7.984 -8.308 -8.434 1.00 0.00 H new ATOM 0 HA TYR A 22 10.480 -9.825 -8.882 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.143 -7.062 -7.655 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.590 -8.031 -7.468 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.427 -6.412 -10.042 1.00 0.00 H new ATOM 0 HD2 TYR A 22 13.265 -8.039 -9.157 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.288 -5.535 -12.168 1.00 0.00 H new ATOM 0 HE2 TYR A 22 14.128 -7.161 -11.280 1.00 0.00 H new ATOM 0 HH TYR A 22 13.690 -6.039 -13.132 1.00 0.00 H new ATOM 265 N GLY A 23 8.591 -9.227 -6.265 1.00 0.00 N ATOM 266 CA GLY A 23 8.235 -9.735 -4.953 1.00 0.00 C ATOM 267 C GLY A 23 6.774 -10.131 -4.861 1.00 0.00 C ATOM 268 O GLY A 23 6.168 -10.533 -5.855 1.00 0.00 O ATOM 0 H GLY A 23 7.980 -8.491 -6.620 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.858 -10.599 -4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.450 -8.975 -4.202 1.00 0.00 H new ATOM 272 N LYS A 24 6.207 -10.019 -3.665 1.00 0.00 N ATOM 273 CA LYS A 24 4.808 -10.368 -3.446 1.00 0.00 C ATOM 274 C LYS A 24 4.123 -9.335 -2.556 1.00 0.00 C ATOM 275 O LYS A 24 4.758 -8.722 -1.698 1.00 0.00 O ATOM 276 CB LYS A 24 4.701 -11.756 -2.810 1.00 0.00 C ATOM 277 CG LYS A 24 4.891 -12.894 -3.798 1.00 0.00 C ATOM 278 CD LYS A 24 4.733 -14.247 -3.126 1.00 0.00 C ATOM 279 CE LYS A 24 5.261 -15.371 -4.005 1.00 0.00 C ATOM 280 NZ LYS A 24 5.670 -16.557 -3.204 1.00 0.00 N ATOM 0 H LYS A 24 6.695 -9.689 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 24 4.306 -10.379 -4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.447 -11.843 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.724 -11.856 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.165 -12.801 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.881 -12.824 -4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.266 -14.247 -2.175 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.681 -14.423 -2.902 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.493 -15.664 -4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.113 -15.011 -4.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.024 -17.300 -3.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.421 -16.284 -2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.851 -16.917 -2.673 1.00 0.00 H new ATOM 294 N ARG A 25 2.824 -9.149 -2.766 1.00 0.00 N ATOM 295 CA ARG A 25 2.053 -8.191 -1.983 1.00 0.00 C ATOM 296 C ARG A 25 1.097 -8.909 -1.034 1.00 0.00 C ATOM 297 O ARG A 25 0.321 -9.770 -1.450 1.00 0.00 O ATOM 298 CB ARG A 25 1.267 -7.260 -2.908 1.00 0.00 C ATOM 299 CG ARG A 25 0.407 -6.249 -2.166 1.00 0.00 C ATOM 300 CD ARG A 25 -0.723 -5.731 -3.041 1.00 0.00 C ATOM 301 NE ARG A 25 -1.524 -6.816 -3.600 1.00 0.00 N ATOM 302 CZ ARG A 25 -2.564 -6.624 -4.404 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.926 -5.394 -4.742 1.00 0.00 N ATOM 304 NH2 ARG A 25 -3.243 -7.663 -4.873 1.00 0.00 N ATOM 0 H ARG A 25 2.283 -9.649 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 25 2.750 -7.599 -1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.966 -6.727 -3.552 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.629 -7.860 -3.557 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.008 -6.710 -1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.026 -5.414 -1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.364 -5.073 -2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.308 -5.132 -3.852 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.271 -7.775 -3.360 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.406 -4.593 -4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.725 -5.249 -5.359 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.967 -8.611 -4.616 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.041 -7.514 -5.490 1.00 0.00 H new ATOM 318 N THR A 26 1.159 -8.549 0.244 1.00 0.00 N ATOM 319 CA THR A 26 0.301 -9.158 1.252 1.00 0.00 C ATOM 320 C THR A 26 -1.041 -8.441 1.339 1.00 0.00 C ATOM 321 O THR A 26 -1.160 -7.404 1.990 1.00 0.00 O ATOM 322 CB THR A 26 0.969 -9.145 2.640 1.00 0.00 C ATOM 323 OG1 THR A 26 2.319 -9.610 2.539 1.00 0.00 O ATOM 324 CG2 THR A 26 0.198 -10.017 3.620 1.00 0.00 C ATOM 0 H THR A 26 1.795 -7.838 0.605 1.00 0.00 H new ATOM 0 HA THR A 26 0.138 -10.191 0.945 1.00 0.00 H new ATOM 0 HB THR A 26 0.966 -8.120 3.010 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.737 -9.597 3.425 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.689 -9.992 4.593 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.821 -9.642 3.717 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.173 -11.043 3.252 1.00 0.00 H new ATOM 332 N GLY A 27 -2.050 -9.001 0.679 1.00 0.00 N ATOM 333 CA GLY A 27 -3.371 -8.400 0.695 1.00 0.00 C ATOM 334 C GLY A 27 -4.017 -8.382 -0.676 1.00 0.00 C ATOM 335 O GLY A 27 -3.364 -8.075 -1.673 1.00 0.00 O ATOM 0 H GLY A 27 -1.976 -9.860 0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.009 -8.951 1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.298 -7.380 1.072 1.00 0.00 H new ATOM 339 N SER A 28 -5.303 -8.714 -0.727 1.00 0.00 N ATOM 340 CA SER A 28 -6.036 -8.739 -1.988 1.00 0.00 C ATOM 341 C SER A 28 -7.218 -7.776 -1.948 1.00 0.00 C ATOM 342 O SER A 28 -7.792 -7.436 -2.983 1.00 0.00 O ATOM 343 CB SER A 28 -6.529 -10.157 -2.286 1.00 0.00 C ATOM 344 OG SER A 28 -5.511 -10.933 -2.894 1.00 0.00 O ATOM 0 H SER A 28 -5.859 -8.969 0.089 1.00 0.00 H new ATOM 0 HA SER A 28 -5.358 -8.422 -2.781 