USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 383 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -107:sc= -0.254 (180deg=-0.472) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0.928 K(o=0.93,f=-0.0044) USER MOD Single : A 9 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.35) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.209! C(o=-0.21!,f=-9.2!) USER MOD Single : A 14 TYR OH : rot -16:sc= 1.18 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 151:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.43! C(o=-1.4!,f=-3!) USER MOD Single : A 27 THR OG1 : rot -3:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ -150:sc= 1.11 (180deg=0.634) USER MOD Single : A 29 ASN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -15:sc= 1.21 USER MOD Single : A 42 HIS : no HE2:sc= 0.149 K(o=0.15,f=-2.4!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= 1.21 (180deg=1.08) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.0715 X(o=-0.072,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -15.140 0.628 4.242 1.00 0.00 N ATOM 2 CA VAL A 1 -13.890 -0.029 3.907 1.00 0.00 C ATOM 3 C VAL A 1 -13.730 -0.036 2.384 1.00 0.00 C ATOM 4 O VAL A 1 -14.597 0.467 1.669 1.00 0.00 O ATOM 5 CB VAL A 1 -13.819 -1.436 4.530 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.793 -1.345 6.061 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.977 -2.336 4.081 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.942 1.567 4.644 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.718 0.733 3.384 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.657 0.055 4.939 1.00 0.00 H new ATOM 0 HA VAL A 1 -13.050 0.521 4.332 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.894 -1.891 4.175 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.743 -2.348 6.484 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.920 -0.774 6.377 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.698 -0.848 6.411 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.879 -3.316 4.549 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.924 -1.885 4.377 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.952 -2.448 2.997 1.00 0.00 H new ATOM 17 N ARG A 2 -12.606 -0.562 1.898 1.00 0.00 N ATOM 18 CA ARG A 2 -12.155 -0.497 0.516 1.00 0.00 C ATOM 19 C ARG A 2 -10.915 -1.389 0.435 1.00 0.00 C ATOM 20 O ARG A 2 -10.407 -1.810 1.475 1.00 0.00 O ATOM 21 CB ARG A 2 -11.790 0.959 0.149 1.00 0.00 C ATOM 22 CG ARG A 2 -10.723 1.470 1.126 1.00 0.00 C ATOM 23 CD ARG A 2 -10.135 2.854 0.864 1.00 0.00 C ATOM 24 NE ARG A 2 -9.007 3.009 1.793 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.309 4.116 2.077 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.631 5.301 1.557 1.00 0.00 N ATOM 27 NH2 ARG A 2 -7.353 4.037 3.002 1.00 0.00 N ATOM 0 H ARG A 2 -11.953 -1.072 2.494 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.929 -0.827 -0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.417 1.007 -0.874 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.676 1.592 0.195 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.156 1.472 2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.903 0.752 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.802 2.945 -0.170 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.882 3.631 1.028 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.718 2.164 2.285 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.427 5.381 0.925 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.081 6.127 1.791 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.170 3.150 3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.804 4.863 3.240 1.00 0.00 H new ATOM 38 N ASP A 3 -10.365 -1.563 -0.764 1.00 0.00 N ATOM 39 CA ASP A 3 -9.004 -2.043 -0.960 1.00 0.00 C ATOM 40 C ASP A 3 -8.224 -0.850 -1.511 1.00 0.00 C ATOM 41 O ASP A 3 -8.828 0.003 -2.162 1.00 0.00 O ATOM 42 CB ASP A 3 -9.000 -3.204 -1.955 1.00 0.00 C ATOM 43 CG ASP A 3 -9.762 -4.434 -1.490 1.00 0.00 C ATOM 44 OD1 ASP A 3 -9.987 -4.580 -0.267 1.00 0.00 O ATOM 45 OD2 ASP A 3 -10.052 -5.265 -2.381 1.00 0.00 O ATOM 0 H ASP A 3 -10.859 -1.372 -1.635 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.560 -2.413 -0.036 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.429 -2.861 -2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.968 -3.487 -2.159 1.00 0.00 H new ATOM 49 N ALA A 4 -6.921 -0.738 -1.233 1.00 0.00 N ATOM 50 CA ALA A 4 -6.178 0.469 -1.585 1.00 0.00 C ATOM 51 C ALA A 4 -4.666 0.267 -1.511 1.00 0.00 C ATOM 52 O ALA A 4 -4.186 -0.665 -0.874 1.00 0.00 O ATOM 53 CB ALA A 4 -6.597 1.623 -0.672 1.00 0.00 C ATOM 0 H ALA A 4 -6.368 -1.460 -0.771 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.420 0.708 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.039 2.520 -0.940 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.664 1.811 -0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.387 1.361 0.365 1.00 0.00 H new ATOM 59 N TYR A 5 -3.920 1.165 -2.161 1.00 0.00 N ATOM 60 CA TYR A 5 -2.474 1.099 -2.287 1.00 0.00 C ATOM 61 C TYR A 5 -1.850 1.750 -1.056 1.00 0.00 C ATOM 62 O TYR A 5 -1.656 2.961 -1.075 1.00 0.00 O ATOM 63 CB TYR A 5 -2.051 1.846 -3.561 1.00 0.00 C ATOM 64 CG TYR A 5 -2.623 1.286 -4.848 1.00 0.00 C ATOM 65 CD1 TYR A 5 -2.072 0.122 -5.413 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.684 1.946 -5.498 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.572 -0.369 -6.631 1.00 0.00 C ATOM 68 CE2 TYR A 5 -4.196 1.438 -6.705 1.00 0.00 C ATOM 69 CZ TYR A 5 -3.643 0.278 -7.268 1.00 0.00 C ATOM 70 OH TYR A 5 -4.139 -0.235 -8.428 1.00 0.00 O ATOM 0 H TYR A 5 -4.324 1.979 -2.625 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.138 0.064 -2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.353 2.889 -3.470 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.963 1.833 -3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.266 -0.394 -4.912 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.105 2.843 -5.069 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.131 -1.247 -7.079 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.015 1.941 -7.199 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.878 0.326 -8.744 1.00 0.00 H new ATOM 79 N ILE A 6 -1.576 1.011 0.024 1.00 0.00 N ATOM 80 CA ILE A 6 -1.167 1.652 1.268 1.00 0.00 C ATOM 81 C ILE A 6 0.107 2.482 1.084 1.00 0.00 C ATOM 82 O ILE A 6 1.022 2.072 0.368 1.00 0.00 O ATOM 83 CB ILE A 6 -1.040 0.627 2.404 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.911 1.368 3.743 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.109 -0.375 2.185 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.064 0.412 4.918 1.00 0.00 C ATOM 0 H ILE A 6 -1.629 -0.007 0.059 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.951 2.352 1.557 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.946 0.021 2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.059 1.862 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.670 2.148 3.804 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.147 -1.073 3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.060 -0.926 1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.054 0.164 2.119 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.968 0.965 5.852 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.045 -0.062 4.876 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.289 -0.353 4.868 1.00 0.00 H new ATOM 97 N ALA A 7 0.159 3.644 1.740 1.00 0.00 N ATOM 98 CA ALA A 7 1.303 4.542 1.699 1.00 0.00 C ATOM 99 C ALA A 7 1.848 4.810 3.103 1.00 0.00 C ATOM 100 O ALA A 7 1.257 4.415 4.108 1.00 0.00 O ATOM 101 CB ALA A 7 0.897 5.842 1.004 1.00 0.00 C ATOM 0 H ALA A 7 -0.606 3.987 2.321 1.00 0.00 H new ATOM 0 HA ALA A 7 2.106 4.071 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.751 6.519 0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.567 5.624 -0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.083 6.311 1.557 1.00 0.00 H new ATOM 107 N GLN A 8 3.009 5.460 3.149 1.00 0.00 N ATOM 108 CA GLN A 8 3.706 5.931 4.330 1.00 0.00 C ATOM 109 C GLN A 8 3.392 7.413 4.552 1.00 0.00 C ATOM 110 O GLN A 8 2.759 8.063 3.720 1.00 0.00 O ATOM 111 CB GLN A 8 5.216 5.770 4.089 1.00 0.00 C ATOM 112 CG GLN A 8 5.623 4.312 3.897 1.00 0.00 C ATOM 113 CD GLN A 8 7.137 4.153 3.793 1.00 0.00 C ATOM 114 OE1 GLN A 8 7.832 4.197 4.802 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.675 3.967 2.592 1.00 0.00 N ATOM 0 H GLN A 8 3.520 5.685 2.295 1.00 0.00 H new ATOM 0 HA GLN A 8 3.392 5.361 5.205 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.504 6.344 3.208 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.763 6.189 4.934 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.252 3.718 4.733 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.154 3.920 2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.078 3.934 1.765 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.685 3.858 2.497 1.00 0.00 H new ATOM 122 N ASN A 9 3.918 7.959 5.649 1.00 0.00 N ATOM 123 CA ASN A 9 4.128 9.389 5.817 1.00 0.00 C ATOM 124 C ASN A 9 5.317 9.776 4.924 1.00 0.00 C ATOM 125 O ASN A 9 6.449 9.505 5.321 1.00 0.00 O ATOM 126 CB ASN A 9 4.443 9.655 7.296 1.00 0.00 C ATOM 127 CG ASN A 9 4.821 11.110 7.562 1.00 0.00 C ATOM 128 OD1 ASN A 9 4.027 11.871 8.103 1.00 0.00 O ATOM 129 ND2 ASN A 9 6.039 11.503 7.203 1.00 0.00 N ATOM 0 H ASN A 9 4.213 7.408 6.455 1.00 0.00 H new ATOM 0 HA ASN A 9 3.252 9.974 5.537 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.576 9.392 7.902 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.261 9.007 7.612 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.337 12.463 7.376 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.676 10.844 6.755 1.00 0.00 H new ATOM 135 N TYR A 10 5.156 10.378 3.740 1.00 0.00 N ATOM 136 CA TYR A 10 3.964 10.941 3.122 1.00 0.00 C ATOM 137 C TYR A 10 3.819 10.434 1.690 1.00 0.00 C ATOM 138 O TYR A 10 4.570 10.834 0.804 1.00 0.00 O ATOM 139 CB TYR A 10 4.090 12.469 3.104 1.00 0.00 C ATOM 140 CG TYR A 10 3.654 13.145 4.386 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.283 13.217 4.699 1.00 0.00 C ATOM 142 CD2 TYR A 10 4.597 13.755 5.232 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.858 13.887 5.859 1.00 0.00 C ATOM 144 CE2 TYR A 10 4.168 14.459 6.370 1.00 0.00 C ATOM 145 CZ TYR A 10 2.802 14.505 6.697 1.00 0.00 C ATOM 146 OH TYR A 10 2.391 15.200 7.795 1.00 0.00 O ATOM 0 H TYR A 10 5.960 10.492 3.123 1.00 0.00 H new ATOM 0 HA TYR A 10 3.087 10.639 3.694 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.128 12.734 2.902 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.495 12.861 2.279 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.556 12.756 4.046 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.651 13.682 5.007 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.807 13.927 6.106 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.889 14.966 6.994 1.00 0.00 H new ATOM 0 HH TYR A 10 3.172 15.562 8.264 1.00 0.00 H new ATOM 155 N ASN A 11 2.808 9.595 1.463 1.00 0.00 N ATOM 156 CA ASN A 11 2.257 9.232 0.161 1.00 0.00 C ATOM 157 C ASN A 11 3.128 8.246 -0.615 1.00 0.00 C ATOM 158 O ASN A 11 2.860 7.998 -1.790 1.00 0.00 O ATOM 159 CB ASN A 11 1.999 10.466 -0.721 1.00 0.00 C ATOM 160 CG ASN A 11 0.899 10.215 -1.748 1.00 0.00 C ATOM 161 OD1 ASN A 11 0.187 9.225 -1.694 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.788 11.057 -2.767 1.00 0.00 N ATOM 0 H ASN A 11 2.325 9.124 2.228 1.00 0.00 H new ATOM 0 HA ASN A 11 1.311 8.741 0.390 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.720 11.310 -0.090 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.919 10.742 -1.236 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.108 10.877 -3.505 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.383 11.884 -2.812 1.00 0.00 H new ATOM 168 N CYS A 12 4.183 7.713 0.002 1.00 0.00 N ATOM 169 CA CYS A 12 5.157 6.850 -0.654 1.00 0.00 C ATOM 170 C CYS A 12 4.818 5.397 -0.337 1.00 0.00 C ATOM 171 O CYS A 12 4.489 5.084 0.803 1.00 0.00 O ATOM 172 CB CYS A 12 6.564 7.172 -0.145 1.00 0.00 C ATOM 173 SG CYS A 12 7.121 8.888 -0.306 1.00 0.00 S ATOM 0 H CYS A 12 4.385 7.874 0.989 1.00 0.00 H new ATOM 0 HA CYS A 12 5.126 7.013 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.615 6.896 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.271 6.535 -0.676 1.00 0.00 H new ATOM 177 N VAL A 13 4.901 4.504 -1.321 1.00 0.00 N ATOM 178 CA VAL A 13 4.714 3.072 -1.096 1.00 0.00 C ATOM 179 C VAL A 13 5.866 2.498 -0.264 1.00 0.00 C ATOM 180 O VAL A 13 6.818 3.206 0.067 1.00 0.00 O ATOM 181 CB VAL A 13 4.543 2.333 -2.436 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.119 2.552 -2.955 1.00 0.00 C ATOM 183 CG2 VAL A 13 5.591 2.764 -3.472 1.00 0.00 C ATOM 0 H VAL A 13 5.098 4.750 -2.291 1.00 0.00 H new ATOM 0 HA VAL A 13 3.799 2.923 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 13 4.704 1.268 -2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.993 2.030 -3.904 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.404 2.164 -2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.945 3.618 -3.101 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.431 2.217 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.498 3.834 -3.661 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.589 2.548 -3.091 1.00 0.00 H new ATOM 193 N TYR A 14 5.766 1.215 0.085 1.00 0.00 N ATOM 194 CA TYR A 14 6.744 0.493 0.882 1.00 0.00 C ATOM 195 C TYR A 14 7.644 -0.331 -0.036 1.00 0.00 C ATOM 196 O TYR A 14 7.251 -0.686 -1.149 1.00 0.00 O ATOM 197 CB TYR A 14 6.013 -0.412 1.877 1.00 0.00 C ATOM 198 CG TYR A 14 5.133 0.343 2.854 1.00 0.00 C ATOM 199 CD1 TYR A 14 3.857 0.789 2.462 1.00 0.00 C ATOM 200 CD2 TYR A 14 5.615 0.662 4.136 1.00 0.00 C ATOM 201 CE1 TYR A 14 3.088 1.573 3.336 1.00 0.00 C ATOM 202 CE2 TYR A 14 4.792 1.348 5.045 1.00 0.00 C ATOM 203 CZ TYR A 14 3.532 1.817 4.643 1.00 0.00 C ATOM 204 OH TYR A 14 2.808 2.606 5.486 1.00 0.00 O ATOM 0 H TYR A 14 4.974 0.635 -0.191 1.00 0.00 H new ATOM 0 HA TYR A 14 7.366 1.196 1.436 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.400 -1.124 1.325 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.748 -0.991 2.436 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.469 0.528 1.488 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.618 0.380 4.422 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.150 1.990 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.130 1.515 6.057 1.00 0.00 H new ATOM 0 HH TYR A 14 2.157 3.125 4.970 1.00 0.00 H new ATOM 213 N HIS A 15 8.850 -0.655 0.434 1.00 0.00 N ATOM 214 CA HIS A 15 9.819 -1.447 -0.310 1.00 0.00 C ATOM 215 C HIS A 15 9.369 -2.910 -0.342 1.00 0.00 C ATOM 216 O HIS A 15 9.894 -3.749 0.388 1.00 0.00 O ATOM 217 CB