USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 618 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 27 GLN : amide:sc= 0.845 K(o=1.9,f=-1.3) USER MOD Set 1.2: A 70 THR OG1 : rot -94:sc= 1.05 USER MOD Set 2.1: A 13 MET CE :methyl -168:sc= -0.603 (180deg=-0.973) USER MOD Set 2.2: A 60 THR OG1 : rot 16:sc= 0.583 USER MOD Set 3.1: A 47 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD Set 3.2: A 51 SER OG : rot 150:sc= 0 USER MOD Set 4.1: A 24 THR OG1 : rot -67:sc= 2.19 USER MOD Set 4.2: A 26 THR OG1 : rot -93:sc= -0.411! USER MOD Set 5.1: A 18 GLN : amide:sc= 0.0186 X(o=0.12,f=-0.17) USER MOD Set 5.2: A 30 TYR OH : rot 11:sc= 0.106 USER MOD Single : A 1 SER N :NH3+ -159:sc= 1.22 (180deg=1.04) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 GLN :FLIP amide:sc= -0.0661 F(o=-1.2,f=-0.066) USER MOD Single : A 5 THR OG1 : rot 130:sc= 0.692 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.293 F(o=-1.4!,f=-0.29) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0154 X(o=-0.015,f=-0.3) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0253 (180deg=-0.243) USER MOD Single : A 23 GLN : amide:sc= 0.983 K(o=0.98,f=-5.2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 120:sc=-0.00644 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -171:sc= 0.668 (180deg=0.259) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.0213 F(o=-1.2!,f=-0.021) USER MOD Single : A 52 SER OG : rot 77:sc= 0.544 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 TYR OH : rot 165:sc= -0.618 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 SER OG : rot 111:sc= 1.1 USER MOD Single : A 80 LYS NZ :NH3+ 155:sc= -2.42! (180deg=-3.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -9.148 -3.885 -6.977 1.00 2.75 N ATOM 2 CA SER A 1 -9.386 -5.325 -6.744 1.00 2.38 C ATOM 3 C SER A 1 -8.120 -6.123 -7.043 1.00 1.65 C ATOM 4 O SER A 1 -7.933 -7.228 -6.528 1.00 1.91 O ATOM 5 CB SER A 1 -10.548 -5.821 -7.613 1.00 2.96 C ATOM 6 OG SER A 1 -10.858 -7.181 -7.343 1.00 3.75 O ATOM 0 H1 SER A 1 -9.853 -3.327 -6.454 1.00 2.75 H new ATOM 0 H2 SER A 1 -8.194 -3.633 -6.648 1.00 2.75 H new ATOM 0 H3 SER A 1 -9.230 -3.680 -7.993 1.00 2.75 H new ATOM 0 HA SER A 1 -9.651 -5.471 -5.697 1.00 2.38 H new ATOM 0 HB2 SER A 1 -11.428 -5.204 -7.432 1.00 2.96 H new ATOM 0 HB3 SER A 1 -10.290 -5.708 -8.666 1.00 2.96 H new ATOM 0 HG SER A 1 -11.603 -7.466 -7.912 1.00 3.75 H new ATOM 14 N GLN A 2 -7.256 -5.570 -7.894 1.00 1.37 N ATOM 15 CA GLN A 2 -5.941 -6.147 -8.126 1.00 0.95 C ATOM 16 C GLN A 2 -5.076 -5.906 -6.894 1.00 0.75 C ATOM 17 O GLN A 2 -4.370 -4.902 -6.800 1.00 0.86 O ATOM 18 CB GLN A 2 -5.292 -5.528 -9.371 1.00 1.47 C ATOM 19 CG GLN A 2 -3.957 -6.153 -9.751 1.00 2.07 C ATOM 20 CD GLN A 2 -4.085 -7.591 -10.221 1.00 2.71 C ATOM 21 OE1 GLN A 2 -5.198 -7.911 -10.864 1.00 3.23 O flip ATOM 22 NE2 GLN A 2 -3.180 -8.404 -10.024 1.00 3.34 N flip ATOM 0 H GLN A 2 -7.447 -4.724 -8.431 1.00 1.37 H new ATOM 0 HA GLN A 2 -6.038 -7.219 -8.301 1.00 0.95 H new ATOM 0 HB2 GLN A 2 -5.979 -5.625 -10.212 1.00 1.47 H new ATOM 0 HB3 GLN A 2 -5.146 -4.462 -9.200 1.00 1.47 H new ATOM 0 HG2 GLN A 2 -3.496 -5.559 -10.540 1.00 2.07 H new ATOM 0 HG3 GLN A 2 -3.288 -6.116 -8.892 1.00 2.07 H new ATOM 0 HE21 GLN A 2 -2.338 -8.119 -9.524 1.00 3.34 H new ATOM 0 HE22 GLN A 2 -3.273 -9.362 -10.361 1.00 3.34 H new ATOM 31 N GLU A 3 -5.153 -6.827 -5.949 1.00 0.57 N ATOM 32 CA GLU A 3 -4.511 -6.658 -4.660 1.00 0.47 C ATOM 33 C GLU A 3 -3.359 -7.635 -4.512 1.00 0.42 C ATOM 34 O GLU A 3 -3.276 -8.633 -5.235 1.00 0.50 O ATOM 35 CB GLU A 3 -5.528 -6.862 -3.532 1.00 0.58 C ATOM 36 CG GLU A 3 -6.700 -5.895 -3.592 1.00 0.70 C ATOM 37 CD GLU A 3 -7.742 -6.167 -2.527 1.00 1.26 C ATOM 38 OE1 GLU A 3 -8.573 -7.081 -2.715 1.00 1.35 O ATOM 39 OE2 GLU A 3 -7.732 -5.473 -1.493 1.00 1.99 O ATOM 0 H GLU A 3 -5.659 -7.707 -6.054 1.00 0.57 H new ATOM 0 HA GLU A 3 -4.117 -5.644 -4.597 1.00 0.47 H new ATOM 0 HB2 GLU A 3 -5.907 -7.883 -3.575 1.00 0.58 H new ATOM 0 HB3 GLU A 3 -5.023 -6.750 -2.573 1.00 0.58 H new ATOM 0 HG2 GLU A 3 -6.330 -4.876 -3.480 1.00 0.70 H new ATOM 0 HG3 GLU A 3 -7.167 -5.958 -4.575 1.00 0.70 H new ATOM 46 N TRP A 4 -2.487 -7.358 -3.564 1.00 0.36 N ATOM 47 CA TRP A 4 -1.310 -8.178 -3.345 1.00 0.38 C ATOM 48 C TRP A 4 -1.140 -8.442 -1.860 1.00 0.34 C ATOM 49 O TRP A 4 -1.669 -7.705 -1.028 1.00 0.34 O ATOM 50 CB TRP A 4 -0.053 -7.487 -3.893 1.00 0.45 C ATOM 51 CG TRP A 4 -0.039 -7.337 -5.384 1.00 0.57 C ATOM 52 CD1 TRP A 4 0.352 -8.275 -6.299 1.00 1.00 C ATOM 53 CD2 TRP A 4 -0.423 -6.178 -6.136 1.00 0.51 C ATOM 54 NE1 TRP A 4 0.230 -7.772 -7.571 1.00 1.17 N ATOM 55 CE2 TRP A 4 -0.242 -6.488 -7.498 1.00 0.84 C ATOM 56 CE3 TRP A 4 -0.903 -4.911 -5.792 1.00 0.53 C ATOM 57 CZ2 TRP A 4 -0.524 -5.577 -8.513 1.00 0.89 C ATOM 58 CZ3 TRP A 4 -1.183 -4.007 -6.802 1.00 0.60 C ATOM 59 CH2 TRP A 4 -0.993 -4.344 -8.147 1.00 0.65 C ATOM 0 H TRP A 4 -2.571 -6.565 -2.928 1.00 0.36 H new ATOM 0 HA TRP A 4 -1.444 -9.122 -3.873 1.00 0.38 H new ATOM 0 HB2 TRP A 4 0.034 -6.500 -3.438 1.00 0.45 H new ATOM 0 HB3 TRP A 4 0.824 -8.057 -3.587 1.00 0.45 H new ATOM 0 HD1 TRP A 4 0.705 -9.266 -6.057 1.00 1.00 H new ATOM 0 HE1 TRP A 4 0.454 -8.273 -8.431 1.00 1.17 H new ATOM 0 HE3 TRP A 4 -1.053 -4.642 -4.757 1.00 0.53 H new ATOM 0 HZ2 TRP A 4 -0.378 -5.834 -9.552 1.00 0.89 H new ATOM 0 HZ3 TRP A 4 -1.554 -3.025 -6.548 1.00 0.60 H new ATOM 0 HH2 TRP A 4 -1.221 -3.616 -8.912 1.00 0.65 H new ATOM 70 N THR A 5 -0.411 -9.493 -1.533 1.00 0.37 N ATOM 71 CA THR A 5 -0.087 -9.780 -0.151 1.00 0.39 C ATOM 72 C THR A 5 1.336 -9.307 0.106 1.00 0.35 C ATOM 73 O THR A 5 2.301 -9.992 -0.228 1.00 0.44 O ATOM 74 CB THR A 5 -0.217 -11.284 0.154 1.00 0.55 C ATOM 75 OG1 THR A 5 -1.464 -11.774 -0.370 1.00 1.13 O ATOM 76 CG2 THR A 5 -0.157 -11.542 1.653 1.00 1.11 C ATOM 0 H THR A 5 -0.033 -10.160 -2.206 1.00 0.37 H new ATOM 0 HA THR A 5 -0.786 -9.259 0.503 1.00 0.39 H new ATOM 0 HB THR A 5 0.615 -11.806 -0.319 1.00 0.55 H new ATOM 0 HG1 THR A 5 -1.301 -12.580 -0.903 1.00 1.13 H new ATOM 0 HG21 THR A 5 -0.251 -12.611 1.842 1.00 1.11 H new ATOM 0 HG22 THR A 5 0.796 -11.186 2.046 1.00 1.11 H new ATOM 0 HG23 THR A 5 -0.973 -11.013 2.146 1.00 1.11 H new ATOM 84 N LEU A 6 1.457 -8.124 0.679 1.00 0.30 N ATOM 85 CA LEU A 6 2.740 -7.448 0.759 1.00 0.34 C ATOM 86 C LEU A 6 3.408 -7.668 2.105 1.00 0.42 C ATOM 87 O LEU A 6 2.804 -7.445 3.154 1.00 0.75 O ATOM 88 CB LEU A 6 2.551 -5.952 0.508 1.00 0.42 C ATOM 89 CG LEU A 6 1.927 -5.601 -0.844 1.00 0.47 C ATOM 90 CD1 LEU A 6 1.641 -4.114 -0.924 1.00 0.66 C ATOM 91 CD2 LEU A 6 2.844 -6.029 -1.978 1.00 0.53 C ATOM 0 H LEU A 6 0.681 -7.610 1.097 1.00 0.30 H new ATOM 0 HA LEU A 6 3.391 -7.871 -0.006 1.00 0.34 H new ATOM 0 HB2 LEU A 6 1.923 -5.542 1.299 1.00 0.42 H new ATOM 0 HB3 LEU A 6 3.521 -5.460 0.583 1.00 0.42 H new ATOM 0 HG LEU A 6 0.984 -6.139 -0.941 1.00 0.47 H new ATOM 0 HD11 LEU A 6 1.197 -3.880 -1.892 1.00 0.66 H new ATOM 0 HD12 LEU A 6 0.949 -3.833 -0.130 1.00 0.66 H new ATOM 0 HD13 LEU A 6 2.571 -3.558 -0.808 1.00 0.66 H new ATOM 0 HD21 LEU A 6 2.386 -5.772 -2.933 1.00 0.53 H new ATOM 0 HD22 LEU A 6 3.801 -5.516 -1.885 1.00 0.53 H new ATOM 0 HD23 LEU A 6 3.004 -7.106 -1.930 1.00 0.53 H new ATOM 103 N ASP A 7 4.649 -8.127 2.071 1.00 0.38 N ATOM 104 CA ASP A 7 5.449 -8.247 3.278 1.00 0.44 C ATOM 105 C ASP A 7 6.365 -7.038 3.379 1.00 0.39 C ATOM 106 O ASP A 7 7.423 -6.996 2.748 1.00 0.46 O ATOM 107 CB ASP A 7 6.278 -9.537 3.255 1.00 0.58 C ATOM 108 CG ASP A 7 6.912 -9.870 4.598 1.00 1.30 C ATOM 109 OD1 ASP A 7 6.934 -8.987 5.480 1.00 1.67 O ATOM 110 OD2 ASP A 7 7.405 -11.006 4.784 1.00 2.12 O ATOM 0 H ASP A 7 5.124 -8.423 1.218 1.00 0.38 H new ATOM 0 HA ASP A 7 4.790 -8.288 4.145 1.00 0.44 H new ATOM 0 HB2 ASP A 7 5.640 -10.365 2.947 1.00 0.58 H new ATOM 0 HB3 ASP A 7 7.063 -9.443 2.504 1.00 0.58 H new ATOM 115 N ILE A 8 5.947 -6.053 4.157 1.00 0.35 N ATOM 116 CA ILE A 8 6.693 -4.813 4.292 1.00 0.32 C ATOM 117 C ILE A 8 7.442 -4.780 5.618 1.00 0.30 C ATOM 118 O ILE A 8 6.849 -4.958 6.684 1.00 0.35 O ATOM 119 CB ILE A 8 5.759 -3.586 4.178 1.00 0.37 C ATOM 120 CG1 ILE A 8 5.111 -3.543 2.790 1.00 0.52 C ATOM 121 CG2 ILE A 8 6.519 -2.294 4.452 1.00 0.44 C ATOM 122 CD1 ILE A 8 6.104 -3.446 1.649 1.00 0.91 C ATOM 0 H ILE A 8 5.089 -6.089 4.708 1.00 0.35 H new ATOM 0 HA ILE A 8 7.417 -4.769 3.478 1.00 0.32 H new ATOM 0 HB ILE A 8 4.975 -3.681 4.930 1.00 0.37 H new ATOM 0 HG12 ILE A 8 4.505 -4.439 2.655 1.00 0.52 H new ATOM 0 HG13 ILE A 8 4.434 -2.690 2.743 1.00 0.52 H new ATOM 0 HG21 ILE A 8 5.839 -1.447 4.365 1.00 0.44 H new ATOM 0 HG22 