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.852 -10.635 -1.361 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.398 -10.113 -2.942 1.00 0.00 H new ATOM 0 HG SER A 28 -5.850 -11.835 -3.073 1.00 0.00 H new ATOM 350 N SER A 29 -7.578 -7.338 -0.745 1.00 0.00 N ATOM 351 CA SER A 29 -8.694 -6.417 -0.569 1.00 0.00 C ATOM 352 C SER A 29 -8.215 -4.969 -0.613 1.00 0.00 C ATOM 353 O SER A 29 -7.167 -4.632 -0.062 1.00 0.00 O ATOM 354 CB SER A 29 -9.404 -6.690 0.758 1.00 0.00 C ATOM 355 OG SER A 29 -8.541 -6.454 1.857 1.00 0.00 O ATOM 0 H SER A 29 -7.112 -7.607 0.122 1.00 0.00 H new ATOM 0 HA SER A 29 -9.396 -6.575 -1.388 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.285 -6.053 0.840 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.753 -7.722 0.781 1.00 0.00 H new ATOM 0 HG SER A 29 -9.019 -6.634 2.693 1.00 0.00 H new ATOM 361 N PHE A 30 -8.990 -4.116 -1.274 1.00 0.00 N ATOM 362 CA PHE A 30 -8.646 -2.704 -1.392 1.00 0.00 C ATOM 363 C PHE A 30 -9.850 -1.822 -1.074 1.00 0.00 C ATOM 364 O PHE A 30 -10.792 -1.728 -1.863 1.00 0.00 O ATOM 365 CB PHE A 30 -8.134 -2.398 -2.802 1.00 0.00 C ATOM 366 CG PHE A 30 -7.435 -3.558 -3.450 1.00 0.00 C ATOM 367 CD1 PHE A 30 -6.354 -4.166 -2.832 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.858 -4.041 -4.678 1.00 0.00 C ATOM 369 CE1 PHE A 30 -5.709 -5.234 -3.426 1.00 0.00 C ATOM 370 CE2 PHE A 30 -7.217 -5.109 -5.276 1.00 0.00 C ATOM 371 CZ PHE A 30 -6.140 -5.705 -4.650 1.00 0.00 C ATOM 0 H PHE A 30 -9.861 -4.378 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.858 -2.487 -0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.974 -2.095 -3.427 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.449 -1.551 -2.756 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.012 -3.801 -1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.698 -3.577 -5.173 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.868 -5.700 -2.933 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.558 -5.477 -6.232 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.636 -6.538 -5.117 1.00 0.00 H new ATOM 381 N LEU A 31 -9.813 -1.177 0.087 1.00 0.00 N ATOM 382 CA LEU A 31 -10.901 -0.303 0.512 1.00 0.00 C ATOM 383 C LEU A 31 -10.429 1.144 0.611 1.00 0.00 C ATOM 384 O LEU A 31 -9.236 1.428 0.502 1.00 0.00 O ATOM 385 CB LEU A 31 -11.456 -0.764 1.861 1.00 0.00 C ATOM 386 CG LEU A 31 -12.515 -1.865 1.810 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.884 -2.317 3.214 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.750 -1.383 1.061 1.00 0.00 C ATOM 0 H LEU A 31 -9.041 -1.243 0.751 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.692 -0.358 -0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.625 -1.115 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.883 0.100 2.370 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.099 -2.718 1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.639 -3.101 3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.997 -2.703 3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.281 -1.471 3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.493 -2.180 1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.168 -0.514 1.569 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.474 -1.110 0.042 1.00 0.00 H new ATOM 400 N HIS A 32 -11.373 2.056 0.820 1.00 0.00 N ATOM 401 CA HIS A 32 -11.054 3.475 0.936 1.00 0.00 C ATOM 402 C HIS A 32 -10.340 3.764 2.253 1.00 0.00 C ATOM 403 O HIS A 32 -10.918 4.348 3.169 1.00 0.00 O ATOM 404 CB HIS A 32 -12.327 4.316 0.837 1.00 0.00 C ATOM 405 CG HIS A 32 -12.746 4.605 -0.571 1.00 0.00 C ATOM 406 ND1 HIS A 32 -12.011 4.786 -1.694 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -14.064 4.740 -0.952 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -12.891 5.024 -2.722 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -14.123 4.991 -2.247 1.00 0.00 N flip ATOM 0 H HIS A 32 -12.365 1.838 0.913 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.388 3.741 0.115 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.137 3.796 1.349 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.172 5.259 1.362 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.916 4.654 -0.294 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -12.620 5.208 -3.751 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -14.975 5.135 -2.789 1.00 0.00 H new ATOM 417 N GLY A 33 -9.080 3.349 2.342 1.00 0.00 N ATOM 418 CA GLY A 33 -8.309 3.572 3.551 1.00 0.00 C ATOM 419 C GLY A 33 -7.326 2.452 3.826 1.00 0.00 C ATOM 420 O GLY A 33 -6.437 2.589 4.668 1.00 0.00 O ATOM 0 H GLY A 33 -8.579 2.862 1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.767 4.514 3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.988 3.672 4.398 1.00 0.00 H new ATOM 424 N ASP A 34 -7.485 1.340 3.117 1.00 0.00 N ATOM 425 CA ASP A 34 -6.605 0.190 3.290 1.00 0.00 C ATOM 426 C ASP A 34 -5.166 0.549 2.931 1.00 0.00 C ATOM 427 O ASP A 34 -4.862 1.699 2.613 1.00 0.00 O ATOM 428 CB ASP A 34 -7.082 -0.979 2.428 1.00 0.00 C ATOM 429 CG ASP A 34 -6.665 -2.323 2.992 1.00 0.00 C ATOM 430 OD1 ASP A 34 -6.908 -2.563 4.193 1.00 0.00 O ATOM 431 OD2 ASP A 34 -6.094 -3.134 2.232 1.00 0.00 O ATOM 0 H ASP A 34 -8.215 1.210 2.417 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.637 -0.106 4.339 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.168 -0.945 2.344 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.681 -0.871 1.420 1.00 0.00 H new ATOM 436 N THR A 35 -4.283 -0.444 2.986 1.00 0.00 N ATOM 437 