HIS A 15 11.208 -1.278 0.323 1.00 0.00 C ATOM 218 CG HIS A 15 11.654 0.158 0.453 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.300 0.705 1.539 1.00 0.00 N ATOM 220 CD2 HIS A 15 11.465 1.161 -0.462 1.00 0.00 C ATOM 221 CE1 HIS A 15 12.494 2.010 1.279 1.00 0.00 C ATOM 222 NE2 HIS A 15 11.999 2.335 0.075 1.00 0.00 N ATOM 0 H HIS A 15 9.181 -0.369 1.355 1.00 0.00 H new ATOM 0 HA HIS A 15 9.882 -1.102 -1.342 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.203 -1.737 1.312 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.938 -1.821 -0.277 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.988 1.061 -1.426 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.982 2.703 1.949 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.010 3.257 -0.362 1.00 0.00 H new ATOM 229 N CYS A 16 8.366 -3.211 -1.171 1.00 0.00 N ATOM 230 CA CYS A 16 7.745 -4.526 -1.198 1.00 0.00 C ATOM 231 C CYS A 16 8.670 -5.632 -1.706 1.00 0.00 C ATOM 232 O CYS A 16 8.599 -6.037 -2.866 1.00 0.00 O ATOM 233 CB CYS A 16 6.421 -4.525 -1.952 1.00 0.00 C ATOM 234 SG CYS A 16 5.669 -6.161 -1.811 1.00 0.00 S ATOM 0 H CYS A 16 7.967 -2.549 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 16 7.535 -4.760 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.754 -3.767 -1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.584 -4.274 -3.000 1.00 0.00 H new ATOM 238 N ALA A 17 9.498 -6.160 -0.804 1.00 0.00 N ATOM 239 CA ALA A 17 10.300 -7.354 -1.025 1.00 0.00 C ATOM 240 C ALA A 17 9.435 -8.523 -1.507 1.00 0.00 C ATOM 241 O ALA A 17 9.848 -9.271 -2.392 1.00 0.00 O ATOM 242 CB ALA A 17 11.035 -7.717 0.268 1.00 0.00 C ATOM 0 H ALA A 17 9.630 -5.755 0.123 1.00 0.00 H new ATOM 0 HA ALA A 17 11.030 -7.148 -1.808 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.637 -8.611 0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.683 -6.892 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.309 -7.907 1.058 1.00 0.00 H new ATOM 248 N ARG A 18 8.241 -8.686 -0.922 1.00 0.00 N ATOM 249 CA ARG A 18 7.268 -9.674 -1.360 1.00 0.00 C ATOM 250 C ARG A 18 5.878 -9.294 -0.874 1.00 0.00 C ATOM 251 O ARG A 18 5.744 -8.655 0.173 1.00 0.00 O ATOM 252 CB ARG A 18 7.635 -11.075 -0.831 1.00 0.00 C ATOM 253 CG ARG A 18 7.489 -12.162 -1.904 1.00 0.00 C ATOM 254 CD ARG A 18 8.560 -12.003 -2.990 1.00 0.00 C ATOM 255 NE ARG A 18 8.509 -13.089 -3.977 1.00 0.00 N ATOM 256 CZ ARG A 18 9.287 -13.127 -5.072 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.169 -12.145 -5.290 1.00 0.00 N ATOM 258 NH2 ARG A 18 9.182 -14.145 -5.934 1.00 0.00 N ATOM 0 H ARG A 18 7.929 -8.128 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 18 7.276 -9.697 -2.450 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.662 -11.065 -0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.997 -11.318 0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.574 -13.147 -1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.498 -12.105 -2.353 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.424 -11.047 -3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.546 -11.981 -2.526 1.00 0.00 H new ATOM 0 HE ARG A 18 7.850 -13.853 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.248 -11.374 -4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.763 -12.168 -6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.511 -14.893 -5.760 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.773 -14.173 -6.765 1.00 0.00 H new ATOM 269 N ASP A 19 4.861 -9.742 -1.613 1.00 0.00 N ATOM 270 CA ASP A 19 3.459 -9.673 -1.247 1.00 0.00 C ATOM 271 C ASP A 19 3.284 -9.964 0.234 1.00 0.00 C ATOM 272 O ASP A 19 2.757 -9.129 0.952 1.00 0.00 O ATOM 273 CB ASP A 19 2.672 -10.672 -2.101 1.00 0.00 C ATOM 274 CG ASP A 19 2.839 -10.353 -3.574 1.00 0.00 C ATOM 275 OD1 ASP A 19 3.977 -10.574 -4.046 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.859 -9.847 -4.163 1.00 0.00 O ATOM 0 H ASP A 19 5.007 -10.181 -2.522 1.00 0.00 H new ATOM 0 HA ASP A 19 3.079 -8.669 -1.433 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.020 -11.685 -1.900 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.616 -10.638 -1.832 1.00 0.00 H new ATOM 280 N ALA A 20 3.766 -11.124 0.691 1.00 0.00 N ATOM 281 CA ALA A 20 3.650 -11.567 2.076 1.00 0.00 C ATOM 282 C ALA A 20 4.150 -10.511 3.066 1.00 0.00 C ATOM 283 O ALA A 20 3.440 -10.179 4.013 1.00 0.00 O ATOM 284 CB ALA A 20 4.401 -12.888 2.259 1.00 0.00 C ATOM 0 H ALA A 20 4.256 -11.791 0.094 1.00 0.00 H new ATOM 0 HA ALA A 20 2.593 -11.720 2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.313 -13.216 3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.973 -13.644 1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.453 -12.746 2.012 1.00 0.00 H new ATOM 290 N TYR A 21 5.349 -9.962 2.845 1.00 0.00 N ATOM 291 CA TYR A 21 5.883 -8.894 3.688 1.00 0.00 C ATOM 292 C TYR A 21 4.871 -7.755 3.778 1.00 0.00 C ATOM 293 O TYR A 21 4.490 -7.317 4.865 1.00 0.00 O ATOM 294 CB TYR A 21 7.234 -8.402 3.137 1.00 0.00 C ATOM 295 CG TYR A 21 7.552 -6.944 3.422 1.00 0.00 C ATOM 296 CD1 TYR A 21 7.907 -6.538 4.722 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.296 -5.972 2.436 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.010 -5.170 5.030 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.377 -4.604 2.751 1.00 0.00 C ATOM 300 CZ TYR A 21 7.737 -4.204 4.046 1.00 0.00 C ATOM 301 OH TYR A 21 7.799 -2.875 4.347 1.00 0.00 O ATOM 0 H TYR A 21 5.968 -10.243 2.085 1.00 0.00 H new ATOM 0 HA TYR A 21 6.056 -9.279 4.693 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.027 -9.020 3.557 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.247 -8.557 2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.101 -7.278 5.484 1.00 0.00 H new ATOM 0 HD2 TYR A 21 7.036 -6.278 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.299 -4.861 6.024 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.162 -3.862 1.996 1.00 0.00 H new ATOM 0 HH TYR A 21 8.044 -2.369 3.544 1.00 0.00 H new ATOM 310 N CYS A 22 4.432 -7.258 2.624 1.00 0.00 N ATOM 311 CA CYS A 22 3.516 -6.128 2.654 1.00 0.00 C ATOM 312 C CYS A 22 2.136 -6.538 3.176 1.00 0.00 C ATOM 313 O CYS A 22 1.435 -5.716 3.746 1.00 0.00 O ATOM 314 CB CYS A 22 3.480 -5.366 1.331 1.00 0.00 C ATOM 315 SG CYS A 22 3.523 -3.571 1.583 1.00 0.00 S ATOM 0 H CYS A 22 4.683 -7.602 1.697 1.00 0.00 H new ATOM 0 HA CYS A 22 3.905 -5.409 3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.328 -5.667 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.577 -5.634 0.782 1.00 0.00 H new ATOM 319 N ASN A 23 1.755 -7.814 3.050 1.00 0.00 N ATOM 320 CA ASN A 23 0.562 -8.396 3.657 1.00 0.00 C ATOM 321 C ASN A 23 0.674 -8.322 5.178 1.00 0.00 C ATOM 322 O ASN A 23 -0.296 -7.947 5.839 1.00 0.00 O ATOM 323 CB ASN A 23 0.311 -9.826 3.127 1.00 0.00 C ATOM 324 CG ASN A 23 0.150 -10.935 4.169 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.794 -11.974 4.079 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.744 -10.777 5.139 1.00 0.00 N ATOM 0 H ASN A 23 2.290 -8.489 2.503 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.317 -7.819 3.370 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.589 -9.806 2.512 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.140 -10.095 2.472 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.899 -11.524 5.816 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.275 -9.909 5.206 1.00 0.00 H new ATOM 332 N