USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 489 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 23 ASN : amide:sc= -2.89 K(o=-8.6,f=-10) USER MOD Set 1.2: A 43 GLN : amide:sc= -3.18 K(o=-8.6,f=-11!) USER MOD Set 1.3: A 44 ASN : amide:sc= -1.03 K(o=-8.6,f=-11!) USER MOD Set 1.4: A 47 HIS : no HD1:sc= -1.45 K(o=-8.6,f=-9.2) USER MOD Single : A 1 VAL N :NH3+ -163:sc= -0.0744 (180deg=-0.54) USER MOD Single : A 5 SER OG : rot -45:sc= 0.496 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0964 X(o=-0.096,f=-0.34) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.68) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= -0.726 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.0395 K(o=-0.039,f=-0.56) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -130:sc= -0.998 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 155:sc= -0.235 (180deg=-1.1) USER MOD Single : A 62 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.446 -6.458 1.255 1.00 63.02 N ATOM 2 CA VAL A 1 -2.663 -5.517 2.347 1.00 23.12 C ATOM 3 C VAL A 1 -3.830 -5.954 3.225 1.00 24.24 C ATOM 4 O VAL A 1 -4.998 -5.762 2.889 1.00 72.11 O ATOM 5 CB VAL A 1 -2.936 -4.097 1.818 1.00 14.44 C ATOM 6 CG1 VAL A 1 -3.117 -3.123 2.973 1.00 54.44 C ATOM 7 CG2 VAL A 1 -1.811 -3.644 0.900 1.00 71.51 C ATOM 0 H1 VAL A 1 -1.499 -6.310 0.852 1.00 63.02 H new ATOM 0 H2 VAL A 1 -2.521 -7.431 1.615 1.00 63.02 H new ATOM 0 H3 VAL A 1 -3.163 -6.305 0.517 1.00 63.02 H new ATOM 0 HA VAL A 1 -1.749 -5.506 2.941 1.00 23.12 H new ATOM 0 HB VAL A 1 -3.860 -4.115 1.240 1.00 14.44 H new ATOM 0 HG11 VAL A 1 -3.309 -2.125 2.580 1.00 54.44 H new ATOM 0 HG12 VAL A 1 -3.960 -3.440 3.587 1.00 54.44 H new ATOM 0 HG13 VAL A 1 -2.212 -3.106 3.580 1.00 54.44 H new ATOM 0 HG21 VAL A 1 -2.021 -2.638 0.536 1.00 71.51 H new ATOM 0 HG22 VAL A 1 -0.871 -3.641 1.451 1.00 71.51 H new ATOM 0 HG23 VAL A 1 -1.734 -4.327 0.054 1.00 71.51 H new ATOM 17 N PRO A 2 -3.508 -6.557 4.380 1.00 51.51 N ATOM 18 CA PRO A 2 -4.516 -7.033 5.332 1.00 40.12 C ATOM 19 C PRO A 2 -5.250 -5.887 6.020 1.00 31.45 C ATOM 20 O PRO A 2 -4.629 -5.014 6.627 1.00 33.41 O ATOM 21 CB PRO A 2 -3.695 -7.830 6.349 1.00 40.24 C ATOM 22 CG PRO A 2 -2.328 -7.243 6.275 1.00 3.30 C ATOM 23 CD PRO A 2 -2.136 -6.818 4.845 1.00 23.33 C ATOM 0 HA PRO A 2 -5.296 -7.616 4.843 1.00 40.12 H new ATOM 0 HB2 PRO A 2 -4.111 -7.739 7.352 1.00 40.24 H new ATOM 0 HB3 PRO A 2 -3.684 -8.892 6.104 1.00 40.24 H new ATOM 0 HG2 PRO A 2 -2.231 -6.393 6.951 1.00 3.30 H new ATOM 0 HG3 PRO A 2 -1.574 -7.972 6.570 1.00 3.30 H new ATOM 0 HD2 PRO A 2 -1.510 -5.928 4.771 1.00 23.33 H new ATOM 0 HD3 PRO A 2 -1.653 -7.597 4.255 1.00 23.33 H new ATOM 31 N VAL A 3 -6.576 -5.897 5.923 1.00 2.21 N ATOM 32 CA VAL A 3 -7.395 -4.859 6.538 1.00 21.22 C ATOM 33 C VAL A 3 -8.620 -5.458 7.219 1.00 32.15 C ATOM 34 O VAL A 3 -9.495 -4.735 7.694 1.00 73.12 O ATOM 35 CB VAL A 3 -7.855 -3.819 5.500 1.00 14.42 C ATOM 36 CG1 VAL A 3 -8.952 -4.394 4.617 1.00 21.40 C ATOM 37 CG2 VAL A 3 -8.328 -2.549 6.192 1.00 35.45 C ATOM 0 H VAL A 3 -7.106 -6.612 5.425 1.00 2.21 H new ATOM 0 HA VAL A 3 -6.773 -4.365 7.285 1.00 21.22 H new ATOM 0 HB VAL A 3 -7.006 -3.566 4.865 1.00 14.42 H new ATOM 0 HG11 VAL A 3 -9.264 -3.644 3.890 1.00 21.40 H new ATOM 0 HG12 VAL A 3 -8.575 -5.272 4.093 1.00 21.40 H new ATOM 0 HG13 VAL A 3 -9.804 -4.678 5.234 1.00 21.40 H new ATOM 0 HG21 VAL A 3 -8.649 -1.825 5.443 1.00 35.45 H new ATOM 0 HG22 VAL A 3 -9.163 -2.784 6.852 1.00 35.45 H new ATOM 0 HG23 VAL A 3 -7.511 -2.127 6.777 1.00 35.45 H new ATOM 47 N GLY A 4 -8.676 -6.786 7.265 1.00 42.23 N ATOM 48 CA GLY A 4 -9.798 -7.460 7.890 1.00 31.45 C ATOM 49 C GLY A 4 -11.085 -7.293 7.107 1.00 30.22 C ATOM 50 O GLY A 4 -12.160 -7.664 7.579 1.00 24.42 O ATOM 0 H GLY A 4 -7.964 -7.407 6.880 1.00 42.23 H new ATOM 0 HA2 GLY A 4 -9.571 -8.522 7.988 1.00 31.45 H new ATOM 0 HA3 GLY A 4 -9.937 -7.069 8.898 1.00 31.45 H new ATOM 54 N SER A 5 -10.977 -6.731 5.907 1.00 30.44 N ATOM 55 CA SER A 5 -12.142 -6.511 5.059 1.00 14.41 C ATOM 56 C SER A 5 -13.257 -5.818 5.837 1.00 11.20 C ATOM 57 O SER A 5 -14.440 -6.042 5.580 1.00 31.14 O ATOM 58 CB SER A 5 -12.648 -7.840 4.495 1.00 13.33 C ATOM 59 OG SER A 5 -13.638 -7.629 3.503 1.00 62.11 O ATOM 0 H SER A 5 -10.095 -6.420 5.501 1.00 30.44 H new ATOM 0 HA SER A 5 -11.843 -5.865 4.234 1.00 14.41 H new ATOM 0 HB2 SER A 5 -11.815 -8.399 4.069 1.00 13.33 H new ATOM 0 HB3 SER A 5 -13.060 -8.447 5.301 1.00 13.33 H new ATOM 0 HG SER A 5 -14.280 -6.959 3.819 1.00 62.11 H new ATOM 65 N ASP A 6 -12.870 -4.975 6.789 1.00 74.35 N ATOM 66 CA ASP A 6 -13.836 -4.248 7.604 1.00 1.03 C ATOM 67 C ASP A 6 -13.502 -2.760 7.644 1.00 22.14 C ATOM 68 O ASP A 6 -14.393 -1.911 7.603 1.00 70.43 O ATOM 69 CB ASP A 6 -13.866 -4.815 9.024 1.00 24.24 C ATOM 70 CG ASP A 6 -15.221 -4.653 9.684 1.00 2.24 C ATOM 71 OD1 ASP A 6 -15.628 -3.497 9.925 1.00 33.41 O ATOM 72 OD2 ASP A 6 -15.873 -5.681 9.961 1.00 34.21 O ATOM 0 H ASP A 6 -11.895 -4.779 7.015 1.00 74.35 H new ATOM 0 HA ASP A 6 -14.820 -4.369 7.152 1.00 1.03 H new ATOM 0 HB2 ASP A 6 -13.603 -5.872 8.995 1.00 24.24 H new ATOM 0 HB3 ASP A 6 -13.109 -4.315 9.628 1.00 24.24 H new ATOM 77 N CYS A 7 -12.212 -2.450 7.727 1.00 72.52 N ATOM 78 CA CYS A 7 -11.759 -1.066 7.774 1.00 12.44 C ATOM 79 C CYS A 7 -11.498 -0.530 6.369 1.00 25.35 C ATOM 80 O CYS A 7 -11.139 -1.284 5.465 1.00 54.41 O ATOM 81 CB CYS A 7 -10.490 -0.951 8.620 1.00 24.04 C ATOM 82 SG CYS A 7 -9.961 0.763 8.939 1.00 21.25 S ATOM 0 H CYS A 7 -11.462 -3.140 7.763 1.00 72.52 H new ATOM 0 HA CYS A 7 -12.547 -0.468 8.231 1.00 12.44 H new ATOM 0 HB2 CYS A 7 -10.655 -1.452 9.574 1.00 24.04 H new ATOM 0 HB3 CYS A 7 -9.682 -1.482 8.117 1.00 24.04 H new ATOM 87 N GLU A 8 -11.679 0.775 6.196 1.00 0.22 N ATOM 88 CA GLU A 8 -11.463 1.411 4.902 1.00 61.44 C ATOM 89 C GLU A 8 -10.363 2.465 4.990 1.00 61.43 C ATOM 90 O GLU A 8 -10.589 3.600 5.408 1.00 44.30 O ATOM 91 CB GLU A 8 -12.759 2.051 4.400 1.00 20.12 C ATOM 92 CG GLU A 8 -13.413 2.976 5.413 1.00 24.32 C ATOM 93 CD GLU A 8 -14.663 2.377 6.028 1.00 4.03 C ATOM 94 OE1 GLU A 8 -14.531 1.576 6.977 1.00 22.14 O ATOM 95 OE2 GLU A 8 -15.772 2.709 5.561 1.00 21.01 O ATOM 0 H GLU A 8 -11.975 1.412 6.935 1.00 0.22 H new ATOM 0 HA GLU A 8 -11.149 0.642 4.196 1.00 61.44 H new ATOM 0 HB2 GLU A 8 -12.548 2.613 3.490 1.00 20.12 H new ATOM 0 HB3 GLU A 8 -13.463 1.263 4.132 1.00 20.12 H new ATOM 0 HG2 GLU A 8 -12.698 3.207 6.203 1.00 24.32 H new ATOM 0 HG3 GLU A 8 -13.667 3.918 4.928 1.00 24.32 H new ATOM 102 N PRO A 9 -9.143 2.081 4.587 1.00 64.42 N ATOM 103 CA PRO A 9 -7.983 2.977 4.610 1.00 23.24 C ATOM 104 C PRO A 9 -8.085 4.085 3.568 1.00 14.23 C ATOM 105 O PRO A 9 -8.091 3.822 2.365 1.00 12.44 O ATOM 106 CB PRO A 9 -6.810 2.047 4.289 1.00 43.42 C ATOM 107 CG PRO A 9 -7.416 0.924 3.520 1.00 1.34 C ATOM 108 CD PRO A 9 -8.801 0.742 4.077 1.00 51.14 C ATOM 0 HA PRO A 9 -7.886 3.494 5.565 1.00 23.24 H new ATOM 0 HB2 PRO A 9 -6.046 2.560 3.705 1.00 43.42 H new ATOM 0 HB3 PRO A 9 -6.328 1.689 5.199 1.00 43.42 H new