USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 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 -149:sc= 0.484 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 LYS NZ :NH3+ 151:sc= -0.133 (180deg=-0.768) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.885 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 18 GLN : amide:sc= -1.3 K(o=-1.3,f=-0.29) USER MOD Single : A 25 GLN : amide:sc= -0.427 K(o=-0.43,f=-3.1!) USER MOD Single : A 28 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.41) USER MOD Single : A 29 GLN : amide:sc= 0.436 K(o=0.44,f=-9.2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 88:sc= 0.109 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= -0.392 X(o=-0.39,f=0.08) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.1!) USER MOD Single : A 45 GLN : amide:sc= -1.75 K(o=-1.7,f=-3.5) USER MOD Single : A 46 CYS SG : rot -15:sc= 0.0714 USER MOD Single : A 47 GLN : amide:sc= -6.72! C(o=-6.7!,f=-9.2!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 25:sc= 0.209 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.966 -4.820 -17.706 1.00 0.00 N ATOM 2 CA GLY A 1 -7.850 -4.478 -16.299 1.00 0.00 C ATOM 3 C GLY A 1 -7.245 -5.635 -15.501 1.00 0.00 C ATOM 4 O GLY A 1 -7.931 -6.266 -14.699 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.379 -4.019 -18.225 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.023 -5.033 -18.090 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.579 -5.654 -17.811 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.228 -3.590 -16.187 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.833 -4.231 -15.899 1.00 0.00 H new ATOM 8 N SER A 2 -5.967 -5.880 -15.751 1.00 0.00 N ATOM 9 CA SER A 2 -5.262 -6.950 -15.066 1.00 0.00 C ATOM 10 C SER A 2 -4.362 -6.370 -13.974 1.00 0.00 C ATOM 11 O SER A 2 -4.154 -5.159 -13.915 1.00 0.00 O ATOM 12 CB SER A 2 -4.435 -7.781 -16.049 1.00 0.00 C ATOM 13 OG SER A 2 -5.241 -8.690 -16.791 1.00 0.00 O ATOM 0 H SER A 2 -5.401 -5.356 -16.419 1.00 0.00 H new ATOM 0 HA SER A 2 -6.001 -7.607 -14.607 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.913 -7.115 -16.736 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.673 -8.336 -15.502 1.00 0.00 H new ATOM 0 HG SER A 2 -4.676 -9.200 -17.408 1.00 0.00 H new ATOM 18 N SER A 3 -3.854 -7.260 -13.134 1.00 0.00 N ATOM 19 CA SER A 3 -2.981 -6.851 -12.046 1.00 0.00 C ATOM 20 C SER A 3 -1.803 -7.820 -11.928 1.00 0.00 C ATOM 21 O SER A 3 -1.996 -9.009 -11.683 1.00 0.00 O ATOM 22 CB SER A 3 -3.747 -6.782 -10.723 1.00 0.00 C ATOM 23 OG SER A 3 -3.686 -5.484 -10.140 1.00 0.00 O ATOM 0 H SER A 3 -4.030 -8.263 -13.185 1.00 0.00 H new ATOM 0 HA SER A 3 -2.601 -5.854 -12.268 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.789 -7.055 -10.892 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.335 -7.512 -10.027 1.00 0.00 H new ATOM 0 HG SER A 3 -3.727 -5.562 -9.164 1.00 0.00 H new ATOM 28 N GLY A 4 -0.609 -7.274 -12.108 1.00 0.00 N ATOM 29 CA GLY A 4 0.600 -8.075 -12.025 1.00 0.00 C ATOM 30 C GLY A 4 1.728 -7.452 -12.851 1.00 0.00 C ATOM 31 O GLY A 4 2.696 -6.935 -12.295 1.00 0.00 O ATOM 0 H GLY A 4 -0.453 -6.287 -12.311 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.912 -8.162 -10.984 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.397 -9.084 -12.383 1.00 0.00 H new ATOM 35 N SER A 5 1.566 -7.524 -14.164 1.00 0.00 N ATOM 36 CA SER A 5 2.558 -6.975 -15.072 1.00 0.00 C ATOM 37 C SER A 5 2.482 -5.446 -15.066 1.00 0.00 C ATOM 38 O SER A 5 1.499 -4.872 -14.602 1.00 0.00 O ATOM 39 CB SER A 5 2.363 -7.510 -16.491 1.00 0.00 C ATOM 40 OG SER A 5 3.606 -7.747 -17.148 1.00 0.00 O ATOM 0 H SER A 5 0.762 -7.955 -14.621 1.00 0.00 H new ATOM 0 HA SER A 5 3.545 -7.286 -14.729 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.790 -8.437 -16.454 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.777 -6.796 -17.070 1.00 0.00 H new ATOM 0 HG SER A 5 3.439 -8.090 -18.051 1.00 0.00 H new ATOM 45 N SER A 6 3.534 -4.832 -15.588 1.00 0.00 N ATOM 46 CA SER A 6 3.599 -3.381 -15.650 1.00 0.00 C ATOM 47 C SER A 6 3.449 -2.790 -14.246 1.00 0.00 C ATOM 48 O SER A 6 2.355 -2.789 -13.683 1.00 0.00 O ATOM 49 CB SER A 6 2.520 -2.821 -16.579 1.00 0.00 C ATOM 50 OG SER A 6 3.067 -1.958 -17.572 1.00 0.00 O ATOM 0 H SER A 6 4.348 -5.312 -15.972 1.00 0.00 H new ATOM 0 HA SER A 6 4.571 -3.099 -16.054 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.995 -3.645 -17.063 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.782 -2.275 -15.991 1.00 0.00 H new ATOM 0 HG SER A 6 2.347 -1.622 -18.146 1.00 0.00 H new ATOM 55 N GLY A 7 4.565 -2.303 -13.722 1.00 0.00 N ATOM 56 CA GLY A 7 4.571 -1.712 -12.395 1.00 0.00 C ATOM 57 C GLY A 7 5.578 -0.563 -12.312 1.00 0.00 C ATOM 58 O GLY A 7 5.863 0.091 -13.314 1.00 0.00 O ATOM 0 H GLY A 7 5.470 -2.306 -14.192 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.574 -1.345 -12.152 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.820 -2.473 -11.655 1.00 0.00 H new ATOM 62 N LYS A 8 6.091 -0.353 -11.108 1.00 0.00 N ATOM 63 CA LYS A 8 7.060 0.705 -10.882 1.00 0.00 C ATOM 64 C LYS A 8 8.010 0.287 -9.758 1.00 0.00 C ATOM 65 O LYS A 8 9.208 0.117 -9.983 1.00 0.00 O ATOM 66 CB LYS A 8 6.351 2.036 -10.625 1.00 0.00 C ATOM 67 CG LYS A 8 6.474 2.966 -11.834 1.00 0.00 C ATOM 68 CD LYS A 8 7.647 3.934 -11.663 1.00 0.00 C ATOM 69 CE LYS A 8 8.916 3.376 -12.308 1.00 0.00 C ATOM 70 NZ LYS A 8 8.742 3.251 -13.773 1.00 0.00 N ATOM 0 H LYS A 8 5.853 -0.898 -10.279 1.00 0.00 H new ATOM 0 HA LYS A 8 7.668 0.862 -11.773 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.299 1.855 -10.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.781 2.517 -9.746 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.614 2.375 -12.739 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.549 3.528 -11.961 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.399 4.895 -12.113 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.823 4.114 -10.602 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.760 4.031 -12.091 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.151 2.402 -11.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.664 3.357 -14.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.345 2.316 -13.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.095 3.992 -14.110 1.00 0.00 H new ATOM 79 N VAL A 9 7.442 0.136 -8.571 1.00 0.00 N ATOM 80 CA VAL A 9 8.224 -0.258 -7.411 1.00 0.00 C ATOM 81 C VAL A 9 7.901 -1.710 -7.053 1.00 0.00 C ATOM 82 O VAL A 9 6.742 -2.122 -7.102 1.00 0.00 O ATOM 83 CB VAL A 9 7.971 0.712 -6.256 1.00 0.00 C ATOM 84 CG1 VAL A 9 8.617 2.072 -6.532 1.00 0.00 C ATOM 85 CG2 VAL A 9 6.474 0.862 -5.982 1.00 0.00 C ATOM 0 H VAL A 9 6.449 0.279 -8.387 1.00 0.00 H new ATOM 0 HA VAL A 9 9.290 -0.207 -7.634 1.00 0.00 H new ATOM 0 HB VAL A 9 8.434 0.295 -5.361 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.423 2.744 -5.696 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.693 1.946 -6.653 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.196 2.496 -7.444 1.00 0.00 H new ATOM 0 HG21 VAL A 9 6.323 1.557 -5.156 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.977 1.245 -6.874 1.00 0.00 H new ATOM 0 HG23 VAL A 9 6.053 -0.109 -5.721 1.00 0.00 H new ATOM 95 N LYS A 10 8.945 -2.447 -6.701 1.00 0.00 N ATOM 96 CA LYS A 10 8.787 -3.843 -6.336 1.00 0.00 C ATOM 97 C LYS A 10 8.418 -3.940 -4.854 1.00 0.00 C ATOM 98 O LYS A 10 9.198 -3.542 -3.990 1.00 0.00 O ATOM 99 CB LYS A 10 10.038 -4.640 -6.711 1.00 0.00 C ATOM 100 CG LYS A 10 9.848 -5.361 -8.048 1.00 0.00 C ATOM 101 CD LYS A 10 11.060 -5.152 -8.959 1.00 0.00 C ATOM 102 CE LYS A 10 11.472 -6.464 -9.631 1.00 0.00 C ATOM 103 NZ LYS A 10 12.840 -6.355 -10.184 1.00 0.00 N ATOM 0 H LYS A 10 9.904 -2.102 -6.661 1.00 0.00 H new ATOM 0 HA LYS A 10 7.969 -4.293 -6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.895 -3.970 -6.774 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.258 -5.367 -5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.699 -6.427 -7.873 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.949 -4.990 -8.541 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.824 -4.408 -9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.894 -4.760 -8.377 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.429 -7.279 -8.908 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.769 -6.708 -10.