GLU A 24 1.831 -8.691 5.737 1.00 0.00 N ATOM 333 CA GLU A 24 2.085 -8.537 7.151 1.00 0.00 C ATOM 334 C GLU A 24 1.861 -7.071 7.506 1.00 0.00 C ATOM 335 O GLU A 24 1.041 -6.778 8.369 1.00 0.00 O ATOM 336 CB GLU A 24 3.493 -9.037 7.503 1.00 0.00 C ATOM 337 CG GLU A 24 3.820 -8.696 8.957 1.00 0.00 C ATOM 338 CD GLU A 24 5.149 -9.267 9.433 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.841 -9.896 8.604 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.448 -9.041 10.626 1.00 0.00 O ATOM 0 H GLU A 24 2.606 -9.101 5.216 1.00 0.00 H new ATOM 0 HA GLU A 24 1.402 -9.145 7.744 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.554 -10.115 7.351 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.227 -8.580 6.840 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.838 -7.612 9.072 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.022 -9.072 9.598 1.00 0.00 H new ATOM 345 N LEU A 25 2.532 -6.152 6.808 1.00 0.00 N ATOM 346 CA LEU A 25 2.381 -4.715 7.036 1.00 0.00 C ATOM 347 C LEU A 25 0.903 -4.300 7.068 1.00 0.00 C ATOM 348 O LEU A 25 0.466 -3.622 7.997 1.00 0.00 O ATOM 349 CB LEU A 25 3.190 -3.925 5.995 1.00 0.00 C ATOM 350 CG LEU A 25 3.311 -2.439 6.354 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.678 -1.930 5.900 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.230 -1.595 5.664 1.00 0.00 C ATOM 0 H LEU A 25 3.195 -6.384 6.069 1.00 0.00 H new ATOM 0 HA LEU A 25 2.784 -4.475 8.020 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.187 -4.358 5.909 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.715 -4.023 5.019 1.00 0.00 H new ATOM 0 HG LEU A 25 3.188 -2.344 7.433 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.775 -0.874 6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.462 -2.495 6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.774 -2.057 4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.351 -0.549 5.945 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.326 -1.694 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.244 -1.942 5.974 1.00 0.00 H new ATOM 363 N CYS A 26 0.122 -4.723 6.071 1.00 0.00 N ATOM 364 CA CYS A 26 -1.305 -4.448 5.971 1.00 0.00 C ATOM 365 C CYS A 26 -2.002 -4.889 7.258 1.00 0.00 C ATOM 366 O CYS A 26 -2.676 -4.084 7.903 1.00 0.00 O ATOM 367 CB CYS A 26 -1.910 -5.156 4.749 1.00 0.00 C ATOM 368 SG CYS A 26 -1.354 -4.602 3.116 1.00 0.00 S ATOM 0 H CYS A 26 0.478 -5.280 5.294 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.453 -3.376 5.839 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.697 -6.222 4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.993 -5.043 4.794 1.00 0.00 H new ATOM 372 N THR A 27 -1.813 -6.145 7.673 1.00 0.00 N ATOM 373 CA THR A 27 -2.429 -6.640 8.904 1.00 0.00 C ATOM 374 C THR A 27 -1.937 -5.874 10.138 1.00 0.00 C ATOM 375 O THR A 27 -2.690 -5.654 11.083 1.00 0.00 O ATOM 376 CB THR A 27 -2.255 -8.160 9.048 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.899 -8.550 9.080 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.960 -8.907 7.913 1.00 0.00 C ATOM 0 H THR A 27 -1.243 -6.831 7.178 1.00 0.00 H new ATOM 0 HA THR A 27 -3.500 -6.451 8.833 1.00 0.00 H new ATOM 0 HB THR A 27 -2.710 -8.424 10.003 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.329 -7.763 8.952 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.820 -9.980 8.041 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.025 -8.676 7.931 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.538 -8.598 6.957 1.00 0.00 H new ATOM 386 N LYS A 28 -0.677 -5.439 10.122 1.00 0.00 N ATOM 387 CA LYS A 28 -0.042 -4.698 11.183 1.00 0.00 C ATOM 388 C LYS A 28 -0.561 -3.264 11.247 1.00 0.00 C ATOM 389 O LYS A 28 -0.445 -2.663 12.316 1.00 0.00 O ATOM 390 CB LYS A 28 1.476 -4.737 10.956 1.00 0.00 C ATOM 391 CG LYS A 28 2.162 -5.876 11.719 1.00 0.00 C ATOM 392 CD LYS A 28 2.720 -5.486 13.100 1.00 0.00 C ATOM 393 CE LYS A 28 1.681 -5.109 14.172 1.00 0.00 C ATOM 394 NZ LYS A 28 1.258 -3.690 14.120 1.00 0.00 N ATOM 0 H LYS A 28 -0.055 -5.606 9.331 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.280 -5.155 12.144 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.677 -4.847 9.890 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.910 -3.786 11.265 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.448 -6.689 11.848 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.979 -6.263 11.109 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.314 -6.318 13.477 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.399 -4.643 12.970 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.804 -5.745 14.054 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.097 -5.319 15.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.001 -3.369 15.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.040 -3.108 13.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.435 -3.596 13.491 1.00 0.00 H new ATOM 404 N ASN A 29 -1.078 -2.717 10.143 1.00 0.00 N ATOM 405 CA ASN A 29 -1.680 -1.389 10.117 1.00 0.00 C ATOM 406 C ASN A 29 -3.149 -1.511 10.506 1.00 0.00 C ATOM 407 O ASN A 29 -3.606 -0.840 11.427 1.00 0.00 O ATOM 408 CB ASN A 29 -1.530 -0.747 8.730 1.00 0.00 C ATOM 409 CG ASN A 29 -0.162 -0.099 8.554 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.050 1.119 8.481 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.896 -0.900 8.492 1.00 0.00 N ATOM 0 H ASN A 29 -1.089 -3.189 9.239 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.168 -0.742 10.829 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.675 -1.505 7.960 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.309 0.003 8.590 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.830 -0.504 8.381 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.775 -1.911 8.555 1.00 0.00 H new ATOM 417 N GLY A 30 -3.876 -2.376 9.800 1.00 0.00 N ATOM 418 CA GLY A 30 -5.280 -2.656 10.048 1.00 0.00 C ATOM 419 C GLY A 30 -6.014 -2.920 8.737 1.00 0.00 C ATOM 420 O GLY A 30 -7.026 -2.282 8.461 1.00 0.00 O ATOM 0 H GLY A 30 -3.491 -2.912 9.022 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.374 -3.521 10.704 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.739 -1.813 10.565 1.00 0.00 H new ATOM 424 N ALA A 31 -5.496 -3.854 7.934 1.00 0.00 N ATOM 425 CA ALA A 31 -6.136 -4.350 6.722 1.00 0.00 C ATOM 426 C ALA A 31 -6.220 -5.877 6.782 1.00 0.00 C ATOM 427 O ALA A 31 -5.587 -6.495 7.635 1.00 0.00 O ATOM 428 CB ALA A 31 -5.357 -3.867 5.495 1.00 0.00 C ATOM 0 H ALA A 31 -4.595 -4.295 8.118 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.151 -3.961 6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.837 -4.239 4.590 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.345 -2.777 5.478 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.334 -4.241 5.543 1.00 0.00 H new ATOM 434 N LYS A 32 -7.000 -6.498 5.893 1.00 0.00 N ATOM 435 CA LYS A 32 -7.224 -7.937 5.930 1.00 0.00 C ATOM 436 C LYS A 32 -5.956 -8.702 5.548 1.00 0.00 C ATOM 437 O LYS A 32 -5.665 -9.753 6.119 1.00 0.00 O ATOM 438 CB LYS A 32 -8.396 -8.285 5.000 1.00 0.00 C ATOM 439 CG LYS A 32 -8.769 -9.772 4.974 1.00 0.00 C ATOM 440 CD LYS A 32 -9.190 -10.250 6.368 1.00 0.00 C ATOM 441 CE LYS A 32 -9.835 -11.639 6.301 1.00 0.00 C ATOM 442 NZ LYS A 32 -10.286 -12.093 7.633 1.00 0.00 N ATOM 0 H LYS A 32 -7.488 -6.019 5.136 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.478 -8.238 6.946 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.270 -7.710 5.307 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.146 -7.969 3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.582 -9.936 4.267 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.920 -10.359 4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.320 -10.280 7.024 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.893 -9.539 6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.684 -11.614 5.618 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.120 -12.354 5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.717 -13.036 7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.471 -12.140 8.