ATOM 0 HG2 PRO A 9 -7.451 1.154 2.455 1.00 1.34 H new ATOM 0 HG3 PRO A 9 -6.828 0.013 3.631 1.00 1.34 H new ATOM 0 HD2 PRO A 9 -9.502 0.413 3.310 1.00 51.14 H new ATOM 0 HD3 PRO A 9 -8.820 -0.007 4.869 1.00 51.14 H new ATOM 116 N LYS A 10 -8.166 5.326 4.037 1.00 63.01 N ATOM 117 CA LYS A 10 -8.266 6.476 3.146 1.00 33.20 C ATOM 118 C LYS A 10 -7.590 7.699 3.758 1.00 74.23 C ATOM 119 O LYS A 10 -7.831 8.830 3.335 1.00 50.42 O ATOM 120 CB LYS A 10 -9.734 6.788 2.846 1.00 32.22 C ATOM 121 CG LYS A 10 -10.622 6.776 4.078 1.00 14.52 C ATOM 122 CD LYS A 10 -11.946 7.476 3.818 1.00 71.42 C ATOM 123 CE LYS A 10 -12.185 8.604 4.810 1.00 72.33 C ATOM 124 NZ LYS A 10 -12.591 8.090 6.147 1.00 33.40 N ATOM 0 H LYS A 10 -8.164 5.561 5.030 1.00 63.01 H new ATOM 0 HA LYS A 10 -7.756 6.229 2.215 1.00 33.20 H new ATOM 0 HB2 LYS A 10 -9.799 7.767 2.371 1.00 32.22 H new ATOM 0 HB3 LYS A 10 -10.112 6.060 2.129 1.00 32.22 H new ATOM 0 HG2 LYS A 10 -10.808 5.746 4.384 1.00 14.52 H new ATOM 0 HG3 LYS A 10 -10.106 7.266 4.904 1.00 14.52 H new ATOM 0 HD2 LYS A 10 -11.955 7.874 2.803 1.00 71.42 H new ATOM 0 HD3 LYS A 10 -12.760 6.754 3.884 1.00 71.42 H new ATOM 0 HE2 LYS A 10 -11.277 9.198 4.910 1.00 72.33 H new ATOM 0 HE3 LYS A 10 -12.959 9.268 4.426 1.00 72.33 H new ATOM 0 HZ1 LYS A 10 -12.744 8.889 6.794 1.00 33.40 H new ATOM 0 HZ2 LYS A 10 -13.472 7.544 6.056 1.00 33.40 H new ATOM 0 HZ3 LYS A 10 -11.841 7.477 6.526 1.00 33.40 H new ATOM 138 N LEU A 11 -6.743 7.465 4.754 1.00 72.52 N ATOM 139 CA LEU A 11 -6.031 8.547 5.423 1.00 43.41 C ATOM 140 C LEU A 11 -5.116 8.004 6.516 1.00 35.12 C ATOM 141 O LEU A 11 -5.584 7.512 7.544 1.00 70.44 O ATOM 142 CB LEU A 11 -7.024 9.544 6.022 1.00 52.41 C ATOM 143 CG LEU A 11 -6.455 10.526 7.046 1.00 4.25 C ATOM 144 CD1 LEU A 11 -6.912 11.944 6.739 1.00 22.30 C ATOM 145 CD2 LEU A 11 -6.866 10.125 8.456 1.00 40.14 C ATOM 0 H LEU A 11 -6.533 6.535 5.116 1.00 72.52 H new ATOM 0 HA LEU A 11 -5.416 9.057 4.681 1.00 43.41 H new ATOM 0 HB2 LEU A 11 -7.469 10.116 5.208 1.00 52.41 H new ATOM 0 HB3 LEU A 11 -7.830 8.983 6.495 1.00 52.41 H new ATOM 0 HG LEU A 11 -5.367 10.496 6.983 1.00 4.25 H new ATOM 0 HD11 LEU A 11 -6.497 12.628 7.479 1.00 22.30 H new ATOM 0 HD12 LEU A 11 -6.567 12.230 5.746 1.00 22.30 H new ATOM 0 HD13 LEU A 11 -8.000 11.991 6.772 1.00 22.30 H new ATOM 0 HD21 LEU A 11 -6.452 10.835 9.172 1.00 40.14 H new ATOM 0 HD22 LEU A 11 -7.953 10.125 8.532 1.00 40.14 H new ATOM 0 HD23 LEU A 11 -6.487 9.127 8.675 1.00 40.14 H new ATOM 157 N CYS A 12 -3.811 8.098 6.289 1.00 4.24 N ATOM 158 CA CYS A 12 -2.830 7.618 7.255 1.00 45.11 C ATOM 159 C CYS A 12 -1.455 8.221 6.979 1.00 20.33 C ATOM 160 O CYS A 12 -1.274 8.972 6.020 1.00 33.13 O ATOM 161 CB CYS A 12 -2.747 6.091 7.213 1.00 62.11 C ATOM 162 SG CYS A 12 -2.005 5.428 5.687 1.00 40.22 S ATOM 0 H CYS A 12 -3.408 8.502 5.444 1.00 4.24 H new ATOM 0 HA CYS A 12 -3.152 7.931 8.248 1.00 45.11 H new ATOM 0 HB2 CYS A 12 -2.164 5.746 8.067 1.00 62.11 H new ATOM 0 HB3 CYS A 12 -3.750 5.680 7.325 1.00 62.11 H new ATOM 167 N THR A 13 -0.487 7.886 7.827 1.00 32.31 N ATOM 168 CA THR A 13 0.871 8.393 7.676 1.00 14.53 C ATOM 169 C THR A 13 1.881 7.254 7.625 1.00 24.42 C ATOM 170 O THR A 13 1.728 6.245 8.313 1.00 61.53 O ATOM 171 CB THR A 13 1.245 9.346 8.828 1.00 64.43 C ATOM 172 OG1 THR A 13 0.149 9.465 9.741 1.00 21.02 O ATOM 173 CG2 THR A 13 1.619 10.720 8.293 1.00 11.15 C ATOM 0 H THR A 13 -0.619 7.265 8.626 1.00 32.31 H new ATOM 0 HA THR A 13 0.901 8.942 6.735 1.00 14.53 H new ATOM 0 HB THR A 13 2.107 8.930 9.350 1.00 64.43 H new ATOM 0 HG1 THR A 13 0.395 10.071 10.471 1.00 21.02 H new ATOM 0 HG21 THR A 13 1.879 11.376 9.124 1.00 11.15 H new ATOM 0 HG22 THR A 13 2.473 10.629 7.622 1.00 11.15 H new ATOM 0 HG23 THR A 13 0.773 11.141 7.749 1.00 11.15 H new ATOM 181 N MET A 14 2.915 7.422 6.807 1.00 70.31 N ATOM 182 CA MET A 14 3.953 6.406 6.668 1.00 15.33 C ATOM 183 C MET A 14 4.895 6.425 7.867 1.00 4.32 C ATOM 184 O MET A 14 5.088 7.463 8.501 1.00 43.24 O ATOM 185 CB MET A 14 4.744 6.628 5.378 1.00 4.53 C ATOM 186 CG MET A 14 5.716 7.795 5.455 1.00 23.21 C ATOM 187 SD MET A 14 7.393 7.276 5.869 1.00 73.10 S ATOM 188 CE MET A 14 8.097 8.824 6.430 1.00 24.15 C ATOM 0 H MET A 14 3.057 8.251 6.231 1.00 70.31 H new ATOM 0 HA MET A 14 3.469 5.430 6.624 1.00 15.33 H new ATOM 0 HB2 MET A 14 5.298 5.720 5.140 1.00 4.53 H new ATOM 0 HB3 MET A 14 4.046 6.800 4.559 1.00 4.53 H new ATOM 0 HG2 MET A 14 5.727 8.317 4.498 1.00 23.21 H new ATOM 0 HG3 MET A 14 5.365 8.506 6.202 1.00 23.21 H new ATOM 0 HE1 MET A 14 9.135 8.667 6.722 1.00 24.15 H new ATOM 0 HE2 MET A 14 8.054 9.557 5.624 1.00 24.15 H new ATOM 0 HE3 MET A 14 7.531 9.192 7.286 1.00 24.15 H new ATOM 198 N ASP A 15 5.479 5.272 8.173 1.00 4.11 N ATOM 199 CA ASP A 15 6.403 5.157 9.296 1.00 71.21 C ATOM 200 C ASP A 15 7.031 3.768 9.342 1.00 24.41 C ATOM 201 O ASP A 15 6.722 2.907 8.517 1.00 22.20 O ATOM 202 CB ASP A 15 5.679 5.446 10.611 1.00 15.54 C ATOM 203 CG ASP A 15 6.473 6.364 11.520 1.00 22.41 C ATOM 204 OD1 ASP A 15 7.704 6.465 11.332 1.00 31.33 O ATOM 205 OD2 ASP A 15 5.864 6.981 12.419 1.00 63.05 O ATOM 0 H ASP A 15 5.329 4.404 7.659 1.00 4.11 H new ATOM 0 HA ASP A 15 7.197 5.891 9.158 1.00 71.21 H new ATOM 0 HB2 ASP A 15 4.711 5.899 10.397 1.00 15.54 H new ATOM 0 HB3 ASP A 15 5.484 4.507 11.129 1.00 15.54 H new ATOM 210 N LEU A 16 7.916 3.556 10.311 1.00 75.13 N ATOM 211 CA LEU A 16 8.589 2.271 10.464 1.00 1.13 C ATOM 212 C LEU A 16 8.388 1.715 11.871 1.00 51.54 C ATOM 213 O LEU A 16 9.334 1.254 12.509 1.00 44.43 O ATOM 214 CB LEU A 16 10.083 2.418 10.171 1.00 62.14 C ATOM 215 CG LEU A 16 10.866 3.331 11.114 1.00 2.33 C ATOM 216 CD1 LEU A 16 12.335 2.940 11.139 1.00 25.21 C ATOM 217 CD2 LEU A 16 10.707 4.787 10.701 1.00 2.21 C ATOM 0 H LEU A 16 8.184 4.257 11.002 1.00 75.13 H new ATOM 0 HA LEU A 16 8.152 1.572 9.751 1.00 1.13 H new ATOM 0 HB2 LEU A 16 10.537 1.427 10.197 1.00 62.14 H new ATOM 0 HB3 LEU A 16 10.198 2.795 9.155 1.00 62.14 H new ATOM 0 HG LEU A 16 10.463 3.213 12.120 1.00 2.33 H new ATOM 0 HD11 LEU A 16 12.876 3.601 11.816 1.00 25.21 H new ATOM 0 HD12 LEU A 16 12.432 1.910 11.483 1.00 25.21 H new ATOM 0 HD13 LEU A 16 12.752 3.028 10.136 1.00 25.21 H new ATOM 0 HD21 LEU A 16 11.271 5.423 11.384 1.00 2.21 H new ATOM 0 HD22 LEU A 16 11.083 4.921 9.687 1.00 2.21 H new ATOM 0 HD23 LEU A 16 9.653 5.062 10.737 1.00 2.21 H new ATOM 229 N VAL A 17 7.148 1.761 12.347 1.00 31.34 N ATOM 230 CA VAL A 17 6.821 1.259 13.677 1.00 63.12 C ATOM 231 C VAL A 17 6.006 -0.027 13.594 1.00 43.20 C ATOM 232 O VAL A 17 4.775 -0.014 13.621 1.00 45.21 O ATOM 233 CB VAL A 17 6.034 2.301 14.492 1.00 14.43 C ATOM 234 CG1 VAL A 17 5.849 1.829 15.927 1.00 43.45 C ATOM 235 CG2 VAL A 17 6.736 3.650 14.452 1.00 2.14 C ATOM 0 H VAL A 17 6.353 2.140 11.832 1.00 31.34 H new ATOM 0 HA VAL A 17 7.766 1.055 14.180 1.00 63.12 H new ATOM 0 HB VAL A 17 5.047 2.417 14.043 1.00 14.43 H new ATOM 0 HG11 VAL A 17 5.291 2.579 16.487 1.00 43.45 H new ATOM 0 HG12 VAL A 17 5.299 0.888 15.932 1.00 43.45 H new ATOM 