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.104 -7.253 -10.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.870 -5.591 -10.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.509 -6.144 -9.416 1.00 0.00 H new ATOM 112 N TRP A 11 7.230 -4.471 -4.606 1.00 0.00 N ATOM 113 CA TRP A 11 6.749 -4.623 -3.243 1.00 0.00 C ATOM 114 C TRP A 11 6.905 -6.093 -2.850 1.00 0.00 C ATOM 115 O TRP A 11 6.793 -6.982 -3.694 1.00 0.00 O ATOM 116 CB TRP A 11 5.310 -4.119 -3.110 1.00 0.00 C ATOM 117 CG TRP A 11 5.202 -2.646 -2.711 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.645 -1.575 -3.382 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.590 -2.122 -1.513 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.366 -0.404 -2.708 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.704 -0.747 -1.535 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.962 -2.789 -0.447 1.00 0.00 C ATOM 123 CZ2 TRP A 11 4.212 0.079 -0.517 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.476 -1.950 0.563 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.581 -0.563 0.555 1.00 0.00 C ATOM 0 H TRP A 11 6.586 -4.801 -5.325 1.00 0.00 H new ATOM 0 HA TRP A 11 7.336 -4.013 -2.556 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.795 -4.267 -4.059 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.791 -4.725 -2.368 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.157 -1.622 -4.332 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.602 0.540 -3.014 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.862 -3.864 -0.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.314 1.153 -0.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.985 -2.412 1.407 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.177 0.016 1.372 1.00 0.00 H new ATOM 135 N THR A 12 7.162 -6.306 -1.567 1.00 0.00 N ATOM 136 CA THR A 12 7.335 -7.653 -1.051 1.00 0.00 C ATOM 137 C THR A 12 6.231 -7.985 -0.045 1.00 0.00 C ATOM 138 O THR A 12 5.657 -7.087 0.571 1.00 0.00 O ATOM 139 CB THR A 12 8.743 -7.756 -0.462 1.00 0.00 C ATOM 140 OG1 THR A 12 8.785 -6.729 0.524 1.00 0.00 O ATOM 141 CG2 THR A 12 9.828 -7.354 -1.465 1.00 0.00 C ATOM 0 H THR A 12 7.255 -5.567 -0.870 1.00 0.00 H new ATOM 0 HA THR A 12 7.243 -8.395 -1.844 1.00 0.00 H new ATOM 0 HB THR A 12 8.920 -8.777 -0.124 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.664 -6.727 0.957 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.808 -7.445 -0.997 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.780 -8.009 -2.335 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.670 -6.322 -1.778 1.00 0.00 H new ATOM 149 N HIS A 13 5.966 -9.275 0.090 1.00 0.00 N ATOM 150 CA HIS A 13 4.940 -9.737 1.010 1.00 0.00 C ATOM 151 C HIS A 13 5.016 -8.932 2.309 1.00 0.00 C ATOM 152 O HIS A 13 4.011 -8.393 2.768 1.00 0.00 O ATOM 153 CB HIS A 13 5.056 -11.245 1.240 1.00 0.00 C ATOM 154 CG HIS A 13 3.741 -11.982 1.155 1.00 0.00 C ATOM 155 ND1 HIS A 13 2.940 -12.215 2.260 1.00 0.00 N ATOM 156 CD2 HIS A 13 3.096 -12.535 0.088 1.00 0.00 C ATOM 157 CE1 HIS A 13 1.864 -12.878 1.863 1.00 0.00 C ATOM 158 NE2 HIS A 13 1.963 -13.076 0.517 1.00 0.00 N ATOM 0 H HIS A 13 6.444 -10.016 -0.422 1.00 0.00 H new ATOM 0 HA HIS A 13 3.954 -9.569 0.576 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.743 -11.663 0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.496 -11.420 2.222 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.448 -12.533 -0.933 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.051 -13.205 2.494 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.279 -13.560 -0.064 1.00 0.00 H new ATOM 165 N GLU A 14 6.218 -8.875 2.863 1.00 0.00 N ATOM 166 CA GLU A 14 6.438 -8.145 4.100 1.00 0.00 C ATOM 167 C GLU A 14 5.734 -6.787 4.047 1.00 0.00 C ATOM 168 O GLU A 14 4.968 -6.446 4.947 1.00 0.00 O ATOM 169 CB GLU A 14 7.933 -7.977 4.379 1.00 0.00 C ATOM 170 CG GLU A 14 8.494 -9.196 5.115 1.00 0.00 C ATOM 171 CD GLU A 14 9.664 -8.802 6.016 1.00 0.00 C ATOM 172 OE1 GLU A 14 9.670 -7.695 6.577 1.00 0.00 O ATOM 173 OE2 GLU A 14 10.592 -9.691 6.127 1.00 0.00 O ATOM 0 H GLU A 14 7.050 -9.322 2.478 1.00 0.00 H new ATOM 0 HA GLU A 14 6.011 -8.722 4.921 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.468 -7.837 3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.097 -7.080 4.976 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.708 -9.657 5.714 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.823 -9.942 4.392 1.00 0.00 H new ATOM 179 N GLU A 15 6.019 -6.050 2.983 1.00 0.00 N ATOM 180 CA GLU A 15 5.422 -4.738 2.801 1.00 0.00 C ATOM 181 C GLU A 15 3.918 -4.867 2.552 1.00 0.00 C ATOM 182 O GLU A 15 3.118 -4.196 3.201 1.00 0.00 O ATOM 183 CB GLU A 15 6.104 -3.980 1.660 1.00 0.00 C ATOM 184 CG GLU A 15 7.617 -3.917 1.869 1.00 0.00 C ATOM 185 CD GLU A 15 7.957 -3.657 3.338 1.00 0.00 C ATOM 186 OE1 GLU A 15 8.337 -2.532 3.697 1.00 0.00 O ATOM 187 OE2 GLU A 15 7.815 -4.673 4.119 1.00 0.00 O ATOM 0 H GLU A 15 6.655 -6.337 2.239 1.00 0.00 H new ATOM 0 HA GLU A 15 5.570 -4.163 3.715 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.885 -4.470 0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.700 -2.970 1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.072 -4.854 1.547 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.041 -3.127 1.249 1.00 0.00 H new ATOM 193 N ASP A 16 3.580 -5.737 1.611 1.00 0.00 N ATOM 194 CA ASP A 16 2.186 -5.964 1.269 1.00 0.00 C ATOM 195 C ASP A 16 1.382 -6.200 2.550 1.00 0.00 C ATOM 196 O ASP A 16 0.431 -5.474 2.834 1.00 0.00 O ATOM 197 CB ASP A 16 2.031 -7.199 0.379 1.00 0.00 C ATOM 198 CG ASP A 16 2.834 -7.162 -0.922 1.00 0.00 C ATOM 199 OD1 ASP A 16 3.692 -6.288 -1.120 1.00 0.00 O ATOM 200 OD2 ASP A 16 2.545 -8.093 -1.767 1.00 0.00 O ATOM 0 H ASP A 16 4.247 -6.293 1.075 1.00 0.00 H new ATOM 0 HA ASP A 16 1.823 -5.086 0.734 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.331 -8.079 0.949 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.976 -7.322 0.134 1.00 0.00 H new ATOM 205 N GLU A 17 1.795 -7.219 3.290 1.00 0.00 N ATOM 206 CA GLU A 17 1.127 -7.560 4.534 1.00 0.00 C ATOM 207 C GLU A 17 1.144 -6.366 5.491 1.00 0.00 C ATOM 208 O GLU A 17 0.131 -6.051 6.113 1.00 0.00 O ATOM 209 CB GLU A 17 1.766 -8.791 5.180 1.00 0.00 C ATOM 210 CG GLU A 17 1.470 -10.053 4.368 1.00 0.00 C ATOM 211 CD GLU A 17 -0.023 -10.386 4.395 1.00 0.00 C ATOM 212 OE1 GLU A 17 -0.741 -10.097 3.426 1.00 0.00 O ATOM 213 OE2 GLU A 17 -0.432 -10.967 5.472 1.00 0.00 O ATOM 0 H GLU A 17 2.584 -7.819 3.051 1.00 0.00 H new ATOM 0 HA GLU A 17 0.089 -7.806 4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.844 -8.648 5.256 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.388 -8.911 6.195 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.796 -9.911 3.338 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.040 -10.890 4.770 1.00 0.00 H new ATOM 219 N GLN A 18 2.306 -5.736 5.578 1.00 0.00 N ATOM 220 CA GLN A 18 2.468 -4.583 6.448 1.00 0.00 C ATOM 221 C GLN A 18 1.362 -3.560 6.185 1.00 0.00 C ATOM 222 O GLN A 18 0.622 -3.192 7.096 1.00 0.00 O ATOM 223 CB GLN A 18 3.852 -3.954 6.272 1.00 0.00 C ATOM 224 CG GLN A 18 4.769 -4.312 7.443 1.00 0.00 C ATOM 225 CD GLN A 18 6.217 -4.474 6.975 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.927 -3.514 6.726 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.613 -5.739 6.871 1.00 0.00 N ATOM 0 H GLN A 18 3.144 -6.002 5.061 1.00 0.00 H new ATOM 0 HA GLN A 18 2.387 -4.918 7.482 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.296 -4.299 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.756 -2.871 6.198 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.714 -3.534 8.204 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.427 -5.237 7.908 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.967 -6.496 7.095 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.563 -5.953 6.567 1.00 0.00 H new ATOM 234 N LEU A 19 1.285 -3.128 4.935 1.00 0.00 N ATOM 235 CA LEU A 19 0.282 -2.153 4.541 1.00 0.00 C ATOM 236 C LEU A 19 -1.111 -2.713 4.836 1.00 0.00 C ATOM 237 O LEU A 19 -1.964 -2.011 5.376 1.00 0.00 O ATOM 238 CB LEU A 19 0.482 -1.739 3.082 1.00 0.00 C ATOM 239 CG LEU A 19 -0.437 -0.629 2.567 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.329 0.622 3.442 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.159 -0.325 1.094 1.00 0.00 C ATOM 0 H LEU A 19 1.901 -3.435 4.182 1.00 0.00 H new ATOM 0 HA LEU A 19 0.389 -1.239 5.125 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.515 -1.416 2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.344 -2.619 2.453 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.467 -0.980 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.992 1.395 3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.616 0.377 4.464 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.698 0.986 3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.826 0.467 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.876 -0.003 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.329 -1.222 0.499 1.00 0.00 H new ATOM 252 N ARG A 20 -1.298 -3.972 4.469 1.00 0.00 N ATOM 253 CA ARG A 20 -2.572 -4.635 4.688 1.00 0.00 C ATOM 254 C ARG A 20 -3.015 -4.467 6.142 1.00 0.00 C ATOM 255 O ARG A 20 -4.152 -4.084 6.409 1.00 0.00 O ATOM 256 CB ARG A 20 -2.482 -6.126 4.358 1.00 0.00 C ATOM 257 CG ARG A 20 -2.731 -6.373 2.868 1.00 0.00 C ATOM 258 CD ARG A 20 -3.481 -7.689 2.649 1.00 0.00 C ATOM 259 NE ARG A 20 -4.713 -7.444 1.866 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.340 -8.385 1.128 1.00 0.00 C ATOM 261 NH1 ARG A 20 -4.854 -9.643 1.066 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.434 -8.056 0.468 1.00 0.00 N ATOM 0 H ARG A 20 -0.588 -4.551 4.021 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.304 -4.172 4.026 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.498 -6.505 4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.213 -6.678 4.949 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.307 -5.548 2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.780 -6.399 2.336 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.842 -8.399 2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.734 -8.138 3.610 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.113 -6.506 1.885 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.007 -9.888 1.579 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.334 -10.348 0.506 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.794 -7.103 0.520 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.920 -8.755 -0.094 1.00 0.00 H new ATOM 272 N ALA A 21 -2.091 -4.762 7.046 1.00 0.00 N ATOM 273 CA ALA A 21 -2.372 -4.649 8.467 1.00 0.00 C ATOM 274 C ALA A 21 -2.405 -3.171 8.860 1.00 0.00 C ATOM 275 O ALA A 21 -3.361 -2.713 9.484 1.00 0.00 O ATOM 276 CB ALA A 21 -1.328 -5.440 9.258 1.00 0.00 C ATOM 0 H ALA A 21 -1.148 -5.079 6.821 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.348 -5.074 8.700 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.538 -5.355 10.324 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.366 -6.489 8.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.335 -5.040 9.051 1.00 0.00 H new ATOM 282 N LEU A 22 -1.350 -2.466 8.479 1.00 0.00 N ATOM 283 CA LEU A 22 -1.246 -1.050 8.783 1.00 0.00 C ATOM 284 C LEU A 22 -2.565 -0.359 8.429 1.00 0.00 C ATOM 285 O LEU A 22 -2.919 0.654 9.030 1.00 0.00 O ATOM 286 CB LEU A 22 -0.026 -0.440 8.090 1.00 0.00 C ATOM 287 CG LEU A 22 1.332 -0.764 8.716 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.473 -0.171 7.885 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.387 -0.306 10.175 1.00 0.00 C ATOM 0 H LEU A 22 -0.559 -2.850 7.962 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.084 -0.901 9.850 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.016 -0.777 7.053 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.147 0.643 8.072 1.00 0.00 H new ATOM 0 HG LEU A 22 1.460 -1.846 8.714 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.428 -0.415 8.351 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.444 -0.587 6.878 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.361 0.912 7.834 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.363 -0.548 10.596 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.228 0.771 10.224 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.610 -0.814 10.745 1.00 0.00 H new ATOM 300 N VAL A 23 -3.253 -0.933 7.454 1.00 0.00 N ATOM 301 CA VAL A 23 -4.525 -0.385 7.013 1.00 0.00 C ATOM 302 C VAL A 23 -5.580 -0.616 8.096 1.00 0.00 C ATOM 303 O VAL A 23 -6.131 0.337 8.644 1.00 0.00 O ATOM 304 CB VAL A 23 -4.914 -0.989 5.662 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.367 -0.662 5.313 1.00 0.00 C ATOM 306 CG2 VAL A 23 -3.965 -0.517 4.557 1.00 0.00 C ATOM 0 H VAL A 23 -2.954 -1.772 6.957 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.445 0.692 6.863 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.824 -2.072 5.741 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.618 -1.103 4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.026 -1.069 6.080 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.494 0.419 5.262 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.263 -0.961 3.607 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.008 0.569 4.480 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.947 -0.823 4.797 1.00 0.00 H new ATOM 316 N ARG A 24 -5.828 -1.887 8.374 1.00 0.00 N ATOM 317 CA ARG A 24 -6.807 -2.257 9.382 1.00 0.00 C ATOM 318 C ARG A 24 -6.409 -1.682 10.743 1.00 0.00 C ATOM 319 O ARG A 24 -7.270 -1.330 11.548 