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.987 -11.423 8.009 1.00 0.00 H new ATOM 452 N SER A 33 -5.232 -8.187 4.556 1.00 0.00 N ATOM 453 CA SER A 33 -4.057 -8.774 3.929 1.00 0.00 C ATOM 454 C SER A 33 -3.615 -7.766 2.865 1.00 0.00 C ATOM 455 O SER A 33 -4.072 -6.625 2.902 1.00 0.00 O ATOM 456 CB SER A 33 -4.405 -10.154 3.342 1.00 0.00 C ATOM 457 OG SER A 33 -5.545 -10.068 2.506 1.00 0.00 O ATOM 0 H SER A 33 -5.471 -7.285 4.143 1.00 0.00 H new ATOM 0 HA SER A 33 -3.245 -8.954 4.633 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.558 -10.537 2.773 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.592 -10.862 4.150 1.00 0.00 H new ATOM 0 HG SER A 33 -5.750 -10.954 2.141 1.00 0.00 H new ATOM 462 N GLY A 34 -2.774 -8.157 1.906 1.00 0.00 N ATOM 463 CA GLY A 34 -2.496 -7.350 0.733 1.00 0.00 C ATOM 464 C GLY A 34 -1.690 -8.164 -0.266 1.00 0.00 C ATOM 465 O GLY A 34 -1.215 -9.246 0.081 1.00 0.00 O ATOM 0 H GLY A 34 -2.270 -9.043 1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.429 -7.018 0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.944 -6.454 1.018 1.00 0.00 H new ATOM 469 N SER A 35 -1.530 -7.626 -1.477 1.00 0.00 N ATOM 470 CA SER A 35 -0.656 -8.165 -2.510 1.00 0.00 C ATOM 471 C SER A 35 0.080 -6.991 -3.149 1.00 0.00 C ATOM 472 O SER A 35 -0.344 -5.847 -2.981 1.00 0.00 O ATOM 473 CB SER A 35 -1.468 -8.935 -3.558 1.00 0.00 C ATOM 474 OG SER A 35 -2.345 -9.859 -2.938 1.00 0.00 O ATOM 0 H SER A 35 -2.020 -6.781 -1.770 1.00 0.00 H new ATOM 0 HA SER A 35 0.057 -8.867 -2.077 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.041 -8.235 -4.166 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.793 -9.463 -4.231 1.00 0.00 H new ATOM 0 HG SER A 35 -2.854 -10.338 -3.625 1.00 0.00 H new ATOM 479 N CYS A 36 1.170 -7.248 -3.873 1.00 0.00 N ATOM 480 CA CYS A 36 2.026 -6.201 -4.415 1.00 0.00 C ATOM 481 C CYS A 36 1.956 -6.162 -5.936 1.00 0.00 C ATOM 482 O CYS A 36 2.742 -6.843 -6.596 1.00 0.00 O ATOM 483 CB CYS A 36 3.466 -6.374 -3.930 1.00 0.00 C ATOM 484 SG CYS A 36 3.657 -5.893 -2.207 1.00 0.00 S ATOM 0 H CYS A 36 1.482 -8.192 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 36 1.660 -5.243 -4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.767 -7.414 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.132 -5.774 -4.550 1.00 0.00 H new ATOM 488 N PRO A 37 1.054 -5.358 -6.527 1.00 0.00 N ATOM 489 CA PRO A 37 1.094 -5.078 -7.950 1.00 0.00 C ATOM 490 C PRO A 37 2.400 -4.362 -8.311 1.00 0.00 C ATOM 491 O PRO A 37 2.491 -3.131 -8.327 1.00 0.00 O ATOM 492 CB PRO A 37 -0.165 -4.266 -8.266 1.00 0.00 C ATOM 493 CG PRO A 37 -0.531 -3.632 -6.928 1.00 0.00 C ATOM 494 CD PRO A 37 -0.061 -4.662 -5.903 1.00 0.00 C ATOM 0 HA PRO A 37 1.091 -5.984 -8.557 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.026 -3.511 -9.028 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.968 -4.901 -8.641 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.033 -2.672 -6.789 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.603 -3.449 -6.851 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.248 -4.179 -4.976 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.863 -5.355 -5.649 1.00 0.00 H new ATOM 499 N TYR A 38 3.407 -5.177 -8.620 1.00 0.00 N ATOM 500 CA TYR A 38 4.545 -4.816 -9.443 1.00 0.00 C ATOM 501 C TYR A 38 4.063 -4.627 -10.879 1.00 0.00 C ATOM 502 O TYR A 38 2.994 -5.123 -11.234 1.00 0.00 O ATOM 503 CB TYR A 38 5.581 -5.945 -9.406 1.00 0.00 C ATOM 504 CG TYR A 38 5.912 -6.502 -8.037 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.076 -5.643 -6.937 1.00 0.00 C ATOM 506 CD2 TYR A 38 6.136 -7.882 -7.883 1.00 0.00 C ATOM 507 CE1 TYR A 38 6.595 -6.137 -5.731 1.00 0.00 C ATOM 508 CE2 TYR A 38 6.591 -8.386 -6.651 1.00 0.00 C ATOM 509 CZ TYR A 38 6.849 -7.510 -5.583 1.00 0.00 C ATOM 510 OH TYR A 38 7.432 -7.980 -4.444 1.00 0.00 O ATOM 0 H TYR A 38 3.448 -6.141 -8.289 1.00 0.00 H new ATOM 0 HA TYR A 38 4.998 -3.897 -9.071 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.220 -6.762 -10.031 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.502 -5.580 -9.860 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.802 -4.602 -7.020 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.959 -8.554 -8.710 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.800 -5.460 -4.915 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.742 -9.448 -6.526 1.00 0.00 H new ATOM 0 HH TYR A 38 7.821 -7.233 -3.944 1.00 0.00 H new ATOM 519 N LEU A 39 4.866 -3.936 -11.698 1.00 0.00 N ATOM 520 CA LEU A 39 4.555 -3.561 -13.075 1.00 0.00 C ATOM 521 C LEU A 39 3.064 -3.234 -13.261 1.00 0.00 C ATOM 522 O LEU A 39 2.429 -3.693 -14.207 1.00 0.00 O ATOM 523 CB LEU A 39 5.134 -4.570 -14.091 1.00 0.00 C ATOM 524 CG LEU A 39 5.032 -6.067 -13.722 1.00 0.00 C ATOM 525 CD1 LEU A 39 4.736 -6.896 -14.978 1.00 0.00 C ATOM 526 CD2 LEU A 39 6.342 -6.564 -13.098 1.00 0.00 C ATOM 0 H LEU A 39 5.787 -3.612 -11.403 1.00 0.00 H new ATOM 0 HA LEU A 39 5.068 -2.625 -13.295 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.628 -4.420 -15.045 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.186 -4.329 -14.247 1.00 0.00 H new ATOM 0 HG LEU A 39 4.224 -6.183 -12.999 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.666 -7.950 -14.710 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.793 -6.569 -15.416 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.539 -6.759 -15.702 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.247 -7.620 -12.846 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.157 -6.432 -13.810 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.554 -5.993 -12.194 1.00 0.00 H new ATOM 537 N GLY A 40 2.522 -2.427 -12.341 1.00 0.00 N ATOM 538 CA GLY A 40 1.086 -2.249 -12.172 1.00 0.00 C ATOM 539 C GLY A 40 0.634 -0.798 -12.335 1.00 0.00 C ATOM 540 O GLY A 40 1.378 0.049 -12.829 1.00 0.00 O ATOM 0 H GLY A 40 3.080 -1.876 -11.689 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.562 -2.870 -12.899 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.797 -2.604 -11.183 1.00 0.00 H new ATOM 544 N GLU A 41 -0.595 -0.527 -11.884 1.00 0.00 N ATOM 545 CA GLU A 41 -1.297 0.747 -12.009 1.00 0.00 C ATOM 546 C GLU A 41 -0.464 1.920 -11.481 1.00 0.00 C ATOM 547 O GLU A 41 -0.459 3.008 -12.053 1.00 0.00 O ATOM 548 CB GLU A 41 -2.629 0.626 -11.249 1.00 0.00 C ATOM 549 CG GLU A 41 -3.565 1.829 -11.433 1.00 0.00 C ATOM 550 CD GLU A 41 -3.974 2.050 -12.884 1.00 0.00 C ATOM 551 OE1 GLU A 41 -4.121 1.033 -13.595 1.00 0.00 O ATOM 552 OE2 GLU A 41 -4.129 3.234 -13.249 1.00 0.00 O ATOM 0 H GLU A 41 -1.153 -1.229 -11.397 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.478 0.959 -13.063 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.144 -0.276 -11.580 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.419 0.501 -10.187 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.460 1.682 -10.828 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.072 2.726 -11.060 1.00 0.00 H new ATOM 557 N HIS A 42 0.231 1.719 -10.360 1.00 0.00 N ATOM 558 CA HIS A 42 1.134 2.713 -9.788 1.00 0.00 C ATOM 559 C HIS A 42 2.566 2.180 -9.819 1.00 0.00 C ATOM 560 O HIS A 42 3.352 2.408 -8.902 1.00 0.00 O ATOM 561 CB HIS A 42 0.640 3.106 -8.391 1.00 0.00 C ATOM 562 CG HIS A 42 -0.725 3.753 -8.412 1.00 0.00 C ATOM 563 ND1 HIS A 42 -1.398 4.208 -9.528 1.00 0.00 N ATOM 564 CD2 HIS A 42 -1.530 3.978 -7.328 1.00 0.00 C ATOM 565 CE1 HIS A 42 -2.581 4.695 -9.116 1.00 0.00 C ATOM 566 NE2 HIS A 42 -2.706 4.579 -7.784 1.00 0.00 N ATOM 0 H HIS A 42 0.181 0.854 -9.821 1.00 0.00 H new ATOM 0 HA HIS A 42 1.139 3.629 -10.379 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.606 2.218 -7.760 1.00 0.00 H new ATOM 0 HB3 HIS A 42 1.355 3.792 -7.938 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.059 4.180 -10.490 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.297 3.734 -6.302 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.329 5.122 -9.768 1.00 0.00 H new ATOM 573 N LYS A 43 2.891 1.475 -10.908 1.00 0.00 N ATOM 574 CA LYS A 43 4.169 0.863 -11.227 1.00 0.00 C ATOM 575 C LYS A 43 4.541 -0.261 -10.257 1.00 0.00 C ATOM 576 O LYS A 43 4.663 -1.406 -10.679 1.00 0.00 O ATOM 577 CB LYS A 43 5.266 1.928 -11.392 1.00 0.00 C ATOM 578 CG LYS A 43 6.538 1.404 -12.081 1.00 0.00 C ATOM 579 CD LYS A 43 6.313 0.725 -13.445 1.00 0.00 C ATOM 580 CE LYS A 43 5.517 1.606 -14.425 1.00 0.00 C ATOM 581 NZ LYS A 43 5.300 0.941 -15.729 1.00 0.00 N ATOM 0 H LYS A 43 2.205 1.309 -11.644 1.00 0.00 H new ATOM 0 HA LYS A 43 4.070 0.371 -12.194 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.867 2.761 -11.971 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.531 2.320 -10.410 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.228 2.237 -12.217 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.026 0.692 -11.415 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.278 0.479 -13.887 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.782 -0.215 -13.295 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.553 1.857 -13.983 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.050 2.544 -14.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.760 1.572 -16.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.219 0.724 -16.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.768 0.059 -15.585 1.00 0.00 H new ATOM 591 N PHE A 44 4.738 0.064 -8.982 1.00 0.00 N ATOM 592 CA PHE A 44 5.124 -0.847 -7.919 1.00 0.00 C ATOM 593 C PHE A 44 4.419 -0.337 -6.668 1.00 0.00 C ATOM 594 O PHE A 44 4.727 0.769 -6.228 1.00 0.00 O ATOM 595 CB PHE A 44 6.654 -0.808 -7.781 1.00 0.00 C ATOM 596 CG PHE A 44 7.254 -1.572 -6.614 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.396 -0.938 -5.365 1.00 0.00 C ATOM 598 CD2 PHE A 44 7.859 -2.827 -6.824 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.135 -1.550 -4.339 1.00 0.00 C ATOM 600 CE2 PHE A 44 8.595 -3.440 -5.795 1.00 0.00 C ATOM 601 CZ PHE A 44 8.733 -2.804 -4.552 1.00 0.00 C ATOM 0 H PHE A 44 4.626 1.022 -8.650 1.00 0.00 H new ATOM 0 HA PHE A 44 4.844 -1.883 -8.107 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.089 -1.197 -8.702 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.962 0.234 -7.699 1.00 0.00 H new ATOM 0 HD1 PHE A 44 6.935 0.024 -5.195 1.00 0.00 H new ATOM 0 HD2 PHE A 44 7.757 -3.320 -7.779 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.244 -1.056 -3.385 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.055 -4.403 -5.962 1.00 0.00 H new ATOM 0 HZ PHE A 44 9.297 -3.277 -3.761 1.00 0.00 H new ATOM 610 N ALA A 45 3.452 -1.082 -6.124 1.00 0.00 N ATOM 611 CA ALA A 45 2.719 -0.639 -4.942 1.00 0.00 C ATOM 612 C ALA A 45 2.250 -1.831 -4.110 1.00 0.00 C ATOM 613 O ALA A 45 2.346 -2.965 -4.568 1.00 0.00 O ATOM 614 CB ALA A 45 1.541 0.235 -5.383 1.00 0.00 C ATOM 0 H ALA A 45 3.162 -1.991 -6.484 1.00 0.00 H new ATOM 0 HA ALA A 45 3.379 -0.049 -4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.988 0.570 -4.505 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.915 1.101 -5.929 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.881 -0.344 -6.029 1.00 0.00 H new ATOM 620 N CYS A 46 1.747 -1.561 -2.895 1.00 0.00 N ATOM 621 CA CYS A 46 1.182 -2.553 -1.984 1.00 0.00 C ATOM 622 C CYS A 46 -0.326 -2.353 -1.902 1.00 0.00 C ATOM 623 O CYS A 46 -0.794 -1.478 -1.173 1.00 0.00 O ATOM 624 CB CYS A 46 1.754 -2.415 -0.571 1.00 0.00 C ATOM 625 SG CYS A 46 3.491 -2.809 -0.346 1.00 0.00 S ATOM 0 H CYS A 46 1.724 -0.615 -2.513 1.00 0.00 H new ATOM 0 HA CYS A 46 1.433 -3.540 -2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.595 -1.388 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.174 -3.056 0.092 1.00 0.00 H new ATOM 629 N TYR A 47 -1.093 -3.156 -2.636 1.00 0.00 N ATOM 630 CA TYR A 47 -2.541 -3.109 -2.595 1.00 0.00 C ATOM 631 C TYR A 47 -3.024 -3.918 -1.391 1.00 0.00 C ATOM 632 O TYR A 47 -3.139 -5.144 -1.465 1.00 0.00 O ATOM 633 CB TYR A 47 -3.115 -3.602 -3.926 1.00 0.00 C ATOM 634 CG TYR A 47 -4.576 -3.254 -4.137 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.949 -1.912 -4.342 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.547 -4.268 -4.227 1.00 0.00 C ATOM 637 CE1 TYR A 47 -6.268 -1.591 -4.699 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.868 -3.947 -4.588 1.00 0.00 C ATOM 639 CZ TYR A 47 -7.223 -2.609 -4.837 1.00 0.00 C ATOM 640 OH TYR A 47 -8.487 -2.294 -5.237 1.00 0.00 O ATOM 0 H TYR A 47 -0.720 -3.858 -3.276 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.898 -2.087 -2.468 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.530 -3.177 -4.741 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.999 -4.684 -3.981 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.217 -1.126 -4.224 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.278 -5.293 -4.019 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.547 -0.561 -4.867 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.609 -4.728 -4.674 1.00 0.00 H new ATOM 0 HH TYR A 47 -9.028 -3.110 -5.285 1.00 0.00 H new ATOM 649 N CYS A 48 -3.276 -3.233 -0.275 1.00 0.00 N ATOM 650 CA CYS A 48 -3.904 -3.832 0.890 1.00 0.00 C ATOM 651 C CYS A 48 -5.378 -4.083 0.601 1.00 0.00 C ATOM 652 O CYS A 48 -6.029 -3.314 -0.107 1.00 0.00 O ATOM 653 CB CYS A 48 -3.793 -2.958 2.141 1.00 0.00 C ATOM 654 SG CYS A 48 -2.152 -2.706 2.853 1.00 0.00 S ATOM 0 H CYS A 48 -3.048 -2.246 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.376 -4.765 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.208 -1.979 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.428 -3.395 2.912 1.00 0.00 H new ATOM 658 N LYS A 49 -5.885 -5.156 1.201 1.00 0.00 N ATOM 659 CA LYS A 49 -7.275 -5.556 1.219 1.00 0.00 C ATOM 660 C LYS A 49 -7.930 -4.984 2.474 1.00 0.00 C ATOM 661 O LYS A 49 -7.327 -5.055 3.544 1.00 0.00 O ATOM 662 CB LYS A 49 -7.332 -7.093 1.257 1.00 0.00 C ATOM 663 CG LYS A 49 -7.003 -7.705 -0.110 1.00 0.00 C ATOM 664 CD LYS A 49 -8.291 -7.739 -0.943 1.00 0.00 C ATOM 665 CE LYS A 49 -8.014 -7.816 -2.447 1.00 0.00 C ATOM 666 NZ LYS A 49 -9.259 -7.624 -3.220 1.00 0.00 N ATOM 0 H LYS A 49 -5.293 -5.806 1.718 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.798 -5.188 0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.628 -7.465 2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.326 -7.413 1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.238 -7.116 -0.616 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.602 -8.711 0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.892 -8.598 -0.643 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.881 -6.847 -0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.286 -7.055 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.574 -8.783 -2.