ILE A 8 6.936 -2.323 5.459 1.00 0.44 H new ATOM 0 HG23 ILE A 8 7.327 -2.187 3.728 1.00 0.44 H new ATOM 0 HD11 ILE A 8 5.567 -3.420 0.701 1.00 0.91 H new ATOM 0 HD12 ILE A 8 6.694 -2.536 1.757 1.00 0.91 H new ATOM 0 HD13 ILE A 8 6.766 -4.312 1.668 1.00 0.91 H new ATOM 134 N PRO A 9 8.766 -4.582 5.552 1.00 0.26 N ATOM 135 CA PRO A 9 9.635 -4.545 6.732 1.00 0.26 C ATOM 136 C PRO A 9 9.286 -3.407 7.685 1.00 0.27 C ATOM 137 O PRO A 9 8.727 -2.388 7.280 1.00 0.32 O ATOM 138 CB PRO A 9 11.036 -4.326 6.146 1.00 0.29 C ATOM 139 CG PRO A 9 10.928 -4.724 4.715 1.00 0.35 C ATOM 140 CD PRO A 9 9.525 -4.387 4.307 1.00 0.29 C ATOM 0 HA PRO A 9 9.539 -5.455 7.324 1.00 0.26 H new ATOM 0 HB2 PRO A 9 11.345 -3.285 6.243 1.00 0.29 H new ATOM 0 HB3 PRO A 9 11.779 -4.929 6.667 1.00 0.29 H new ATOM 0 HG2 PRO A 9 11.654 -4.188 4.103 1.00 0.35 H new ATOM 0 HG3 PRO A 9 11.128 -5.788 4.588 1.00 0.35 H new ATOM 0 HD2 PRO A 9 9.445 -3.363 3.941 1.00 0.29 H new ATOM 0 HD3 PRO A 9 9.168 -5.039 3.510 1.00 0.29 H new ATOM 148 N ALA A 10 9.648 -3.584 8.948 1.00 0.30 N ATOM 149 CA ALA A 10 9.376 -2.589 9.977 1.00 0.33 C ATOM 150 C ALA A 10 10.670 -1.912 10.398 1.00 0.35 C ATOM 151 O ALA A 10 10.768 -1.320 11.473 1.00 0.43 O ATOM 152 CB ALA A 10 8.695 -3.234 11.172 1.00 0.41 C ATOM 0 H ALA A 10 10.135 -4.414 9.287 1.00 0.30 H new ATOM 0 HA ALA A 10 8.704 -1.834 9.570 1.00 0.33 H new ATOM 0 HB1 ALA A 10 8.499 -2.477 11.931 1.00 0.41 H new ATOM 0 HB2 ALA A 10 7.754 -3.683 10.856 1.00 0.41 H new ATOM 0 HB3 ALA A 10 9.343 -4.005 11.588 1.00 0.41 H new ATOM 158 N GLN A 11 11.663 -2.016 9.534 1.00 0.34 N ATOM 159 CA GLN A 11 12.961 -1.410 9.767 1.00 0.40 C ATOM 160 C GLN A 11 13.045 -0.093 9.010 1.00 0.35 C ATOM 161 O GLN A 11 12.009 0.500 8.697 1.00 0.37 O ATOM 162 CB GLN A 11 14.073 -2.377 9.334 1.00 0.53 C ATOM 163 CG GLN A 11 13.884 -2.946 7.935 1.00 0.96 C ATOM 164 CD GLN A 11 14.864 -4.062 7.616 1.00 0.90 C ATOM 165 OE1 GLN A 11 14.436 -5.007 6.793 1.00 1.61 O flip ATOM 166 NE2 GLN A 11 15.989 -4.082 8.113 1.00 0.90 N flip ATOM 0 H GLN A 11 11.593 -2.523 8.652 1.00 0.34 H new ATOM 0 HA GLN A 11 13.091 -1.205 10.830 1.00 0.40 H new ATOM 0 HB2 GLN A 11 15.030 -1.858 9.378 1.00 0.53 H new ATOM 0 HB3 GLN A 11 14.123 -3.200 10.047 1.00 0.53 H new ATOM 0 HG2 GLN A 11 12.866 -3.323 7.836 1.00 0.96 H new ATOM 0 HG3 GLN A 11 14.001 -2.146 7.204 1.00 0.96 H new ATOM 0 HE21 GLN A 11 16.282 -3.335 8.743 1.00 0.90 H new ATOM 0 HE22 GLN A 11 16.629 -4.846 7.895 1.00 0.90 H new ATOM 175 N SER A 12 14.259 0.372 8.728 1.00 0.38 N ATOM 176 CA SER A 12 14.451 1.609 7.982 1.00 0.40 C ATOM 177 C SER A 12 13.603 1.602 6.714 1.00 0.36 C ATOM 178 O SER A 12 13.573 0.610 5.978 1.00 0.34 O ATOM 179 CB SER A 12 15.931 1.786 7.626 1.00 0.50 C ATOM 180 OG SER A 12 16.141 2.974 6.878 1.00 1.30 O ATOM 0 H SER A 12 15.124 -0.091 9.006 1.00 0.38 H new ATOM 0 HA SER A 12 14.136 2.445 8.607 1.00 0.40 H new ATOM 0 HB2 SER A 12 16.526 1.818 8.539 1.00 0.50 H new ATOM 0 HB3 SER A 12 16.275 0.926 7.051 1.00 0.50 H new ATOM 0 HG SER A 12 17.094 3.063 6.666 1.00 1.30 H new ATOM 186 N MET A 13 12.893 2.711 6.489 1.00 0.42 N ATOM 187 CA MET A 13 12.015 2.865 5.330 1.00 0.46 C ATOM 188 C MET A 13 12.761 2.583 4.029 1.00 0.42 C ATOM 189 O MET A 13 12.151 2.252 3.013 1.00 0.45 O ATOM 190 CB MET A 13 11.416 4.275 5.303 1.00 0.61 C ATOM 191 CG MET A 13 10.341 4.460 4.241 1.00 0.68 C ATOM 192 SD MET A 13 9.623 6.114 4.244 1.00 1.29 S ATOM 193 CE MET A 13 8.911 6.177 5.882 1.00 1.00 C ATOM 0 H MET A 13 12.912 3.524 7.104 1.00 0.42 H new ATOM 0 HA MET A 13 11.208 2.137 5.420 1.00 0.46 H new ATOM 0 HB2 MET A 13 10.991 4.499 6.281 1.00 0.61 H new ATOM 0 HB3 MET A 13 12.214 4.997 5.130 1.00 0.61 H new ATOM 0 HG2 MET A 13 10.770 4.258 3.259 1.00 0.68 H new ATOM 0 HG3 MET A 13 9.551 3.727 4.401 1.00 0.68 H new ATOM 0 HE1 MET A 13 8.254 7.043 5.960 1.00 1.00 H new ATOM 0 HE2 MET A 13 8.337 5.268 6.065 1.00 1.00 H new ATOM 0 HE3 MET A 13 9.707 6.258 6.622 1.00 1.00 H new ATOM 203 N ASN A 14 14.086 2.720 4.081 1.00 0.41 N ATOM 204 CA ASN A 14 14.963 2.338 2.976 1.00 0.45 C ATOM 205 C ASN A 14 14.651 0.917 2.505 1.00 0.41 C ATOM 206 O ASN A 14 14.463 0.670 1.314 1.00 0.47 O ATOM 207 CB ASN A 14 16.426 2.433 3.433 1.00 0.52 C ATOM 208 CG ASN A 14 17.415 1.833 2.448 1.00 1.32 C ATOM 209 OD1 ASN A 14 17.223 1.881 1.235 1.00 2.26 O ATOM 210 ND2 ASN A 14 18.482 1.250 2.973 1.00 1.85 N ATOM 0 H ASN A 14 14.580 3.098 4.889 1.00 0.41 H new ATOM 0 HA ASN A 14 14.796 3.017 2.140 1.00 0.45 H new ATOM 0 HB2 ASN A 14 16.679 3.481 3.595 1.00 0.52 H new ATOM 0 HB3 ASN A 14 16.531 1.927 4.393 1.00 0.52 H new ATOM 0 HD21 ASN A 14 19.179 0.821 2.365 1.00 1.85 H new ATOM 0 HD22 ASN A 14 18.606 1.230 3.985 1.00 1.85 H new ATOM 217 N SER A 15 14.561 -0.010 3.448 1.00 0.36 N ATOM 218 CA SER A 15 14.309 -1.402 3.120 1.00 0.36 C ATOM 219 C SER A 15 12.842 -1.608 2.746 1.00 0.32 C ATOM 220 O SER A 15 12.520 -2.402 1.865 1.00 0.32 O ATOM 221 CB SER A 15 14.682 -2.286 4.313 1.00 0.38 C ATOM 222 OG SER A 15 16.002 -2.003 4.758 1.00 1.20 O ATOM 0 H SER A 15 14.659 0.179 4.446 1.00 0.36 H new ATOM 0 HA SER A 15 14.922 -1.680 2.262 1.00 0.36 H new ATOM 0 HB2 SER A 15 13.976 -2.122 5.127 1.00 0.38 H new ATOM 0 HB3 SER A 15 14.606 -3.336 4.031 1.00 0.38 H new ATOM 0 HG SER A 15 16.220 -2.577 5.522 1.00 1.20 H new ATOM 228 N ALA A 16 11.963 -0.879 3.423 1.00 0.31 N ATOM 229 CA ALA A 16 10.526 -0.993 3.201 1.00 0.32 C ATOM 230 C ALA A 16 10.123 -0.596 1.781 1.00 0.30 C ATOM 231 O ALA A 16 9.460 -1.365 1.087 1.00 0.29 O ATOM 232 CB ALA A 16 9.774 -0.147 4.210 1.00 0.38 C ATOM 0 H ALA A 16 12.223 -0.197 4.136 1.00 0.31 H new ATOM 0 HA ALA A 16 10.262 -2.042 3.331 1.00 0.32 H new ATOM 0 HB1 ALA A 16 8.702 -0.239 4.035 1.00 0.38 H new ATOM 0 HB2 ALA A 16 10.008 -0.489 5.218 1.00 0.38 H new ATOM 0 HB3 ALA A 16 10.070 0.896 4.103 1.00 0.38 H new ATOM 238 N LEU A 17 10.521 0.595 1.348 1.00 0.31 N ATOM 239 CA LEU A 17 10.125 1.097 0.035 1.00 0.33 C ATOM 240 C LEU A 17 10.698 0.227 -1.077 1.00 0.32 C ATOM 241 O LEU A 17 10.012 -0.083 -2.050 1.00 0.35 O ATOM 242 CB LEU A 17 10.569 2.550 -0.142 1.00 0.38 C ATOM 243 CG LEU A 17 9.890 3.547 0.800 1.00 0.46 C ATOM 244 CD1 LEU A 17 10.425 4.951 0.576 1.00 0.92 C ATOM 245 CD2 LEU A 17 8.383 3.523 0.610 1.00 0.73 C ATOM 0 H LEU A 17 11.115 1.229 1.883 1.00 0.31 H new ATOM 0 HA LEU A 17 9.038 1.056 -0.027 1.00 0.33 H new ATOM 0 HB2 LEU A 17 11.647 2.607 0.007 1.00 0.38 H new ATOM 0 HB3 LEU A 17 10.373 2.852 -1.171 1.00 0.38 H new ATOM 0 HG LEU A 17 10.116 3.251 1.824 1.00 0.46 H new ATOM 0 HD11 LEU A 17 9.928 5.643 1.256 1.00 0.92 H new ATOM 0 HD12 LEU A 17 11.499 4.966 0.764 1.00 0.92 H new ATOM 0 HD13 LEU A 17 10.233 5.254 -0.453 1.00 0.92 H new ATOM 0 HD21 LEU A 17 7.919 4.239 1.289 1.00 0.73 H new ATOM 0 HD22 LEU A 17 8.142 3.790 -0.419 1.00 0.73 H new ATOM 0 HD23 LEU A 17 8.005 2.523 0.824 1.00 0.73 H new ATOM 257 N GLN A 18 11.954 -0.175 -0.924 1.00 0.34 N ATOM 258 CA GLN A 18 12.588 -1.056 -1.895 1.00 0.39 C ATOM 259 C GLN A 18 11.898 -2.417 -1.926 1.00 0.33 C ATOM 260 O GLN A 18 11.798 -3.049 -2.978 1.00 0.34 O ATOM 261 CB GLN A 18 14.070 -1.222 -1.575 1.00 0.49 C ATOM 262 CG GLN A 18 14.870 0.064 -1.721 1.00 1.07 C ATOM 263 CD GLN A 18 14.872 0.601 -3.140 1.00 1.51 C ATOM 264 OE1 GLN A 18 14.017 1.402 -3.523 1.00 2.06 O ATOM 265 NE2 GLN A 18 15.834 0.158 -3.929 1.00 2.19 N ATOM 0 H GLN A 18 12.550 0.094 -0.141 1.00 0.34 H new ATOM 0 HA GLN A 18 12.491 -0.601 -2.881 1.00 0.39 H new ATOM 0 HB2 GLN A 18 14.174 -1.592 -0.555 1.00 0.49 H new ATOM 0 HB3 GLN A 18 14.493 -1.981 -2.234 1.00 0.49 H new ATOM 0 HG2 GLN A 18 14.458 0.820 -1.053 1.00 1.07 H new ATOM 0 HG3 GLN A 18 15.897 -0.115 -1.404 1.00 1.07 H new ATOM 0 HE21 GLN A 18 16.522 -0.505 -3.572 1.00 2.19 H new ATOM 0 HE22 GLN A 18 15.889 0.479 -4.896 1.00 2.19 H new ATOM 274 N ALA A 19 11.420 -2.865 -0.769 1.00 0.29 N ATOM 275 CA ALA A 19 10.664 -4.108 -0.686 1.00 0.28 C ATOM 276 C ALA A 19 9.331 -3.979 -1.404 1.00 0.26 C ATOM 277 O ALA A 19 8.932 -4.871 -2.153 1.00 0.28 O ATOM 278 CB ALA A 19 10.436 -4.505 0.764 1.00 0.31 C ATOM 0 H ALA A 19 11.543 -2.386 0.123 1.00 0.29 H new ATOM 0 HA ALA A 19 11.249 -4.887 -1.174 1.00 0.28 H new ATOM 0 HB1 ALA A 19 9.870 -5.436 0.802 1.00 0.31 H new ATOM 0 HB2 ALA A 19 11.397 -4.645 1.258 1.00 0.31 H new ATOM 0 HB3 ALA A 19 9.877 -3.719 1.273 1.00 0.31 H new ATOM 284 N LEU A 20 8.663 -2.853 -1.190 1.00 0.27 N ATOM 285 CA LEU A 20 7.349 -2.606 -1.764 1.00 0.32 C ATOM 286 C LEU A 20 7.431 -2.537 -3.286 1.00 0.33 C ATOM 287 O LEU A 20 6.571 -3.072 -3.995 1.00 0.36 