CA THR A 35 -2.876 -0.233 2.670 1.00 0.00 C ATOM 438 C THR A 35 -2.243 -1.500 2.106 1.00 0.00 C ATOM 439 O THR A 35 -2.490 -2.602 2.599 1.00 0.00 O ATOM 440 CB THR A 35 -2.082 0.215 3.911 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.604 -0.421 5.083 1.00 0.00 O ATOM 442 CG2 THR A 35 -2.144 1.726 4.077 1.00 0.00 C ATOM 0 H THR A 35 -4.518 -1.402 3.246 1.00 0.00 H new ATOM 0 HA THR A 35 -2.836 0.556 1.919 1.00 0.00 H new ATOM 0 HB THR A 35 -1.041 -0.077 3.773 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.092 -0.132 5.867 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.576 2.019 4.960 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.718 2.207 3.196 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.182 2.037 4.194 1.00 0.00 H new ATOM 450 N LEU A 36 -1.426 -1.338 1.071 1.00 0.00 N ATOM 451 CA LEU A 36 -0.757 -2.470 0.440 1.00 0.00 C ATOM 452 C LEU A 36 0.743 -2.439 0.717 1.00 0.00 C ATOM 453 O LEU A 36 1.450 -1.534 0.270 1.00 0.00 O ATOM 454 CB LEU A 36 -1.009 -2.461 -1.068 1.00 0.00 C ATOM 455 CG LEU A 36 -2.475 -2.478 -1.504 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.583 -2.404 -3.019 1.00 0.00 C ATOM 457 CD2 LEU A 36 -3.172 -3.725 -0.978 1.00 0.00 C ATOM 0 H LEU A 36 -1.211 -0.434 0.651 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.168 -3.386 0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.536 -1.574 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.511 -3.327 -1.505 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.970 -1.603 -1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.633 -2.417 -3.310 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.120 -1.482 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.073 -3.259 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.214 -3.721 -1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.675 -4.612 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.126 -3.735 0.111 1.00 0.00 H new ATOM 469 N THR A 37 1.225 -3.434 1.454 1.00 0.00 N ATOM 470 CA THR A 37 2.641 -3.522 1.789 1.00 0.00 C ATOM 471 C THR A 37 3.375 -4.457 0.835 1.00 0.00 C ATOM 472 O THR A 37 2.803 -5.428 0.338 1.00 0.00 O ATOM 473 CB THR A 37 2.847 -4.016 3.233 1.00 0.00 C ATOM 474 OG1 THR A 37 2.049 -3.241 4.135 1.00 0.00 O ATOM 475 CG2 THR A 37 4.311 -3.921 3.634 1.00 0.00 C ATOM 0 H THR A 37 0.655 -4.191 1.831 1.00 0.00 H new ATOM 0 HA THR A 37 3.051 -2.516 1.695 1.00 0.00 H new ATOM 0 HB THR A 37 2.540 -5.061 3.283 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.185 -3.563 5.051 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.432 -4.275 4.658 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.912 -4.536 2.964 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.640 -2.884 3.568 1.00 0.00 H new ATOM 483 N PHE A 38 4.645 -4.159 0.582 1.00 0.00 N ATOM 484 CA PHE A 38 5.458 -4.973 -0.314 1.00 0.00 C ATOM 485 C PHE A 38 6.801 -5.311 0.326 1.00 0.00 C ATOM 486 O PHE A 38 7.214 -4.676 1.296 1.00 0.00 O ATOM 487 CB PHE A 38 5.681 -4.243 -1.640 1.00 0.00 C ATOM 488 CG PHE A 38 4.432 -3.627 -2.203 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.896 -2.479 -1.640 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.794 -4.195 -3.294 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.746 -1.911 -2.156 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.644 -3.630 -3.814 1.00 0.00 C ATOM 493 CZ PHE A 38 2.120 -2.486 -3.244 1.00 0.00 C ATOM 0 H PHE A 38 5.134 -3.359 0.985 1.00 0.00 H new ATOM 0 HA PHE A 38 4.923 -5.903 -0.505 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.428 -3.462 -1.495 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.090 -4.944 -2.367 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.382 -2.024 -0.790 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.200 -5.089 -3.743 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.337 -1.017 -1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.156 -4.083 -4.665 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.222 -2.042 -3.649 1.00 0.00 H new ATOM 503 N GLU A 39 7.477 -6.315 -0.224 1.00 0.00 N ATOM 504 CA GLU A 39 8.772 -6.737 0.294 1.00 0.00 C ATOM 505 C GLU A 39 9.559 -7.504 -0.766 1.00 0.00 C ATOM 506 O GLU A 39 8.984 -8.232 -1.576 1.00 0.00 O ATOM 507 CB GLU A 39 8.589 -7.609 1.538 1.00 0.00 C ATOM 508 CG GLU A 39 9.815 -7.653 2.436 1.00 0.00 C ATOM 509 CD GLU A 39 9.685 -8.674 3.550 1.00 0.00 C ATOM 510 OE1 GLU A 39 8.800 -8.502 4.413 1.00 0.00 O ATOM 511 OE2 GLU A 39 10.470 -9.645 3.557 1.00 0.00 O ATOM 0 H GLU A 39 7.149 -6.851 -1.028 1.00 0.00 H new ATOM 0 HA GLU A 39 9.335 -5.843 0.564 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.742 -7.235 2.112 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.340 -8.624 1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.693 -7.887 1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.979 -6.666 2.870 1.00 0.00 H new ATOM 518 N CYS A 40 10.876 -7.334 -0.754 1.00 0.00 N ATOM 519 CA CYS A 40 11.743 -8.008 -1.714 1.00 0.00 C ATOM 520 C CYS A 40 12.760 -8.894 -1.000 1.00 0.00 C ATOM 521 O CYS A 40 13.204 -8.601 0.110 1.00 0.00 O ATOM 522 CB CYS A 40 12.468 -6.981 -2.586 1.00 0.00 C ATOM 523 SG CYS A 40 11.379 -5.703 -3.293 1.00 0.00 S ATOM 0 H CYS A 40 11.367 -6.735 -0.090 1.00 0.00 H new ATOM 0 HA CYS A 40 11.120 -8.639 -2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.241 -6.495 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.973 -7.503 -3.399 1.00 0.00 H new ATOM 528 N PRO A 41 13.138 -10.004 -1.652 1.00 0.00 N ATOM 529 CA PRO A 41 14.107 -10.955 -1.099 1.00 0.00 C ATOM 530 C PRO A 41 15.519 -10.383 -1.053 1.00 0.00 C ATOM 531 O PRO A 41 15.740 -9.221 -1.395 1.00 0.00 O ATOM 532 CB PRO A 41 14.039 -12.135 -2.071 1.00 0.00 C ATOM 533 CG PRO A 41 13.571 -11.542 -3.355 1.00 0.00 C ATOM 534 CD PRO A 41 12.649 -10.415 -2.978 1.00 0.00 C ATOM 0 HA PRO A 41 13.875 -11.221 -0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.013 -12.610 -2.186 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.351 -12.902 -1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.411 -11.178 -3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.052 -12.284 -3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.700 -9.597 -3.696 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.610 -10.742 -2.940 1.00 0.00 H new ATOM 542 N ALA A 42 16.473 -11.205 -0.628 1.00 0.00 N ATOM 543 CA ALA A 42 17.864 -10.781 -0.540 1.00 0.00 C ATOM 544 C ALA A 42 18.365 -10.258 -1.881 1.00 0.00 C ATOM 545 O ALA A 42 17.848 -10.629 -2.935 1.00 0.00 O ATOM 546 CB ALA A 42 18.737 -11.932 -0.061 1.00 0.00 C ATOM 0 H ALA A 42 16.307 -12.169 -0.339 1.00 0.00 H new ATOM 0 HA ALA A 42 17.925 -9.967 0.183 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.774 -11.601 0.000 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.401 -12.258 0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.662 -12.762 -0.763 1.00 0.00 H new ATOM 552 N ALA A 43 19.373 -9.394 -1.835 1.00 0.00 N ATOM 553 CA ALA A 43 19.944 -8.820 -3.048 1.00 0.00 C ATOM 554 C ALA A 43 18.952 -7.889 -3.735 1.00 0.00 C ATOM 555 O ALA A 43 18.758 -7.958 -4.949 1.00 0.00 O ATOM 556 CB ALA A 43 20.380 -9.925 -3.999 1.00 0.00 C ATOM 0 H ALA A 43 19.812 -9.076 -0.971 1.00 0.00 H new ATOM 0 HA ALA A 43 20.817 -8.232 -2.766 1.00 0.00 H new ATOM 0 HB1 ALA A 43 20.804 -9.483 -4.900 1.00 0.00 H new ATOM 0 HB2 ALA A 43 21.130 -10.548 -3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 43 19.518 -10.536 -4.266 1.00 0.00 H new ATOM 562 N PHE A 44 18.324 -7.019 -2.951 1.00 0.00 N ATOM 563 CA PHE A 44 17.349 -6.074 -3.484 1.00 0.00 C ATOM 564 C PHE A 44 17.192 -4.873 -2.556 1.00 0.00 C ATOM 565 O PHE A 44 17.191 -5.016 -1.334 1.00 0.00 O ATOM 566 CB PHE A 44 15.996 -6.761 -3.681 1.00 0.00 C ATOM 567 CG PHE A 44 15.887 -7.507 -4.980 1.00 0.00 C ATOM 568 CD1 PHE A 44 16.023 -6.844 -6.189 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.647 -8.872 -4.992 1.00 0.00 C ATOM 570 CE1 PHE A 44 15.923 -7.528 -7.386 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.546 -9.561 -6.185 1.00 0.00 C ATOM 572 CZ PHE A 44 15.683 -8.888 -7.384 1.00 0.00 C ATOM 0 H PHE A 44 18.473 -6.949 -1.944 1.00 0.00 H new ATOM 0 HA PHE A 44 17.713 -5.720 -4.449 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.826 -7.455 -2.857 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.206 -6.011 -3.634 1.00 0.00 H new ATOM 0 HD1 PHE A 44 16.209 -5.780 -6.196 1.00 0.00 H new ATOM 0 HD2 PHE A 44 15.538 -9.403 -4.058 1.00 0.00 H new ATOM 0 HE1 PHE A 44 16.032 -7.000 -8.322 1.00 0.00 H new ATOM 0 HE2 PHE A 44 15.360 -10.625 -6.181 1.00 0.00 H new ATOM 0 HZ PHE A 44 15.603 -9.425 -8.318 1.00 0.00 H new ATOM 582 N GLU A 45 17.060 -3.689 -3.147 1.00 0.00 N ATOM 583 CA GLU A 45 16.903 -2.463 -2.373 1.00 0.00 C ATOM 584 C GLU A 45 15.637 -1.718 -2.785 1.00 0.00 C ATOM 585 O GLU A 45 15.513 -1.264 -3.923 1.00 0.00 O ATOM 586 CB GLU A 45 18.123 -1.559 -2.556 1.00 0.00 C ATOM 587 CG GLU A 45 17.990 -0.210 -1.870 1.00 0.00 C ATOM 588 CD GLU A 45 18.280 -0.282 -0.383 1.00 0.00 C ATOM 589 OE1 GLU A 45 19.032 -1.188 0.033 1.00 0.00 O ATOM 590 OE2 GLU A 45 17.755 0.570 0.365 1.00 0.00 O ATOM 0 H GLU A 45 17.059 -3.553 -4.158 1.00 0.00 H new ATOM 0 HA GLU A 45 16.817 -2.736 -1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 45 19.004 -2.069 -2.167 1.00 0.00 H new ATOM 0 HB3 GLU A 45 18.290 -1.400 -3.621 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.674 0.500 -2.336 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.981 0.173 -2.022 1.00 0.00 H new ATOM 597 N LEU A 46 14.699 -1.596 -1.852 1.00 0.00 N ATOM 598 CA LEU A 46 13.441 -0.906 -2.117 1.00 0.00 C ATOM 599 C LEU A 46 13.692 0.464 -2.738 1.00 0.00 C ATOM 600 O LEU A 46 14.449 1.272 -2.199 1.00 0.00 O ATOM 601 CB LEU A 46 12.639 -0.754 -0.824 1.00 0.00 C ATOM 602 CG LEU A 46 11.117 -0.732 -0.977 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.586 -2.134 -1.228 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.466 -0.126 0.258 1.00 0.00 C ATOM 0 H LEU A 46 14.786 -1.966 -0.905 1.00 0.00 H new ATOM 0 HA LEU A 46 12.868 -1.505 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.905 -1.573 -0.156 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.948 0.169 -0.334 1.00 0.00 H new ATOM 0 HG LEU A 46 10.866 -0.111 -1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.502 -2.099 -1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.027 -2.532 -2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.848 -2.778 -0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.383 -0.118 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.725 -0.720 1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.823 0.895 0.393 1.00 0.00 H new ATOM 616 N VAL A 47 13.051 0.720 -3.873 1.00 0.00 N ATOM 617 CA VAL A 47 13.201 1.994 -4.566 1.00 0.00 C ATOM 618 C VAL A 47 11.855 2.689 -4.738 1.00 0.00 C ATOM 619 O VAL A 47 11.570 3.262 -5.789 1.00 0.00 O ATOM 620 CB VAL A 47 13.851 1.807 -5.950 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.414 