1.00 0.00 O ATOM 320 CB ARG A 24 -6.935 -3.777 9.496 1.00 0.00 C ATOM 321 CG ARG A 24 -5.949 -4.334 10.525 1.00 0.00 C ATOM 322 CD ARG A 24 -5.778 -5.846 10.359 1.00 0.00 C ATOM 323 NE ARG A 24 -5.995 -6.526 11.655 1.00 0.00 N ATOM 324 CZ ARG A 24 -7.208 -6.715 12.217 1.00 0.00 C ATOM 325 NH1 ARG A 24 -8.326 -6.276 11.599 1.00 0.00 N ATOM 326 NH2 ARG A 24 -7.285 -7.335 13.380 1.00 0.00 N ATOM 0 H ARG A 24 -5.367 -2.675 7.918 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.769 -1.846 9.076 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.953 -4.039 9.783 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.750 -4.235 8.524 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.983 -3.841 10.413 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.305 -4.113 11.531 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.485 -6.221 9.619 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.778 -6.068 9.985 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.177 -6.874 12.155 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.258 -5.798 10.701 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.238 -6.423 12.031 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.436 -7.663 13.840 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.194 -7.486 13.818 1.00 0.00 H new ATOM 336 N GLN A 25 -5.104 -1.603 10.958 1.00 0.00 N ATOM 337 CA GLN A 25 -4.581 -1.077 12.207 1.00 0.00 C ATOM 338 C GLN A 25 -5.354 0.178 12.619 1.00 0.00 C ATOM 339 O GLN A 25 -6.065 0.172 13.623 1.00 0.00 O ATOM 340 CB GLN A 25 -3.083 -0.785 12.096 1.00 0.00 C ATOM 341 CG GLN A 25 -2.395 -0.931 13.453 1.00 0.00 C ATOM 342 CD GLN A 25 -1.313 -2.013 13.406 1.00 0.00 C ATOM 343 OE1 GLN A 25 -1.138 -2.710 12.420 1.00 0.00 O ATOM 344 NE2 GLN A 25 -0.599 -2.112 14.524 1.00 0.00 N ATOM 0 H GLN A 25 -4.393 -1.895 10.287 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.714 -1.834 12.980 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.628 -1.467 11.378 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.933 0.225 11.715 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.950 0.021 13.743 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.134 -1.183 14.214 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.798 -1.497 15.313 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.148 -2.803 14.593 1.00 0.00 H new ATOM 351 N PHE A 26 -5.190 1.224 11.823 1.00 0.00 N ATOM 352 CA PHE A 26 -5.864 2.483 12.092 1.00 0.00 C ATOM 353 C PHE A 26 -6.913 2.784 11.020 1.00 0.00 C ATOM 354 O PHE A 26 -8.055 3.111 11.339 1.00 0.00 O ATOM 355 CB PHE A 26 -4.795 3.577 12.063 1.00 0.00 C ATOM 356 CG PHE A 26 -3.507 3.209 12.803 1.00 0.00 C ATOM 357 CD1 PHE A 26 -2.531 2.511 12.164 1.00 0.00 C ATOM 358 CD2 PHE A 26 -3.339 3.580 14.101 1.00 0.00 C ATOM 359 CE1 PHE A 26 -1.336 2.169 12.850 1.00 0.00 C ATOM 360 CE2 PHE A 26 -2.144 3.239 14.787 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.168 2.541 14.148 1.00 0.00 C ATOM 0 H PHE A 26 -4.600 1.226 10.991 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.372 2.435 13.055 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.553 3.806 11.025 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.207 4.485 12.502 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.665 2.216 11.134 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.114 4.134 14.609 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.561 1.614 12.342 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.010 3.534 15.817 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.259 2.282 14.671 1.00 0.00 H new ATOM 370 N GLY A 27 -6.489 2.661 9.771 1.00 0.00 N ATOM 371 CA GLY A 27 -7.378 2.916 8.650 1.00 0.00 C ATOM 372 C GLY A 27 -6.607 3.482 7.456 1.00 0.00 C ATOM 373 O GLY A 27 -5.854 4.444 7.599 1.00 0.00 O ATOM 0 H GLY A 27 -5.541 2.388 9.510 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.877 1.992 8.360 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.156 3.618 8.951 1.00 0.00 H new ATOM 377 N GLN A 28 -6.822 2.862 6.306 1.00 0.00 N ATOM 378 CA GLN A 28 -6.157 3.292 5.088 1.00 0.00 C ATOM 379 C GLN A 28 -6.440 4.772 4.823 1.00 0.00 C ATOM 380 O GLN A 28 -5.690 5.432 4.105 1.00 0.00 O ATOM 381 CB GLN A 28 -6.582 2.431 3.897 1.00 0.00 C ATOM 382 CG GLN A 28 -8.079 2.122 3.951 1.00 0.00 C ATOM 383 CD GLN A 28 -8.645 1.901 2.547 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.184 1.063 1.789 1.00 0.00 O ATOM 385 NE2 GLN A 28 -9.667 2.695 2.244 1.00 0.00 N ATOM 0 H GLN A 28 -7.448 2.065 6.191 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.083 3.165 5.220 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.347 2.949 2.967 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.015 1.500 3.896 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.249 1.234 4.559 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.606 2.945 4.434 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.004 3.375 2.925 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.115 2.624 1.330 1.00 0.00 H new ATOM 392 N GLN A 29 -7.523 5.250 5.417 1.00 0.00 N ATOM 393 CA GLN A 29 -7.915 6.639 5.254 1.00 0.00 C ATOM 394 C GLN A 29 -6.701 7.556 5.426 1.00 0.00 C ATOM 395 O GLN A 29 -6.533 8.516 4.675 1.00 0.00 O ATOM 396 CB GLN A 29 -9.028 7.014 6.235 1.00 0.00 C ATOM 397 CG GLN A 29 -10.403 6.678 5.656 1.00 0.00 C ATOM 398 CD GLN A 29 -10.781 5.225 5.950 1.00 0.00 C ATOM 399 OE1 GLN A 29 -9.948 4.335 5.985 1.00 0.00 O ATOM 400 NE2 GLN A 29 -12.081 5.035 6.157 1.00 0.00 N ATOM 0 H GLN A 29 -8.142 4.700 6.012 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.306 6.770 4.245 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.885 6.481 7.175 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.975 8.079 6.462 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.153 7.346 6.080 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.399 6.846 4.579 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.725 5.825 6.113 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.434 4.100 6.360 1.00 0.00 H new ATOM 407 N ASP A 30 -5.888 7.228 6.419 1.00 0.00 N ATOM 408 CA ASP A 30 -4.695 8.010 6.699 1.00 0.00 C ATOM 409 C ASP A 30 -3.477 7.305 6.102 1.00 0.00 C ATOM 410 O ASP A 30 -2.712 6.662 6.820 1.00 0.00 O ATOM 411 CB ASP A 30 -4.470 8.150 8.206 1.00 0.00 C ATOM 412 CG ASP A 30 -3.529 9.285 8.616 1.00 0.00 C ATOM 413 OD1 ASP A 30 -2.909 9.940 7.765 1.00 0.00 O ATOM 414 OD2 ASP A 30 -3.445 9.491 9.886 1.00 0.00 O ATOM 0 H ASP A 30 -6.031 6.432 7.040 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.829 8.999 6.261 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.435 8.305 8.689 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.070 7.211 8.587 1.00 0.00 H new ATOM 419 N TRP A 31 -3.333 7.448 4.791 1.00 0.00 N ATOM 420 CA TRP A 31 -2.220 6.832 4.089 1.00 0.00 C ATOM 421 C TRP A 31 -0.939 7.556 4.507 1.00 0.00 C ATOM 422 O TRP A 31 0.048 6.919 4.872 1.00 0.00 O ATOM 423 CB TRP A 31 -2.450 6.848 2.577 1.00 0.00 C ATOM 424 CG TRP A 31 -3.564 5.911 2.107 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.839 6.217 1.834 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.450 4.492 1.864 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.553 5.105 1.434 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.680 4.022 1.454 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.342 3.635 1.988 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -4.921 2.682 1.133 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.600 2.297 1.664 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.833 1.809 1.249 1.00 0.00 C ATOM 0 H TRP A 31 -3.969 7.981 4.198 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.128 5.780 4.358 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.690 7.865 2.267 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.522 6.573 2.076 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.256 7.210 1.916 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.539 5.082 1.172 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.370 3.981 2.