O ATOM 288 CB LEU A 20 6.786 -1.297 -1.205 1.00 0.38 C ATOM 289 CG LEU A 20 5.420 -0.879 -1.746 1.00 0.58 C ATOM 290 CD1 LEU A 20 4.367 -1.923 -1.415 1.00 1.03 C ATOM 291 CD2 LEU A 20 5.025 0.472 -1.177 1.00 0.95 C ATOM 0 H LEU A 20 9.016 -2.088 -0.615 1.00 0.27 H new ATOM 0 HA LEU A 20 6.686 -3.429 -1.496 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.715 -1.387 -0.121 1.00 0.38 H new ATOM 0 HB3 LEU A 20 7.498 -0.499 -1.413 1.00 0.38 H new ATOM 0 HG LEU A 20 5.488 -0.798 -2.831 1.00 0.58 H new ATOM 0 HD11 LEU A 20 3.402 -1.605 -1.810 1.00 1.03 H new ATOM 0 HD12 LEU A 20 4.646 -2.876 -1.864 1.00 1.03 H new ATOM 0 HD13 LEU A 20 4.296 -2.038 -0.333 1.00 1.03 H new ATOM 0 HD21 LEU A 20 4.050 0.761 -1.569 1.00 0.95 H new ATOM 0 HD22 LEU A 20 4.975 0.408 -0.090 1.00 0.95 H new ATOM 0 HD23 LEU A 20 5.766 1.218 -1.463 1.00 0.95 H new ATOM 303 N ALA A 21 8.491 -1.896 -3.769 1.00 0.33 N ATOM 304 CA ALA A 21 8.686 -1.687 -5.196 1.00 0.39 C ATOM 305 C ALA A 21 8.820 -3.021 -5.914 1.00 0.38 C ATOM 306 O ALA A 21 8.104 -3.304 -6.871 1.00 0.44 O ATOM 307 CB ALA A 21 9.918 -0.829 -5.444 1.00 0.44 C ATOM 0 H ALA A 21 9.233 -1.510 -3.185 1.00 0.33 H new ATOM 0 HA ALA A 21 7.814 -1.165 -5.590 1.00 0.39 H new ATOM 0 HB1 ALA A 21 10.049 -0.682 -6.516 1.00 0.44 H new ATOM 0 HB2 ALA A 21 9.791 0.139 -4.958 1.00 0.44 H new ATOM 0 HB3 ALA A 21 10.797 -1.328 -5.036 1.00 0.44 H new ATOM 313 N LYS A 22 9.732 -3.845 -5.416 1.00 0.36 N ATOM 314 CA LYS A 22 10.037 -5.121 -6.041 1.00 0.42 C ATOM 315 C LYS A 22 8.837 -6.071 -6.005 1.00 0.37 C ATOM 316 O LYS A 22 8.668 -6.894 -6.905 1.00 0.47 O ATOM 317 CB LYS A 22 11.247 -5.768 -5.359 1.00 0.53 C ATOM 318 CG LYS A 22 11.755 -7.011 -6.074 1.00 1.22 C ATOM 319 CD LYS A 22 12.233 -6.692 -7.484 1.00 1.84 C ATOM 320 CE LYS A 22 13.556 -5.941 -7.483 1.00 2.65 C ATOM 321 NZ LYS A 22 14.678 -6.780 -6.979 1.00 3.41 N ATOM 0 H LYS A 22 10.276 -3.649 -4.575 1.00 0.36 H new ATOM 0 HA LYS A 22 10.275 -4.929 -7.087 1.00 0.42 H new ATOM 0 HB2 LYS A 22 12.054 -5.038 -5.300 1.00 0.53 H new ATOM 0 HB3 LYS A 22 10.979 -6.031 -4.336 1.00 0.53 H new ATOM 0 HG2 LYS A 22 12.573 -7.451 -5.503 1.00 1.22 H new ATOM 0 HG3 LYS A 22 10.960 -7.756 -6.119 1.00 1.22 H new ATOM 0 HD2 LYS A 22 12.343 -7.619 -8.047 1.00 1.84 H new ATOM 0 HD3 LYS A 22 11.478 -6.095 -7.996 1.00 1.84 H new ATOM 0 HE2 LYS A 22 13.782 -5.605 -8.495 1.00 2.65 H new ATOM 0 HE3 LYS A 22 13.465 -5.049 -6.864 1.00 2.65 H new ATOM 0 HZ1 LYS A 22 15.584 -6.343 -7.242 1.00 3.41 H new ATOM 0 HZ2 LYS A 22 14.618 -6.855 -5.943 1.00 3.41 H new ATOM 0 HZ3 LYS A 22 14.617 -7.730 -7.399 1.00 3.41 H new ATOM 335 N GLN A 23 7.998 -5.949 -4.982 1.00 0.33 N ATOM 336 CA GLN A 23 6.869 -6.863 -4.816 1.00 0.39 C ATOM 337 C GLN A 23 5.694 -6.495 -5.721 1.00 0.40 C ATOM 338 O GLN A 23 4.860 -7.343 -6.031 1.00 0.49 O ATOM 339 CB GLN A 23 6.407 -6.902 -3.356 1.00 0.52 C ATOM 340 CG GLN A 23 7.411 -7.552 -2.413 1.00 0.76 C ATOM 341 CD GLN A 23 6.946 -7.571 -0.968 1.00 0.78 C ATOM 342 OE1 GLN A 23 5.753 -7.657 -0.683 1.00 1.52 O ATOM 343 NE2 GLN A 23 7.891 -7.486 -0.042 1.00 1.29 N ATOM 0 H GLN A 23 8.075 -5.233 -4.260 1.00 0.33 H new ATOM 0 HA GLN A 23 7.220 -7.853 -5.107 1.00 0.39 H new ATOM 0 HB2 GLN A 23 6.212 -5.884 -3.019 1.00 0.52 H new ATOM 0 HB3 GLN A 23 5.463 -7.444 -3.297 1.00 0.52 H new ATOM 0 HG2 GLN A 23 7.599 -8.574 -2.741 1.00 0.76 H new ATOM 0 HG3 GLN A 23 8.359 -7.017 -2.476 1.00 0.76 H new ATOM 0 HE21 GLN A 23 8.870 -7.416 -0.318 1.00 1.29 H new ATOM 0 HE22 GLN A 23 7.639 -7.491 0.946 1.00 1.29 H new ATOM 352 N THR A 24 5.624 -5.244 -6.149 1.00 0.38 N ATOM 353 CA THR A 24 4.529 -4.805 -7.003 1.00 0.47 C ATOM 354 C THR A 24 5.031 -4.355 -8.374 1.00 0.48 C ATOM 355 O THR A 24 4.279 -3.777 -9.161 1.00 0.76 O ATOM 356 CB THR A 24 3.734 -3.659 -6.346 1.00 0.54 C ATOM 357 OG1 THR A 24 4.632 -2.648 -5.868 1.00 0.62 O ATOM 358 CG2 THR A 24 2.886 -4.176 -5.195 1.00 0.62 C ATOM 0 H THR A 24 6.305 -4.520 -5.922 1.00 0.38 H new ATOM 0 HA THR A 24 3.871 -5.663 -7.137 1.00 0.47 H new ATOM 0 HB THR A 24 3.072 -3.230 -7.099 1.00 0.54 H new ATOM 0 HG1 THR A 24 5.160 -3.005 -5.123 1.00 0.62 H new ATOM 0 HG21 THR A 24 2.335 -3.348 -4.748 1.00 0.62 H new ATOM 0 HG22 THR A 24 2.183 -4.921 -5.567 1.00 0.62 H new ATOM 0 HG23 THR A 24 3.531 -4.630 -4.443 1.00 0.62 H new ATOM 366 N ASP A 25 6.309 -4.634 -8.644 1.00 0.41 N ATOM 367 CA ASP A 25 6.960 -4.256 -9.907 1.00 0.49 C ATOM 368 C ASP A 25 6.862 -2.751 -10.143 1.00 0.49 C ATOM 369 O ASP A 25 6.724 -2.296 -11.282 1.00 0.72 O ATOM 370 CB ASP A 25 6.345 -4.991 -11.106 1.00 0.68 C ATOM 371 CG ASP A 25 6.352 -6.499 -10.964 1.00 1.29 C ATOM 372 OD1 ASP A 25 7.453 -7.082 -10.890 1.00 1.57 O ATOM 373 OD2 ASP A 25 5.260 -7.108 -10.918 1.00 2.11 O ATOM 0 H ASP A 25 6.923 -5.127 -7.996 1.00 0.41 H new ATOM 0 HA ASP A 25 8.007 -4.544 -9.818 1.00 0.49 H new ATOM 0 HB2 ASP A 25 5.318 -4.652 -11.241 1.00 0.68 H new ATOM 0 HB3 ASP A 25 6.892 -4.717 -12.008 1.00 0.68 H new ATOM 378 N THR A 26 6.943 -1.985 -9.071 1.00 0.34 N ATOM 379 CA THR A 26 6.765 -0.548 -9.146 1.00 0.40 C ATOM 380 C THR A 26 8.092 0.192 -9.005 1.00 0.38 C ATOM 381 O THR A 26 9.149 -0.421 -8.822 1.00 0.40 O ATOM 382 CB THR A 26 5.787 -0.061 -8.062 1.00 0.46 C ATOM 383 OG1 THR A 26 6.138 -0.635 -6.797 1.00 0.76 O ATOM 384 CG2 THR A 26 4.352 -0.430 -8.418 1.00 0.72 C ATOM 0 H THR A 26 7.132 -2.337 -8.133 1.00 0.34 H new ATOM 0 HA THR A 26 6.351 -0.328 -10.130 1.00 0.40 H new ATOM 0 HB THR A 26 5.856 1.025 -8.000 1.00 0.46 H new ATOM 0 HG1 THR A 26 5.627 -1.460 -6.659 1.00 0.76 H new ATOM 0 HG21 THR A 26 3.680 -0.075 -7.636 1.00 0.72 H new ATOM 0 HG22 THR A 26 4.082 0.034 -9.367 1.00 0.72 H new ATOM 0 HG23 THR A 26 4.266 -1.513 -8.506 1.00 0.72 H new ATOM 392 N GLN A 27 8.023 1.510 -9.106 1.00 0.41 N ATOM 393 CA GLN A 27 9.189 2.365 -8.990 1.00 0.44 C ATOM 394 C GLN A 27 8.973 3.389 -7.883 1.00 0.46 C ATOM 395 O GLN A 27 7.977 4.116 -7.889 1.00 0.47 O ATOM 396 CB GLN A 27 9.434 3.077 -10.320 1.00 0.50 C ATOM 397 CG GLN A 27 10.612 4.036 -10.302 1.00 1.05 C ATOM 398 CD GLN A 27 10.675 4.896 -11.547 1.00 1.67 C ATOM 399 OE1 GLN A 27 9.648 5.208 -12.155 1.00 2.39 O ATOM 400 NE2 GLN A 27 11.877 5.282 -11.937 1.00 2.31 N ATOM 0 H GLN A 27 7.153 2.016 -9.271 1.00 0.41 H new ATOM 0 HA GLN A 27 10.059 1.757 -8.742 1.00 0.44 H new ATOM 0 HB2 GLN A 27 9.600 2.329 -11.095 1.00 0.50 H new ATOM 0 HB3 GLN A 27 8.535 3.628 -10.596 1.00 0.50 H new ATOM 0 HG2 GLN A 27 10.541 4.678 -9.424 1.00 1.05 H new ATOM 0 HG3 GLN A 27 11.538 3.468 -10.208 1.00 1.05 H new ATOM 0 HE21 GLN A 27 12.701 5.001 -11.405 1.00 2.31 H new ATOM 0 HE22 GLN A 27 11.981 5.861 -12.770 1.00 2.31 H new ATOM 409 N LEU A 28 9.899 3.452 -6.938 1.00 0.51 N ATOM 410 CA LEU A 28 9.803 4.404 -5.841 1.00 0.55 C ATOM 411 C LEU A 28 10.797 5.541 -6.031 1.00 0.58 C ATOM 412 O LEU A 28 12.005 5.314 -6.116 1.00 0.71 O ATOM 413 CB LEU A 28 10.061 3.717 -4.494 1.00 0.69 C ATOM 414 CG LEU A 28 8.820 3.238 -3.732 1.00 0.78 C ATOM 415 CD1 LEU A 28 7.865 4.394 -3.475 1.00 1.51 C ATOM 416 CD2 LEU A 28 8.123 2.122 -4.485 1.00 1.30 C ATOM 0 H LEU A 28 10.726 2.855 -6.908 1.00 0.51 H new ATOM 0 HA LEU A 28 8.791 4.809 -5.841 1.00 0.55 H new ATOM 0 HB2 LEU A 28 10.711 2.859 -4.666 1.00 0.69 H new ATOM 0 HB3 LEU A 28 10.610 4.409 -3.855 1.00 0.69 H new ATOM 0 HG LEU A 28 9.145 2.845 -2.768 1.00 0.78 H new ATOM 0 HD11 LEU A 28 6.992 4.031 -2.933 1.00 1.51 H new ATOM 0 HD12 LEU A 28 8.369 5.157 -2.882 1.00 1.51 H new ATOM 0 HD13 LEU A 28 7.549 4.823 -4.426 1.00 1.51 H new ATOM 0 HD21 LEU A 28 7.245 1.798 -3.925 1.00 1.30 H new ATOM 0 HD22 LEU A 28 7.815 2.482 -5.466 1.00 1.30 H new ATOM 0 HD23 LEU A 28 8.807 1.282 -4.605 1.00 1.30 H new ATOM 428 N LEU A 29 10.283 6.759 -6.110 1.00 0.53 N ATOM 429 CA LEU A 29 11.116 7.943 -6.205 1.00 0.60 C ATOM 430 C LEU A 29 11.060 8.711 -4.893 1.00 0.63 C ATOM 431 O LEU A 29 10.024 9.280 -4.545 1.00 0.66 O ATOM 432 CB LEU A 29 10.649 8.835 -7.355 1.00 0.65 C ATOM 433 CG LEU A 29 10.711 8.202 -8.746 1.00 1.17 C ATOM 434 CD1 LEU A 29 10.247 9.193 -9.799 1.00 1.90 C ATOM 435 CD2 LEU A 29 12.124 7.719 -9.051 1.00 2.03 C ATOM 0 H LEU A 29 9.281 6.952 -6.110 1.00 0.53 H new ATOM 0 HA LEU A 29 12.144 7.638 -6.402 1.00 0.60 H new ATOM 0 HB2 LEU A 29 9.621 9.141 -7.160 1.00 0.65 H new ATOM 0 HB3 LEU A 29 11.256 9.740 -7.359 1.00 0.65 H new ATOM 0 HG LEU A 29 10.043 7.341 -8.764 1.00 1.17 H new ATOM 0 HD11 LEU A 29 10.297 8.728 -10.783 1.00 1.90 H new ATOM 0 HD12 LEU A 29 9.220 9.491 -9.590 1.00 1.90 H new ATOM 0 HD13 LEU A 29 10.891 10.072 -9.780 1.00 1.90 H new ATOM 