0 HG13 VAL A 17 6.825 1.682 16.390 1.00 43.45 H new ATOM 0 HG21 VAL A 17 6.166 4.374 15.033 1.00 2.14 H new ATOM 0 HG22 VAL A 17 7.736 3.552 14.874 1.00 2.14 H new ATOM 0 HG23 VAL A 17 6.810 3.991 13.419 1.00 2.14 H new ATOM 245 N PRO A 18 6.707 -1.166 13.491 1.00 0.12 N ATOM 246 CA PRO A 18 6.069 -2.483 13.403 1.00 11.34 C ATOM 247 C PRO A 18 5.406 -2.894 14.713 1.00 14.14 C ATOM 248 O PRO A 18 6.077 -3.082 15.729 1.00 50.34 O ATOM 249 CB PRO A 18 7.234 -3.420 13.076 1.00 32.33 C ATOM 250 CG PRO A 18 8.439 -2.728 13.612 1.00 21.13 C ATOM 251 CD PRO A 18 8.176 -1.256 13.453 1.00 23.13 C ATOM 0 HA PRO A 18 5.270 -2.500 12.662 1.00 11.34 H new ATOM 0 HB2 PRO A 18 7.099 -4.397 13.541 1.00 32.33 H new ATOM 0 HB3 PRO A 18 7.318 -3.587 12.002 1.00 32.33 H new ATOM 0 HG2 PRO A 18 8.603 -2.984 14.659 1.00 21.13 H new ATOM 0 HG3 PRO A 18 9.335 -3.026 13.067 1.00 21.13 H new ATOM 0 HD2 PRO A 18 8.635 -0.677 14.254 1.00 23.13 H new ATOM 0 HD3 PRO A 18 8.578 -0.875 12.514 1.00 23.13 H new ATOM 259 N HIS A 19 4.084 -3.033 14.684 1.00 10.13 N ATOM 260 CA HIS A 19 3.330 -3.423 15.870 1.00 31.42 C ATOM 261 C HIS A 19 2.437 -4.625 15.575 1.00 2.02 C ATOM 262 O HIS A 19 2.263 -5.014 14.420 1.00 43.43 O ATOM 263 CB HIS A 19 2.482 -2.253 16.369 1.00 34.42 C ATOM 264 CG HIS A 19 3.113 -1.493 17.495 1.00 73.12 C ATOM 265 ND1 HIS A 19 3.626 -2.103 18.620 1.00 10.42 N ATOM 266 CD2 HIS A 19 3.314 -0.165 17.663 1.00 33.12 C ATOM 267 CE1 HIS A 19 4.114 -1.182 19.433 1.00 74.41 C ATOM 268 NE2 HIS A 19 3.937 0.002 18.875 1.00 20.13 N ATOM 0 H HIS A 19 3.513 -2.881 13.852 1.00 10.13 H new ATOM 0 HA HIS A 19 4.041 -3.703 16.647 1.00 31.42 H new ATOM 0 HB2 HIS A 19 2.296 -1.570 15.540 1.00 34.42 H new ATOM 0 HB3 HIS A 19 1.513 -2.630 16.695 1.00 34.42 H new ATOM 0 HD2 HIS A 19 3.036 0.617 16.972 1.00 33.12 H new ATOM 0 HE1 HIS A 19 4.578 -1.366 20.390 1.00 74.41 H new ATOM 0 HE2 HIS A 19 4.218 0.896 19.279 1.00 20.13 H new ATOM 276 N CYS A 20 1.874 -5.210 16.627 1.00 61.10 N ATOM 277 CA CYS A 20 1.000 -6.368 16.482 1.00 65.12 C ATOM 278 C CYS A 20 -0.467 -5.955 16.558 1.00 63.50 C ATOM 279 O CYS A 20 -0.812 -4.965 17.203 1.00 63.10 O ATOM 280 CB CYS A 20 1.307 -7.404 17.565 1.00 3.34 C ATOM 281 SG CYS A 20 3.085 -7.645 17.881 1.00 1.13 S ATOM 0 H CYS A 20 2.008 -4.901 17.590 1.00 61.10 H new ATOM 0 HA CYS A 20 1.184 -6.811 15.503 1.00 65.12 H new ATOM 0 HB2 CYS A 20 0.822 -7.099 18.492 1.00 3.34 H new ATOM 0 HB3 CYS A 20 0.868 -8.358 17.275 1.00 3.34 H new ATOM 286 N PHE A 21 -1.326 -6.722 15.895 1.00 33.11 N ATOM 287 CA PHE A 21 -2.756 -6.437 15.887 1.00 53.43 C ATOM 288 C PHE A 21 -3.557 -7.681 15.514 1.00 11.11 C ATOM 289 O PHE A 21 -3.018 -8.636 14.954 1.00 45.24 O ATOM 290 CB PHE A 21 -3.066 -5.304 14.905 1.00 30.24 C ATOM 291 CG PHE A 21 -3.498 -4.032 15.576 1.00 53.42 C ATOM 292 CD1 PHE A 21 -4.638 -4.000 16.363 1.00 22.45 C ATOM 293 CD2 PHE A 21 -2.765 -2.867 15.419 1.00 41.42 C ATOM 294 CE1 PHE A 21 -5.038 -2.830 16.981 1.00 70.43 C ATOM 295 CE2 PHE A 21 -3.160 -1.694 16.034 1.00 10.40 C ATOM 296 CZ PHE A 21 -4.298 -1.676 16.817 1.00 44.11 C ATOM 0 H PHE A 21 -1.057 -7.545 15.356 1.00 33.11 H new ATOM 0 HA PHE A 21 -3.045 -6.128 16.892 1.00 53.43 H new ATOM 0 HB2 PHE A 21 -2.181 -5.105 14.301 1.00 30.24 H new ATOM 0 HB3 PHE A 21 -3.851 -5.630 14.222 1.00 30.24 H new ATOM 0 HD1 PHE A 21 -5.221 -4.900 16.495 1.00 22.45 H new ATOM 0 HD2 PHE A 21 -1.874 -2.875 14.809 1.00 41.42 H new ATOM 0 HE1 PHE A 21 -5.929 -2.819 17.592 1.00 70.43 H new ATOM 0 HE2 PHE A 21 -2.580 -0.793 15.903 1.00 10.40 H new ATOM 0 HZ PHE A 21 -4.608 -0.761 17.300 1.00 44.11 H new ATOM 306 N LEU A 22 -4.847 -7.663 15.830 1.00 73.01 N ATOM 307 CA LEU A 22 -5.724 -8.789 15.529 1.00 32.54 C ATOM 308 C LEU A 22 -6.698 -8.438 14.409 1.00 13.35 C ATOM 309 O LEU A 22 -7.465 -7.482 14.518 1.00 11.11 O ATOM 310 CB LEU A 22 -6.498 -9.207 16.781 1.00 21.12 C ATOM 311 CG LEU A 22 -6.234 -10.624 17.291 1.00 35.24 C ATOM 312 CD1 LEU A 22 -5.389 -10.588 18.555 1.00 64.23 C ATOM 313 CD2 LEU A 22 -7.547 -11.352 17.546 1.00 5.34 C ATOM 0 H LEU A 22 -5.309 -6.881 16.295 1.00 73.01 H new ATOM 0 HA LEU A 22 -5.104 -9.622 15.197 1.00 32.54 H new ATOM 0 HB2 LEU A 22 -6.263 -8.505 17.581 1.00 21.12 H new ATOM 0 HB3 LEU A 22 -7.564 -9.109 16.574 1.00 21.12 H new ATOM 0 HG LEU A 22 -5.682 -11.168 16.525 1.00 35.24 H new ATOM 0 HD11 LEU A 22 -5.212 -11.606 18.903 1.00 64.23 H new ATOM 0 HD12 LEU A 22 -4.435 -10.106 18.341 1.00 64.23 H new ATOM 0 HD13 LEU A 22 -5.914 -10.027 19.328 1.00 64.23 H new ATOM 0 HD21 LEU A 22 -7.340 -12.359 17.908 1.00 5.34 H new ATOM 0 HD22 LEU A 22 -8.125 -10.809 18.294 1.00 5.34 H new ATOM 0 HD23 LEU A 22 -8.117 -11.410 16.619 1.00 5.34 H new ATOM 325 N ASN A 23 -6.663 -9.219 13.335 1.00 50.45 N ATOM 326 CA ASN A 23 -7.544 -8.990 12.195 1.00 70.41 C ATOM 327 C ASN A 23 -8.623 -10.066 12.118 1.00 71.24 C ATOM 328 O ASN A 23 -8.386 -11.240 12.405 1.00 14.33 O ATOM 329 CB ASN A 23 -6.736 -8.968 10.896 1.00 73.13 C ATOM 330 CG ASN A 23 -6.675 -7.585 10.277 1.00 70.14 C ATOM 331 OD1 ASN A 23 -6.814 -6.576 10.969 1.00 74.44 O ATOM 332 ND2 ASN A 23 -6.466 -7.532 8.966 1.00 21.33 N ATOM 0 H ASN A 23 -6.035 -10.016 13.230 1.00 50.45 H new ATOM 0 HA ASN A 23 -8.029 -8.023 12.330 1.00 70.41 H new ATOM 0 HB2 ASN A 23 -5.723 -9.319 11.095 1.00 73.13 H new ATOM 0 HB3 ASN A 23 -7.180 -9.663 10.183 1.00 73.13 H new ATOM 0 HD21 ASN A 23 -6.415 -6.629 8.494 1.00 21.33 H new ATOM 0 HD22 ASN A 23 -6.356 -8.394 8.432 1.00 21.33 H new ATOM 339 N PRO A 24 -9.837 -9.659 11.719 1.00 13.21 N ATOM 340 CA PRO A 24 -10.977 -10.572 11.593 1.00 21.23 C ATOM 341 C PRO A 24 -10.814 -11.545 10.431 1.00 72.52 C ATOM 342 O PRO A 24 -11.451 -12.598 10.397 1.00 10.23 O ATOM 343 CB PRO A 24 -12.159 -9.632 11.342 1.00 22.44 C ATOM 344 CG PRO A 24 -11.552 -8.414 10.736 1.00 30.32 C ATOM 345 CD PRO A 24 -10.191 -8.275 11.360 1.00 30.22 C ATOM 0 HA PRO A 24 -11.095 -11.201 12.476 1.00 21.23 H new ATOM 0 HB2 PRO A 24 -12.890 -10.085 10.672 1.00 22.44 H new ATOM 0 HB3 PRO A 24 -12.680 -9.395 12.269 1.00 22.44 H new ATOM 0 HG2 PRO A 24 -11.476 -8.513 9.653 1.00 30.32 H new ATOM 0 HG3 PRO A 24 -12.164 -7.534 10.934 1.00 30.32 H new ATOM 0 HD2 PRO A 24 -9.472 -7.844 10.663 1.00 30.22 H new ATOM 0 HD3 PRO A 24 -10.215 -7.626 12.236 1.00 30.22 H new ATOM 353 N GLU A 25 -9.957 -11.187 9.480 1.00 51.40 N ATOM 354 CA GLU A 25 -9.712 -12.030 8.316 1.00 50.44 C ATOM 355 C GLU A 25 -8.334 -12.680 8.396 1.00 71.45 C ATOM 356 O GLU A 25 -7.986 -13.527 7.572 1.00 5.30 O ATOM 357 CB GLU A 25 -9.826 -11.208 7.030 1.00 12.41 C ATOM 358 CG GLU A 25 -10.479 -11.960 5.883 1.00 43.04 C ATOM 359 CD GLU A 25 -9.511 -12.255 4.753 1.00 40.51 C ATOM 360 OE1 GLU A 25 -8.350 -12.612 5.043 1.00 12.42 O ATOM 361 OE2 GLU A 25 -9.915 -12.128 3.578 1.00 34.00 O ATOM 0 H GLU A 25 -9.421 -10.319 9.493 1.00 51.40 H new ATOM 0 HA GLU A 25 -10.466 -12.817 8.304 1.00 50.44 H new ATOM 0 HB2 GLU A 25 -10.401 -10.305 7.236 1.00 12.41 H new ATOM 0 HB3 GLU A 25 -8.830 -10.888 6.724 1.00 12.41 H new ATOM 0 HG2 