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.894 2.339 0.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.783 1.595 1.742 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.951 0.761 1.017 1.00 0.00 H new ATOM 442 N LYS A 32 -0.995 8.878 4.441 1.00 0.00 N ATOM 443 CA LYS A 32 0.148 9.696 4.807 1.00 0.00 C ATOM 444 C LYS A 32 0.833 9.088 6.032 1.00 0.00 C ATOM 445 O LYS A 32 2.056 8.955 6.063 1.00 0.00 O ATOM 446 CB LYS A 32 -0.274 11.153 5.000 1.00 0.00 C ATOM 447 CG LYS A 32 -0.502 11.841 3.652 1.00 0.00 C ATOM 448 CD LYS A 32 -1.843 12.579 3.632 1.00 0.00 C ATOM 449 CE LYS A 32 -1.751 13.858 2.797 1.00 0.00 C ATOM 450 NZ LYS A 32 -3.044 14.578 2.810 1.00 0.00 N ATOM 0 H LYS A 32 -1.815 9.403 4.139 1.00 0.00 H new ATOM 0 HA LYS A 32 0.882 9.705 4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.188 11.195 5.593 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.494 11.687 5.559 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.307 12.545 3.458 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.479 11.100 2.853 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.615 11.927 3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.142 12.826 4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.965 14.502 3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.475 13.611 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.965 15.444 2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.786 13.967 2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.291 14.830 3.788 1.00 0.00 H new ATOM 459 N PHE A 33 0.015 8.732 7.013 1.00 0.00 N ATOM 460 CA PHE A 33 0.526 8.141 8.237 1.00 0.00 C ATOM 461 C PHE A 33 1.089 6.742 7.977 1.00 0.00 C ATOM 462 O PHE A 33 2.143 6.386 8.499 1.00 0.00 O ATOM 463 CB PHE A 33 -0.651 8.033 9.207 1.00 0.00 C ATOM 464 CG PHE A 33 -0.356 7.195 10.454 1.00 0.00 C ATOM 465 CD1 PHE A 33 0.798 7.391 11.146 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.247 6.255 10.869 1.00 0.00 C ATOM 467 CE1 PHE A 33 1.073 6.613 12.303 1.00 0.00 C ATOM 468 CE2 PHE A 33 -0.973 5.478 12.025 1.00 0.00 C ATOM 469 CZ PHE A 33 0.181 5.673 12.717 1.00 0.00 C ATOM 0 H PHE A 33 -0.999 8.842 6.984 1.00 0.00 H new ATOM 0 HA PHE A 33 1.330 8.757 8.640 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.946 9.035 9.517 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.502 7.598 8.683 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.505 8.138 10.816 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.163 6.100 10.319 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.989 6.768 12.853 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.681 4.732 12.355 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.390 5.081 13.596 1.00 0.00 H new ATOM 478 N LEU A 34 0.359 5.986 7.170 1.00 0.00 N ATOM 479 CA LEU A 34 0.771 4.634 6.834 1.00 0.00 C ATOM 480 C LEU A 34 2.132 4.680 6.135 1.00 0.00 C ATOM 481 O LEU A 34 3.104 4.107 6.624 1.00 0.00 O ATOM 482 CB LEU A 34 -0.315 3.930 6.020 1.00 0.00 C ATOM 483 CG LEU A 34 -1.651 3.708 6.733 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.752 3.344 5.736 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.514 2.663 7.841 1.00 0.00 C ATOM 0 H LEU A 34 -0.516 6.285 6.739 1.00 0.00 H new ATOM 0 HA LEU A 34 0.896 4.037 7.738 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.500 4.513 5.118 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.069 2.961 5.701 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.944 4.645 7.207 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.690 3.192 6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.872 4.153 5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.480 2.428 5.212 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.477 2.524 8.332 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.187 1.717 7.410 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.780 3.002 8.572 1.00 0.00 H new ATOM 496 N ALA A 35 2.157 5.365 5.002 1.00 0.00 N ATOM 497 CA ALA A 35 3.381 5.493 4.231 1.00 0.00 C ATOM 498 C ALA A 35 4.530 5.873 5.166 1.00 0.00 C ATOM 499 O ALA A 35 5.589 5.247 5.140 1.00 0.00 O ATOM 500 CB ALA A 35 3.177 6.516 3.113 1.00 0.00 C ATOM 0 H ALA A 35 1.348 5.838 4.599 1.00 0.00 H new ATOM 0 HA ALA A 35 3.638 4.544 3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.096 6.611 2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.370 6.185 2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.919 7.482 3.547 1.00 0.00 H new ATOM 506 N SER A 36 4.283 6.895 5.971 1.00 0.00 N ATOM 507 CA SER A 36 5.284 7.367 6.913 1.00 0.00 C ATOM 508 C SER A 36 5.769 6.207 7.785 1.00 0.00 C ATOM 509 O SER A 36 6.909 6.206 8.246 1.00 0.00 O ATOM 510 CB SER A 36 4.730 8.493 7.788 1.00 0.00 C ATOM 511 OG SER A 36 4.803 9.758 7.138 1.00 0.00 O ATOM 0 H SER A 36 3.403 7.410 5.991 1.00 0.00 H new ATOM 0 HA SER A 36 6.126 7.765 6.347 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.693 8.276 8.044 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.288 8.533 8.724 1.00 0.00 H new ATOM 0 HG SER A 36 3.990 9.902 6.610 1.00 0.00 H new ATOM 516 N HIS A 37 4.879 5.246 7.984 1.00 0.00 N ATOM 517 CA HIS A 37 5.201 4.082 8.792 1.00 0.00 C ATOM 518 C HIS A 37 6.253 3.234 8.074 1.00 0.00 C ATOM 519 O HIS A 37 7.020 2.517 8.715 1.00 0.00 O ATOM 520 CB HIS A 37 3.936 3.292 9.136 1.00 0.00 C ATOM 521 CG HIS A 37 3.792 2.972 10.605 1.00 0.00 C ATOM 522 ND1 HIS A 37 4.678 2.155 11.285 1.00 0.00 N ATOM 523 CD2 HIS A 37 2.859 3.369 11.517 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.285 2.070 12.547 1.00 0.00 C ATOM 525 NE2 HIS A 37 3.157 2.824 12.689 1.00 0.00 N ATOM 0 H HIS A 37 3.934 5.250 7.599 1.00 0.00 H new ATOM 0 HA HIS A 37 5.629 4.402 9.742 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.065 3.861 8.812 1.00 0.00 H new ATOM 0 HB3 HIS A 37 3.937 2.360 8.570 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.019 4.018 11.318 1.00 0.00 H new ATOM 0 HE1 HIS A 37 4.772 1.503 13.327 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.630 2.948 13.553 1.00 0.00 H new ATOM 532 N PHE A 38 6.254 3.345 6.754 1.00 0.00 N ATOM 533 CA PHE A 38 7.200 2.597 5.943 1.00 0.00 C ATOM 534 C PHE A 38 8.489 3.394 5.728 1.00 0.00 C ATOM 535 O PHE A 38 8.518 4.604 5.943 1.00 0.00 O ATOM 536 CB PHE A 38 6.533 2.356 4.587 1.00 0.00 C ATOM 537 CG PHE A 38 5.610 1.136 4.555 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.123 -0.097 4.300 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.278 1.284 4.784 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.267 -1.230 4.271 