3.126 -6.458 1.00 0.00 C ATOM 622 CG2 VAL A 47 14.936 0.743 -5.889 1.00 0.00 C ATOM 0 H VAL A 47 12.422 0.062 -4.333 1.00 0.00 H new ATOM 0 HA VAL A 47 13.850 2.615 -3.949 1.00 0.00 H new ATOM 0 HB VAL A 47 13.085 1.473 -6.650 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.869 2.974 -7.437 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.610 3.857 -6.541 1.00 0.00 H new ATOM 0 HG13 VAL A 47 15.167 3.493 -5.761 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.385 0.624 -6.875 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.703 1.046 -5.176 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.499 -0.204 -5.572 1.00 0.00 H new ATOM 632 N GLY A 48 11.029 2.633 -3.698 1.00 0.00 N ATOM 633 CA GLY A 48 9.722 3.261 -3.754 1.00 0.00 C ATOM 634 C GLY A 48 9.031 3.285 -2.405 1.00 0.00 C ATOM 635 O GLY A 48 9.678 3.145 -1.368 1.00 0.00 O ATOM 0 H GLY A 48 11.242 2.164 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.828 4.281 -4.122 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.096 2.727 -4.470 1.00 0.00 H new ATOM 639 N GLU A 49 7.714 3.463 -2.419 1.00 0.00 N ATOM 640 CA GLU A 49 6.937 3.508 -1.186 1.00 0.00 C ATOM 641 C GLU A 49 6.691 2.101 -0.646 1.00 0.00 C ATOM 642 O GLU A 49 6.013 1.292 -1.279 1.00 0.00 O ATOM 643 CB GLU A 49 5.601 4.215 -1.424 1.00 0.00 C ATOM 644 CG GLU A 49 5.748 5.624 -1.974 1.00 0.00 C ATOM 645 CD GLU A 49 5.800 5.656 -3.489 1.00 0.00 C ATOM 646 OE1 GLU A 49 4.728 5.564 -4.122 1.00 0.00 O ATOM 647 OE2 GLU A 49 6.915 5.773 -4.041 1.00 0.00 O ATOM 0 H GLU A 49 7.163 3.578 -3.270 1.00 0.00 H new ATOM 0 HA GLU A 49 7.510 4.068 -0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.005 3.623 -2.119 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.049 4.256 -0.485 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.912 6.233 -1.630 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.657 6.074 -1.573 1.00 0.00 H new ATOM 654 N ARG A 50 7.249 1.818 0.526 1.00 0.00 N ATOM 655 CA ARG A 50 7.092 0.509 1.150 1.00 0.00 C ATOM 656 C ARG A 50 5.618 0.128 1.252 1.00 0.00 C ATOM 657 O ARG A 50 5.263 -1.047 1.161 1.00 0.00 O ATOM 658 CB ARG A 50 7.728 0.505 2.542 1.00 0.00 C ATOM 659 CG ARG A 50 6.806 1.020 3.634 1.00 0.00 C ATOM 660 CD ARG A 50 7.444 0.892 5.008 1.00 0.00 C ATOM 661 NE ARG A 50 8.710 1.616 5.093 1.00 0.00 N ATOM 662 CZ ARG A 50 9.534 1.536 6.132 1.00 0.00 C ATOM 663 NH1 ARG A 50 9.227 0.768 7.168 1.00 0.00 N ATOM 664 NH2 ARG A 50 10.668 2.225 6.135 1.00 0.00 N ATOM 0 H ARG A 50 7.813 2.477 1.063 1.00 0.00 H new ATOM 0 HA ARG A 50 7.597 -0.227 0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.037 -0.511 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.630 1.116 2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.560 2.064 3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 50 5.869 0.463 3.613 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.757 1.273 5.764 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.613 -0.161 5.233 1.00 0.00 H new ATOM 0 HE ARG A 50 8.976 2.216 4.312 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.356 0.237 7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.861 0.708 7.964 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.907 2.817 5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.300 2.163 6.933 1.00 0.00 H new ATOM 678 N VAL A 51 4.765 1.130 1.441 1.00 0.00 N ATOM 679 CA VAL A 51 3.330 0.900 1.554 1.00 0.00 C ATOM 680 C VAL A 51 2.540 2.132 1.127 1.00 0.00 C ATOM 681 O VAL A 51 2.883 3.258 1.491 1.00 0.00 O ATOM 682 CB VAL A 51 2.933 0.524 2.994 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.415 1.582 3.974 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.428 0.333 3.099 1.00 0.00 C ATOM 0 H VAL A 51 5.043 2.108 1.519 1.00 0.00 H new ATOM 0 HA VAL A 51 3.090 0.070 0.890 1.00 0.00 H new ATOM 0 HB VAL A 51 3.414 -0.420 3.251 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.125 1.299 4.986 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.500 1.664 3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.965 2.543 3.723 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.165 0.068 4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.924 1.259 2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.115 -0.465 2.426 1.00 0.00 H new ATOM 694 N ILE A 52 1.483 1.912 0.353 1.00 0.00 N ATOM 695 CA ILE A 52 0.644 3.005 -0.122 1.00 0.00 C ATOM 696 C ILE A 52 -0.757 2.922 0.475 1.00 0.00 C ATOM 697 O ILE A 52 -1.194 1.860 0.919 1.00 0.00 O ATOM 698 CB ILE A 52 0.536 3.005 -1.658 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.210 1.600 -2.169 1.00 0.00 C ATOM 700 CG2 ILE A 52 1.828 3.513 -2.280 1.00 0.00 C ATOM 701 CD1 ILE A 52 0.061 1.522 -3.672 1.00 0.00 C ATOM 0 H ILE A 52 1.187 0.987 0.041 1.00 0.00 H new ATOM 0 HA ILE A 52 1.120 3.931 0.201 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.273 3.674 -1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.998 0.916 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.714 1.258 -1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.736 3.507 -3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.021 4.530 -1.938 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.654 2.867 -1.982 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.169 0.497 -3.962 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.747 2.180 -3.992 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.992 1.833 -4.147 1.00 0.00 H new ATOM 713 N THR A 