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.098 -7.895 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.013 -8.217 -2.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.544 -6.625 -3.176 1.00 0.00 H new ATOM 676 N ASP A 50 -9.159 -4.474 2.367 1.00 0.00 N ATOM 677 CA ASP A 50 -9.974 -4.092 3.524 1.00 0.00 C ATOM 678 C ASP A 50 -9.304 -2.973 4.340 1.00 0.00 C ATOM 679 O ASP A 50 -9.218 -3.042 5.565 1.00 0.00 O ATOM 680 CB ASP A 50 -10.226 -5.338 4.393 1.00 0.00 C ATOM 681 CG ASP A 50 -11.461 -5.255 5.279 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.202 -4.255 5.166 1.00 0.00 O ATOM 683 OD2 ASP A 50 -11.649 -6.226 6.044 1.00 0.00 O ATOM 0 H ASP A 50 -9.620 -4.313 1.471 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.927 -3.698 3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.321 -6.206 3.741 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.353 -5.507 5.024 1.00 0.00 H new ATOM 687 N LEU A 51 -8.768 -1.952 3.664 1.00 0.00 N ATOM 688 CA LEU A 51 -7.955 -0.913 4.289 1.00 0.00 C ATOM 689 C LEU A 51 -8.821 0.316 4.585 1.00 0.00 C ATOM 690 O LEU A 51 -9.208 0.998 3.635 1.00 0.00 O ATOM 691 CB LEU A 51 -6.785 -0.547 3.359 1.00 0.00 C ATOM 692 CG LEU A 51 -5.766 0.378 4.051 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.870 -0.409 5.017 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.898 1.085 3.006 1.00 0.00 C ATOM 0 H LEU A 51 -8.889 -1.826 2.659 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.549 -1.281 5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.284 -1.458 3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.172 -0.057 2.466 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.323 1.120 4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.161 0.270 5.491 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.486 -0.881 5.782 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.325 -1.175 4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.182 1.736 3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.362 0.342 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.532 1.681 2.350 1.00 0.00 H new ATOM 705 N PRO A 52 -9.119 0.649 5.854 1.00 0.00 N ATOM 706 CA PRO A 52 -10.061 1.708 6.190 1.00 0.00 C ATOM 707 C PRO A 52 -9.633 3.069 5.627 1.00 0.00 C ATOM 708 O PRO A 52 -8.453 3.305 5.339 1.00 0.00 O ATOM 709 CB PRO A 52 -10.197 1.696 7.715 1.00 0.00 C ATOM 710 CG PRO A 52 -8.919 1.009 8.193 1.00 0.00 C ATOM 711 CD PRO A 52 -8.591 0.036 7.062 1.00 0.00 C ATOM 0 HA PRO A 52 -11.032 1.531 5.728 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.282 2.706 8.116 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.086 1.151 8.032 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.113 1.726 8.352 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.073 0.488 9.138 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.516 -0.125 6.982 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.047 -0.938 7.239 1.00 0.00 H new ATOM 716 N ASP A 53 -10.622 3.945 5.403 1.00 0.00 N ATOM 717 CA ASP A 53 -10.474 5.014 4.427 1.00 0.00 C ATOM 718 C ASP A 53 -9.394 6.034 4.802 1.00 0.00 C ATOM 719 O ASP A 53 -8.611 6.477 3.960 1.00 0.00 O ATOM 720 CB ASP A 53 -11.800 5.682 4.073 1.00 0.00 C ATOM 721 CG ASP A 53 -11.598 6.546 2.830 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.117 5.983 1.816 1.00 0.00 O ATOM 723 OD2 ASP A 53 -11.883 7.755 2.928 1.00 0.00 O ATOM 0 H ASP A 53 -11.522 3.929 5.883 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.121 4.524 3.519 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.565 4.928 3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.149 6.293 4.905 1.00 0.00 H new ATOM 727 N ASN A 54 -9.336 6.362 6.092 1.00 0.00 N ATOM 728 CA ASN A 54 -8.397 7.325 6.652 1.00 0.00 C ATOM 729 C ASN A 54 -6.934 6.996 6.332 1.00 0.00 C ATOM 730 O ASN A 54 -6.110 7.903 6.252 1.00 0.00 O ATOM 731 CB ASN A 54 -8.599 7.397 8.170 1.00 0.00 C ATOM 732 CG ASN A 54 -7.676 8.425 8.808 1.00 0.00 C ATOM 733 OD1 ASN A 54 -7.818 9.621 8.584 1.00 0.00 O ATOM 734 ND2 ASN A 54 -6.740 7.974 9.635 1.00 0.00 N ATOM 0 H ASN A 54 -9.957 5.954 6.791 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.604 8.290 6.190 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.636 7.653 8.388 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.413 6.417 8.610 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -6.115 8.630 10.104 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.646 6.972 9.801 1.00 0.00 H new ATOM 740 N VAL A 55 -6.582 5.713 6.189 1.00 0.00 N ATOM 741 CA VAL A 55 -5.186 5.340 5.975 1.00 0.00 C ATOM 742 C VAL A 55 -4.715 5.928 4.634 1.00 0.00 C ATOM 743 O VAL A 55 -5.436 5.790 3.643 1.00 0.00 O ATOM 744 CB VAL A 55 -5.028 3.809 6.015 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.551 3.409 5.912 1.00 0.00 C ATOM 746 CG2 VAL A 55 -5.593 3.218 7.314 1.00 0.00 C ATOM 0 H VAL A 55 -7.235 4.930 6.217 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.563 5.746 6.772 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.584 3.415 5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.465 2.323 5.942 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.138 3.779 4.974 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.998 3.840 6.747 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.464 2.136 7.307 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.063 3.641 8.167 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.654 3.457 7.391 1.00 0.00 H new ATOM 756 N PRO A 56 -3.542 6.581 4.563 1.00 0.00 N ATOM 757 CA PRO A 56 -3.080 7.203 3.334 1.00 0.00 C ATOM 758 C PRO A 56 -2.831 6.154 2.247 1.00 0.00 C ATOM 759 O PRO A 56 -2.164 5.141 2.477 1.00 0.00 O ATOM 760 CB PRO A 56 -1.813 7.981 3.706 1.00 0.00 C ATOM 761 CG PRO A 56 -1.300 7.250 4.945 1.00 0.00 C ATOM 762 CD PRO A 56 -2.591 6.817 5.638 1.00 0.00 C ATOM 0 HA PRO A 56 -3.826 7.876 2.913 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -1.081 7.966 2.899 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.032 9.027 3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.676 6.396 4.682 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.699 7.901 5.579 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.436 5.916 6.231 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.950 7.589 6.319 1.00 0.00 H new ATOM 767 N ILE A 57 -3.376 6.420 1.058 1.00 0.00 N ATOM 768 CA ILE A 57 -3.197 5.628 -0.148 1.00 0.00 C ATOM 769 C ILE A 57 -2.171 6.349 -1.032 1.00 0.00 C ATOM 770 O ILE A 57 -2.003 7.558 -0.896 1.00 0.00 O ATOM 771 CB ILE A 57 -4.555 5.437 -0.854 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.034 6.710 -1.576 1.00 0.00 C ATOM 773 CG2 ILE A 57 -5.601 4.963 0.167 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.409 6.547 -2.228 1.00 0.00 C ATOM 0 H ILE A 57 -3.979 7.229 0.909 