GLU A 25 -10.892 -12.897 6.256 1.00 43.04 H new ATOM 0 HG3 GLU A 25 -11.314 -11.374 5.498 1.00 43.04 H new ATOM 368 N LYS A 26 -7.554 -12.279 9.393 1.00 4.30 N ATOM 369 CA LYS A 26 -6.214 -12.822 9.583 1.00 2.41 C ATOM 370 C LYS A 26 -5.982 -13.200 11.043 1.00 41.35 C ATOM 371 O LYS A 26 -5.915 -14.379 11.385 1.00 25.40 O ATOM 372 CB LYS A 26 -5.161 -11.805 9.135 1.00 31.21 C ATOM 373 CG LYS A 26 -5.466 -11.165 7.792 1.00 72.43 C ATOM 374 CD LYS A 26 -4.289 -11.282 6.838 1.00 3.44 C ATOM 375 CE LYS A 26 -4.026 -12.729 6.451 1.00 51.22 C ATOM 376 NZ LYS A 26 -3.063 -12.834 5.320 1.00 23.12 N ATOM 0 H LYS A 26 -7.827 -11.579 10.083 1.00 4.30 H new ATOM 0 HA LYS A 26 -6.124 -13.722 8.974 1.00 2.41 H new ATOM 0 HB2 LYS A 26 -5.079 -11.023 9.890 1.00 31.21 H new ATOM 0 HB3 LYS A 26 -4.191 -12.299 9.081 1.00 31.21 H new ATOM 0 HG2 LYS A 26 -6.341 -11.642 7.351 1.00 72.43 H new ATOM 0 HG3 LYS A 26 -5.715 -10.114 7.937 1.00 72.43 H new ATOM 0 HD2 LYS A 26 -4.487 -10.695 5.941 1.00 3.44 H new ATOM 0 HD3 LYS A 26 -3.398 -10.861 7.305 1.00 3.44 H new ATOM 0 HE2 LYS A 26 -3.635 -13.270 7.313 1.00 51.22 H new ATOM 0 HE3 LYS A 26 -4.965 -13.207 6.174 1.00 51.22 H new ATOM 0 HZ1 LYS A 26 -2.910 -13.836 5.086 1.00 23.12 H new ATOM 0 HZ2 LYS A 26 -3.447 -12.339 4.490 1.00 23.12 H new ATOM 0 HZ3 LYS A 26 -2.158 -12.400 5.593 1.00 23.12 H new ATOM 390 N GLY A 27 -5.862 -12.190 11.899 1.00 2.21 N ATOM 391 CA GLY A 27 -5.640 -12.438 13.312 1.00 53.32 C ATOM 392 C GLY A 27 -4.318 -11.879 13.798 1.00 1.11 C ATOM 393 O GLY A 27 -3.987 -10.724 13.527 1.00 71.34 O ATOM 0 H GLY A 27 -5.914 -11.205 11.640 1.00 2.21 H new ATOM 0 HA2 GLY A 27 -6.452 -11.994 13.888 1.00 53.32 H new ATOM 0 HA3 GLY A 27 -5.667 -13.512 13.498 1.00 53.32 H new ATOM 397 N ILE A 28 -3.561 -12.698 14.520 1.00 62.22 N ATOM 398 CA ILE A 28 -2.268 -12.278 15.045 1.00 24.43 C ATOM 399 C ILE A 28 -1.302 -11.932 13.917 1.00 0.11 C ATOM 400 O ILE A 28 -0.647 -12.809 13.354 1.00 32.44 O ATOM 401 CB ILE A 28 -1.637 -13.371 15.928 1.00 20.42 C ATOM 402 CG1 ILE A 28 -0.188 -13.012 16.265 1.00 34.44 C ATOM 403 CG2 ILE A 28 -1.705 -14.721 15.230 1.00 70.24 C ATOM 404 CD1 ILE A 28 -0.026 -11.616 16.824 1.00 33.24 C ATOM 0 H ILE A 28 -3.821 -13.656 14.755 1.00 62.22 H new ATOM 0 HA ILE A 28 -2.448 -11.390 15.652 1.00 24.43 H new ATOM 0 HB ILE A 28 -2.201 -13.436 16.858 1.00 20.42 H new ATOM 0 HG12 ILE A 28 0.197 -13.731 16.988 1.00 34.44 H new ATOM 0 HG13 ILE A 28 0.420 -13.107 15.365 1.00 34.44 H new ATOM 0 HG21 ILE A 28 -1.255 -15.483 15.867 1.00 70.24 H new ATOM 0 HG22 ILE A 28 -2.746 -14.978 15.036 1.00 70.24 H new ATOM 0 HG23 ILE A 28 -1.162 -14.670 14.286 1.00 70.24 H new ATOM 0 HD11 ILE A 28 1.026 -11.430 17.040 1.00 33.24 H new ATOM 0 HD12 ILE A 28 -0.381 -10.888 16.094 1.00 33.24 H new ATOM 0 HD13 ILE A 28 -0.607 -11.522 17.742 1.00 33.24 H new ATOM 416 N VAL A 29 -1.217 -10.646 13.592 1.00 11.33 N ATOM 417 CA VAL A 29 -0.329 -10.182 12.533 1.00 0.21 C ATOM 418 C VAL A 29 0.442 -8.940 12.967 1.00 53.12 C ATOM 419 O VAL A 29 -0.066 -8.115 13.727 1.00 24.21 O ATOM 420 CB VAL A 29 -1.110 -9.864 11.245 1.00 55.45 C ATOM 421 CG1 VAL A 29 -0.159 -9.465 10.127 1.00 25.40 C ATOM 422 CG2 VAL A 29 -1.963 -11.054 10.831 1.00 2.12 C ATOM 0 H VAL A 29 -1.753 -9.907 14.047 1.00 11.33 H new ATOM 0 HA VAL A 29 0.374 -10.991 12.332 1.00 0.21 H new ATOM 0 HB VAL A 29 -1.773 -9.022 11.443 1.00 55.45 H new ATOM 0 HG11 VAL A 29 -0.730 -9.244 9.225 1.00 25.40 H new ATOM 0 HG12 VAL A 29 0.403 -8.581 10.426 1.00 25.40 H new ATOM 0 HG13 VAL A 29 0.532 -10.284 9.927 1.00 25.40 H new ATOM 0 HG21 VAL A 29 -2.508 -10.811 9.919 1.00 2.12 H new ATOM 0 HG22 VAL A 29 -1.321 -11.917 10.652 1.00 2.12 H new ATOM 0 HG23 VAL A 29 -2.672 -11.288 11.626 1.00 2.12 H new ATOM 432 N VAL A 30 1.671 -8.812 12.478 1.00 61.23 N ATOM 433 CA VAL A 30 2.512 -7.670 12.813 1.00 4.41 C ATOM 434 C VAL A 30 3.002 -6.960 11.556 1.00 53.41 C ATOM 435 O VAL A 30 3.506 -7.593 10.628 1.00 12.13 O ATOM 436 CB VAL A 30 3.730 -8.097 13.655 1.00 54.23 C ATOM 437 CG1 VAL A 30 4.463 -6.877 14.191 1.00 40.22 C ATOM 438 CG2 VAL A 30 3.297 -9.011 14.791 1.00 13.21 C ATOM 0 H VAL A 30 2.106 -9.486 11.848 1.00 61.23 H new ATOM 0 HA VAL A 30 1.897 -6.986 13.397 1.00 4.41 H new ATOM 0 HB VAL A 30 4.417 -8.651 13.015 1.00 54.23 H new ATOM 0 HG11 VAL A 30 5.320 -7.198 14.783 1.00 40.22 H new ATOM 0 HG12 VAL A 30 4.807 -6.264 13.358 1.00 40.22 H new ATOM 0 HG13 VAL A 30 3.788 -6.293 14.817 1.00 40.22 H new ATOM 0 HG21 VAL A 30 4.169 -9.303 15.376 1.00 13.21 H new ATOM 0 HG22 VAL A 30 2.590 -8.485 15.432 1.00 13.21 H new ATOM 0 HG23 VAL A 30 2.821 -9.901 14.380 1.00 13.21 H new ATOM 448 N VAL A 31 2.850 -5.639 11.532 1.00 61.24 N ATOM 449 CA VAL A 31 3.278 -4.841 10.389 1.00 70.43 C ATOM 450 C VAL A 31 3.677 -3.434 10.819 1.00 23.52 C ATOM 451 O VAL A 31 3.232 -2.941 11.856 1.00 43.11 O ATOM 452 CB VAL A 31 2.169 -4.745 9.325 1.00 74.25 C ATOM 453 CG1 VAL A 31 2.080 -6.037 8.527 1.00 64.34 C ATOM 454 CG2 VAL A 31 0.833 -4.419 9.976 1.00 41.14 C ATOM 0 H VAL A 31 2.434 -5.099 12.291 1.00 61.24 H new ATOM 0 HA VAL A 31 4.143 -5.345 9.958 1.00 70.43 H new ATOM 0 HB VAL A 31 2.420 -3.938 8.637 1.00 74.25 H new ATOM 0 HG11 VAL A 31 1.291 -5.950 7.780 1.00 64.34 H new ATOM 0 HG12 VAL A 31 3.032 -6.223 8.029 1.00 64.34 H new ATOM 0 HG13 VAL A 31 1.854 -6.865 9.199 1.00 64.34 H new ATOM 0 HG21 VAL A 31 0.061 -4.355 9.209 1.00 41.14 H new ATOM 0 HG22 VAL A 31 0.574 -5.203 10.687 1.00 41.14 H new ATOM 0 HG23 VAL A 31 0.906 -3.465 10.498 1.00 41.14 H new ATOM 464 N HIS A 32 4.520 -2.792 10.016 1.00 74.41 N ATOM 465 CA HIS A 32 4.979 -1.440 10.313 1.00 31.21 C ATOM 466 C HIS A 32 4.308 -0.424 9.394 1.00 61.24 C ATOM 467 O HIS A 32 3.955 -0.738 8.258 1.00 63.34 O ATOM 468 CB HIS A 32 6.498 -1.352 10.168 1.00 4.41 C ATOM 469 CG HIS A 32 7.015 -1.955 8.898 1.00 0.42 C ATOM 470 ND1 HIS A 32 6.814 -1.386 7.658 1.00 14.45 N ATOM 471 CD2 HIS A 32 7.731 -3.083 8.681 1.00 55.21 C ATOM 472 CE1 HIS A 32 7.381 -2.139 6.733 1.00 3.43 C ATOM 473 NE2 HIS A 32 7.945 -3.175 7.328 1.00 41.33 N ATOM 0 H HIS A 32 4.899 -3.186 9.155 1.00 74.41 H new ATOM 0 HA HIS A 32 4.706 -1.208 11.342 1.00 31.21 H new ATOM 0 HB2 HIS A 32 6.799 -0.305 10.212 1.00 4.41 H new ATOM 0 HB3 HIS A 32 6.965 -1.854 11.015 1.00 4.41 H new ATOM 0 HD2 HIS A 32 8.071 -3.781 9.432 1.00 55.21 H new ATOM 0 HE1 HIS A 32 7.383 -1.942 5.671 1.00 3.43 H new ATOM 0 HE2 HIS A 32 8.457 -3.922 6.858 1.00 41.33 H new ATOM 481 N GLY A 33 4.135 0.796 9.894 1.00 74.44 N ATOM 482 CA GLY A 33 3.506 1.838 9.104 1.00 11.41 C ATOM 483 C GLY A 33 2.256 2.389 9.761 1.00 11.23 C ATOM 484 O GLY A 33 1.374 1.633 10.167 1.00 64.34 O ATOM 0 H GLY A 33 4.419 1.081 10.831 1.00 74.44 H new ATOM 0 HA2 GLY A 33 4.217 2.649 8.946 1.00 11.41 H new ATOM 0 HA3 GLY A 33 3.251 1.441 8.121 1.00 11.41 H new ATOM 488 N GLY A 34 2.179 3.712 9.869 1.00 44.31 N ATOM 489 CA GLY A 34 1.025 4.341 10.484 1.00 2.02 C ATOM 490 C GLY A 34 -0.284 3.844 9.903 1.00 1.44 C ATOM 491 O GLY A 34 -1.306 3.818 10.590 1.00 