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.421 0.152 4.755 1.00 0.00 C ATOM 542 CZ PHE A 38 3.934 -1.081 4.499 1.00 0.00 C ATOM 0 H PHE A 38 5.616 3.941 6.226 1.00 0.00 H new ATOM 0 HA PHE A 38 7.460 1.663 6.441 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.958 3.241 4.314 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.307 2.233 3.830 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.181 -0.215 4.120 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.871 2.263 4.988 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.674 -2.210 4.068 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.363 0.270 4.936 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.283 -1.942 4.477 1.00 0.00 H new ATOM 551 N PRO A 39 9.552 2.662 5.298 1.00 0.00 N ATOM 552 CA PRO A 39 10.840 3.287 5.052 1.00 0.00 C ATOM 553 C PRO A 39 10.821 4.090 3.750 1.00 0.00 C ATOM 554 O PRO A 39 10.503 5.279 3.755 1.00 0.00 O ATOM 555 CB PRO A 39 11.836 2.139 5.027 1.00 0.00 C ATOM 556 CG PRO A 39 11.014 0.880 4.795 1.00 0.00 C ATOM 557 CD PRO A 39 9.554 1.226 5.033 1.00 0.00 C ATOM 0 HA PRO A 39 11.108 4.013 5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.572 2.277 4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.387 2.079 5.966 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.158 0.512 3.779 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.333 0.086 5.470 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.943 0.983 4.164 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.147 0.667 5.876 1.00 0.00 H new ATOM 562 N ASN A 40 11.164 3.409 2.667 1.00 0.00 N ATOM 563 CA ASN A 40 11.191 4.045 1.361 1.00 0.00 C ATOM 564 C ASN A 40 9.840 3.840 0.671 1.00 0.00 C ATOM 565 O ASN A 40 9.728 3.041 -0.256 1.00 0.00 O ATOM 566 CB ASN A 40 12.273 3.431 0.471 1.00 0.00 C ATOM 567 CG ASN A 40 12.357 4.159 -0.872 1.00 0.00 C ATOM 568 OD1 ASN A 40 11.639 3.864 -1.813 1.00 0.00 O ATOM 569 ND2 ASN A 40 13.273 5.123 -0.908 1.00 0.00 N ATOM 0 H ASN A 40 11.426 2.423 2.667 1.00 0.00 H new ATOM 0 HA ASN A 40 11.402 5.104 1.507 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.237 3.482 0.977 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.056 2.376 0.304 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.408 5.667 -1.760 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.841 5.318 -0.083 1.00 0.00 H new ATOM 575 N ARG A 41 8.849 4.576 1.152 1.00 0.00 N ATOM 576 CA ARG A 41 7.511 4.485 0.594 1.00 0.00 C ATOM 577 C ARG A 41 6.805 5.840 0.682 1.00 0.00 C ATOM 578 O ARG A 41 7.355 6.795 1.229 1.00 0.00 O ATOM 579 CB ARG A 41 6.676 3.435 1.331 1.00 0.00 C ATOM 580 CG ARG A 41 7.367 2.069 1.306 1.00 0.00 C ATOM 581 CD ARG A 41 7.323 1.460 -0.097 1.00 0.00 C ATOM 582 NE ARG A 41 8.440 0.504 -0.268 1.00 0.00 N ATOM 583 CZ ARG A 41 8.987 0.183 -1.459 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.523 0.740 -2.598 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.981 -0.684 -1.495 1.00 0.00 N ATOM 0 H ARG A 41 8.946 5.238 1.922 1.00 0.00 H new ATOM 0 HA ARG A 41 7.608 4.189 -0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.519 3.749 2.363 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.692 3.357 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.403 2.175 1.628 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.880 1.398 2.014 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.371 0.952 -0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.390 2.248 -0.847 1.00 0.00 H new ATOM 0 HE ARG A 41 8.820 0.060 0.568 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.754 1.409 -2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.942 0.492 -3.494 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.325 -1.101 -0.630 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.405 -0.937 -2.388 1.00 0.00 H new ATOM 595 N THR A 42 5.600 5.880 0.135 1.00 0.00 N ATOM 596 CA THR A 42 4.814 7.103 0.144 1.00 0.00 C ATOM 597 C THR A 42 3.325 6.781 -0.001 1.00 0.00 C ATOM 598 O THR A 42 2.961 5.778 -0.613 1.00 0.00 O ATOM 599 CB THR A 42 5.349 8.017 -0.960 1.00 0.00 C ATOM 600 OG1 THR A 42 4.601 9.220 -0.805 1.00 0.00 O ATOM 601 CG2 THR A 42 4.978 7.523 -2.359 1.00 0.00 C ATOM 0 H THR A 42 5.148 5.086 -0.318 1.00 0.00 H new ATOM 0 HA THR A 42 4.910 7.628 1.095 1.00 0.00 H new ATOM 0 HB THR A 42 6.433 8.091 -0.878 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.884 9.871 -1.481 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.382 8.207 -3.105 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.394 6.528 -2.516 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.893 7.481 -2.454 1.00 0.00 H new ATOM 609 N ASP A 43 2.506 7.650 0.570 1.00 0.00 N ATOM 610 CA ASP A 43 1.065 7.473 0.513 1.00 0.00 C ATOM 611 C ASP A 43 0.673 6.983 -0.884 1.00 0.00 C ATOM 612 O ASP A 43 -0.103 6.038 -1.018 1.00 0.00 O ATOM 613 CB ASP A 43 0.335 8.791 0.774 1.00 0.00 C ATOM 614 CG ASP A 43 0.952 10.017 0.096 1.00 0.00 C ATOM 615 OD1 ASP A 43 1.992 10.531 0.533 1.00 0.00 O ATOM 616 OD2 ASP A 43 0.310 10.450 -0.935 1.00 0.00 O ATOM 0 H ASP A 43 2.813 8.481 1.076 1.00 0.00 H new ATOM 0 HA ASP A 43 0.783 6.750 1.278 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.697 8.690 0.439 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.305 8.966 1.849 1.00 0.00 H new ATOM 621 N GLN A 44 1.227 7.648 -1.886 1.00 0.00 N ATOM 622 CA GLN A 44 0.944 7.293 -3.266 1.00 0.00 C ATOM 623 C GLN A 44 1.243 5.811 -3.505 1.00 0.00 C ATOM 624 O GLN A 44 0.354 5.046 -3.876 1.00 0.00 O ATOM 625 CB GLN A 44 1.736 8.175 -4.233 1.00 0.00 C ATOM 626 CG GLN A 44 0.819 8.790 -5.292 1.00 0.00 C ATOM 627 CD GLN A 44 0.631 7.837 -6.474 1.00 0.00 C ATOM 628 OE1 GLN A 44 -0.032 6.817 -6.383 1.00 0.00 O ATOM 629 NE2 GLN A 44 1.251 8.225 -7.586 1.00 0.00 N ATOM 0 H GLN A 44 1.871 8.431 -1.770 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.116 7.465 -3.455 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.240 8.967 -3.679 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.512 7.583 -4.718 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.150 9.022 -4.849 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.242 9.731 -5.643 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.790 9.091 -7.594 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.187 7.656 -8.430 1.00 0.00 H new ATOM 636 N GLN A 45 2.499 5.451 -3.284 1.00 0.00 N ATOM 637 CA GLN A 45 2.927 4.076 -3.470 1.00 0.00 C ATOM 638 C GLN A 45 1.995 3.123 -2.717 1.00 0.00 C ATOM 639 O GLN A 45 1.556 2.113 -3.267 1.00 0.00 O ATOM 640 CB GLN A 45 4.379 3.887 -3.025 1.00 0.00 C ATOM 641 CG GLN A 45 5.345 4.535 -4.018 1.00 0.00 C ATOM 642 CD GLN A 45 6.756 4.621 -3.435 1.00 0.00 C ATOM 643 OE1 GLN A 45 7.231 3.725 -2.756 1.00 0.00 O ATOM 644 NE2 GLN A 45 7.399 5.746 -3.734 1.00 0.00 N ATOM 0 H GLN A 45 3.234 6.089 -2.978 1.00 0.00 H new ATOM 0 HA GLN A 45 2.874 3.841 -4.533 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.520 4.324 -2.037 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.601 2.823 -2.938 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.364 3.957 -4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.992 5.534 -4.274 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.944 6.456 -4.307 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.347 5.898 -3.390 1.00 0.00 H new ATOM 