0 HD21 LEU A 29 12.149 7.272 -10.045 1.00 2.03 H new ATOM 0 HD22 LEU A 29 12.813 8.563 -9.016 1.00 2.03 H new ATOM 0 HD23 LEU A 29 12.422 6.976 -8.311 1.00 2.03 H new ATOM 447 N TYR A 30 12.164 8.708 -4.164 1.00 0.65 N ATOM 448 CA TYR A 30 12.221 9.343 -2.857 1.00 0.72 C ATOM 449 C TYR A 30 13.654 9.708 -2.510 1.00 0.77 C ATOM 450 O TYR A 30 14.598 9.214 -3.128 1.00 0.82 O ATOM 451 CB TYR A 30 11.649 8.406 -1.786 1.00 0.72 C ATOM 452 CG TYR A 30 12.418 7.107 -1.634 1.00 0.69 C ATOM 453 CD1 TYR A 30 12.132 6.007 -2.436 1.00 0.65 C ATOM 454 CD2 TYR A 30 13.425 6.979 -0.684 1.00 0.80 C ATOM 455 CE1 TYR A 30 12.831 4.821 -2.298 1.00 0.71 C ATOM 456 CE2 TYR A 30 14.128 5.799 -0.542 1.00 0.88 C ATOM 457 CZ TYR A 30 13.826 4.722 -1.349 1.00 0.83 C ATOM 458 OH TYR A 30 14.526 3.545 -1.207 1.00 0.96 O ATOM 0 H TYR A 30 13.037 8.270 -4.457 1.00 0.65 H new ATOM 0 HA TYR A 30 11.622 10.253 -2.889 1.00 0.72 H new ATOM 0 HB2 TYR A 30 11.641 8.926 -0.828 1.00 0.72 H new ATOM 0 HB3 TYR A 30 10.612 8.177 -2.033 1.00 0.72 H new ATOM 0 HD1 TYR A 30 11.351 6.080 -3.179 1.00 0.65 H new ATOM 0 HD2 TYR A 30 13.662 7.817 -0.046 1.00 0.80 H new ATOM 0 HE1 TYR A 30 12.598 3.977 -2.931 1.00 0.71 H new ATOM 0 HE2 TYR A 30 14.911 5.720 0.198 1.00 0.88 H new ATOM 0 HH TYR A 30 14.320 2.949 -1.957 1.00 0.96 H new ATOM 468 N SER A 31 13.810 10.578 -1.530 1.00 0.85 N ATOM 469 CA SER A 31 15.120 10.944 -1.038 1.00 0.97 C ATOM 470 C SER A 31 15.211 10.618 0.451 1.00 0.88 C ATOM 471 O SER A 31 14.247 10.791 1.195 1.00 0.85 O ATOM 472 CB SER A 31 15.353 12.433 -1.284 1.00 1.20 C ATOM 473 OG SER A 31 15.062 12.769 -2.633 1.00 1.78 O ATOM 0 H SER A 31 13.037 11.047 -1.057 1.00 0.85 H new ATOM 0 HA SER A 31 15.890 10.379 -1.564 1.00 0.97 H new ATOM 0 HB2 SER A 31 14.725 13.020 -0.614 1.00 1.20 H new ATOM 0 HB3 SER A 31 16.388 12.687 -1.056 1.00 1.20 H new ATOM 0 HG SER A 31 15.215 13.727 -2.772 1.00 1.78 H new ATOM 479 N PRO A 32 16.375 10.117 0.898 1.00 0.96 N ATOM 480 CA PRO A 32 16.587 9.710 2.296 1.00 0.99 C ATOM 481 C PRO A 32 16.379 10.860 3.276 1.00 1.01 C ATOM 482 O PRO A 32 16.100 10.646 4.456 1.00 1.05 O ATOM 483 CB PRO A 32 18.046 9.244 2.321 1.00 1.23 C ATOM 484 CG PRO A 32 18.378 8.935 0.903 1.00 1.37 C ATOM 485 CD PRO A 32 17.574 9.896 0.075 1.00 1.12 C ATOM 0 HA PRO A 32 15.877 8.942 2.604 1.00 0.99 H new ATOM 0 HB2 PRO A 32 18.701 10.019 2.719 1.00 1.23 H new ATOM 0 HB3 PRO A 32 18.169 8.366 2.955 1.00 1.23 H new ATOM 0 HG2 PRO A 32 19.445 9.056 0.716 1.00 1.37 H new ATOM 0 HG3 PRO A 32 18.126 7.903 0.659 1.00 1.37 H new ATOM 0 HD2 PRO A 32 18.116 10.824 -0.106 1.00 1.12 H new ATOM 0 HD3 PRO A 32 17.323 9.478 -0.900 1.00 1.12 H new ATOM 493 N GLU A 33 16.502 12.080 2.774 1.00 1.09 N ATOM 494 CA GLU A 33 16.297 13.271 3.582 1.00 1.26 C ATOM 495 C GLU A 33 14.813 13.500 3.875 1.00 1.23 C ATOM 496 O GLU A 33 14.461 14.289 4.756 1.00 1.39 O ATOM 497 CB GLU A 33 16.893 14.489 2.880 1.00 1.48 C ATOM 498 CG GLU A 33 16.375 14.690 1.467 1.00 1.99 C ATOM 499 CD GLU A 33 16.957 15.920 0.816 1.00 2.43 C ATOM 500 OE1 GLU A 33 16.364 17.006 0.963 1.00 2.96 O ATOM 501 OE2 GLU A 33 18.016 15.808 0.162 1.00 2.83 O ATOM 0 H GLU A 33 16.745 12.271 1.802 1.00 1.09 H new ATOM 0 HA GLU A 33 16.804 13.123 4.535 1.00 1.26 H new ATOM 0 HB2 GLU A 33 16.674 15.380 3.468 1.00 1.48 H new ATOM 0 HB3 GLU A 33 17.978 14.386 2.849 1.00 1.48 H new ATOM 0 HG2 GLU A 33 16.617 13.814 0.865 1.00 1.99 H new ATOM 0 HG3 GLU A 33 15.288 14.772 1.489 1.00 1.99 H new ATOM 508 N ASP A 34 13.943 12.808 3.141 1.00 1.12 N ATOM 509 CA ASP A 34 12.501 12.953 3.325 1.00 1.23 C ATOM 510 C ASP A 34 12.006 11.923 4.326 1.00 1.17 C ATOM 511 O ASP A 34 10.914 12.050 4.883 1.00 1.38 O ATOM 512 CB ASP A 34 11.732 12.765 2.007 1.00 1.33 C ATOM 513 CG ASP A 34 12.213 13.659 0.882 1.00 1.71 C ATOM 514 OD1 ASP A 34 12.155 14.897 1.023 1.00 2.14 O ATOM 515 OD2 ASP A 34 12.645 13.122 -0.159 1.00 2.22 O ATOM 0 H ASP A 34 14.211 12.143 2.415 1.00 1.12 H new ATOM 0 HA ASP A 34 12.320 13.964 3.690 1.00 1.23 H new ATOM 0 HB2 ASP A 34 11.818 11.725 1.693 1.00 1.33 H new ATOM 0 HB3 ASP A 34 10.674 12.958 2.184 1.00 1.33 H new ATOM 520 N ILE A 35 12.832 10.914 4.572 1.00 0.97 N ATOM 521 CA ILE A 35 12.429 9.785 5.401 1.00 0.97 C ATOM 522 C ILE A 35 13.119 9.837 6.759 1.00 1.02 C ATOM 523 O ILE A 35 12.772 9.087 7.663 1.00 1.09 O ATOM 524 CB ILE A 35 12.724 8.429 4.717 1.00 0.88 C ATOM 525 CG1 ILE A 35 14.232 8.176 4.632 1.00 0.78 C ATOM 526 CG2 ILE A 35 12.101 8.394 3.327 1.00 0.95 C ATOM 527 CD1 ILE A 35 14.592 6.822 4.058 1.00 0.82 C ATOM 0 H ILE A 35 13.784 10.854 4.210 1.00 0.97 H new ATOM 0 HA ILE A 35 11.351 9.864 5.541 1.00 0.97 H new ATOM 0 HB ILE A 35 12.281 7.637 5.322 1.00 0.88 H new ATOM 0 HG12 ILE A 35 14.688 8.953 4.019 1.00 0.78 H new ATOM 0 HG13 ILE A 35 14.663 8.264 5.629 1.00 0.78 H new ATOM 0 HG21 ILE A 35 12.316 7.435 2.856 1.00 0.95 H new ATOM 0 HG22 ILE A 35 11.022 8.525 3.409 1.00 0.95 H new ATOM 0 HG23 ILE A 35 12.519 9.197 2.721 1.00 0.95 H new ATOM 0 HD11 ILE A 35 15.676 6.716 4.029 1.00 0.82 H new ATOM 0 HD12 ILE A 35 14.167 6.037 4.683 1.00 0.82 H new ATOM 0 HD13 ILE A 35 14.192 6.737 3.048 1.00 0.82 H new ATOM 539 N GLY A 36 14.118 10.710 6.879 1.00 1.08 N ATOM 540 CA GLY A 36 14.771 10.952 8.160 1.00 1.25 C ATOM 541 C GLY A 36 15.547 9.758 8.692 1.00 1.17 C ATOM 542 O GLY A 36 16.060 9.795 9.811 1.00 1.40 O ATOM 0 H GLY A 36 14.491 11.260 6.105 1.00 1.08 H new ATOM 0 HA2 GLY A 36 15.451 11.797 8.056 1.00 1.25 H new ATOM 0 HA3 GLY A 36 14.017 11.238 8.893 1.00 1.25 H new ATOM 546 N GLY A 37 15.636 8.703 7.891 1.00 0.97 N ATOM 547 CA GLY A 37 16.323 7.500 8.317 1.00 0.96 C ATOM 548 C GLY A 37 15.611 6.799 9.460 1.00 0.88 C ATOM 549 O GLY A 37 16.254 6.236 10.350 1.00 1.05 O ATOM 0 H GLY A 37 15.243 8.660 6.951 1.00 0.97 H new ATOM 0 HA2 GLY A 37 16.409 6.816 7.473 1.00 0.96 H new ATOM 0 HA3 GLY A 37 17.337 7.754 8.626 1.00 0.96 H new ATOM 553 N LEU A 38 14.285 6.834 9.439 1.00 0.77 N ATOM 554 CA LEU A 38 13.492 6.201 10.484 1.00 0.83 C ATOM 555 C LEU A 38 12.902 4.886 9.991 1.00 0.66 C ATOM 556 O LEU A 38 12.967 4.566 8.800 1.00 0.67 O ATOM 557 CB LEU A 38 12.385 7.147 10.989 1.00 1.06 C ATOM 558 CG LEU A 38 11.520 7.842 9.926 1.00 1.05 C ATOM 559 CD1 LEU A 38 10.569 6.869 9.244 1.00 1.72 C ATOM 560 CD2 LEU A 38 10.737 8.986 10.551 1.00 1.20 C ATOM 0 H LEU A 38 13.737 7.293 8.711 1.00 0.77 H new ATOM 0 HA LEU A 38 14.152 5.983 11.323 1.00 0.83 H new ATOM 0 HB2 LEU A 38 11.725 6.577 11.643 1.00 1.06 H new ATOM 0 HB3 LEU A 38 12.852 7.918 11.602 1.00 1.06 H new ATOM 0 HG LEU A 38 12.192 8.237 9.164 1.00 1.05 H new ATOM 0 HD11 LEU A 38 9.976 7.401 8.500 1.00 1.72 H new ATOM 0 HD12 LEU A 38 11.143 6.081 8.755 1.00 1.72 H new ATOM 0 HD13 LEU A 38 9.906 6.427 9.988 1.00 1.72 H new ATOM 0 HD21 LEU A 38 10.128 9.470 9.787 1.00 1.20 H new ATOM 0 HD22 LEU A 38 10.091 8.597 11.338 1.00 1.20 H new ATOM 0 HD23 LEU A 38 11.430 9.712 10.976 1.00 1.20 H new ATOM 572 N ARG A 39 12.333 4.128 10.913 1.00 0.68 N ATOM 573 CA ARG A 39 11.734 2.848 10.588 1.00 0.59 C ATOM 574 C ARG A 39 10.250 3.007 10.318 1.00 0.52 C ATOM 575 O ARG A 39 9.556 3.770 10.997 1.00 0.62 O ATOM 576 CB ARG A 39 11.976 1.842 11.712 1.00 0.66 C ATOM 577 CG ARG A 39 11.482 2.293 13.073 1.00 0.76 C ATOM 578 CD ARG A 39 12.106 1.453 14.176 1.00 1.12 C ATOM 579 NE ARG A 39 13.569 1.497 14.109 1.00 2.00 N ATOM 580 CZ ARG A 39 14.379 0.600 14.666 1.00 2.70 C ATOM 581 NH1 ARG A 39 13.887 -0.397 15.395 1.00 2.71 N ATOM 582 NH2 ARG A 39 15.692 0.706 14.496 1.00 3.77 N ATOM 0 H ARG A 39 12.274 4.381 11.899 1.00 0.68 H new ATOM 0 HA ARG A 39 12.205 2.467 9.682 1.00 0.59 H new ATOM 0 HB2 ARG A 39 11.487 0.903 11.454 1.00 0.66 H new ATOM 0 HB3 ARG A 39 13.045 1.637 11.776 1.00 0.66 H new ATOM 0 HG2 ARG A 39 11.729 3.344 13.225 1.00 0.76 H new ATOM 0 HG3 ARG A 39 10.396 2.211 13.117 1.00 0.76 H new ATOM 0 HD2 ARG A 39 11.772 1.817 15.148 1.00 1.12 H new ATOM 0 HD3 ARG A 39 11.766 0.421 14.088 1.00 1.12 H new ATOM 0 HE ARG A 39 13.997 2.270 13.599 1.00 2.00 H new ATOM 0 HH11 ARG A 39 12.880 -0.480 15.532 1.00 2.71 H new ATOM 0 HH12 ARG A 39 14.517 -1.079 15.817 1.00 2.71 H new ATOM 0 HH21 ARG A 39 16.074 1.472 13.941 1.00 3.77 H new ATOM 0 HH22 ARG A 39 16.318 0.022 14.920 1.00 3.77 H new ATOM 596 N SER A 40 9.784 2.301 9.308 1.00 0.45 N ATOM 597 CA SER A 40 8.396 2.366 8.901 1.00 0.50 C ATOM 598 C SER A 40 7.554 1.356 9.672 1.00 0.49 C ATOM 599 O SER A 40 8.083 0.467 10.339 1.00 0.48 O ATOM 600 CB SER A 40 8.302 2.105 7.399 1.00 0.56 C ATOM 601 OG SER A 40 9.121 1.009 7.026 1.00 0.50 O