62.42 O ATOM 0 H GLY A 34 2.896 4.360 9.541 1.00 44.31 H new ATOM 0 HA2 GLY A 34 1.039 4.149 11.557 1.00 2.02 H new ATOM 0 HA3 GLY A 34 1.091 5.421 10.353 1.00 2.02 H new ATOM 495 N CYS A 35 -0.255 3.451 8.634 1.00 0.44 N ATOM 496 CA CYS A 35 -1.448 2.955 7.960 1.00 53.33 C ATOM 497 C CYS A 35 -1.962 1.683 8.628 1.00 64.13 C ATOM 498 O CYS A 35 -3.154 1.550 8.899 1.00 15.13 O ATOM 499 CB CYS A 35 -1.150 2.685 6.484 1.00 62.23 C ATOM 500 SG CYS A 35 -2.263 3.549 5.329 1.00 31.14 S ATOM 0 H CYS A 35 0.582 3.467 8.052 1.00 0.44 H new ATOM 0 HA CYS A 35 -2.221 3.720 8.034 1.00 53.33 H new ATOM 0 HB2 CYS A 35 -0.123 2.982 6.272 1.00 62.23 H new ATOM 0 HB3 CYS A 35 -1.216 1.612 6.302 1.00 62.23 H new ATOM 505 N ALA A 36 -1.052 0.750 8.890 1.00 43.44 N ATOM 506 CA ALA A 36 -1.411 -0.510 9.528 1.00 52.15 C ATOM 507 C ALA A 36 -1.959 -0.278 10.932 1.00 41.24 C ATOM 508 O ALA A 36 -2.834 -1.009 11.397 1.00 70.54 O ATOM 509 CB ALA A 36 -0.208 -1.439 9.575 1.00 24.54 C ATOM 0 H ALA A 36 -0.060 0.844 8.670 1.00 43.44 H new ATOM 0 HA ALA A 36 -2.195 -0.979 8.934 1.00 52.15 H new ATOM 0 HB1 ALA A 36 -0.491 -2.376 10.054 1.00 24.54 H new ATOM 0 HB2 ALA A 36 0.137 -1.640 8.561 1.00 24.54 H new ATOM 0 HB3 ALA A 36 0.593 -0.968 10.144 1.00 24.54 H new ATOM 515 N LEU A 37 -1.439 0.743 11.603 1.00 3.51 N ATOM 516 CA LEU A 37 -1.875 1.072 12.956 1.00 74.23 C ATOM 517 C LEU A 37 -3.219 1.793 12.934 1.00 35.31 C ATOM 518 O LEU A 37 -4.084 1.541 13.773 1.00 21.44 O ATOM 519 CB LEU A 37 -0.828 1.942 13.654 1.00 75.42 C ATOM 520 CG LEU A 37 -1.009 2.131 15.160 1.00 33.44 C ATOM 521 CD1 LEU A 37 -0.589 0.876 15.910 1.00 75.31 C ATOM 522 CD2 LEU A 37 -0.216 3.335 15.646 1.00 64.31 C ATOM 0 H LEU A 37 -0.714 1.358 11.233 1.00 3.51 H new ATOM 0 HA LEU A 37 -1.992 0.141 13.510 1.00 74.23 H new ATOM 0 HB2 LEU A 37 0.155 1.504 13.478 1.00 75.42 H new ATOM 0 HB3 LEU A 37 -0.828 2.925 13.182 1.00 75.42 H new ATOM 0 HG LEU A 37 -2.065 2.312 15.359 1.00 33.44 H new ATOM 0 HD11 LEU A 37 -0.725 1.029 16.981 1.00 75.31 H new ATOM 0 HD12 LEU A 37 -1.201 0.035 15.583 1.00 75.31 H new ATOM 0 HD13 LEU A 37 0.460 0.663 15.704 1.00 75.31 H new ATOM 0 HD21 LEU A 37 -0.357 3.454 16.720 1.00 64.31 H new ATOM 0 HD22 LEU A 37 0.842 3.184 15.433 1.00 64.31 H new ATOM 0 HD23 LEU A 37 -0.564 4.231 15.133 1.00 64.31 H new ATOM 534 N SER A 38 -3.389 2.689 11.967 1.00 1.04 N ATOM 535 CA SER A 38 -4.627 3.448 11.837 1.00 74.20 C ATOM 536 C SER A 38 -5.759 2.557 11.334 1.00 55.44 C ATOM 537 O SER A 38 -6.921 2.743 11.698 1.00 3.40 O ATOM 538 CB SER A 38 -4.429 4.628 10.884 1.00 73.01 C ATOM 539 OG SER A 38 -5.668 5.074 10.360 1.00 71.11 O ATOM 0 H SER A 38 -2.685 2.907 11.262 1.00 1.04 H new ATOM 0 HA SER A 38 -4.897 3.828 12.822 1.00 74.20 H new ATOM 0 HB2 SER A 38 -3.938 5.446 11.411 1.00 73.01 H new ATOM 0 HB3 SER A 38 -3.770 4.333 10.067 1.00 73.01 H new ATOM 0 HG SER A 38 -5.514 5.830 9.755 1.00 71.11 H new ATOM 545 N LYS A 39 -5.413 1.589 10.493 1.00 24.31 N ATOM 546 CA LYS A 39 -6.397 0.667 9.939 1.00 71.02 C ATOM 547 C LYS A 39 -6.920 -0.282 11.013 1.00 5.41 C ATOM 548 O LYS A 39 -8.123 -0.349 11.263 1.00 73.20 O ATOM 549 CB LYS A 39 -5.784 -0.136 8.789 1.00 11.40 C ATOM 550 CG LYS A 39 -5.682 0.644 7.490 1.00 53.15 C ATOM 551 CD LYS A 39 -5.021 -0.178 6.396 1.00 21.22 C ATOM 552 CE LYS A 39 -3.934 0.613 5.684 1.00 30.43 C ATOM 553 NZ LYS A 39 -3.467 -0.075 4.449 1.00 63.01 N ATOM 0 H LYS A 39 -4.457 1.422 10.180 1.00 24.31 H new ATOM 0 HA LYS A 39 -7.233 1.254 9.559 1.00 71.02 H new ATOM 0 HB2 LYS A 39 -4.789 -0.471 9.081 1.00 11.40 H new ATOM 0 HB3 LYS A 39 -6.385 -1.030 8.620 1.00 11.40 H new ATOM 0 HG2 LYS A 39 -6.678 0.947 7.167 1.00 53.15 H new ATOM 0 HG3 LYS A 39 -5.110 1.557 7.657 1.00 53.15 H new ATOM 0 HD2 LYS A 39 -4.591 -1.082 6.828 1.00 21.22 H new ATOM 0 HD3 LYS A 39 -5.773 -0.496 5.674 1.00 21.22 H new ATOM 0 HE2 LYS A 39 -4.313 1.602 5.427 1.00 30.43 H new ATOM 0 HE3 LYS A 39 -3.091 0.760 6.359 1.00 30.43 H new ATOM 0 HZ1 LYS A 39 -2.727 0.495 3.993 1.00 63.01 H new ATOM 0 HZ2 LYS A 39 -3.082 -1.009 4.696 1.00 63.01 H new ATOM 0 HZ3 LYS A 39 -4.266 -0.193 3.794 1.00 63.01 H new ATOM 567 N TYR A 40 -6.008 -1.011 11.646 1.00 65.01 N ATOM 568 CA TYR A 40 -6.377 -1.956 12.693 1.00 62.32 C ATOM 569 C TYR A 40 -7.031 -1.238 13.869 1.00 33.31 C ATOM 570 O TYR A 40 -7.768 -1.842 14.649 1.00 74.12 O ATOM 571 CB TYR A 40 -5.145 -2.726 13.172 1.00 2.21 C ATOM 572 CG TYR A 40 -4.491 -3.556 12.091 1.00 45.44 C ATOM 573 CD1 TYR A 40 -5.243 -4.112 11.064 1.00 74.02 C ATOM 574 CD2 TYR A 40 -3.120 -3.784 12.096 1.00 31.10 C ATOM 575 CE1 TYR A 40 -4.650 -4.872 10.074 1.00 52.51 C ATOM 576 CE2 TYR A 40 -2.518 -4.541 11.109 1.00 13.15 C ATOM 577 CZ TYR A 40 -3.287 -5.083 10.101 1.00 55.32 C ATOM 578 OH TYR A 40 -2.692 -5.838 9.117 1.00 21.41 O ATOM 0 H TYR A 40 -5.008 -0.966 11.452 1.00 65.01 H new ATOM 0 HA TYR A 40 -7.097 -2.660 12.275 1.00 62.32 H new ATOM 0 HB2 TYR A 40 -4.416 -2.019 13.566 1.00 2.21 H new ATOM 0 HB3 TYR A 40 -5.433 -3.379 13.996 1.00 2.21 H new ATOM 0 HD1 TYR A 40 -6.310 -3.947 11.039 1.00 74.02 H new ATOM 0 HD2 TYR A 40 -2.515 -3.362 12.885 1.00 31.10 H new ATOM 0 HE1 TYR A 40 -5.250 -5.298 9.284 1.00 52.51 H new ATOM 0 HE2 TYR A 40 -1.451 -4.707 11.127 1.00 13.15 H new ATOM 0 HH TYR A 40 -1.727 -5.889 9.282 1.00 21.41 H new ATOM 588 N LYS A 41 -6.757 0.056 13.990 1.00 3.14 N ATOM 589 CA LYS A 41 -7.319 0.860 15.069 1.00 3.12 C ATOM 590 C LYS A 41 -8.740 1.301 14.735 1.00 12.14 C ATOM 591 O LYS A 41 -9.545 1.566 15.629 1.00 30.20 O ATOM 592 CB LYS A 41 -6.441 2.086 15.330 1.00 41.34 C ATOM 593 CG LYS A 41 -7.021 3.043 16.357 1.00 31.42 C ATOM 594 CD LYS A 41 -6.040 4.150 16.705 1.00 32.30 C ATOM 595 CE LYS A 41 -6.571 5.033 17.824 1.00 42.34 C ATOM 596 NZ LYS A 41 -5.483 5.810 18.480 1.00 11.11 N ATOM 0 H LYS A 41 -6.149 0.571 13.354 1.00 3.14 H new ATOM 0 HA LYS A 41 -7.350 0.245 15.968 1.00 3.12 H new ATOM 0 HB2 LYS A 41 -5.460 1.754 15.669 1.00 41.34 H new ATOM 0 HB3 LYS A 41 -6.290 2.621 14.392 1.00 41.34 H new ATOM 0 HG2 LYS A 41 -7.941 3.480 15.969 1.00 31.42 H new ATOM 0 HG3 LYS A 41 -7.285 2.493 17.260 1.00 31.42 H new ATOM 0 HD2 LYS A 41 -5.088 3.713 17.006 1.00 32.30 H new ATOM 0 HD3 LYS A 41 -5.847 4.758 15.821 1.00 32.30 H new ATOM 0 HE2 LYS A 41 -7.316 5.719 17.422 1.00 42.34 H new ATOM 0 HE3 LYS A 41 -7.075 4.415 18.567 1.00 42.34 H new ATOM 0 HZ1 LYS A 41 -5.885 6.399 19.237 1.00 11.11 H new ATOM 0 HZ2 LYS A 41 -4.784 5.155 18.885 1.00 11.11 H new ATOM 0 HZ3 LYS A 41 -5.019 6.419 17.777 1.00 11.11 H new ATOM 610 N CYS A 42 -9.044 1.377 13.444 1.00 65.31 N ATOM 611 CA CYS A 42 -10.368 1.784 12.991 1.00 11.45 C ATOM 612 C CYS A 42 -11.355 0.624 13.084 1.00 53.42 C ATOM 613 O CYS A 42 -12.501 0.804 13.495 1.00 72.30 O ATOM 614 CB CYS A 42 -10.302 2.299 11.552 1.00 14.23 C ATOM 615 SG CYS A 42 -11.426 1.441 10.404 1.00 51.14 S ATOM 0 H CYS A 42 -8.390 1.162 12.692 1.00 65.31 H new ATOM 0 HA CYS A 42 -10.716 2.587 13.641 1.00 11.45 H new ATOM 0 HB2 CYS A 42 -10.538 3.363 11.547 1.00 14.23 H