651 N CYS A 46 1.720 3.478 -1.470 1.00 0.00 N ATOM 652 CA CYS A 46 0.849 2.667 -0.637 1.00 0.00 C ATOM 653 C CYS A 46 -0.527 2.602 -1.301 1.00 0.00 C ATOM 654 O CYS A 46 -0.924 1.557 -1.815 1.00 0.00 O ATOM 655 CB CYS A 46 0.768 3.210 0.792 1.00 0.00 C ATOM 656 SG CYS A 46 2.295 2.791 1.708 1.00 0.00 S ATOM 0 H CYS A 46 2.085 4.316 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 46 1.257 1.660 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.631 4.291 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.099 2.789 1.301 1.00 0.00 H new ATOM 0 HG CYS A 46 2.952 1.875 1.060 1.00 0.00 H new ATOM 661 N GLN A 47 -1.219 3.733 -1.271 1.00 0.00 N ATOM 662 CA GLN A 47 -2.542 3.817 -1.864 1.00 0.00 C ATOM 663 C GLN A 47 -2.558 3.123 -3.227 1.00 0.00 C ATOM 664 O GLN A 47 -3.406 2.270 -3.483 1.00 0.00 O ATOM 665 CB GLN A 47 -2.997 5.273 -1.984 1.00 0.00 C ATOM 666 CG GLN A 47 -4.514 5.360 -2.173 1.00 0.00 C ATOM 667 CD GLN A 47 -5.140 6.308 -1.149 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.474 7.116 -0.524 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.456 6.166 -1.013 1.00 0.00 N ATOM 0 H GLN A 47 -0.887 4.598 -0.845 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.246 3.304 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.706 5.824 -1.089 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.494 5.747 -2.827 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.739 5.708 -3.181 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.954 4.368 -2.072 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.954 5.469 -1.567 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.967 6.754 -0.354 1.00 0.00 H new ATOM 676 N TYR A 48 -1.611 3.516 -4.066 1.00 0.00 N ATOM 677 CA TYR A 48 -1.506 2.943 -5.397 1.00 0.00 C ATOM 678 C TYR A 48 -1.321 1.426 -5.328 1.00 0.00 C ATOM 679 O TYR A 48 -2.172 0.671 -5.798 1.00 0.00 O ATOM 680 CB TYR A 48 -0.259 3.567 -6.028 1.00 0.00 C ATOM 681 CG TYR A 48 0.074 3.024 -7.419 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.734 1.819 -7.548 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.286 3.738 -8.543 1.00 0.00 C ATOM 684 CE1 TYR A 48 1.047 1.308 -8.858 1.00 0.00 C ATOM 685 CE2 TYR A 48 0.026 3.227 -9.852 1.00 0.00 C ATOM 686 CZ TYR A 48 0.678 2.037 -9.945 1.00 0.00 C ATOM 687 OH TYR A 48 0.973 1.553 -11.181 1.00 0.00 O ATOM 0 H TYR A 48 -0.910 4.224 -3.850 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.410 3.142 -5.972 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.399 4.646 -6.095 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.593 3.397 -5.369 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.016 1.260 -6.668 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.802 4.681 -8.441 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.563 0.367 -8.974 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.251 3.776 -10.740 1.00 0.00 H new ATOM 0 HH TYR A 48 0.649 2.178 -11.863 1.00 0.00 H new ATOM 696 N ARG A 49 -0.205 1.023 -4.737 1.00 0.00 N ATOM 697 CA ARG A 49 0.102 -0.390 -4.600 1.00 0.00 C ATOM 698 C ARG A 49 -1.091 -1.135 -3.997 1.00 0.00 C ATOM 699 O ARG A 49 -1.248 -2.337 -4.209 1.00 0.00 O ATOM 700 CB ARG A 49 1.329 -0.604 -3.714 1.00 0.00 C ATOM 701 CG ARG A 49 1.572 -2.094 -3.463 1.00 0.00 C ATOM 702 CD ARG A 49 2.116 -2.780 -4.718 1.00 0.00 C ATOM 703 NE ARG A 49 2.040 -4.250 -4.564 1.00 0.00 N ATOM 704 CZ ARG A 49 2.836 -5.121 -5.219 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.776 -4.677 -6.080 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.681 -6.415 -5.005 1.00 0.00 N ATOM 0 H ARG A 49 0.498 1.651 -4.348 1.00 0.00 H new ATOM 0 HA ARG A 49 0.315 -0.781 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.206 -0.164 -4.189 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.189 -0.090 -2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.278 -2.218 -2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.641 -2.572 -3.158 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.543 -2.467 -5.591 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.149 -2.477 -4.890 1.00 0.00 H new ATOM 0 HE ARG A 49 1.343 -4.628 -3.923 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.889 -3.676 -6.240 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.373 -5.343 -6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.968 -6.742 -4.353 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.274 -7.087 -5.492 1.00 0.00 H new ATOM 716 N TRP A 50 -1.900 -0.391 -3.256 1.00 0.00 N ATOM 717 CA TRP A 50 -3.073 -0.967 -2.620 1.00 0.00 C ATOM 718 C TRP A 50 -4.195 -1.019 -3.658 1.00 0.00 C ATOM 719 O TRP A 50 -4.683 -2.097 -3.998 1.00 0.00 O ATOM 720 CB TRP A 50 -3.455 -0.183 -1.364 1.00 0.00 C ATOM 721 CG TRP A 50 -4.881 -0.446 -0.877 1.00 0.00 C ATOM 722 CD1 TRP A 50 -6.031 -0.018 -1.417 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.266 -1.219 0.280 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.122 -0.457 -0.697 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.643 -1.211 0.368 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.476 -1.904 1.221 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.351 -1.870 1.380 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.198 -2.557 2.226 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.584 -2.558 2.329 1.00 0.00 C ATOM 0 H TRP A 50 -1.766 0.605 -3.082 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.869 -1.982 -2.278 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.757 -0.434 -0.565 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.341 0.882 -1.564 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.095 0.594 -2.305 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.101 -0.264 -0.907 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.397 -1.924 1.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.430 -1.849 1.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.639 -3.099 2.975 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.067 -3.087 3.137 1.00 0.00 H new ATOM 739 N LEU A 51 -4.574 0.159 -4.133 1.00 0.00 N ATOM 740 CA LEU A 51 -5.631 0.262 -5.125 1.00 0.00 C ATOM 741 C LEU A 51 -5.207 -0.482 -6.393 1.00 0.00 C ATOM 742 O LEU A 51 -6.009 -0.662 -7.308 1.00 0.00 O ATOM 743 CB LEU A 51 -6.000 1.727 -5.365 1.00 0.00 C ATOM 744 CG LEU A 51 -6.902 2.372 -4.311 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.091 3.865 -4.591 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.238 1.635 -4.207 1.00 0.00 C ATOM 0 H LEU A 51 -4.168 1.050 -3.849 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.542 -0.216 -4.764 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.079 2.307 -5.431 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.495 1.803 -6.333 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.411 2.285 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.736 4.300 -3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.122 4.364 -4.574 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.550 3.996 -5.571 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.860 2.114 -3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.748 1.668 -5.170 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.060 0.597 -3.926 1.00 0.00 H new ATOM 757 N ARG A 52 -3.947 -0.893 -6.407 1.00 0.00 N ATOM 758 CA ARG A 52 -3.407 -1.612 -7.549 1.00 0.00 C ATOM 759 C ARG A 52 -3.300 -3.105 -7.233 1.00 0.00 C ATOM 760 O ARG A 52 -3.710 -3.944 -8.033 1.00 0.00 O ATOM 761 CB ARG A 52 -2.026 -1.079 -7.933 1.00 0.00 C ATOM 762 CG ARG A 52 -2.137 0.270 -8.646 1.00 0.00 C ATOM 763 CD ARG A 52 -3.157 0.205 -9.785 1.00 0.00 C ATOM 764 NE ARG A 52 -2.786 1.161 -10.852 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.632 1.585 -11.816 1.00 0.00 C ATOM 766 NH1 ARG A 52 -4.905 1.139 -11.855 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.194 2.441 -12.720 1.00 0.00 N ATOM 0 H ARG A 52 -3.285 -0.742 -5.646 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.087 -1.462 -8.387 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.412 -0.972 -7.039 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.523 -1.796 -8.581 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.432 1.040 -7.932 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.163 0.558 -9.041 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.198 -0.806 -10.190 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.152 0.438 -9.407 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.832 1.522 -10.860 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.235 0.477 -11.153 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.537 1.464 -12.586 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.230 2.772 -12.684 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.820 2.771 -13.455 1.00 0.00 H new ATOM 777 N VAL A 53 -2.746 -3.392 -6.064 1.00 0.00 N ATOM 778 CA VAL A 53 -2.580 -4.769 -5.633 1.00 0.00 C ATOM 779 C VAL A 53 -3.548 -5.060 -4.483 1.00 0.00 C ATOM 780 O VAL A 53 -4.423 -5.915 -4.606 1.00 0.00 O ATOM 781 CB VAL A 53 -1.118 -5.029 -5.261 1.00 0.00 C ATOM 782 CG1 VAL A 53 -0.908 -6.488 -4.852 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.184 -4.642 -6.410 1.00 0.00 C ATOM 0 H VAL A 53 -2.406 -2.694 -5.402 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.823 -5.454 -6.445 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.873 -4.402 -4.404 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.139 -6.646 -4.593 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.534 -6.718 -3.990 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.179 -7.141 -5.682 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.849 -4.836 -6.121 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.430 -5.231 -7.293 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.304 -3.582 -6.636 1.00 0.00 H new ATOM 793 N LEU A 54 -3.358 -4.331 -3.394 1.00 0.00 N ATOM 794 CA LEU A 54 -4.204 -4.500 -2.224 1.00 0.00 C ATOM 795 C LEU A 54 -5.566 -3.853 -2.487 1.00 0.00 C ATOM 796 O LEU A 54 -5.909 -2.848 -1.868 1.00 0.00 O ATOM 797 CB LEU A 54 -3.501 -3.967 -0.973 1.00 0.00 C ATOM 798 CG LEU A 54 -1.979 -4.116 -0.945 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.408 -3.656 0.398 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.562 -5.548 -1.284 1.00 0.00 C ATOM 0 H LEU A 54 -2.631 -3.622 -3.296 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.385 -5.558 -2.034 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.745 -2.910 -0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.912 -4.479 -0.103 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.558 -3.468 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.324 -3.772 0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.660 -2.608 0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.833 -4.260 1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.475 -5.627 -1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.994 -6.235 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.920 -5.805 -2.281 1.00 0.00 H new ATOM 811 N SER A 55 -6.304 -4.457 -3.407 1.00 0.00 N ATOM 812 CA SER A 55 -7.620 -3.953 -3.759 1.00 0.00 C ATOM 813 C SER A 55 -8.660 -5.066 -3.626 1.00 0.00 C ATOM 814 O SER A 55 -8.328 -6.247 -3.725 1.00 0.00 O ATOM 815 CB SER A 55 -7.630 -3.384 -5.179 1.00 0.00 C ATOM 816 OG SER A 55 -7.088 -4.301 -6.125 1.00 0.00 O ATOM 0 H SER A 55 -6.015 -5.291 -3.919 1.00 0.00 H new ATOM 0 HA SER A 55 -7.872 -3.146 -3.071 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.652 -3.133 -5.462 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.056 -2.457 -5.202 1.00 0.00 H new ATOM 0 HG SER A 55 -7.114 -3.902 -7.020 1.00 0.00 H new ATOM 821 N GLY A 56 -9.899 -4.652 -3.403 1.00 0.00 N ATOM 822 CA GLY A 56 -10.990 -5.601 -3.256 1.00 0.00 C ATOM 823 C GLY A 56 -10.919 -6.312 -1.903 1.00 0.00 C ATOM 824 O GLY A 56 -10.210 -5.870 -1.002 1.00 0.00 O ATOM 0 H GLY A 56 -10.172 -3.673 -3.321 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.944 -5.081 -3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.948 -6.336 -4.060 1.00 0.00 H new ATOM 828 N PRO A 57 -11.683 -7.433 -1.803 1.00 0.00 N ATOM 829 CA PRO A 57 -11.715 -8.209 -0.576 1.00 0.00 C ATOM 830 C PRO A 57 -10.431 -9.029 -0.413 1.00 0.00 C ATOM 831 O PRO A 57 -9.621 -9.108 -1.335 1.00 0.00 O ATOM 832 CB PRO A 57 -12.959 -9.074 -0.687 1.00 0.00 C ATOM 833 CG PRO A 57 -13.324 -9.090 -2.163 1.00 0.00 C ATOM 834 CD PRO A 57 -12.536 -7.987 -2.850 1.00 0.00 C ATOM 0 HA PRO A 57 -11.760 -7.583 0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -12.768 -10.083 -0.321 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -13.773 -8.667 -0.088 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -13.089 -10.059 -2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -14.395 -8.932 -2.293 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -11.944 -8.379 -3.677 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -13.198 -7.227 -3.265 1.00 0.00 H new ATOM 839 N SER A 58 -10.288 -9.616 0.766 1.00 0.00 N ATOM 840 CA SER A 58 -9.118 -10.426 1.060 1.00 0.00 C ATOM 841 C SER A 58 -9.383 -11.885 0.686 1.00 0.00 C ATOM 842 O SER A 58 -10.377 -12.469 1.114 1.00 0.00 O ATOM 843 CB SER A 58 -8.733 -10.319 2.537 1.00 0.00 C ATOM 844 OG SER A 58 -9.711 -10.911 3.388 1.00 0.00 O ATOM 0 H SER A 58 -10.962 -9.547 1.528 1.00 0.00 H new ATOM 0 HA SER A 58 -8.285 -10.051 0.466 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.771 -10.806 2.697 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.608 -9.270 2.804 1.00 0.00 H new ATOM 0 HG SER A 58 -10.211 -11.590 2.889 1.00 0.00 H new ATOM 849 N SER A 59 -8.477 -12.432 -0.111 1.00 0.00 N ATOM 850 CA SER A 59 -8.601 -13.812 -0.549 1.00 0.00 C ATOM 851 C SER A 59 -9.882 -13.989 -1.366 1.00 0.00 C ATOM 852 O SER A 59 -10.938 -14.292 -0.813 1.00 0.00 O ATOM 853 CB SER A 59 -8.596 -14.770 0.643 1.00 0.00 C ATOM 854 OG SER A 59 -7.274 -15.151 1.016 1.00 0.00 O ATOM 0 H SER A 59 -7.654 -11.945 -0.465 1.00 0.00 H new ATOM 0 HA SER A 59 -7.742 -14.050 -1.176 1.00 0.00 H new ATOM 0 HB2 SER A 59 -9.090 -14.296 1.491 1.00 0.00 H new ATOM 0 HB3 SER A 59 -9.174 -15.660 0.395 1.00 0.00 H new ATOM 0 HG SER A 59 -7.313 -15.761 1.782 1.00 0.00 H new ATOM 859 N GLY A 60 -9.747 -13.792 -2.669 1.00 0.00 N ATOM 860 CA GLY A 60 -10.881 -13.926 -3.568 1.00 0.00 C ATOM 861 C GLY A 60 -11.707 -12.638 -3.604 1.00 0.00 C ATOM 862 O GLY A 60 -12.058 -12.152 -4.678 1.00 0.00 O ATOM 0 H GLY A 60 -8.869 -13.541 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -10.528 -14.164 -4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -11.509 -14.756 -3.246 1.00 0.00 H new TER 866 GLY A 60