ATOM 0 H SER A 40 10.355 1.668 8.748 1.00 0.45 H new ATOM 0 HA SER A 40 8.006 3.359 9.123 1.00 0.50 H new ATOM 0 HB2 SER A 40 7.267 1.901 7.125 1.00 0.56 H new ATOM 0 HB3 SER A 40 8.607 2.996 6.851 1.00 0.56 H new ATOM 0 HG SER A 40 8.566 0.307 6.627 1.00 0.50 H new ATOM 607 N SER A 41 6.244 1.491 9.559 1.00 0.59 N ATOM 608 CA SER A 41 5.324 0.599 10.235 1.00 0.68 C ATOM 609 C SER A 41 5.071 -0.627 9.369 1.00 0.65 C ATOM 610 O SER A 41 4.774 -0.502 8.179 1.00 0.66 O ATOM 611 CB SER A 41 4.013 1.331 10.520 1.00 0.85 C ATOM 612 OG SER A 41 4.259 2.592 11.121 1.00 1.54 O ATOM 0 H SER A 41 5.793 2.216 9.001 1.00 0.59 H new ATOM 0 HA SER A 41 5.758 0.277 11.182 1.00 0.68 H new ATOM 0 HB2 SER A 41 3.459 1.468 9.591 1.00 0.85 H new ATOM 0 HB3 SER A 41 3.389 0.726 11.177 1.00 0.85 H new ATOM 0 HG SER A 41 3.407 3.044 11.293 1.00 1.54 H new ATOM 618 N ALA A 42 5.222 -1.801 9.971 1.00 0.69 N ATOM 619 CA ALA A 42 5.060 -3.069 9.268 1.00 0.72 C ATOM 620 C ALA A 42 3.681 -3.173 8.629 1.00 0.63 C ATOM 621 O ALA A 42 2.686 -3.424 9.311 1.00 0.66 O ATOM 622 CB ALA A 42 5.290 -4.236 10.219 1.00 0.84 C ATOM 0 H ALA A 42 5.460 -1.901 10.958 1.00 0.69 H new ATOM 0 HA ALA A 42 5.804 -3.109 8.473 1.00 0.72 H new ATOM 0 HB1 ALA A 42 5.166 -5.175 9.680 1.00 0.84 H new ATOM 0 HB2 ALA A 42 6.300 -4.181 10.624 1.00 0.84 H new ATOM 0 HB3 ALA A 42 4.569 -4.188 11.035 1.00 0.84 H new ATOM 628 N LEU A 43 3.630 -2.976 7.323 1.00 0.59 N ATOM 629 CA LEU A 43 2.380 -3.048 6.593 1.00 0.54 C ATOM 630 C LEU A 43 2.327 -4.359 5.821 1.00 0.45 C ATOM 631 O LEU A 43 2.679 -4.422 4.647 1.00 0.51 O ATOM 632 CB LEU A 43 2.255 -1.847 5.640 1.00 0.65 C ATOM 633 CG LEU A 43 0.826 -1.376 5.325 1.00 0.83 C ATOM 634 CD1 LEU A 43 0.030 -2.450 4.594 1.00 1.42 C ATOM 635 CD2 LEU A 43 0.116 -0.964 6.604 1.00 1.42 C ATOM 0 H LEU A 43 4.444 -2.764 6.746 1.00 0.59 H new ATOM 0 HA LEU A 43 1.544 -3.014 7.291 1.00 0.54 H new ATOM 0 HB2 LEU A 43 2.805 -1.010 6.070 1.00 0.65 H new ATOM 0 HB3 LEU A 43 2.746 -2.102 4.701 1.00 0.65 H new ATOM 0 HG LEU A 43 0.896 -0.512 4.664 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -0.975 -2.081 4.388 1.00 1.42 H new ATOM 0 HD12 LEU A 43 0.526 -2.695 3.655 1.00 1.42 H new ATOM 0 HD13 LEU A 43 -0.032 -3.343 5.215 1.00 1.42 H new ATOM 0 HD21 LEU A 43 -0.895 -0.632 6.368 1.00 1.42 H new ATOM 0 HD22 LEU A 43 0.070 -1.814 7.284 1.00 1.42 H new ATOM 0 HD23 LEU A 43 0.664 -0.149 7.078 1.00 1.42 H new ATOM 647 N LYS A 44 1.903 -5.411 6.500 1.00 0.43 N ATOM 648 CA LYS A 44 1.793 -6.716 5.878 1.00 0.43 C ATOM 649 C LYS A 44 0.340 -7.150 5.819 1.00 0.41 C ATOM 650 O LYS A 44 -0.246 -7.556 6.824 1.00 0.50 O ATOM 651 CB LYS A 44 2.647 -7.748 6.619 1.00 0.61 C ATOM 652 CG LYS A 44 2.478 -9.170 6.101 1.00 0.88 C ATOM 653 CD LYS A 44 3.789 -9.939 6.134 1.00 1.15 C ATOM 654 CE LYS A 44 4.396 -9.969 7.526 1.00 1.77 C ATOM 655 NZ LYS A 44 5.747 -10.584 7.516 1.00 2.43 N ATOM 0 H LYS A 44 1.630 -5.385 7.482 1.00 0.43 H new ATOM 0 HA LYS A 44 2.171 -6.646 4.858 1.00 0.43 H new ATOM 0 HB2 LYS A 44 3.696 -7.464 6.538 1.00 0.61 H new ATOM 0 HB3 LYS A 44 2.392 -7.724 7.678 1.00 0.61 H new ATOM 0 HG2 LYS A 44 1.735 -9.691 6.704 1.00 0.88 H new ATOM 0 HG3 LYS A 44 2.097 -9.143 5.080 1.00 0.88 H new ATOM 0 HD2 LYS A 44 3.620 -10.959 5.790 1.00 1.15 H new ATOM 0 HD3 LYS A 44 4.495 -9.482 5.440 1.00 1.15 H new ATOM 0 HE2 LYS A 44 4.460 -8.954 7.918 1.00 1.77 H new ATOM 0 HE3 LYS A 44 3.745 -10.530 8.196 1.00 1.77 H new ATOM 0 HZ1 LYS A 44 6.070 -10.729 8.494 1.00 2.43 H new ATOM 0 HZ2 LYS A 44 5.708 -11.500 7.025 1.00 2.43 H new ATOM 0 HZ3 LYS A 44 6.411 -9.955 7.022 1.00 2.43 H new ATOM 669 N GLY A 45 -0.229 -7.052 4.635 1.00 0.37 N ATOM 670 CA GLY A 45 -1.617 -7.387 4.440 1.00 0.37 C ATOM 671 C GLY A 45 -1.950 -7.492 2.972 1.00 0.33 C ATOM 672 O GLY A 45 -1.048 -7.584 2.135 1.00 0.34 O ATOM 0 H GLY A 45 0.254 -6.741 3.792 1.00 0.37 H new ATOM 0 HA2 GLY A 45 -1.839 -8.332 4.935 1.00 0.37 H new ATOM 0 HA3 GLY A 45 -2.246 -6.628 4.905 1.00 0.37 H new ATOM 676 N ARG A 46 -3.229 -7.459 2.653 1.00 0.35 N ATOM 677 CA ARG A 46 -3.660 -7.577 1.272 1.00 0.36 C ATOM 678 C ARG A 46 -4.523 -6.383 0.881 1.00 0.34 C ATOM 679 O ARG A 46 -5.681 -6.284 1.279 1.00 0.48 O ATOM 680 CB ARG A 46 -4.424 -8.886 1.062 1.00 0.49 C ATOM 681 CG ARG A 46 -4.833 -9.131 -0.383 1.00 0.97 C ATOM 682 CD ARG A 46 -5.383 -10.532 -0.564 1.00 1.13 C ATOM 683 NE ARG A 46 -4.385 -11.551 -0.236 1.00 1.77 N ATOM 684 CZ ARG A 46 -4.667 -12.702 0.377 1.00 2.26 C ATOM 685 NH1 ARG A 46 -5.905 -12.967 0.772 1.00 2.15 N ATOM 686 NH2 ARG A 46 -3.697 -13.576 0.612 1.00 3.27 N ATOM 0 H ARG A 46 -3.986 -7.352 3.328 1.00 0.35 H new ATOM 0 HA ARG A 46 -2.778 -7.588 0.632 1.00 0.36 H new ATOM 0 HB2 ARG A 46 -3.804 -9.716 1.401 1.00 0.49 H new ATOM 0 HB3 ARG A 46 -5.317 -8.879 1.687 1.00 0.49 H new ATOM 0 HG2 ARG A 46 -5.585 -8.400 -0.680 1.00 0.97 H new ATOM 0 HG3 ARG A 46 -3.973 -8.987 -1.037 1.00 0.97 H new ATOM 0 HD2 ARG A 46 -6.260 -10.664 0.070 1.00 1.13 H new ATOM 0 HD3 ARG A 46 -5.712 -10.663 -1.595 1.00 1.13 H new ATOM 0 HE ARG A 46 -3.414 -11.370 -0.492 1.00 1.77 H new ATOM 0 HH11 ARG A 46 -6.649 -12.289 0.608 1.00 2.15 H new ATOM 0 HH12 ARG A 46 -6.113 -13.849 1.240 1.00 2.15 H new ATOM 0 HH21 ARG A 46 -2.741 -13.367 0.324 1.00 3.27 H new ATOM 0 HH22 ARG A 46 -3.907 -14.457 1.080 1.00 3.27 H new ATOM 700 N HIS A 47 -3.933 -5.468 0.124 1.00 0.32 N ATOM 701 CA HIS A 47 -4.632 -4.274 -0.344 1.00 0.45 C ATOM 702 C HIS A 47 -4.213 -3.965 -1.772 1.00 0.43 C ATOM 703 O HIS A 47 -3.289 -4.590 -2.296 1.00 0.46 O ATOM 704 CB HIS A 47 -4.319 -3.056 0.536 1.00 0.68 C ATOM 705 CG HIS A 47 -4.903 -3.102 1.917 1.00 1.01 C ATOM 706 ND1 HIS A 47 -6.077 -2.462 2.261 1.00 1.79 N ATOM 707 CD2 HIS A 47 -4.450 -3.684 3.050 1.00 1.21 C ATOM 708 CE1 HIS A 47 -6.315 -2.645 3.547 1.00 1.98 C ATOM 709 NE2 HIS A 47 -5.344 -3.383 4.046 1.00 1.57 N ATOM 0 H HIS A 47 -2.962 -5.529 -0.183 1.00 0.32 H new ATOM 0 HA HIS A 47 -5.702 -4.474 -0.293 1.00 0.45 H new ATOM 0 HB2 HIS A 47 -3.237 -2.956 0.619 1.00 0.68 H new ATOM 0 HB3 HIS A 47 -4.684 -2.161 0.033 1.00 0.68 H new ATOM 0 HD2 HIS A 47 -3.552 -4.275 3.152 1.00 1.21 H new ATOM 0 HE1 HIS A 47 -7.160 -2.257 4.096 1.00 1.98 H new ATOM 0 HE2 HIS A 47 -5.269 -3.683 5.018 1.00 1.57 H new ATOM 718 N ASP A 48 -4.892 -3.009 -2.399 1.00 0.47 N ATOM 719 CA ASP A 48 -4.479 -2.512 -3.711 1.00 0.55 C ATOM 720 C ASP A 48 -3.188 -1.711 -3.581 1.00 0.48 C ATOM 721 O ASP A 48 -2.757 -1.400 -2.468 1.00 0.44 O ATOM 722 CB ASP A 48 -5.560 -1.622 -4.345 1.00 0.70 C ATOM 723 CG ASP A 48 -6.819 -2.367 -4.743 1.00 1.20 C ATOM 724 OD1 ASP A 48 -6.872 -2.881 -5.880 1.00 1.80 O ATOM 725 OD2 ASP A 48 -7.743 -2.485 -3.907 1.00 1.86 O ATOM 0 H ASP A 48 -5.729 -2.563 -2.023 1.00 0.47 H new ATOM 0 HA ASP A 48 -4.322 -3.377 -4.356 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -5.825 -0.833 -3.641 1.00 0.70 H new ATOM 0 HB3 ASP A 48 -5.144 -1.136 -5.227 1.00 0.70 H new ATOM 730 N LEU A 49 -2.580 -1.366 -4.708 1.00 0.50 N ATOM 731 CA LEU A 49 -1.341 -0.591 -4.701 1.00 0.51 C ATOM 732 C LEU A 49 -1.547 0.752 -4.000 1.00 0.42 C ATOM 733 O LEU A 49 -0.883 1.053 -3.004 1.00 0.43 O ATOM 734 CB LEU A 49 -0.846 -0.366 -6.133 1.00 0.61 C ATOM 735 CG LEU A 49 0.468 0.411 -6.257 1.00 0.73 C ATOM 736 CD1 LEU A 49 1.604 -0.340 -5.579 1.00 1.16 C ATOM 737 CD2 LEU A 49 0.795 0.667 -7.720 1.00 1.18 C ATOM 0 H LEU A 49 -2.921 -1.609 -5.638 1.00 0.50 H new ATOM 0 HA LEU A 49 -0.588 -1.156 -4.152 1.00 0.51 H new ATOM 0 HB2 LEU A 49 -0.722 -1.336 -6.614 1.00 0.61 H new ATOM 0 HB3 LEU A 49 -1.618 0.168 -6.687 1.00 0.61 H new ATOM 0 HG LEU A 49 0.348 1.371 -5.755 1.00 0.73 H new ATOM 0 HD11 LEU A 49 2.528 0.230 -5.679 1.00 1.16 H new ATOM 0 HD12 LEU A 49 1.373 -0.473 -4.522 1.00 1.16 H new ATOM 0 HD13 LEU A 49 1.727 -1.316 -6.049 1.00 1.16 H new ATOM 0 HD21 LEU A 49 1.731 1.220 -7.792 1.00 1.18 H new ATOM 0 HD22 LEU A 49 0.894 -0.284 -8.243 1.00 1.18 H new ATOM 0 HD23 LEU A 49 -0.006 1.249 -8.175 1.00 1.18 H new ATOM 749 N GLN A 50 -2.488 1.535 -4.512 1.00 0.41 N ATOM 750 CA GLN A 50 -2.767 2.869 -3.986 1.00 0.42 C ATOM 751 C GLN A 50 -3.235 2.796 -2.533 1.00 0.39 C ATOM 752 O GLN A 50 -2.916 3.665 -1.721 1.00 0.41 O ATOM 753 CB GLN A 50 -3.828 3.551 -4.850 1.00 0.52 C ATOM 754 CG GLN A 50 -4.136 4.980 -4.442 1.00 1.21 C ATOM 755 CD GLN A 50 -5.224 5.599 -5.295 1.00 1.67 C ATOM 756 OE1 GLN A 50 -6.161 4.777 -5.750 1.00 2.15 O flip ATOM 757 NE2 GLN A 50 -5.234 6.807 -5.534 1.00 2.39 N flip ATOM 0 H GLN A 50 -3.078 1.267 -5.300 1.00 0.41 H new ATOM 0 HA GLN A 50 -1.848 3.454 -4.015 1.00 