new ATOM 0 HB3 CYS A 42 -9.280 2.197 11.187 1.00 14.23 H new ATOM 620 N GLN A 43 -10.901 -0.564 12.699 1.00 52.15 N ATOM 621 CA GLN A 43 -11.745 -1.753 12.738 1.00 45.35 C ATOM 622 C GLN A 43 -12.038 -2.165 14.176 1.00 22.13 C ATOM 623 O GLN A 43 -13.172 -2.499 14.518 1.00 44.35 O ATOM 624 CB GLN A 43 -11.072 -2.906 11.991 1.00 43.20 C ATOM 625 CG GLN A 43 -9.594 -3.058 12.312 1.00 64.21 C ATOM 626 CD GLN A 43 -9.255 -4.428 12.865 1.00 64.55 C ATOM 627 OE1 GLN A 43 -9.150 -4.613 14.077 1.00 4.15 O ATOM 628 NE2 GLN A 43 -9.081 -5.399 11.975 1.00 33.44 N ATOM 0 H GLN A 43 -9.954 -0.729 12.357 1.00 52.15 H new ATOM 0 HA GLN A 43 -12.689 -1.514 12.249 1.00 45.35 H new ATOM 0 HB2 GLN A 43 -11.586 -3.836 12.236 1.00 43.20 H new ATOM 0 HB3 GLN A 43 -11.188 -2.750 10.918 1.00 43.20 H new ATOM 0 HG2 GLN A 43 -9.010 -2.880 11.409 1.00 64.21 H new ATOM 0 HG3 GLN A 43 -9.303 -2.296 13.035 1.00 64.21 H new ATOM 0 HE21 GLN A 43 -9.178 -5.201 10.979 1.00 33.44 H new ATOM 0 HE22 GLN A 43 -8.851 -6.342 12.288 1.00 33.44 H new ATOM 637 N ASN A 44 -11.008 -2.140 15.016 1.00 65.15 N ATOM 638 CA ASN A 44 -11.155 -2.512 16.418 1.00 62.51 C ATOM 639 C ASN A 44 -10.369 -1.564 17.318 1.00 14.41 C ATOM 640 O ASN A 44 -9.292 -1.890 17.816 1.00 63.01 O ATOM 641 CB ASN A 44 -10.681 -3.951 16.638 1.00 55.34 C ATOM 642 CG ASN A 44 -11.588 -4.966 15.970 1.00 72.35 C ATOM 643 OD1 ASN A 44 -11.608 -5.086 14.744 1.00 22.45 O ATOM 644 ND2 ASN A 44 -12.345 -5.703 16.774 1.00 32.13 N ATOM 0 H ASN A 44 -10.062 -1.866 14.750 1.00 65.15 H new ATOM 0 HA ASN A 44 -12.211 -2.440 16.678 1.00 62.51 H new ATOM 0 HB2 ASN A 44 -9.669 -4.061 16.249 1.00 55.34 H new ATOM 0 HB3 ASN A 44 -10.636 -4.156 17.708 1.00 55.34 H new ATOM 0 HD21 ASN A 44 -12.975 -6.402 16.382 1.00 32.13 H new ATOM 0 HD22 ASN A 44 -12.296 -5.570 17.784 1.00 32.13 H new ATOM 651 N PRO A 45 -10.921 -0.360 17.533 1.00 21.15 N ATOM 652 CA PRO A 45 -10.290 0.661 18.375 1.00 22.44 C ATOM 653 C PRO A 45 -10.302 0.282 19.852 1.00 4.15 C ATOM 654 O PRO A 45 -9.703 0.965 20.683 1.00 55.25 O ATOM 655 CB PRO A 45 -11.152 1.902 18.135 1.00 75.04 C ATOM 656 CG PRO A 45 -12.482 1.366 17.728 1.00 1.42 C ATOM 657 CD PRO A 45 -12.203 0.097 16.972 1.00 33.22 C ATOM 0 HA PRO A 45 -9.238 0.801 18.126 1.00 22.44 H new ATOM 0 HB2 PRO A 45 -11.229 2.511 19.036 1.00 75.04 H new ATOM 0 HB3 PRO A 45 -10.726 2.536 17.357 1.00 75.04 H new ATOM 0 HG2 PRO A 45 -13.108 1.172 18.599 1.00 1.42 H new ATOM 0 HG3 PRO A 45 -13.017 2.082 17.104 1.00 1.42 H new ATOM 0 HD2 PRO A 45 -12.992 -0.640 17.120 1.00 33.22 H new ATOM 0 HD3 PRO A 45 -12.131 0.276 15.899 1.00 33.22 H new ATOM 665 N ASN A 46 -10.986 -0.811 20.173 1.00 31.11 N ATOM 666 CA ASN A 46 -11.075 -1.280 21.551 1.00 35.30 C ATOM 667 C ASN A 46 -10.214 -2.522 21.760 1.00 71.12 C ATOM 668 O ASN A 46 -9.911 -2.897 22.893 1.00 63.22 O ATOM 669 CB ASN A 46 -12.530 -1.588 21.914 1.00 43.32 C ATOM 670 CG ASN A 46 -13.209 -2.467 20.882 1.00 33.42 C ATOM 671 OD1 ASN A 46 -13.665 -1.987 19.844 1.00 33.34 O ATOM 672 ND2 ASN A 46 -13.280 -3.763 21.164 1.00 32.13 N ATOM 0 H ASN A 46 -11.487 -1.389 19.498 1.00 31.11 H new ATOM 0 HA ASN A 46 -10.704 -0.489 22.202 1.00 35.30 H new ATOM 0 HB2 ASN A 46 -12.563 -2.081 22.886 1.00 43.32 H new ATOM 0 HB3 ASN A 46 -13.083 -0.654 22.012 1.00 43.32 H new ATOM 0 HD21 ASN A 46 -13.726 -4.404 20.508 1.00 32.13 H new ATOM 0 HD22 ASN A 46 -12.888 -4.117 22.037 1.00 32.13 H new ATOM 679 N HIS A 47 -9.823 -3.156 20.659 1.00 45.01 N ATOM 680 CA HIS A 47 -8.995 -4.355 20.721 1.00 64.32 C ATOM 681 C HIS A 47 -7.723 -4.097 21.523 1.00 44.45 C ATOM 682 O HIS A 47 -7.383 -2.950 21.811 1.00 43.43 O ATOM 683 CB HIS A 47 -8.636 -4.826 19.311 1.00 20.21 C ATOM 684 CG HIS A 47 -9.361 -6.068 18.892 1.00 41.01 C ATOM 685 ND1 HIS A 47 -10.624 -6.390 19.342 1.00 23.51 N ATOM 686 CD2 HIS A 47 -8.994 -7.068 18.057 1.00 21.21 C ATOM 687 CE1 HIS A 47 -11.001 -7.536 18.804 1.00 74.32 C ATOM 688 NE2 HIS A 47 -10.030 -7.968 18.019 1.00 34.25 N ATOM 0 H HIS A 47 -10.066 -2.860 19.714 1.00 45.01 H new ATOM 0 HA HIS A 47 -9.567 -5.136 21.222 1.00 64.32 H new ATOM 0 HB2 HIS A 47 -8.859 -4.028 18.602 1.00 20.21 H new ATOM 0 HB3 HIS A 47 -7.562 -5.007 19.260 1.00 20.21 H new ATOM 0 HD2 HIS A 47 -8.060 -7.144 17.520 1.00 21.21 H new ATOM 0 HE1 HIS A 47 -11.943 -8.035 18.977 1.00 74.32 H new ATOM 0 HE2 HIS A 47 -10.047 -8.830 17.474 1.00 34.25 H new ATOM 696 N GLU A 48 -7.025 -5.170 21.880 1.00 71.44 N ATOM 697 CA GLU A 48 -5.792 -5.058 22.649 1.00 22.25 C ATOM 698 C GLU A 48 -4.572 -5.250 21.753 1.00 24.14 C ATOM 699 O GLU A 48 -4.208 -6.376 21.412 1.00 53.11 O ATOM 700 CB GLU A 48 -5.775 -6.089 23.780 1.00 2.34 C ATOM 701 CG GLU A 48 -5.225 -5.547 25.089 1.00 21.12 C ATOM 702 CD GLU A 48 -6.287 -4.869 25.932 1.00 12.31 C ATOM 703 OE1 GLU A 48 -7.041 -4.039 25.381 1.00 60.42 O ATOM 704 OE2 GLU A 48 -6.365 -5.166 27.142 1.00 21.52 O ATOM 0 H GLU A 48 -7.293 -6.127 21.649 1.00 71.44 H new ATOM 0 HA GLU A 48 -5.752 -4.057 23.078 1.00 22.25 H new ATOM 0 HB2 GLU A 48 -6.789 -6.452 23.944 1.00 2.34 H new ATOM 0 HB3 GLU A 48 -5.176 -6.945 23.471 1.00 2.34 H new ATOM 0 HG2 GLU A 48 -4.781 -6.364 25.658 1.00 21.12 H new ATOM 0 HG3 GLU A 48 -4.427 -4.836 24.877 1.00 21.12 H new ATOM 711 N LYS A 49 -3.943 -4.142 21.375 1.00 62.50 N ATOM 712 CA LYS A 49 -2.763 -4.186 20.519 1.00 31.12 C ATOM 713 C LYS A 49 -1.556 -4.720 21.284 1.00 70.45 C ATOM 714 O LYS A 49 -0.977 -4.022 22.116 1.00 5.41 O ATOM 715 CB LYS A 49 -2.455 -2.792 19.969 1.00 52.23 C ATOM 716 CG LYS A 49 -1.262 -2.759 19.029 1.00 13.30 C ATOM 717 CD LYS A 49 -0.553 -1.416 19.076 1.00 41.34 C ATOM 718 CE LYS A 49 0.222 -1.239 20.373 1.00 72.34 C ATOM 719 NZ LYS A 49 -0.030 0.091 20.993 1.00 51.05 N ATOM 0 H LYS A 49 -4.231 -3.202 21.648 1.00 62.50 H new ATOM 0 HA LYS A 49 -2.972 -4.860 19.688 1.00 31.12 H new ATOM 0 HB2 LYS A 49 -3.332 -2.416 19.442 1.00 52.23 H new ATOM 0 HB3 LYS A 49 -2.269 -2.115 20.802 1.00 52.23 H new ATOM 0 HG2 LYS A 49 -0.563 -3.550 19.299 1.00 13.30 H new ATOM 0 HG3 LYS A 49 -1.594 -2.961 18.011 1.00 13.30 H new ATOM 0 HD2 LYS A 49 0.129 -1.334 18.230 1.00 41.34 H new ATOM 0 HD3 LYS A 49 -1.284 -0.614 18.976 1.00 41.34 H new ATOM 0 HE2 LYS A 49 -0.059 -2.025 21.074 1.00 72.34 H new ATOM 0 HE3 LYS A 49 1.288 -1.352 20.177 1.00 72.34 H new ATOM 0 HZ1 LYS A 49 0.516 0.172 21.874 1.00 51.05 H new ATOM 0 HZ2 LYS A 49 0.261 0.842 20.335 1.00 51.05 H new ATOM 0 HZ3 LYS A 49 -1.044 0.189 21.204 1.00 51.05 H new ATOM 733 N LEU A 50 -1.181 -5.962 20.995 1.00 41.42 N ATOM 734 CA LEU A 50 -0.041 -6.589 21.654 1.00 21.31 C ATOM 735 C LEU A 50 1.251 -5.845 21.334 1.00 42.34 C ATOM 736 O LEU A 50 1.524 -5.524 20.178 1.00 43.51 O ATOM 737 CB LEU A 50 0.080 -8.052 21.224 1.00 20.30 C ATOM 738 CG LEU A 50 -1.176 -8.908 21.393 1.00 11.42 C ATOM 739 CD1 LEU A 50 -1.888 -9.080 20.061 1.00 54.54 C ATOM 740 CD2 LEU A 50 -0.823 -10.262 21.990 1.00 65.23 C ATOM 0 H LEU A 50 -1.650 -6.554 20.309 1.00 41.42 H new ATOM 0 HA LEU A 50 -0.206 -6.545 22.730 1.00 21.31 H new ATOM 0 HB2 LEU A 50 