53 -1.460 4.051 0.481 1.00 0.00 N ATOM 714 CA THR A 53 -2.812 4.107 1.022 1.00 0.00 C ATOM 715 C THR A 53 -3.803 4.599 -0.026 1.00 0.00 C ATOM 716 O THR A 53 -3.421 5.243 -1.004 1.00 0.00 O ATOM 717 CB THR A 53 -2.886 5.027 2.255 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.732 4.834 3.080 1.00 0.00 O ATOM 719 CG2 THR A 53 -4.145 4.749 3.062 1.00 0.00 C ATOM 0 H THR A 53 -1.115 4.939 0.117 1.00 0.00 H new ATOM 0 HA THR A 53 -3.076 3.092 1.319 1.00 0.00 H new ATOM 0 HB THR A 53 -2.916 6.060 1.909 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.786 5.424 3.861 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.176 5.410 3.928 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.022 4.925 2.440 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.140 3.712 3.398 1.00 0.00 H new ATOM 727 N CYS A 54 -5.079 4.294 0.184 1.00 0.00 N ATOM 728 CA CYS A 54 -6.127 4.706 -0.743 1.00 0.00 C ATOM 729 C CYS A 54 -6.748 6.030 -0.308 1.00 0.00 C ATOM 730 O CYS A 54 -6.934 6.277 0.884 1.00 0.00 O ATOM 731 CB CYS A 54 -7.209 3.628 -0.833 1.00 0.00 C ATOM 732 SG CYS A 54 -6.802 2.259 -1.964 1.00 0.00 S ATOM 0 H CYS A 54 -5.413 3.763 0.988 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.676 4.842 -1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -7.386 3.222 0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -8.141 4.090 -1.159 1.00 0.00 H new ATOM 737 N GLN A 55 -7.066 6.876 -1.282 1.00 0.00 N ATOM 738 CA GLN A 55 -7.666 8.175 -0.999 1.00 0.00 C ATOM 739 C GLN A 55 -9.142 8.188 -1.382 1.00 0.00 C ATOM 740 O GLN A 55 -9.673 7.194 -1.877 1.00 0.00 O ATOM 741 CB GLN A 55 -6.922 9.279 -1.753 1.00 0.00 C ATOM 742 CG GLN A 55 -5.421 9.278 -1.508 1.00 0.00 C ATOM 743 CD GLN A 55 -4.774 10.605 -1.848 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.851 11.563 -1.078 1.00 0.00 O ATOM 745 NE2 GLN A 55 -4.129 10.670 -3.007 1.00 0.00 N ATOM 0 H GLN A 55 -6.919 6.686 -2.273 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.586 8.358 0.072 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.107 9.167 -2.821 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.329 10.246 -1.459 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.228 9.041 -0.462 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -4.960 8.490 -2.104 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.090 9.852 -3.615 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.673 11.538 -3.289 1.00 0.00 H new ATOM 754 N GLN A 56 -9.799 9.320 -1.148 1.00 0.00 N ATOM 755 CA GLN A 56 -11.215 9.461 -1.467 1.00 0.00 C ATOM 756 C GLN A 56 -11.422 9.601 -2.972 1.00 0.00 C ATOM 757 O GLN A 56 -12.549 9.548 -3.460 1.00 0.00 O ATOM 758 CB GLN A 56 -11.804 10.673 -0.744 1.00 0.00 C ATOM 759 CG GLN A 56 -11.556 10.665 0.756 1.00 0.00 C ATOM 760 CD GLN A 56 -12.388 11.699 1.490 1.00 0.00 C ATOM 761 OE1 GLN A 56 -13.241 12.361 0.897 1.00 0.00 O ATOM 762 NE2 GLN A 56 -12.145 11.842 2.787 1.00 0.00 N ATOM 0 H GLN A 56 -9.374 10.152 -0.739 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.729 8.561 -1.130 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.379 11.582 -1.170 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.878 10.708 -0.926 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.781 9.675 1.152 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -10.499 10.852 0.947 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -11.429 11.272 3.238 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -12.674 12.522 3.333 1.00 0.00 H new ATOM 771 N ASN A 57 -10.325 9.782 -3.701 1.00 0.00 N ATOM 772 CA ASN A 57 -10.387 9.931 -5.150 1.00 0.00 C ATOM 773 C ASN A 57 -10.097 8.605 -5.847 1.00 0.00 C ATOM 774 O ASN A 57 -9.651 8.579 -6.993 1.00 0.00 O ATOM 775 CB ASN A 57 -9.390 10.994 -5.617 1.00 0.00 C ATOM 776 CG ASN A 57 -9.819 12.397 -5.233 1.00 0.00 C ATOM 777 OD1 ASN A 57 -10.969 12.627 -4.861 1.00 0.00 O ATOM 778 ND2 ASN A 57 -8.892 13.344 -5.322 1.00 0.00 N ATOM 0 H ASN A 57 -9.383 9.829 -3.312 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.396 10.247 -5.415 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.411 10.785 -5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.280 10.934 -6.700 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.122 14.307 -5.077 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.950 13.108 -5.635 1.00 0.00 H new ATOM 785 N ASN A 58 -10.354 7.506 -5.145 1.00 0.00 N ATOM 786 CA ASN A 58 -10.121 6.176 -5.696 1.00 0.00 C ATOM 787 C ASN A 58 -8.721 6.072 -6.294 1.00 0.00 C ATOM 788 O ASN A 58 -8.502 5.346 -7.262 1.00 0.00 O ATOM 789 CB ASN A 58 -11.169 5.852 -6.763 1.00 0.00 C ATOM 790 CG ASN A 58 -11.186 4.381 -7.130 1.00 0.00 C ATOM 791 OD1 ASN A 58 -11.801 3.566 -6.442 1.00 0.00 O ATOM 792 ND2 ASN A 58 -10.508 4.034 -8.218 1.00 0.00 N ATOM 0 H ASN A 58 -10.723 7.510 -4.194 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.204 5.454 -4.884 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -12.155 6.144 -6.401 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -10.969 6.444 -7.656 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -10.483 3.058 -8.513 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -10.013 4.743 -8.758 1.00 0.00 H new ATOM 799 N GLN A 59 -7.778 6.804 -5.708 1.00 0.00 N ATOM 800 CA GLN A 59 -6.400 6.794 -6.183 1.00 0.00 C ATOM 801 C GLN A 59 -5.432 6.514 -5.039 1.00 0.00 C ATOM 802 O GLN A 59 -5.743 6.765 -3.874 1.00 0.00 O ATOM 803 CB GLN A 59 -6.056 8.130 -6.843 1.00 0.00 C ATOM 804 CG GLN A 59 -6.380 