0.42 H new ATOM 0 HB2 GLN A 50 -3.495 3.545 -5.888 1.00 0.52 H new ATOM 0 HB3 GLN A 50 -4.747 2.966 -4.807 1.00 0.52 H new ATOM 0 HG2 GLN A 50 -4.442 4.999 -3.396 1.00 1.21 H new ATOM 0 HG3 GLN A 50 -3.230 5.581 -4.520 1.00 1.21 H new ATOM 0 HE21 GLN A 50 -4.495 7.406 -5.166 1.00 2.39 H new ATOM 0 HE22 GLN A 50 -5.981 7.209 -6.100 1.00 2.39 H new ATOM 766 N SER A 51 -3.985 1.746 -2.218 1.00 0.41 N ATOM 767 CA SER A 51 -4.478 1.529 -0.866 1.00 0.46 C ATOM 768 C SER A 51 -3.312 1.348 0.104 1.00 0.41 C ATOM 769 O SER A 51 -3.223 2.040 1.121 1.00 0.43 O ATOM 770 CB SER A 51 -5.394 0.298 -0.841 1.00 0.57 C ATOM 771 OG SER A 51 -5.913 0.057 0.455 1.00 1.33 O ATOM 0 H SER A 51 -4.265 1.028 -2.886 1.00 0.41 H new ATOM 0 HA SER A 51 -5.050 2.402 -0.552 1.00 0.46 H new ATOM 0 HB2 SER A 51 -6.217 0.442 -1.541 1.00 0.57 H new ATOM 0 HB3 SER A 51 -4.838 -0.576 -1.179 1.00 0.57 H new ATOM 0 HG SER A 51 -6.794 -0.365 0.381 1.00 1.33 H new ATOM 777 N SER A 52 -2.402 0.438 -0.235 1.00 0.40 N ATOM 778 CA SER A 52 -1.255 0.137 0.614 1.00 0.43 C ATOM 779 C SER A 52 -0.378 1.371 0.811 1.00 0.41 C ATOM 780 O SER A 52 0.089 1.642 1.921 1.00 0.45 O ATOM 781 CB SER A 52 -0.439 -1.003 0.000 1.00 0.49 C ATOM 782 OG SER A 52 -1.259 -2.134 -0.253 1.00 1.21 O ATOM 0 H SER A 52 -2.439 -0.106 -1.097 1.00 0.40 H new ATOM 0 HA SER A 52 -1.623 -0.172 1.592 1.00 0.43 H new ATOM 0 HB2 SER A 52 0.021 -0.667 -0.929 1.00 0.49 H new ATOM 0 HB3 SER A 52 0.371 -1.280 0.674 1.00 0.49 H new ATOM 0 HG SER A 52 -1.795 -1.976 -1.058 1.00 1.21 H new ATOM 788 N LEU A 53 -0.177 2.124 -0.267 1.00 0.39 N ATOM 789 CA LEU A 53 0.644 3.330 -0.231 1.00 0.41 C ATOM 790 C LEU A 53 0.121 4.331 0.794 1.00 0.40 C ATOM 791 O LEU A 53 0.886 4.883 1.586 1.00 0.46 O ATOM 792 CB LEU A 53 0.678 3.988 -1.611 1.00 0.44 C ATOM 793 CG LEU A 53 1.375 3.183 -2.708 1.00 0.51 C ATOM 794 CD1 LEU A 53 1.200 3.867 -4.055 1.00 0.70 C ATOM 795 CD2 LEU A 53 2.850 3.018 -2.387 1.00 0.56 C ATOM 0 H LEU A 53 -0.575 1.918 -1.183 1.00 0.39 H new ATOM 0 HA LEU A 53 1.652 3.033 0.060 1.00 0.41 H new ATOM 0 HB2 LEU A 53 -0.347 4.185 -1.925 1.00 0.44 H new ATOM 0 HB3 LEU A 53 1.176 4.954 -1.521 1.00 0.44 H new ATOM 0 HG LEU A 53 0.919 2.194 -2.757 1.00 0.51 H new ATOM 0 HD11 LEU A 53 1.701 3.283 -4.827 1.00 0.70 H new ATOM 0 HD12 LEU A 53 0.138 3.943 -4.289 1.00 0.70 H new ATOM 0 HD13 LEU A 53 1.635 4.866 -4.015 1.00 0.70 H new ATOM 0 HD21 LEU A 53 3.332 2.443 -3.177 1.00 0.56 H new ATOM 0 HD22 LEU A 53 3.319 3.999 -2.315 1.00 0.56 H new ATOM 0 HD23 LEU A 53 2.959 2.493 -1.438 1.00 0.56 H new ATOM 807 N ARG A 54 -1.189 4.553 0.785 1.00 0.38 N ATOM 808 CA ARG A 54 -1.794 5.551 1.657 1.00 0.43 C ATOM 809 C ARG A 54 -1.683 5.140 3.120 1.00 0.42 C ATOM 810 O ARG A 54 -1.274 5.936 3.961 1.00 0.48 O ATOM 811 CB ARG A 54 -3.259 5.775 1.290 1.00 0.51 C ATOM 812 CG ARG A 54 -3.898 6.929 2.048 1.00 1.10 C ATOM 813 CD ARG A 54 -5.312 7.195 1.565 1.00 1.31 C ATOM 814 NE ARG A 54 -6.221 6.098 1.878 1.00 1.87 N ATOM 815 CZ ARG A 54 -7.092 5.582 1.014 1.00 2.48 C ATOM 816 NH1 ARG A 54 -7.177 6.068 -0.222 1.00 2.70 N ATOM 817 NH2 ARG A 54 -7.885 4.591 1.395 1.00 3.38 N ATOM 0 H ARG A 54 -1.849 4.057 0.186 1.00 0.38 H new ATOM 0 HA ARG A 54 -1.249 6.485 1.517 1.00 0.43 H new ATOM 0 HB2 ARG A 54 -3.333 5.967 0.220 1.00 0.51 H new ATOM 0 HB3 ARG A 54 -3.820 4.862 1.490 1.00 0.51 H new ATOM 0 HG2 ARG A 54 -3.913 6.702 3.114 1.00 1.10 H new ATOM 0 HG3 ARG A 54 -3.294 7.828 1.922 1.00 1.10 H new ATOM 0 HD2 ARG A 54 -5.683 8.112 2.022 1.00 1.31 H new ATOM 0 HD3 ARG A 54 -5.301 7.358 0.487 1.00 1.31 H new ATOM 0 HE ARG A 54 -6.187 5.702 2.817 1.00 1.87 H new ATOM 0 HH11 ARG A 54 -6.573 6.838 -0.510 1.00 2.70 H new ATOM 0 HH12 ARG A 54 -7.846 5.670 -0.882 1.00 2.70 H new ATOM 0 HH21 ARG A 54 -7.826 4.228 2.346 1.00 3.38 H new ATOM 0 HH22 ARG A 54 -8.554 4.192 0.737 1.00 3.38 H new ATOM 831 N ILE A 55 -2.027 3.892 3.407 1.00 0.42 N ATOM 832 CA ILE A 55 -2.038 3.390 4.778 1.00 0.47 C ATOM 833 C ILE A 55 -0.646 3.473 5.414 1.00 0.49 C ATOM 834 O ILE A 55 -0.514 3.653 6.626 1.00 0.59 O ATOM 835 CB ILE A 55 -2.546 1.927 4.831 1.00 0.56 C ATOM 836 CG1 ILE A 55 -3.923 1.811 4.165 1.00 0.59 C ATOM 837 CG2 ILE A 55 -2.611 1.422 6.266 1.00 0.66 C ATOM 838 CD1 ILE A 55 -5.000 2.653 4.824 1.00 1.24 C ATOM 0 H ILE A 55 -2.304 3.204 2.706 1.00 0.42 H new ATOM 0 HA ILE A 55 -2.720 4.023 5.346 1.00 0.47 H new ATOM 0 HB ILE A 55 -1.838 1.306 4.283 1.00 0.56 H new ATOM 0 HG12 ILE A 55 -3.835 2.105 3.119 1.00 0.59 H new ATOM 0 HG13 ILE A 55 -4.234 0.767 4.177 1.00 0.59 H new ATOM 0 HG21 ILE A 55 -2.971 0.393 6.274 1.00 0.66 H new ATOM 0 HG22 ILE A 55 -1.617 1.462 6.711 1.00 0.66 H new ATOM 0 HG23 ILE A 55 -3.292 2.049 6.842 1.00 0.66 H new ATOM 0 HD11 ILE A 55 -5.943 2.516 4.295 1.00 1.24 H new ATOM 0 HD12 ILE A 55 -5.118 2.345 5.863 1.00 1.24 H new ATOM 0 HD13 ILE A 55 -4.713 3.704 4.788 1.00 1.24 H new ATOM 850 N LEU A 56 0.385 3.359 4.588 1.00 0.45 N ATOM 851 CA LEU A 56 1.756 3.367 5.076 1.00 0.52 C ATOM 852 C LEU A 56 2.278 4.798 5.249 1.00 0.53 C ATOM 853 O LEU A 56 2.586 5.224 6.364 1.00 0.65 O ATOM 854 CB LEU A 56 2.647 2.578 4.106 1.00 0.57 C ATOM 855 CG LEU A 56 3.967 2.038 4.680 1.00 0.75 C ATOM 856 CD1 LEU A 56 4.576 1.020 3.729 1.00 1.04 C ATOM 857 CD2 LEU A 56 4.965 3.160 4.940 1.00 1.63 C ATOM 0 H LEU A 56 0.297 3.260 3.577 1.00 0.45 H new ATOM 0 HA LEU A 56 1.780 2.892 6.057 1.00 0.52 H new ATOM 0 HB2 LEU A 56 2.072 1.736 3.721 1.00 0.57 H new ATOM 0 HB3 LEU A 56 2.880 3.220 3.257 1.00 0.57 H new ATOM 0 HG LEU A 56 3.741 1.558 5.632 1.00 0.75 H new ATOM 0 HD11 LEU A 56 5.510 0.645 4.147 1.00 1.04 H new ATOM 0 HD12 LEU A 56 3.882 0.191 3.590 1.00 1.04 H new ATOM 0 HD13 LEU A 56 4.773 1.493 2.767 1.00 1.04 H new ATOM 0 HD21 LEU A 56 5.886 2.741 5.345 1.00 1.63 H new ATOM 0 HD22 LEU A 56 5.182 3.678 4.006 1.00 1.63 H new ATOM 0 HD23 LEU A 56 4.542 3.865 5.655 1.00 1.63 H new ATOM 869 N LEU A 57 2.362 5.543 4.150 1.00 0.51 N ATOM 870 CA LEU A 57 3.053 6.835 4.155 1.00 0.63 C ATOM 871 C LEU A 57 2.298 7.910 4.938 1.00 0.72 C ATOM 872 O LEU A 57 2.923 8.827 5.480 1.00 1.16 O ATOM 873 CB LEU A 57 3.330 7.322 2.727 1.00 0.80 C ATOM 874 CG LEU A 57 4.518 6.656 2.020 1.00 1.29 C ATOM 875 CD1 LEU A 57 4.182 5.232 1.609 1.00 1.68 C ATOM 876 CD2 LEU A 57 4.953 7.475 0.813 1.00 2.17 C ATOM 0 H LEU A 57 1.964 5.279 3.249 1.00 0.51 H new ATOM 0 HA LEU A 57 4.001 6.667 4.665 1.00 0.63 H new ATOM 0 HB2 LEU A 57 2.435 7.160 2.127 1.00 0.80 H new ATOM 0 HB3 LEU A 57 3.504 8.398 2.756 1.00 0.80 H new ATOM 0 HG LEU A 57 5.348 6.615 2.725 1.00 1.29 H new ATOM 0 HD11 LEU A 57 5.042 4.785 1.110 1.00 1.68 H new ATOM 0 HD12 LEU A 57 3.931 4.647 2.494 1.00 1.68 H new ATOM 0 HD13 LEU A 57 3.332 5.241 0.927 1.00 1.68 H new ATOM 0 HD21 LEU A 57 5.796 6.986 0.326 1.00 2.17 H new ATOM 0 HD22 LEU A 57 4.124 7.555 0.110 1.00 2.17 H new ATOM 0 HD23 LEU A 57 5.250 8.472 1.138 1.00 2.17 H new ATOM 888 N GLN A 58 0.968 7.819 4.977 1.00 0.61 N ATOM 889 CA GLN A 58 0.151 8.765 5.747 1.00 0.79 C ATOM 890 C GLN A 58 0.673 8.918 7.176 1.00 1.05 C ATOM 891 O GLN A 58 0.828 10.032 7.678 1.00 2.03 O ATOM 892 CB GLN A 58 -1.307 8.308 5.782 1.00 0.90 C ATOM 893 CG GLN A 58 -2.247 9.293 6.457 1.00 1.29 C ATOM 894 CD GLN A 58 -3.655 8.748 6.585 1.00 1.60 C ATOM 895 OE1 GLN A 58 -4.484 8.916 5.690 1.00 2.30 O ATOM 896 NE2 GLN A 58 -3.938 8.097 7.704 1.00 1.85 N ATOM 0 H GLN A 58 0.432 7.103 4.487 1.00 0.61 H new ATOM 0 HA GLN A 58 0.215 9.733 5.250 1.00 0.79 H new ATOM 0 HB2 GLN A 58 -1.648 8.137 4.761 1.00 0.90 H new ATOM 0 HB3 GLN A 58 -1.365 7.352 6.302 1.00 0.90 H new ATOM 0 HG2 GLN A 58 -1.863 9.538 7.447 1.00 1.29 H new ATOM 0 HG3 GLN A 58 -2.269 10.221 5.885 1.00 1.29 H new ATOM 0 HE21 GLN A 58 -3.222 7.980 8.421 1.00 1.85 H new ATOM 0 HE22 GLN A 58 -4.872 7.713 7.848 1.00 1.85 H new ATOM 905 N GLY A 59 0.966 7.789 7.815 1.00 0.97 N ATOM 906 CA GLY A 59 1.404 7.808 9.198 1.00 1.28 C ATOM 907 C GLY A 59 2.761 8.463 9.376 1.00 1.13 C ATOM 908 O GLY A 59 3.059 9.015 10.436 1.00 1.42 O ATOM 0 H GLY A 59 0.907 6.860 7.398 1.00 0.97 H new ATOM 0 HA2 GLY A 59 0.667 8.339 9.800 1.00 1.28 H new ATOM 0 HA3 GLY A 59 1.447 6.786 9.575 1.00 1.28 H new ATOM 912 N THR A 60 3.586 8.409 8.340 1.00 0.95 N ATOM 913 CA THR A 60 4.923 8.976 8.405 1.00 0.99 C ATOM 914 C THR A 60 4.967 10.420 7.899 1.00 1.06 C ATOM 915 O THR A 60 6.035 10.942 7.589 1.00 1.25 O ATOM 916 CB THR A 60 5.925 8.118 7.610 1.00 1.04 C ATOM 917 OG1 THR A 60 5.369 7.773 6.334 1.00 0.99 O ATOM 918 CG2 THR A 60 6.276 6.851 8.376 1.00 1.21 C ATOM 0 H THR A 60 3.352 7.978 