0.375 -8.078 20.175 1.00 20.30 H new ATOM 0 HB3 LEU A 50 0.888 -8.512 21.794 1.00 20.30 H new ATOM 0 HG LEU A 50 -1.851 -8.396 22.079 1.00 11.42 H new ATOM 0 HD11 LEU A 50 -2.779 -9.692 20.201 1.00 54.54 H new ATOM 0 HD12 LEU A 50 -2.176 -8.103 19.674 1.00 54.54 H new ATOM 0 HD13 LEU A 50 -1.220 -9.569 19.352 1.00 54.54 H new ATOM 0 HD21 LEU A 50 -1.729 -10.857 22.103 1.00 65.23 H new ATOM 0 HD22 LEU A 50 -0.128 -10.781 21.330 1.00 65.23 H new ATOM 0 HD23 LEU A 50 -0.359 -10.119 22.966 1.00 65.23 H new ATOM 752 N GLY A 51 2.045 -5.575 22.366 1.00 14.10 N ATOM 753 CA GLY A 51 3.300 -4.872 22.173 1.00 34.23 C ATOM 754 C GLY A 51 4.437 -5.489 22.963 1.00 33.04 C ATOM 755 O GLY A 51 5.545 -4.954 22.990 1.00 64.24 O ATOM 0 H GLY A 51 1.841 -5.831 23.332 1.00 14.10 H new ATOM 0 HA2 GLY A 51 3.555 -4.874 21.113 1.00 34.23 H new ATOM 0 HA3 GLY A 51 3.179 -3.830 22.470 1.00 34.23 H new ATOM 759 N TYR A 52 4.162 -6.616 23.610 1.00 21.24 N ATOM 760 CA TYR A 52 5.170 -7.304 24.409 1.00 73.24 C ATOM 761 C TYR A 52 4.646 -8.648 24.907 1.00 41.15 C ATOM 762 O TYR A 52 5.015 -9.111 25.986 1.00 1.14 O ATOM 763 CB TYR A 52 5.590 -6.436 25.596 1.00 31.30 C ATOM 764 CG TYR A 52 7.086 -6.386 25.810 1.00 51.11 C ATOM 765 CD1 TYR A 52 7.756 -7.441 26.417 1.00 44.12 C ATOM 766 CD2 TYR A 52 7.829 -5.283 25.406 1.00 34.41 C ATOM 767 CE1 TYR A 52 9.123 -7.399 26.615 1.00 70.11 C ATOM 768 CE2 TYR A 52 9.196 -5.234 25.599 1.00 54.31 C ATOM 769 CZ TYR A 52 9.838 -6.294 26.204 1.00 41.32 C ATOM 770 OH TYR A 52 11.200 -6.247 26.399 1.00 75.41 O ATOM 0 H TYR A 52 3.250 -7.073 23.597 1.00 21.24 H new ATOM 0 HA TYR A 52 6.038 -7.485 23.775 1.00 73.24 H new ATOM 0 HB2 TYR A 52 5.219 -5.422 25.443 1.00 31.30 H new ATOM 0 HB3 TYR A 52 5.115 -6.817 26.500 1.00 31.30 H new ATOM 0 HD1 TYR A 52 7.199 -8.308 26.739 1.00 44.12 H new ATOM 0 HD2 TYR A 52 7.329 -4.450 24.933 1.00 34.41 H new ATOM 0 HE1 TYR A 52 9.629 -8.227 27.089 1.00 70.11 H new ATOM 0 HE2 TYR A 52 9.759 -4.370 25.278 1.00 54.31 H new ATOM 0 HH TYR A 52 11.551 -5.401 26.052 1.00 75.41 H new ATOM 780 N THR A 53 3.783 -9.271 24.110 1.00 31.13 N ATOM 781 CA THR A 53 3.207 -10.561 24.468 1.00 30.22 C ATOM 782 C THR A 53 3.845 -11.690 23.667 1.00 44.34 C ATOM 783 O THR A 53 4.469 -11.454 22.631 1.00 3.35 O ATOM 784 CB THR A 53 1.684 -10.580 24.237 1.00 22.20 C ATOM 785 OG1 THR A 53 1.174 -9.242 24.225 1.00 72.41 O ATOM 786 CG2 THR A 53 0.983 -11.386 25.320 1.00 75.34 C ATOM 0 H THR A 53 3.468 -8.903 23.213 1.00 31.13 H new ATOM 0 HA THR A 53 3.408 -10.713 25.528 1.00 30.22 H new ATOM 0 HB THR A 53 1.490 -11.051 23.273 1.00 22.20 H new ATOM 0 HG1 THR A 53 0.403 -9.180 24.827 1.00 72.41 H new ATOM 0 HG21 THR A 53 -0.091 -11.385 25.136 1.00 75.34 H new ATOM 0 HG22 THR A 53 1.353 -12.411 25.307 1.00 75.34 H new ATOM 0 HG23 THR A 53 1.185 -10.940 26.294 1.00 75.34 H new ATOM 794 N HIS A 54 3.685 -12.917 24.151 1.00 61.44 N ATOM 795 CA HIS A 54 4.245 -14.084 23.477 1.00 3.34 C ATOM 796 C HIS A 54 3.722 -14.189 22.048 1.00 22.40 C ATOM 797 O HIS A 54 4.337 -14.834 21.199 1.00 50.41 O ATOM 798 CB HIS A 54 3.907 -15.358 24.252 1.00 11.42 C ATOM 799 CG HIS A 54 5.093 -15.990 24.913 1.00 0.42 C ATOM 800 ND1 HIS A 54 5.446 -15.742 26.223 1.00 15.40 N ATOM 801 CD2 HIS A 54 6.009 -16.866 24.438 1.00 11.40 C ATOM 802 CE1 HIS A 54 6.528 -16.436 26.524 1.00 31.44 C ATOM 803 NE2 HIS A 54 6.890 -17.127 25.458 1.00 32.45 N ATOM 0 H HIS A 54 3.173 -13.130 25.007 1.00 61.44 H new ATOM 0 HA HIS A 54 5.328 -13.967 23.441 1.00 3.34 H new ATOM 0 HB2 HIS A 54 3.160 -15.124 25.011 1.00 11.42 H new ATOM 0 HB3 HIS A 54 3.454 -16.078 23.571 1.00 11.42 H new ATOM 0 HD2 HIS A 54 6.041 -17.282 23.442 1.00 11.40 H new ATOM 0 HE1 HIS A 54 7.032 -16.438 27.479 1.00 31.44 H new ATOM 0 HE2 HIS A 54 7.694 -17.753 25.402 1.00 32.45 H new ATOM 811 N GLU A 55 2.584 -13.553 21.791 1.00 34.20 N ATOM 812 CA GLU A 55 1.978 -13.578 20.465 1.00 40.12 C ATOM 813 C GLU A 55 2.684 -12.603 19.526 1.00 33.42 C ATOM 814 O GLU A 55 2.530 -12.677 18.307 1.00 40.44 O ATOM 815 CB GLU A 55 0.490 -13.232 20.553 1.00 42.34 C ATOM 816 CG GLU A 55 -0.236 -13.949 21.678 1.00 74.54 C ATOM 817 CD GLU A 55 -1.554 -14.553 21.230 1.00 43.40 C ATOM 818 OE1 GLU A 55 -2.345 -13.834 20.584 1.00 71.43 O ATOM 819 OE2 GLU A 55 -1.793 -15.742 21.526 1.00 53.22 O ATOM 0 H GLU A 55 2.063 -13.014 22.483 1.00 34.20 H new ATOM 0 HA GLU A 55 2.086 -14.585 20.063 1.00 40.12 H new ATOM 0 HB2 GLU A 55 0.383 -12.156 20.691 1.00 42.34 H new ATOM 0 HB3 GLU A 55 0.011 -13.481 19.606 1.00 42.34 H new ATOM 0 HG2 GLU A 55 0.404 -14.737 22.075 1.00 74.54 H new ATOM 0 HG3 GLU A 55 -0.420 -13.248 22.492 1.00 74.54 H new ATOM 826 N CYS A 56 3.458 -11.690 20.104 1.00 74.54 N ATOM 827 CA CYS A 56 4.187 -10.700 19.321 1.00 12.11 C ATOM 828 C CYS A 56 5.538 -11.249 18.871 1.00 35.11 C ATOM 829 O CYS A 56 6.352 -10.527 18.298 1.00 40.23 O ATOM 830 CB CYS A 56 4.390 -9.423 20.138 1.00 0.45 C ATOM 831 SG CYS A 56 3.159 -8.122 19.804 1.00 34.35 S ATOM 0 H CYS A 56 3.596 -11.616 21.112 1.00 74.54 H new ATOM 0 HA CYS A 56 3.596 -10.467 18.435 1.00 12.11 H new ATOM 0 HB2 CYS A 56 4.359 -9.674 21.198 1.00 0.45 H new ATOM 0 HB3 CYS A 56 5.385 -9.028 19.933 1.00 0.45 H new ATOM 836 N GLU A 57 5.766 -12.532 19.135 1.00 4.34 N ATOM 837 CA GLU A 57 7.018 -13.177 18.758 1.00 63.11 C ATOM 838 C GLU A 57 7.302 -12.986 17.271 1.00 62.02 C ATOM 839 O GLU A 57 8.457 -12.884 16.857 1.00 14.15 O ATOM 840 CB GLU A 57 6.969 -14.670 19.091 1.00 2.33 C ATOM 841 CG GLU A 57 8.325 -15.261 19.438 1.00 2.24 C ATOM 842 CD GLU A 57 9.098 -15.707 18.213 1.00 62.05 C ATOM 843 OE1 GLU A 57 8.456 -16.093 17.213 1.00 2.44 O ATOM 844 OE2 GLU A 57 10.346 -15.670 18.253 1.00 71.12 O ATOM 0 H GLU A 57 5.101 -13.144 19.608 1.00 4.34 H new ATOM 0 HA GLU A 57 7.823 -12.711 19.327 1.00 63.11 H new ATOM 0 HB2 GLU A 57 6.289 -14.825 19.929 1.00 2.33 H new ATOM 0 HB3 GLU A 57 6.554 -15.210 18.240 1.00 2.33 H new ATOM 0 HG2 GLU A 57 8.911 -14.521 19.983 1.00 2.24 H new ATOM 0 HG3 GLU A 57 8.186 -16.112 20.105 1.00 2.24 H new ATOM 851 N GLU A 58 6.240 -12.939 16.473 1.00 70.42 N ATOM 852 CA GLU A 58 6.375 -12.762 15.032 1.00 63.13 C ATOM 853 C GLU A 58 6.868 -11.356 14.700 1.00 34.33 C ATOM 854 O GLU A 58 7.501 -11.136 13.669 1.00 61.24 O ATOM 855 CB GLU A 58 5.038 -13.023 14.336 1.00 71.34 C ATOM 856 CG GLU A 58 4.572 -14.466 14.435 1.00 73.12 C ATOM 857 CD GLU A 58 3.080 -14.614 14.205 1.00 22.31 C ATOM 858 OE1 GLU A 58 2.506 -13.781 13.473 1.00 24.21 O ATOM 859 OE2 GLU A 58 2.487 -15.564 14.758 1.00 70.33 O ATOM 0 H GLU A 58 5.277 -13.021 16.800 1.00 70.42 H new ATOM 0 HA GLU A 58 7.111 -13.481 14.671 1.00 63.13 H new ATOM 0 HB2 GLU A 58 4.278 -12.374 14.772 1.00 71.34 H new ATOM 0 HB3 GLU A 58 5.126 -12.750 13.284 1.00 71.34 H new ATOM 0 HG2 GLU A 58 5.110 -15.069 13.704 1.00 73.12 H new ATOM 0 HG3 GLU A 58 4.825 -14.859 15.420 1.00 73.12 H new ATOM 866 N ALA A 59 6.571 -10.408 15.583 1.00 34.32 N ATOM 867 CA ALA A 59 6.984 -9.024 15.386 1.00 35.40 C ATOM 868 C ALA A 59 8.503 -8.906 15.338 1.00 