8.177 -8.327 1.00 0.00 C ATOM 805 CD GLN A 59 -5.917 6.937 -9.066 1.00 0.00 C ATOM 806 OE1 GLN A 59 -4.718 6.686 -9.191 1.00 0.00 O ATOM 807 NE2 GLN A 59 -6.868 6.152 -9.560 1.00 0.00 N ATOM 0 H GLN A 59 -7.943 7.410 -4.905 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.302 5.997 -6.920 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.600 8.927 -6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -4.994 8.331 -6.705 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.456 8.292 -8.456 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -5.910 9.055 -8.770 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.850 6.398 -9.433 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.617 5.303 -10.066 1.00 0.00 H new ATOM 816 N TRP A 60 -4.258 5.993 -5.377 1.00 0.00 N ATOM 817 CA TRP A 60 -3.244 5.679 -4.377 1.00 0.00 C ATOM 818 C TRP A 60 -2.300 6.858 -4.170 1.00 0.00 C ATOM 819 O TRP A 60 -1.873 7.499 -5.131 1.00 0.00 O ATOM 820 CB TRP A 60 -2.450 4.441 -4.797 1.00 0.00 C ATOM 821 CG TRP A 60 -3.242 3.172 -4.716 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.859 2.523 -5.747 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.504 2.399 -3.539 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.489 1.393 -5.282 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.285 1.294 -3.931 1.00 0.00 C ATOM 826 CE3 TRP A 60 -3.153 2.531 -2.193 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.720 0.331 -3.025 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.585 1.575 -1.294 1.00 0.00 C ATOM 829 CH2 TRP A 60 -4.362 0.486 -1.713 1.00 0.00 C ATOM 0 H TRP A 60 -3.985 5.779 -6.336 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.751 5.474 -3.434 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.096 4.575 -5.819 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.568 4.351 -4.163 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -3.853 2.849 -6.776 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -5.022 0.735 -5.851 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.554 3.366 -1.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -5.319 -0.509 -3.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.320 1.668 -0.251 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.684 -0.245 -0.986 1.00 0.00 H new ATOM 840 N SER A 61 -1.977 7.139 -2.912 1.00 0.00 N ATOM 841 CA SER A 61 -1.085 8.244 -2.579 1.00 0.00 C ATOM 842 C SER A 61 0.261 8.084 -3.279 1.00 0.00 C ATOM 843 O SER A 61 0.989 9.056 -3.478 1.00 0.00 O ATOM 844 CB SER A 61 -0.880 8.324 -1.066 1.00 0.00 C ATOM 845 OG SER A 61 -2.019 8.873 -0.425 1.00 0.00 O ATOM 0 H SER A 61 -2.320 6.617 -2.106 1.00 0.00 H new ATOM 0 HA SER A 61 -1.547 9.169 -2.924 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.680 7.328 -0.670 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.005 8.936 -0.846 1.00 0.00 H new ATOM 0 HG SER A 61 -1.863 8.912 0.542 1.00 0.00 H new ATOM 851 N GLY A 62 0.586 6.849 -3.650 1.00 0.00 N ATOM 852 CA GLY A 62 1.844 6.584 -4.323 1.00 0.00 C ATOM 853 C GLY A 62 1.793 5.329 -5.173 1.00 0.00 C ATOM 854 O GLY A 62 0.958 4.454 -4.949 1.00 0.00 O ATOM 0 H GLY A 62 0.001 6.028 -3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.102 7.435 -4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.636 6.485 -3.581 1.00 0.00 H new ATOM 858 N ASN A 63 2.688 5.242 -6.151 1.00 0.00 N ATOM 859 CA ASN A 63 2.741 4.087 -7.039 1.00 0.00 C ATOM 860 C ASN A 63 3.440 2.912 -6.362 1.00 0.00 C ATOM 861 O ASN A 63 4.231 3.095 -5.436 1.00 0.00 O ATOM 862 CB ASN A 63 3.465 4.447 -8.337 1.00 0.00 C ATOM 863 CG ASN A 63 2.527 5.012 -9.386 1.00 0.00 C ATOM 864 OD1 ASN A 63 1.319 5.107 -9.167 1.00 0.00 O ATOM 865 ND2 ASN A 63 3.080 5.391 -10.532 1.00 0.00 N ATOM 0 H ASN A 63 3.387 5.958 -6.349 1.00 0.00 H new ATOM 0 HA ASN A 63 1.718 3.793 -7.272 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.247 5.175 -8.123 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.956 3.559 -8.734 1.00 0.00 H new ATOM 0 HD21 ASN A 63 2.499 5.779 -11.275 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.086 5.294 -10.670 1.00 0.00 H new ATOM 872 N LYS A 64 3.145 1.704 -6.831 1.00 0.00 N ATOM 873 CA LYS A 64 3.746 0.499 -6.274 1.00 0.00 C ATOM 874 C LYS A 64 5.265 0.623 -6.219 1.00 0.00 C ATOM 875 O LYS A 64 5.895 1.219 -7.094 1.00 0.00 O ATOM 876 CB LYS A 64 3.353 -0.724 -7.107 1.00 0.00 C ATOM 877 CG LYS A 64 3.123 -0.410 -8.575 1.00 0.00 C ATOM 878 CD LYS A 64 3.390 -1.622 -9.452 1.00 0.00 C ATOM 879 CE LYS A 64 4.843 -1.678 -9.898 1.00 0.00 C ATOM 880 NZ LYS A 64 5.775 -1.783 -8.742 1.00 0.00 N ATOM 0 H LYS A 64 2.493 1.534 -7.596 1.00 0.00 H new ATOM 0 HA LYS A 64 3.373 0.374 -5.258 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.136 -1.477 -7.023 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.445 -1.161 -6.691 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.096 -0.074 -8.720 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.773 0.411 -8.879 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.141 -2.531 -8.904 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.741 -1.589 -10.327 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.987 -2.532 -10.559 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.080 -0.785 -10.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.724 -2.038 -9.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.819 -0.869 -8.