7.445 1.00 0.95 H new ATOM 0 HA THR A 60 5.207 8.980 9.457 1.00 0.99 H new ATOM 0 HB THR A 60 6.835 8.700 7.464 1.00 1.04 H new ATOM 0 HG1 THR A 60 4.601 8.352 6.144 1.00 0.99 H new ATOM 0 HG21 THR A 60 6.985 6.260 7.796 1.00 1.21 H new ATOM 0 HG22 THR A 60 6.723 7.117 9.334 1.00 1.21 H new ATOM 0 HG23 THR A 60 5.372 6.267 8.547 1.00 1.21 H new ATOM 926 N GLY A 61 3.798 11.060 7.831 1.00 1.08 N ATOM 927 CA GLY A 61 3.726 12.467 7.469 1.00 1.32 C ATOM 928 C GLY A 61 4.315 12.783 6.107 1.00 1.26 C ATOM 929 O GLY A 61 4.990 13.800 5.943 1.00 1.35 O ATOM 0 H GLY A 61 2.896 10.625 8.022 1.00 1.08 H new ATOM 0 HA2 GLY A 61 2.683 12.783 7.485 1.00 1.32 H new ATOM 0 HA3 GLY A 61 4.248 13.054 8.225 1.00 1.32 H new ATOM 933 N LEU A 62 4.059 11.929 5.129 1.00 1.16 N ATOM 934 CA LEU A 62 4.569 12.147 3.780 1.00 1.11 C ATOM 935 C LEU A 62 3.435 12.062 2.769 1.00 1.07 C ATOM 936 O LEU A 62 2.358 11.548 3.078 1.00 1.14 O ATOM 937 CB LEU A 62 5.659 11.127 3.440 1.00 1.10 C ATOM 938 CG LEU A 62 6.911 11.194 4.317 1.00 1.19 C ATOM 939 CD1 LEU A 62 7.866 10.061 3.972 1.00 1.23 C ATOM 940 CD2 LEU A 62 7.603 12.542 4.153 1.00 1.28 C ATOM 0 H LEU A 62 3.504 11.081 5.241 1.00 1.16 H new ATOM 0 HA LEU A 62 5.007 13.144 3.736 1.00 1.11 H new ATOM 0 HB2 LEU A 62 5.234 10.126 3.517 1.00 1.10 H new ATOM 0 HB3 LEU A 62 5.955 11.269 2.401 1.00 1.10 H new ATOM 0 HG LEU A 62 6.609 11.084 5.358 1.00 1.19 H new ATOM 0 HD11 LEU A 62 8.750 10.125 4.606 1.00 1.23 H new ATOM 0 HD12 LEU A 62 7.370 9.104 4.136 1.00 1.23 H new ATOM 0 HD13 LEU A 62 8.163 10.141 2.926 1.00 1.23 H new ATOM 0 HD21 LEU A 62 8.492 12.574 4.783 1.00 1.28 H new ATOM 0 HD22 LEU A 62 7.892 12.678 3.111 1.00 1.28 H new ATOM 0 HD23 LEU A 62 6.921 13.339 4.447 1.00 1.28 H new ATOM 952 N ARG A 63 3.680 12.551 1.561 1.00 1.01 N ATOM 953 CA ARG A 63 2.670 12.529 0.517 1.00 1.03 C ATOM 954 C ARG A 63 3.098 11.591 -0.602 1.00 0.92 C ATOM 955 O ARG A 63 4.205 11.703 -1.129 1.00 0.87 O ATOM 956 CB ARG A 63 2.422 13.931 -0.053 1.00 1.15 C ATOM 957 CG ARG A 63 1.423 13.933 -1.202 1.00 1.51 C ATOM 958 CD ARG A 63 1.267 15.307 -1.830 1.00 1.78 C ATOM 959 NE ARG A 63 0.407 15.258 -3.013 1.00 2.51 N ATOM 960 CZ ARG A 63 -0.210 16.314 -3.539 1.00 3.28 C ATOM 961 NH1 ARG A 63 -0.065 17.514 -2.994 1.00 3.53 N ATOM 962 NH2 ARG A 63 -0.961 16.169 -4.625 1.00 4.21 N ATOM 0 H ARG A 63 4.569 12.967 1.282 1.00 1.01 H new ATOM 0 HA ARG A 63 1.740 12.172 0.960 1.00 1.03 H new ATOM 0 HB2 ARG A 63 2.056 14.582 0.741 1.00 1.15 H new ATOM 0 HB3 ARG A 63 3.367 14.350 -0.399 1.00 1.15 H new ATOM 0 HG2 ARG A 63 1.747 13.223 -1.963 1.00 1.51 H new ATOM 0 HG3 ARG A 63 0.454 13.590 -0.838 1.00 1.51 H new ATOM 0 HD2 ARG A 63 0.845 15.997 -1.099 1.00 1.78 H new ATOM 0 HD3 ARG A 63 2.247 15.696 -2.106 1.00 1.78 H new ATOM 0 HE ARG A 63 0.271 14.354 -3.465 1.00 2.51 H new ATOM 0 HH11 ARG A 63 0.522 17.631 -2.168 1.00 3.53 H new ATOM 0 HH12 ARG A 63 -0.540 18.320 -3.401 1.00 3.53 H new ATOM 0 HH21 ARG A 63 -1.064 15.250 -5.055 1.00 4.21 H new ATOM 0 HH22 ARG A 63 -1.434 16.977 -5.029 1.00 4.21 H new ATOM 976 N TYR A 64 2.222 10.664 -0.955 1.00 0.96 N ATOM 977 CA TYR A 64 2.506 9.736 -2.033 1.00 0.91 C ATOM 978 C TYR A 64 1.801 10.176 -3.312 1.00 0.89 C ATOM 979 O TYR A 64 0.580 10.341 -3.343 1.00 0.94 O ATOM 980 CB TYR A 64 2.107 8.299 -1.648 1.00 0.92 C ATOM 981 CG TYR A 64 0.616 8.022 -1.656 1.00 0.97 C ATOM 982 CD1 TYR A 64 -0.211 8.486 -0.641 1.00 1.02 C ATOM 983 CD2 TYR A 64 0.039 7.286 -2.686 1.00 1.06 C ATOM 984 CE1 TYR A 64 -1.568 8.225 -0.651 1.00 1.14 C ATOM 985 CE2 TYR A 64 -1.316 7.022 -2.703 1.00 1.18 C ATOM 986 CZ TYR A 64 -2.115 7.494 -1.687 1.00 1.20 C ATOM 987 OH TYR A 64 -3.465 7.227 -1.702 1.00 1.37 O ATOM 0 H TYR A 64 1.312 10.536 -0.512 1.00 0.96 H new ATOM 0 HA TYR A 64 3.581 9.742 -2.214 1.00 0.91 H new ATOM 0 HB2 TYR A 64 2.593 7.607 -2.335 1.00 0.92 H new ATOM 0 HB3 TYR A 64 2.495 8.085 -0.652 1.00 0.92 H new ATOM 0 HD1 TYR A 64 0.213 9.060 0.169 1.00 1.02 H new ATOM 0 HD2 TYR A 64 0.662 6.915 -3.486 1.00 1.06 H new ATOM 0 HE1 TYR A 64 -2.197 8.591 0.147 1.00 1.14 H new ATOM 0 HE2 TYR A 64 -1.747 6.448 -3.510 1.00 1.18 H new ATOM 0 HH TYR A 64 -3.727 6.915 -2.593 1.00 1.37 H new ATOM 997 N GLN A 65 2.574 10.429 -4.347 1.00 0.90 N ATOM 998 CA GLN A 65 2.009 10.679 -5.659 1.00 0.93 C ATOM 999 C GLN A 65 2.187 9.450 -6.540 1.00 0.87 C ATOM 1000 O GLN A 65 3.301 9.104 -6.926 1.00 0.86 O ATOM 1001 CB GLN A 65 2.658 11.905 -6.302 1.00 1.03 C ATOM 1002 CG GLN A 65 2.117 12.220 -7.687 1.00 1.59 C ATOM 1003 CD GLN A 65 2.557 13.579 -8.193 1.00 2.07 C ATOM 1004 OE1 GLN A 65 3.606 13.711 -8.827 1.00 2.64 O ATOM 1005 NE2 GLN A 65 1.753 14.595 -7.914 1.00 2.63 N ATOM 0 H GLN A 65 3.593 10.467 -4.307 1.00 0.90 H new ATOM 0 HA GLN A 65 0.944 10.882 -5.551 1.00 0.93 H new ATOM 0 HB2 GLN A 65 2.504 12.769 -5.655 1.00 1.03 H new ATOM 0 HB3 GLN A 65 3.734 11.744 -6.369 1.00 1.03 H new ATOM 0 HG2 GLN A 65 2.449 11.452 -8.385 1.00 1.59 H new ATOM 0 HG3 GLN A 65 1.028 12.181 -7.665 1.00 1.59 H new ATOM 0 HE21 GLN A 65 0.895 14.436 -7.386 1.00 2.63 H new ATOM 0 HE22 GLN A 65 1.992 15.536 -8.227 1.00 2.63 H new ATOM 1014 N ILE A 66 1.085 8.786 -6.841 1.00 0.88 N ATOM 1015 CA ILE A 66 1.124 7.568 -7.627 1.00 0.86 C ATOM 1016 C ILE A 66 0.744 7.857 -9.076 1.00 0.98 C ATOM 1017 O ILE A 66 -0.318 8.420 -9.349 1.00 1.11 O ATOM 1018 CB ILE A 66 0.196 6.480 -7.034 1.00 0.92 C ATOM 1019 CG1 ILE A 66 0.152 5.249 -7.945 1.00 1.02 C ATOM 1020 CG2 ILE A 66 -1.206 7.027 -6.798 1.00 1.28 C ATOM 1021 CD1 ILE A 66 -0.713 4.125 -7.412 1.00 1.13 C ATOM 0 H ILE A 66 0.150 9.072 -6.551 1.00 0.88 H new ATOM 0 HA ILE A 66 2.145 7.187 -7.598 1.00 0.86 H new ATOM 0 HB ILE A 66 0.606 6.177 -6.070 1.00 0.92 H new ATOM 0 HG12 ILE A 66 -0.219 5.547 -8.925 1.00 1.02 H new ATOM 0 HG13 ILE A 66 1.167 4.878 -8.088 1.00 1.02 H new ATOM 0 HG21 ILE A 66 -1.837 6.242 -6.381 1.00 1.28 H new ATOM 0 HG22 ILE A 66 -1.158 7.863 -6.100 1.00 1.28 H new ATOM 0 HG23 ILE A 66 -1.628 7.368 -7.744 1.00 1.28 H new ATOM 0 HD11 ILE A 66 -0.694 3.289 -8.111 1.00 1.13 H new ATOM 0 HD12 ILE A 66 -0.330 3.798 -6.445 1.00 1.13 H new ATOM 0 HD13 ILE A 66 -1.738 4.478 -7.296 1.00 1.13 H new ATOM 1033 N ASP A 67 1.627 7.500 -9.992 1.00 1.04 N ATOM 1034 CA ASP A 67 1.397 7.728 -11.409 1.00 1.25 C ATOM 1035 C ASP A 67 1.813 6.493 -12.200 1.00 1.20 C ATOM 1036 O ASP A 67 3.005 6.227 -12.372 1.00 1.13 O ATOM 1037 CB ASP A 67 2.189 8.955 -11.871 1.00 1.45 C ATOM 1038 CG ASP A 67 1.734 9.469 -13.220 1.00 1.82 C ATOM 1039 OD1 ASP A 67 2.174 8.912 -14.250 1.00 2.28 O ATOM 1040 OD2 ASP A 67 0.926 10.422 -13.264 1.00 2.29 O ATOM 0 H ASP A 67 2.516 7.048 -9.778 1.00 1.04 H new ATOM 0 HA ASP A 67 0.337 7.914 -11.582 1.00 1.25 H new ATOM 0 HB2 ASP A 67 2.086 9.749 -11.131 1.00 1.45 H new ATOM 0 HB3 ASP A 67 3.248 8.701 -11.922 1.00 1.45 H new ATOM 1045 N GLY A 68 0.828 5.739 -12.671 1.00 1.28 N ATOM 1046 CA GLY A 68 1.104 4.477 -13.334 1.00 1.30 C ATOM 1047 C GLY A 68 1.739 3.463 -12.399 1.00 1.14 C ATOM 1048 O GLY A 68 1.094 2.965 -11.479 1.00 1.18 O ATOM 0 H GLY A 68 -0.161 5.979 -12.606 1.00 1.28 H new ATOM 0 HA2 GLY A 68 0.176 4.068 -13.734 1.00 1.30 H new ATOM 0 HA3 GLY A 68 1.767 4.651 -14.182 1.00 1.30 H new ATOM 1052 N ASN A 69 3.011 3.175 -12.628 1.00 1.03 N ATOM 1053 CA ASN A 69 3.753 2.247 -11.782 1.00 0.94 C ATOM 1054 C ASN A 69 4.833 2.999 -11.023 1.00 0.75 C ATOM 1055 O ASN A 69 5.673 2.401 -10.349 1.00 0.69 O ATOM 1056 CB ASN A 69 4.388 1.127 -12.614 1.00 1.06 C ATOM 1057 CG ASN A 69 3.370 0.147 -13.163 1.00 1.67 C ATOM 1058 OD1 ASN A 69 2.823 0.345 -14.249 1.00 2.35 O ATOM 1059 ND2 ASN A 69 3.116 -0.928 -12.427 1.00 2.29 N ATOM 0 H ASN A 69 3.554 3.571 -13.395 1.00 1.03 H new ATOM 0 HA ASN A 69 3.056 1.794 -11.077 1.00 0.94 H new ATOM 0 HB2 ASN A 69 4.944 1.567 -13.442 1.00 1.06 H new ATOM 0 HB3 ASN A 69 5.108 0.588 -11.998 1.00 1.06 H new ATOM 0 HD21 ASN A 69 2.448 -1.625 -12.756 1.00 2.29 H new ATOM 0 HD22 ASN A 69 3.589 -1.057 -11.533 1.00 2.29 H new ATOM 1066 N THR A 70 4.795 4.317 -11.136 1.00 0.74 N ATOM 1067 CA THR A 70 5.784 5.173 -10.508 1.00 0.68 C ATOM 1068 C THR A 70 5.174 5.907 -9.317 1.00 0.63 C ATOM 1069 O THR A 70 4.092 6.486 -9.416 1.00 0.71 O ATOM 1070 CB THR A 70 6.338 6.198 -11.522 1.00 0.85 C ATOM 1071 OG1 THR A 70 6.897 5.511 -12.652 1.00 0.97 O ATOM 1072 CG2 THR A 70 7.399 7.090 -10.885 1.00 0.89 C ATOM 0 H THR A 70 4.081 4.820 -11.663 1.00 0.74 H new ATOM 0 HA THR A 70 6.603 4.545 -10.158 1.00 0.68 H new ATOM 0 HB THR A 70 5.513 6.831 -11.848 1.00 0.85 H new ATOM 0 HG1 THR A 70 7.860 5.387 -12.516 1.00 