61.41 C ATOM 869 O ALA A 59 9.047 -8.056 14.633 1.00 71.04 O ATOM 870 CB ALA A 59 6.418 -8.143 16.490 1.00 45.42 C ATOM 0 H ALA A 59 6.046 -10.573 16.442 1.00 34.32 H new ATOM 0 HA ALA A 59 6.590 -8.685 14.428 1.00 35.40 H new ATOM 0 HB1 ALA A 59 6.734 -7.112 16.331 1.00 45.42 H new ATOM 0 HB2 ALA A 59 5.329 -8.195 16.475 1.00 45.42 H new ATOM 0 HB3 ALA A 59 6.785 -8.490 17.456 1.00 45.42 H new ATOM 876 N ILE A 60 9.183 -9.764 16.092 1.00 14.31 N ATOM 877 CA ILE A 60 10.640 -9.755 16.134 1.00 15.04 C ATOM 878 C ILE A 60 11.231 -9.797 14.729 1.00 15.33 C ATOM 879 O ILE A 60 12.157 -9.051 14.411 1.00 62.21 O ATOM 880 CB ILE A 60 11.186 -10.945 16.945 1.00 63.13 C ATOM 881 CG1 ILE A 60 10.634 -10.916 18.371 1.00 14.02 C ATOM 882 CG2 ILE A 60 12.707 -10.921 16.960 1.00 65.43 C ATOM 883 CD1 ILE A 60 11.004 -12.134 19.188 1.00 73.33 C ATOM 0 H ILE A 60 8.748 -10.474 16.682 1.00 14.31 H new ATOM 0 HA ILE A 60 10.936 -8.826 16.622 1.00 15.04 H new ATOM 0 HB ILE A 60 10.860 -11.870 16.469 1.00 63.13 H new ATOM 0 HG12 ILE A 60 11.003 -10.024 18.877 1.00 14.02 H new ATOM 0 HG13 ILE A 60 9.548 -10.833 18.330 1.00 14.02 H new ATOM 0 HG21 ILE A 60 13.079 -11.768 17.537 1.00 65.43 H new ATOM 0 HG22 ILE A 60 13.082 -10.985 15.939 1.00 65.43 H new ATOM 0 HG23 ILE A 60 13.052 -9.993 17.415 1.00 65.43 H new ATOM 0 HD11 ILE A 60 10.579 -12.045 20.188 1.00 73.33 H new ATOM 0 HD12 ILE A 60 10.611 -13.029 18.705 1.00 73.33 H new ATOM 0 HD13 ILE A 60 12.089 -12.207 19.261 1.00 73.33 H new ATOM 895 N LYS A 61 10.687 -10.673 13.891 1.00 42.53 N ATOM 896 CA LYS A 61 11.157 -10.811 12.517 1.00 4.35 C ATOM 897 C LYS A 61 10.497 -9.778 11.610 1.00 44.41 C ATOM 898 O LYS A 61 11.113 -9.283 10.667 1.00 41.13 O ATOM 899 CB LYS A 61 10.869 -12.221 11.997 1.00 13.33 C ATOM 900 CG LYS A 61 9.401 -12.605 12.063 1.00 14.42 C ATOM 901 CD LYS A 61 9.142 -13.938 11.382 1.00 32.11 C ATOM 902 CE LYS A 61 9.505 -15.106 12.287 1.00 41.33 C ATOM 903 NZ LYS A 61 8.584 -15.212 13.452 1.00 72.43 N ATOM 0 H LYS A 61 9.920 -11.298 14.139 1.00 42.53 H new ATOM 0 HA LYS A 61 12.234 -10.640 12.509 1.00 4.35 H new ATOM 0 HB2 LYS A 61 11.209 -12.295 10.964 1.00 13.33 H new ATOM 0 HB3 LYS A 61 11.450 -12.939 12.576 1.00 13.33 H new ATOM 0 HG2 LYS A 61 9.085 -12.660 13.105 1.00 14.42 H new ATOM 0 HG3 LYS A 61 8.800 -11.830 11.588 1.00 14.42 H new ATOM 0 HD2 LYS A 61 8.091 -14.006 11.102 1.00 32.11 H new ATOM 0 HD3 LYS A 61 9.722 -13.996 10.461 1.00 32.11 H new ATOM 0 HE2 LYS A 61 9.474 -16.033 11.714 1.00 41.33 H new ATOM 0 HE3 LYS A 61 10.528 -14.985 12.643 1.00 41.33 H new ATOM 0 HZ1 LYS A 61 8.569 -16.194 13.794 1.00 72.43 H new ATOM 0 HZ2 LYS A 61 8.914 -14.585 14.213 1.00 72.43 H new ATOM 0 HZ3 LYS A 61 7.625 -14.931 13.163 1.00 72.43 H new ATOM 917 N ASN A 62 9.241 -9.456 11.903 1.00 45.34 N ATOM 918 CA ASN A 62 8.499 -8.480 11.113 1.00 74.31 C ATOM 919 C ASN A 62 9.186 -7.119 11.143 1.00 2.33 C ATOM 920 O ASN A 62 9.232 -6.413 10.136 1.00 10.55 O ATOM 921 CB ASN A 62 7.067 -8.353 11.637 1.00 12.10 C ATOM 922 CG ASN A 62 6.035 -8.774 10.609 1.00 60.34 C ATOM 923 OD1 ASN A 62 5.938 -8.184 9.533 1.00 54.22 O ATOM 924 ND2 ASN A 62 5.258 -9.800 10.936 1.00 24.42 N ATOM 0 H ASN A 62 8.716 -9.856 12.681 1.00 45.34 H new ATOM 0 HA ASN A 62 8.472 -8.830 10.081 1.00 74.31 H new ATOM 0 HB2 ASN A 62 6.955 -8.965 12.532 1.00 12.10 H new ATOM 0 HB3 ASN A 62 6.881 -7.320 11.932 1.00 12.10 H new ATOM 0 HD21 ASN A 62 4.546 -10.129 10.284 1.00 24.42 H new ATOM 0 HD22 ASN A 62 5.373 -10.260 11.839 1.00 24.42 H new ATOM 931 N ALA A 63 9.720 -6.757 12.305 1.00 22.34 N ATOM 932 CA ALA A 63 10.408 -5.482 12.467 1.00 73.24 C ATOM 933 C ALA A 63 11.687 -5.440 11.639 1.00 65.05 C ATOM 934 O ALA A 63 12.229 -6.470 11.236 1.00 4.32 O ATOM 935 CB ALA A 63 10.718 -5.232 13.935 1.00 64.10 C ATOM 0 H ALA A 63 9.689 -7.329 13.149 1.00 22.34 H new ATOM 0 HA ALA A 63 9.748 -4.693 12.108 1.00 73.24 H new ATOM 0 HB1 ALA A 63 11.232 -4.276 14.041 1.00 64.10 H new ATOM 0 HB2 ALA A 63 9.789 -5.209 14.504 1.00 64.10 H new ATOM 0 HB3 ALA A 63 11.356 -6.031 14.313 1.00 64.10 H new ATOM 941 N PRO A 64 12.183 -4.222 11.376 1.00 44.20 N ATOM 942 CA PRO A 64 13.406 -4.017 10.593 1.00 54.50 C ATOM 943 C PRO A 64 14.655 -4.472 11.339 1.00 42.03 C ATOM 944 O PRO A 64 15.197 -3.740 12.167 1.00 14.31 O ATOM 945 CB PRO A 64 13.436 -2.502 10.374 1.00 41.15 C ATOM 946 CG PRO A 64 12.657 -1.939 11.511 1.00 13.53 C ATOM 947 CD PRO A 64 11.590 -2.951 11.824 1.00 54.22 C ATOM 0 HA PRO A 64 13.401 -4.596 9.669 1.00 54.50 H new ATOM 0 HB2 PRO A 64 14.458 -2.123 10.368 1.00 41.15 H new ATOM 0 HB3 PRO A 64 12.991 -2.232 9.417 1.00 41.15 H new ATOM 0 HG2 PRO A 64 13.298 -1.767 12.376 1.00 13.53 H new ATOM 0 HG3 PRO A 64 12.217 -0.978 11.245 1.00 13.53 H new ATOM 0 HD2 PRO A 64 11.355 -2.971 12.888 1.00 54.22 H new ATOM 0 HD3 PRO A 64 10.662 -2.733 11.296 1.00 54.22 H new ATOM 955 N ARG A 65 15.108 -5.685 11.039 1.00 4.11 N ATOM 956 CA ARG A 65 16.294 -6.238 11.682 1.00 3.21 C ATOM 957 C ARG A 65 17.400 -6.488 10.661 1.00 50.23 C ATOM 958 O ARG A 65 17.152 -6.630 9.463 1.00 0.12 O ATOM 959 CB ARG A 65 15.948 -7.541 12.404 1.00 20.22 C ATOM 960 CG ARG A 65 15.015 -8.445 11.615 1.00 33.14 C ATOM 961 CD ARG A 65 15.397 -9.909 11.767 1.00 63.03 C ATOM 962 NE ARG A 65 14.671 -10.764 10.832 1.00 62.04 N ATOM 963 CZ ARG A 65 14.974 -10.867 9.542 1.00 2.53 C ATOM 964 NH1 ARG A 65 15.984 -10.171 9.038 1.00 23.40 N ATOM 965 NH2 ARG A 65 14.266 -11.666 8.755 1.00 64.13 N ATOM 0 H ARG A 65 14.672 -6.303 10.355 1.00 4.11 H new ATOM 0 HA ARG A 65 16.653 -5.511 12.410 1.00 3.21 H new ATOM 0 HB2 ARG A 65 16.869 -8.083 12.619 1.00 20.22 H new ATOM 0 HB3 ARG A 65 15.486 -7.304 13.362 1.00 20.22 H new ATOM 0 HG2 ARG A 65 13.990 -8.298 11.956 1.00 33.14 H new ATOM 0 HG3 ARG A 65 15.043 -8.168 10.561 1.00 33.14 H new ATOM 0 HD2 ARG A 65 16.469 -10.023 11.605 1.00 63.03 H new ATOM 0 HD3 ARG A 65 15.193 -10.233 12.788 1.00 63.03 H new ATOM 0 HE ARG A 65 13.888 -11.312 11.188 1.00 62.04 H new ATOM 0 HH11 ARG A 65 16.530 -9.555 9.641 1.00 23.40 H new ATOM 0 HH12 ARG A 65 16.215 -10.251 8.048 1.00 23.40 H new ATOM 0 HH21 ARG A 65 13.488 -12.202 9.140 1.00 64.13 H new ATOM 0 HH22 ARG A 65 14.499 -11.744 7.765 1.00 64.13 H new ATOM 979 N PRO A 66 18.650 -6.542 11.143 1.00 23.52 N ATOM 980 CA PRO A 66 19.819 -6.775 10.289 1.00 32.33 C ATOM 981 C PRO A 66 19.863 -8.198 9.742 1.00 31.04 C ATOM 982 O PRO A 66 20.584 -8.484 8.786 1.00 12.43 O ATOM 983 CB PRO A 66 21.001 -6.527 11.230 1.00 74.10 C ATOM 984 CG PRO A 66 20.464 -6.799 12.593 1.00 73.13 C ATOM 985 CD PRO A 66 19.019 -6.382 12.560 1.00 44.23 C ATOM 0 HA PRO A 66 19.815 -6.132 9.409 1.00 32.33 H new ATOM 0 HB2 PRO A 66 21.838 -7.185 10.996 1.00 74.10 H new ATOM 0 HB3 PRO A 66 21.366 -5.504 11.145 1.00 74.10 H new ATOM 0 HG2 PRO A 66 20.560 -7.855 12.847 1.00 73.13 H new ATOM 0 HG3 PRO A 66 21.015 -6.239 13.348 1.00 73.13 H new ATOM 0 HD2 PRO A 66 18.405 -7.008 13.208 1.00 44.23 H new ATOM 0 HD3 PRO A 66 18.890 -5.353 12.895 1.00 44.23 H new TER 993 PRO A 66