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.434 -2.515 -8.087 1.00 0.00 H new ATOM 894 N PRO A 65 5.870 0.047 -5.170 1.00 0.00 N ATOM 895 CA PRO A 65 7.323 0.078 -4.978 1.00 0.00 C ATOM 896 C PRO A 65 8.061 -0.780 -5.999 1.00 0.00 C ATOM 897 O PRO A 65 7.445 -1.539 -6.747 1.00 0.00 O ATOM 898 CB PRO A 65 7.507 -0.490 -3.569 1.00 0.00 C ATOM 899 CG PRO A 65 6.307 -1.343 -3.345 1.00 0.00 C ATOM 900 CD PRO A 65 5.182 -0.680 -4.090 1.00 0.00 C ATOM 0 HA PRO A 65 7.729 1.082 -5.104 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.426 -1.072 -3.493 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.571 0.306 -2.827 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.474 -2.356 -3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.078 -1.423 -2.282 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.475 -1.410 -4.484 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.617 -0.005 -3.447 1.00 0.00 H new ATOM 908 N SER A 66 9.384 -0.655 -6.024 1.00 0.00 N ATOM 909 CA SER A 66 10.206 -1.418 -6.957 1.00 0.00 C ATOM 910 C SER A 66 11.627 -1.576 -6.424 1.00 0.00 C ATOM 911 O SER A 66 12.237 -0.614 -5.956 1.00 0.00 O ATOM 912 CB SER A 66 10.235 -0.732 -8.324 1.00 0.00 C ATOM 913 OG SER A 66 8.966 -0.792 -8.951 1.00 0.00 O ATOM 0 H SER A 66 9.910 -0.033 -5.410 1.00 0.00 H new ATOM 0 HA SER A 66 9.765 -2.409 -7.066 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.537 0.309 -8.206 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.981 -1.210 -8.959 1.00 0.00 H new ATOM 0 HG SER A 66 8.312 -1.174 -8.329 1.00 0.00 H new ATOM 919 N CYS A 67 12.149 -2.796 -6.500 1.00 0.00 N ATOM 920 CA CYS A 67 13.497 -3.082 -6.026 1.00 0.00 C ATOM 921 C CYS A 67 14.403 -3.496 -7.182 1.00 0.00 C ATOM 922 O CYS A 67 14.239 -4.571 -7.759 1.00 0.00 O ATOM 923 CB CYS A 67 13.465 -4.187 -4.968 1.00 0.00 C ATOM 924 SG CYS A 67 12.146 -5.418 -5.220 1.00 0.00 S ATOM 0 H CYS A 67 11.658 -3.603 -6.886 1.00 0.00 H new ATOM 0 HA CYS A 67 13.899 -2.172 -5.579 1.00 0.00 H new ATOM 0 HB2 CYS A 67 14.428 -4.698 -4.962 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.340 -3.732 -3.986 1.00 0.00 H new ATOM 929 N SER A 68 15.360 -2.635 -7.514 1.00 0.00 N ATOM 930 CA SER A 68 16.291 -2.909 -8.603 1.00 0.00 C ATOM 931 C SER A 68 17.498 -3.695 -8.101 1.00 0.00 C ATOM 932 O SER A 68 18.207 -3.254 -7.197 1.00 0.00 O ATOM 933 CB SER A 68 16.752 -1.601 -9.249 1.00 0.00 C ATOM 934 OG SER A 68 17.075 -1.794 -10.615 1.00 0.00 O ATOM 0 H SER A 68 15.511 -1.742 -7.045 1.00 0.00 H new ATOM 0 HA SER A 68 15.772 -3.511 -9.349 1.00 0.00 H new ATOM 0 HB2 SER A 68 15.966 -0.851 -9.160 1.00 0.00 H new ATOM 0 HB3 SER A 68 17.622 -1.216 -8.717 1.00 0.00 H new ATOM 0 HG SER A 68 17.365 -0.943 -11.006 1.00 0.00 H new ATOM 940 N GLY A 69 17.726 -4.862 -8.695 1.00 0.00 N ATOM 941 CA GLY A 69 18.847 -5.692 -8.296 1.00 0.00 C ATOM 942 C GLY A 69 20.065 -5.482 -9.174 1.00 0.00 C ATOM 943 O GLY A 69 19.975 -4.947 -10.279 1.00 0.00 O ATOM 0 H GLY A 69 17.154 -5.248 -9.446 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.107 -5.473 -7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 69 18.551 -6.740 -8.335 1.00 0.00 H new ATOM 947 N PRO A 70 21.237 -5.908 -8.679 1.00 0.00 N ATOM 948 CA PRO A 70 22.501 -5.773 -9.409 1.00 0.00 C ATOM 949 C PRO A 70 22.568 -6.692 -10.625 1.00 0.00 C ATOM 950 O PRO A 70 23.080 -7.808 -10.543 1.00 0.00 O ATOM 951 CB PRO A 70 23.553 -6.177 -8.374 1.00 0.00 C ATOM 952 CG PRO A 70 22.829 -7.069 -7.426 1.00 0.00 C ATOM 953 CD PRO A 70 21.418 -6.554 -7.368 1.00 0.00 C ATOM 0 HA PRO A 70 22.638 -4.767 -9.805 1.00 0.00 H new ATOM 0 HB2 PRO A 70 24.391 -6.694 -8.842 1.00 0.00 H new ATOM 0 HB3 PRO A 70 23.961 -5.305 -7.863 1.00 0.00 H new ATOM 0 HG2 PRO A 70 22.853 -8.104 -7.768 1.00 0.00 H new ATOM 0 HG3 PRO A 70 23.293 -7.049 -6.440 1.00 0.00 H new ATOM 0 HD2 PRO A 70 20.702 -7.361 -7.215 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.281 -5.847 -6.549 1.00 0.00 H new ATOM 961 N SER A 71 22.049 -6.215 -11.751 1.00 0.00 N ATOM 962 CA SER A 71 22.048 -6.995 -12.983 1.00 0.00 C ATOM 963 C SER A 71 23.439 -7.546 -13.278 1.00 0.00 C ATOM 964 O SER A 71 24.358 -6.797 -13.610 1.00 0.00 O ATOM 965 CB SER A 71 21.567 -6.137 -14.155 1.00 0.00 C ATOM 966 OG SER A 71 20.155 -6.014 -14.152 1.00 0.00 O ATOM 0 H SER A 71 21.624 -5.292 -11.836 1.00 0.00 H new ATOM 0 HA SER A 71 21.364 -7.834 -12.852 1.00 0.00 H new ATOM 0 HB2 SER A 71 22.021 -5.148 -14.096 1.00 0.00 H new ATOM 0 HB3 SER A 71 21.894 -6.583 -15.094 1.00 0.00 H new ATOM 0 HG SER A 71 19.873 -5.460 -14.910 1.00 0.00 H new ATOM 972 N SER A 72 23.586 -8.861 -13.155 1.00 0.00 N ATOM 973 CA SER A 72 24.866 -9.514 -13.405 1.00 0.00 C ATOM 974 C SER A 72 25.522 -8.960 -14.666 1.00 0.00 C ATOM 975 O SER A 72 25.058 -9.204 -15.779 1.00 0.00 O ATOM 976 CB SER A 72 24.675 -11.026 -13.539 1.00 0.00 C ATOM 977 OG SER A 72 24.032 -11.561 -12.395 1.00 0.00 O ATOM 0 H SER A 72 22.835 -9.495 -12.884 1.00 0.00 H new ATOM 0 HA SER A 72 25.520 -9.311 -12.557 1.00 0.00 H new ATOM 0 HB2 SER A 72 24.083 -11.244 -14.428 1.00 0.00 H new ATOM 0 HB3 SER A 72 25.643 -11.508 -13.675 1.00 0.00 H new ATOM 0 HG SER A 72 23.920 -12.528 -12.505 1.00 0.00 H new ATOM 983 N GLY A 73 26.605 -8.210 -14.482 1.00 0.00 N ATOM 984 CA GLY A 73 27.308 -7.632 -15.613 1.00 0.00 C ATOM 985 C GLY A 73 27.988 -8.681 -16.471 1.00 0.00 C ATOM 986 O GLY A 73 28.378 -9.739 -15.977 1.00 0.00 O ATOM 0 H GLY A 73 27.008 -7.993 -13.570 1.00 0.00 H new ATOM 0 HA2 GLY A 73 26.604 -7.068 -16.224 1.00 0.00 H new ATOM 0 HA3 GLY A 73 28.054 -6.925 -15.250 1.00 0.00 H new TER 990 GLY A 73