0.97 H new ATOM 0 HG21 THR A 70 7.769 7.800 -11.624 1.00 0.89 H new ATOM 0 HG22 THR A 70 6.962 7.633 -10.047 1.00 0.89 H new ATOM 0 HG23 THR A 70 8.225 6.475 -10.528 1.00 0.89 H new ATOM 1080 N VAL A 71 5.864 5.861 -8.187 1.00 0.56 N ATOM 1081 CA VAL A 71 5.403 6.525 -6.981 1.00 0.58 C ATOM 1082 C VAL A 71 6.408 7.592 -6.565 1.00 0.57 C ATOM 1083 O VAL A 71 7.595 7.311 -6.404 1.00 0.57 O ATOM 1084 CB VAL A 71 5.201 5.530 -5.815 1.00 0.60 C ATOM 1085 CG1 VAL A 71 4.603 6.235 -4.605 1.00 0.68 C ATOM 1086 CG2 VAL A 71 4.325 4.360 -6.247 1.00 0.65 C ATOM 0 H VAL A 71 6.750 5.367 -8.082 1.00 0.56 H new ATOM 0 HA VAL A 71 4.439 6.981 -7.205 1.00 0.58 H new ATOM 0 HB VAL A 71 6.177 5.135 -5.532 1.00 0.60 H new ATOM 0 HG11 VAL A 71 4.469 5.518 -3.795 1.00 0.68 H new ATOM 0 HG12 VAL A 71 5.274 7.029 -4.278 1.00 0.68 H new ATOM 0 HG13 VAL A 71 3.638 6.663 -4.874 1.00 0.68 H new ATOM 0 HG21 VAL A 71 4.197 3.673 -5.410 1.00 0.65 H new ATOM 0 HG22 VAL A 71 3.351 4.732 -6.563 1.00 0.65 H new ATOM 0 HG23 VAL A 71 4.800 3.837 -7.077 1.00 0.65 H new ATOM 1096 N THR A 72 5.932 8.816 -6.406 1.00 0.63 N ATOM 1097 CA THR A 72 6.787 9.925 -6.026 1.00 0.66 C ATOM 1098 C THR A 72 6.502 10.341 -4.586 1.00 0.70 C ATOM 1099 O THR A 72 5.388 10.758 -4.258 1.00 0.78 O ATOM 1100 CB THR A 72 6.567 11.130 -6.963 1.00 0.75 C ATOM 1101 OG1 THR A 72 6.630 10.695 -8.331 1.00 0.76 O ATOM 1102 CG2 THR A 72 7.618 12.205 -6.723 1.00 0.80 C ATOM 0 H THR A 72 4.952 9.066 -6.536 1.00 0.63 H new ATOM 0 HA THR A 72 7.823 9.598 -6.110 1.00 0.66 H new ATOM 0 HB THR A 72 5.585 11.553 -6.754 1.00 0.75 H new ATOM 0 HG1 THR A 72 6.488 11.462 -8.925 1.00 0.76 H new ATOM 0 HG21 THR A 72 7.441 13.044 -7.396 1.00 0.80 H new ATOM 0 HG22 THR A 72 7.557 12.549 -5.691 1.00 0.80 H new ATOM 0 HG23 THR A 72 8.609 11.793 -6.910 1.00 0.80 H new ATOM 1110 N VAL A 73 7.500 10.199 -3.729 1.00 0.70 N ATOM 1111 CA VAL A 73 7.366 10.574 -2.332 1.00 0.76 C ATOM 1112 C VAL A 73 7.730 12.041 -2.147 1.00 0.90 C ATOM 1113 O VAL A 73 8.871 12.445 -2.382 1.00 1.01 O ATOM 1114 CB VAL A 73 8.256 9.703 -1.417 1.00 0.79 C ATOM 1115 CG1 VAL A 73 8.079 10.094 0.044 1.00 0.89 C ATOM 1116 CG2 VAL A 73 7.952 8.226 -1.620 1.00 0.75 C ATOM 0 H VAL A 73 8.416 9.825 -3.979 1.00 0.70 H new ATOM 0 HA VAL A 73 6.326 10.412 -2.048 1.00 0.76 H new ATOM 0 HB VAL A 73 9.297 9.878 -1.690 1.00 0.79 H new ATOM 0 HG11 VAL A 73 8.716 9.467 0.668 1.00 0.89 H new ATOM 0 HG12 VAL A 73 8.357 11.140 0.177 1.00 0.89 H new ATOM 0 HG13 VAL A 73 7.037 9.956 0.334 1.00 0.89 H new ATOM 0 HG21 VAL A 73 8.589 7.630 -0.967 1.00 0.75 H new ATOM 0 HG22 VAL A 73 6.906 8.034 -1.381 1.00 0.75 H new ATOM 0 HG23 VAL A 73 8.143 7.955 -2.658 1.00 0.75 H new ATOM 1126 N THR A 74 6.752 12.832 -1.744 1.00 0.97 N ATOM 1127 CA THR A 74 6.947 14.255 -1.549 1.00 1.15 C ATOM 1128 C THR A 74 6.932 14.588 -0.061 1.00 1.11 C ATOM 1129 O THR A 74 6.093 14.075 0.687 1.00 0.99 O ATOM 1130 CB THR A 74 5.837 15.053 -2.260 1.00 1.38 C ATOM 1131 OG1 THR A 74 5.739 14.640 -3.630 1.00 1.87 O ATOM 1132 CG2 THR A 74 6.110 16.548 -2.200 1.00 1.47 C ATOM 0 H THR A 74 5.806 12.507 -1.544 1.00 0.97 H new ATOM 0 HA THR A 74 7.913 14.529 -1.973 1.00 1.15 H new ATOM 0 HB THR A 74 4.897 14.853 -1.746 1.00 1.38 H new ATOM 0 HG1 THR A 74 5.031 15.150 -4.076 1.00 1.87 H new ATOM 0 HG21 THR A 74 5.310 17.085 -2.710 1.00 1.47 H new ATOM 0 HG22 THR A 74 6.156 16.868 -1.159 1.00 1.47 H new ATOM 0 HG23 THR A 74 7.060 16.764 -2.688 1.00 1.47 H new ATOM 1140 N ALA A 75 7.869 15.426 0.370 1.00 1.29 N ATOM 1141 CA ALA A 75 7.904 15.877 1.748 1.00 1.36 C ATOM 1142 C ALA A 75 6.770 16.864 2.009 1.00 1.48 C ATOM 1143 O ALA A 75 6.593 17.834 1.268 1.00 1.72 O ATOM 1144 CB ALA A 75 9.250 16.509 2.075 1.00 1.56 C ATOM 0 H ALA A 75 8.612 15.804 -0.218 1.00 1.29 H new ATOM 0 HA ALA A 75 7.770 15.012 2.398 1.00 1.36 H new ATOM 0 HB1 ALA A 75 9.254 16.840 3.114 1.00 1.56 H new ATOM 0 HB2 ALA A 75 10.042 15.776 1.925 1.00 1.56 H new ATOM 0 HB3 ALA A 75 9.419 17.364 1.421 1.00 1.56 H new ATOM 1150 N SER A 76 6.002 16.592 3.052 1.00 1.52 N ATOM 1151 CA SER A 76 4.850 17.411 3.407 1.00 1.75 C ATOM 1152 C SER A 76 5.265 18.832 3.777 1.00 2.24 C ATOM 1153 O SER A 76 6.194 19.029 4.567 1.00 2.81 O ATOM 1154 CB SER A 76 4.099 16.758 4.566 1.00 2.10 C ATOM 1155 OG SER A 76 3.750 15.424 4.249 1.00 2.68 O ATOM 0 H SER A 76 6.157 15.800 3.676 1.00 1.52 H new ATOM 0 HA SER A 76 4.195 17.478 2.538 1.00 1.75 H new ATOM 0 HB2 SER A 76 4.719 16.773 5.462 1.00 2.10 H new ATOM 0 HB3 SER A 76 3.199 17.331 4.791 1.00 2.10 H new ATOM 0 HG SER A 76 4.275 14.808 4.802 1.00 2.68 H new ATOM 1161 N ALA A 77 4.572 19.806 3.187 1.00 2.71 N ATOM 1162 CA ALA A 77 4.850 21.223 3.413 1.00 3.56 C ATOM 1163 C ALA A 77 3.894 22.095 2.604 1.00 4.02 C ATOM 1164 O ALA A 77 4.210 23.241 2.274 1.00 4.62 O ATOM 1165 CB ALA A 77 6.291 21.557 3.040 1.00 4.29 C ATOM 0 H ALA A 77 3.803 19.634 2.540 1.00 2.71 H new ATOM 0 HA ALA A 77 4.704 21.427 4.474 1.00 3.56 H new ATOM 0 HB1 ALA A 77 6.476 22.617 3.216 1.00 4.29 H new ATOM 0 HB2 ALA A 77 6.972 20.963 3.650 1.00 4.29 H new ATOM 0 HB3 ALA A 77 6.456 21.330 1.987 1.00 4.29 H new ATOM 1171 N ALA A 78 2.726 21.554 2.278 1.00 4.20 N ATOM 1172 CA ALA A 78 1.770 22.267 1.441 1.00 5.03 C ATOM 1173 C ALA A 78 0.544 22.721 2.229 1.00 5.55 C ATOM 1174 O ALA A 78 -0.389 23.295 1.659 1.00 5.99 O ATOM 1175 CB ALA A 78 1.350 21.389 0.271 1.00 5.72 C ATOM 0 H ALA A 78 2.420 20.629 2.579 1.00 4.20 H new ATOM 0 HA ALA A 78 2.263 23.164 1.066 1.00 5.03 H new ATOM 0 HB1 ALA A 78 0.635 21.928 -0.350 1.00 5.72 H new ATOM 0 HB2 ALA A 78 2.226 21.132 -0.324 1.00 5.72 H new ATOM 0 HB3 ALA A 78 0.887 20.477 0.648 1.00 5.72 H new ATOM 1181 N ALA A 79 0.547 22.453 3.537 1.00 5.86 N ATOM 1182 CA ALA A 79 -0.562 22.825 4.428 1.00 6.63 C ATOM 1183 C ALA A 79 -1.858 22.116 4.034 1.00 7.15 C ATOM 1184 O ALA A 79 -2.953 22.550 4.389 1.00 7.46 O ATOM 1185 CB ALA A 79 -0.756 24.335 4.448 1.00 6.90 C ATOM 0 H ALA A 79 1.314 21.974 4.010 1.00 5.86 H new ATOM 0 HA ALA A 79 -0.301 22.499 5.435 1.00 6.63 H new ATOM 0 HB1 ALA A 79 -1.582 24.587 5.114 1.00 6.90 H new ATOM 0 HB2 ALA A 79 0.156 24.814 4.804 1.00 6.90 H new ATOM 0 HB3 ALA A 79 -0.982 24.686 3.441 1.00 6.90 H new ATOM 1191 N LYS A 80 -1.709 21.030 3.295 1.00 7.55 N ATOM 1192 CA LYS A 80 -2.827 20.195 2.875 1.00 8.34 C ATOM 1193 C LYS A 80 -2.262 18.931 2.253 1.00 8.95 C ATOM 1194 O LYS A 80 -2.587 18.565 1.121 1.00 9.25 O ATOM 1195 CB LYS A 80 -3.740 20.926 1.879 1.00 8.77 C ATOM 1196 CG LYS A 80 -3.022 21.469 0.650 1.00 9.05 C ATOM 1197 CD LYS A 80 -4.001 21.898 -0.438 1.00 9.51 C ATOM 1198 CE LYS A 80 -4.541 20.710 -1.233 1.00 10.08 C ATOM 1199 NZ LYS A 80 -5.387 19.800 -0.413 1.00 10.73 N ATOM 0 H LYS A 80 -0.802 20.698 2.966 1.00 7.55 H new ATOM 0 HA LYS A 80 -3.441 19.952 3.742 1.00 8.34 H new ATOM 0 HB2 LYS A 80 -4.524 20.242 1.554 1.00 8.77 H new ATOM 0 HB3 LYS A 80 -4.230 21.753 2.393 1.00 8.77 H new ATOM 0 HG2 LYS A 80 -2.403 22.319 0.937 1.00 9.05 H new ATOM 0 HG3 LYS A 80 -2.352 20.706 0.255 1.00 9.05 H new ATOM 0 HD2 LYS A 80 -4.833 22.437 0.016 1.00 9.51 H new ATOM 0 HD3 LYS A 80 -3.505 22.592 -1.117 1.00 9.51 H new ATOM 0 HE2 LYS A 80 -5.125 21.079 -2.076 1.00 10.08 H new ATOM 0 HE3 LYS A 80 -3.705 20.146 -1.647 1.00 10.08 H new ATOM 0 HZ1 LYS A 80 -6.047 19.288 -1.032 1.00 10.73 H new ATOM 0 HZ2 LYS A 80 -4.781 19.118 0.086 1.00 10.73 H new ATOM 0 HZ3 LYS A 80 -5.925 20.357 0.281 1.00 10.73 H new ATOM 1213 N ASP A 81 -1.415 18.269 3.015 1.00 9.36 N ATOM 1214 CA ASP A 81 -0.594 17.193 2.492 1.00 10.16 C ATOM 1215 C ASP A 81 -1.343 15.870 2.529 1.00 10.60 C ATOM 1216 O ASP A 81 -1.621 15.331 3.600 1.00 11.03 O ATOM 1217 CB ASP A 81 0.699 17.090 3.305 1.00 10.60 C ATOM 1218 CG ASP A 81 1.367 18.438 3.518 1.00 11.07 C ATOM 1219 OD1 ASP A 81 1.994 18.953 2.563 1.00 11.19 O ATOM 1220 OD2 ASP A 81 1.269 18.993 4.631 1.00 11.50 O ATOM 0 H ASP A 81 -1.276 18.459 4.007 1.00 9.36 H new ATOM 0 HA ASP A 81 -0.352 17.415 1.453 1.00 10.16 H new ATOM 0 HB2 ASP A 81 0.479 16.641 4.274 1.00 10.60 H new ATOM 0 HB3 ASP A 81 1.392 16.422 2.794 1.00 10.60 H new ATOM 1225 N GLY A 82 -1.702 15.372 1.356 1.00 10.72 N ATOM 1226 CA GLY A 82 -2.361 14.087 1.263 1.00 11.37 C ATOM 1227 C GLY A 82 -3.783 14.220 0.773 1.00 11.77 C ATOM 1228 O GLY A 82 -4.632 13.397 1.165 1.00 12.00 O ATOM 1229 OXT GLY A 82 -4.063 15.155 -0.005 1.00 12.03 O ATOM 0 H GLY A 82 -1.547 15.838 0.462 1.00 10.72 H new ATOM 0 HA2 GLY A 82 -1.802 13.440 0.586 1.00 11.37 H new ATOM 0 HA3 GLY A 82 -2.357 13.605 2.241 1.00 11.37 H new TER 1233 GLY A 82