1.00 0.00 H new ATOM 0 HA ILE A 57 -2.822 4.630 0.081 1.00 0.00 H new ATOM 0 HB ILE A 57 -4.423 4.679 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.072 7.533 -0.862 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.306 6.983 -2.340 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -6.561 4.828 -0.331 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.282 4.016 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -5.703 5.708 0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.691 7.478 -2.720 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.370 5.744 -2.964 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.147 6.303 -1.464 1.00 0.00 H new ATOM 785 N ARG A 58 -1.510 5.636 -1.947 1.00 0.00 N ATOM 786 CA ARG A 58 -0.655 6.230 -2.966 1.00 0.00 C ATOM 787 C ARG A 58 -1.535 7.077 -3.890 1.00 0.00 C ATOM 788 O ARG A 58 -2.114 6.528 -4.824 1.00 0.00 O ATOM 789 CB ARG A 58 0.055 5.107 -3.753 1.00 0.00 C ATOM 790 CG ARG A 58 0.977 5.602 -4.888 1.00 0.00 C ATOM 791 CD ARG A 58 2.347 6.044 -4.357 1.00 0.00 C ATOM 792 NE ARG A 58 3.007 7.039 -5.226 1.00 0.00 N ATOM 793 CZ ARG A 58 2.750 8.356 -5.207 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.037 8.862 -4.210 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.190 9.164 -6.178 1.00 0.00 N ATOM 0 H ARG A 58 -1.557 4.618 -1.998 1.00 0.00 H new ATOM 0 HA ARG A 58 0.109 6.864 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.645 4.511 -3.057 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.700 4.446 -4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.111 4.806 -5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.502 6.435 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.226 6.465 -3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.992 5.171 -4.259 1.00 0.00 H new ATOM 0 HE ARG A 58 3.707 6.702 -5.887 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.691 8.252 -3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.835 9.861 -4.184 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.732 8.782 -6.953 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.983 10.162 -6.144 1.00 0.00 H new ATOM 806 N VAL A 59 -1.629 8.394 -3.672 1.00 0.00 N ATOM 807 CA VAL A 59 -2.318 9.258 -4.628 1.00 0.00 C ATOM 808 C VAL A 59 -1.265 9.722 -5.637 1.00 0.00 C ATOM 809 O VAL A 59 -0.150 10.057 -5.212 1.00 0.00 O ATOM 810 CB VAL A 59 -3.121 10.398 -3.967 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.198 9.823 -3.039 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.303 11.427 -3.185 1.00 0.00 C ATOM 0 H VAL A 59 -1.244 8.874 -2.858 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.101 8.706 -5.147 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.553 10.938 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.756 10.639 -2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.879 9.197 -3.616 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.726 9.224 -2.261 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.971 12.180 -2.765 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.766 10.928 -2.378 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.589 11.908 -3.853 1.00 0.00 H new ATOM 822 N PRO A 60 -1.559 9.683 -6.950 1.00 0.00 N ATOM 823 CA PRO A 60 -0.580 9.873 -8.014 1.00 0.00 C ATOM 824 C PRO A 60 -0.144 11.339 -8.107 1.00 0.00 C ATOM 825 O PRO A 60 -0.492 12.060 -9.036 1.00 0.00 O ATOM 826 CB PRO A 60 -1.257 9.359 -9.290 1.00 0.00 C ATOM 827 CG PRO A 60 -2.737 9.617 -9.018 1.00 0.00 C ATOM 828 CD PRO A 60 -2.848 9.319 -7.524 1.00 0.00 C ATOM 0 HA PRO A 60 0.344 9.325 -7.832 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -0.910 9.893 -10.175 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.055 8.301 -9.456 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.021 10.643 -9.250 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.379 8.967 -9.612 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.655 9.894 -7.069 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.070 8.266 -7.351 1.00 0.00 H new ATOM 833 N GLY A 61 0.650 11.761 -7.126 1.00 0.00 N ATOM 834 CA GLY A 61 1.259 13.068 -7.031 1.00 0.00 C ATOM 835 C GLY A 61 2.436 12.963 -6.068 1.00 0.00 C ATOM 836 O GLY A 61 2.996 11.874 -5.899 1.00 0.00 O ATOM 0 H GLY A 61 0.894 11.161 -6.338 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.596 13.405 -8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.536 13.801 -6.673 1.00 0.00 H new ATOM 840 N LYS A 62 2.786 14.088 -5.436 1.00 0.00 N ATOM 841 CA LYS A 62 3.916 14.219 -4.525 1.00 0.00 C ATOM 842 C LYS A 62 3.959 13.074 -3.508 1.00 0.00 C ATOM 843 O LYS A 62 2.949 12.772 -2.875 1.00 0.00 O ATOM 844 CB LYS A 62 3.836 15.561 -3.782 1.00 0.00 C ATOM 845 CG LYS A 62 3.973 16.781 -4.705 1.00 0.00 C ATOM 846 CD LYS A 62 3.853 18.062 -3.863 1.00 0.00 C ATOM 847 CE LYS A 62 3.865 19.347 -4.707 1.00 0.00 C ATOM 848 NZ LYS A 62 5.162 19.580 -5.378 1.00 0.00 N ATOM 0 H LYS A 62 2.269 14.960 -5.552 1.00 0.00 H new ATOM 0 HA LYS A 62 4.828 14.177 -5.121 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.884 15.619 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.621 15.597 -3.027 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.933 16.758 -5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.199 16.761 -5.473 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.930 18.024 -3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.675 18.097 -3.148 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.077 19.290 -5.458 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.634 20.199 -4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.113 20.459 -5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.913 19.663 -4.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.373 18.783 -6.011 1.00 0.00 H new ATOM 858 N CYS A 63 5.136 12.471 -3.343 1.00 0.00 N ATOM 859 CA CYS A 63 5.487 11.556 -2.266 1.00 0.00 C ATOM 860 C CYS A 63 6.780 12.124 -1.687 1.00 0.00 C ATOM 861 O CYS A 63 7.598 12.639 -2.448 1.00 0.00 O ATOM 862 CB CYS A 63 5.674 10.126 -2.819 1.00 0.00 C ATOM 863 SG CYS A 63 7.203 9.256 -2.356 1.00 0.00 S ATOM 0 H CYS A 63 5.908 12.618 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 63 4.714 11.477 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.828 9.522 -2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.628 10.175 -3.907 1.00 0.00 H new ATOM 867 N HIS A 64 6.930 12.119 -0.361 1.00 0.00 N ATOM 868 CA HIS A 64 8.076 12.712 0.313 1.00 0.00 C ATOM 869 C HIS A 64 8.240 12.098 1.700 1.00 0.00 C ATOM 870 O HIS A 64 7.363 11.370 2.161 1.00 0.00 O ATOM 871 CB HIS A 64 7.919 14.239 0.385 1.00 0.00 C ATOM 872 CG HIS A 64 6.619 14.712 0.992 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.455 15.250 2.251 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.407 14.777 0.356 1.00 0.00 C ATOM 875 CE1 HIS A 64 5.168 15.625 2.365 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.490 15.356 1.236 1.00 0.00 N ATOM 0 H HIS A 64 6.252 11.699 0.276 1.00 0.00 H new ATOM 0 HA HIS A 64 8.980 12.499 -0.257 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.746 14.649 0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 64 8.004 14.647 -0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 64 5.198 14.440 -0.649 1.00 0.00 H new ATOM 0 HE1 HIS A 64 4.738 16.081 3.245 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.502 15.538 1.057 1.00 0.00 H new