USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 420 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= -0.34 K(o=-0.14,f=0.37) USER MOD Set 1.2: A 26 SER OG : rot -71:sc= 0.201 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= -0.323 (180deg=-0.538) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -1.03 K(o=-1,f=-1.8) USER MOD Single : A 8 SER OG : rot -115:sc= 0.481 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 114:sc= 0.794 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 34 TYR OH : rot 141:sc= 0.0947 USER MOD Single : A 40 ASN : amide:sc= -1.77 K(o=-1.8,f=-2.4) USER MOD Single : A 41 SER OG : rot -37:sc= 0.236 USER MOD Single : A 42 ASN : amide:sc= -2.83 K(o=-2.8,f=-4!) USER MOD Single : A 43 ASN : amide:sc= -0.206 X(o=-0.21,f=-0.15) USER MOD Single : A 46 THR OG1 : rot -160:sc= -0.55 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0153 X(o=-0.015,f=-0.37) USER MOD Single : A 58 SER OG : rot 107:sc= -0.0629 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.144 -3.164 -0.777 1.00 0.32 N ATOM 2 CA LYS A 1 1.090 -2.941 -1.863 1.00 64.15 C ATOM 3 C LYS A 1 0.375 -2.911 -3.210 1.00 40.23 C ATOM 4 O LYS A 1 0.666 -3.713 -4.098 1.00 1.20 O ATOM 5 CB LYS A 1 2.161 -4.035 -1.867 1.00 52.21 C ATOM 6 CG LYS A 1 3.364 -3.706 -2.734 1.00 54.14 C ATOM 7 CD LYS A 1 4.067 -2.446 -2.258 1.00 31.13 C ATOM 8 CE LYS A 1 3.665 -1.236 -3.087 1.00 1.24 C ATOM 9 NZ LYS A 1 4.787 -0.269 -3.236 1.00 44.43 N ATOM 0 H1 LYS A 1 0.654 -3.180 0.129 1.00 0.32 H new ATOM 0 H2 LYS A 1 -0.558 -2.397 -0.765 1.00 0.32 H new ATOM 0 H3 LYS A 1 -0.339 -4.074 -0.919 1.00 0.32 H new ATOM 0 HA LYS A 1 1.567 -1.974 -1.703 1.00 64.15 H new ATOM 0 HB2 LYS A 1 2.497 -4.207 -0.844 1.00 52.21 H new ATOM 0 HB3 LYS A 1 1.716 -4.966 -2.217 1.00 52.21 H new ATOM 0 HG2 LYS A 1 4.064 -4.542 -2.719 1.00 54.14 H new ATOM 0 HG3 LYS A 1 3.044 -3.577 -3.768 1.00 54.14 H new ATOM 0 HD2 LYS A 1 3.825 -2.267 -1.210 1.00 31.13 H new ATOM 0 HD3 LYS A 1 5.146 -2.586 -2.317 1.00 31.13 H new ATOM 0 HE2 LYS A 1 3.335 -1.564 -4.073 1.00 1.24 H new ATOM 0 HE3 LYS A 1 2.817 -0.739 -2.616 1.00 1.24 H new ATOM 0 HZ1 LYS A 1 4.406 0.696 -3.311 1.00 44.43 H new ATOM 0 HZ2 LYS A 1 5.411 -0.331 -2.407 1.00 44.43 H new ATOM 0 HZ3 LYS A 1 5.328 -0.495 -4.095 1.00 44.43 H new ATOM 23 N LYS A 2 -0.561 -1.980 -3.357 1.00 14.42 N ATOM 24 CA LYS A 2 -1.317 -1.842 -4.596 1.00 60.03 C ATOM 25 C LYS A 2 -0.639 -0.854 -5.540 1.00 10.21 C ATOM 26 O LYS A 2 -1.162 -0.543 -6.610 1.00 41.14 O ATOM 27 CB LYS A 2 -2.746 -1.381 -4.298 1.00 65.13 C ATOM 28 CG LYS A 2 -3.707 -1.595 -5.454 1.00 73.32 C ATOM 29 CD LYS A 2 -4.521 -2.866 -5.275 1.00 24.13 C ATOM 30 CE LYS A 2 -6.014 -2.582 -5.315 1.00 34.24 C ATOM 31 NZ LYS A 2 -6.810 -3.719 -4.773 1.00 3.31 N ATOM 0 H LYS A 2 -0.815 -1.309 -2.632 1.00 14.42 H new ATOM 0 HA LYS A 2 -1.351 -2.817 -5.082 1.00 60.03 H new ATOM 0 HB2 LYS A 2 -3.117 -1.917 -3.424 1.00 65.13 H new ATOM 0 HB3 LYS A 2 -2.731 -0.322 -4.040 1.00 65.13 H new ATOM 0 HG2 LYS A 2 -4.378 -0.740 -5.533 1.00 73.32 H new ATOM 0 HG3 LYS A 2 -3.148 -1.649 -6.388 1.00 73.32 H new ATOM 0 HD2 LYS A 2 -4.264 -3.577 -6.060 1.00 24.13 H new ATOM 0 HD3 LYS A 2 -4.264 -3.333 -4.324 1.00 24.13 H new ATOM 0 HE2 LYS A 2 -6.228 -1.682 -4.739 1.00 34.24 H new ATOM 0 HE3 LYS A 2 -6.318 -2.383 -6.343 1.00 34.24 H new ATOM 0 HZ1 LYS A 2 -7.823 -3.486 -4.818 1.00 3.31 H new ATOM 0 HZ2 LYS A 2 -6.626 -4.572 -5.338 1.00 3.31 H new ATOM 0 HZ3 LYS A 2 -6.538 -3.893 -3.784 1.00 3.31 H new ATOM 45 N LYS A 3 0.529 -0.364 -5.137 1.00 55.11 N ATOM 46 CA LYS A 3 1.280 0.587 -5.947 1.00 43.03 C ATOM 47 C LYS A 3 2.114 -0.135 -7.001 1.00 74.41 C ATOM 48 O LYS A 3 2.604 0.480 -7.949 1.00 31.35 O ATOM 49 CB LYS A 3 2.190 1.439 -5.059 1.00 34.33 C ATOM 50 CG LYS A 3 1.432 2.373 -4.131 1.00 31.51 C ATOM 51 CD LYS A 3 1.566 1.946 -2.679 1.00 32.42 C ATOM 52 CE LYS A 3 0.356 2.368 -1.860 1.00 11.03 C ATOM 53 NZ LYS A 3 0.728 3.306 -0.764 1.00 54.15 N ATOM 0 H LYS A 3 0.976 -0.610 -4.254 1.00 55.11 H new ATOM 0 HA LYS A 3 0.566 1.236 -6.455 1.00 43.03 H new ATOM 0 HB2 LYS A 3 2.821 0.781 -4.462 1.00 34.33 H new ATOM 0 HB3 LYS A 3 2.853 2.029 -5.692 1.00 34.33 H new ATOM 0 HG2 LYS A 3 1.809 3.389 -4.249 1.00 31.51 H new ATOM 0 HG3 LYS A 3 0.379 2.389 -4.411 1.00 31.51 H new ATOM 0 HD2 LYS A 3 1.683 0.864 -2.626 1.00 32.42 H new ATOM 0 HD3 LYS A 3 2.467 2.385 -2.251 1.00 32.42 H new ATOM 0 HE2 LYS A 3 -0.376 2.844 -2.512 1.00 11.03 H new ATOM 0 HE3 LYS A 3 -0.121 1.485 -1.436 1.00 11.03 H new ATOM 0 HZ1 LYS A 3 -0.124 3.570 -0.229 1.00 54.15 H new ATOM 0 HZ2 LYS A 3 1.407 2.843 -0.127 1.00 54.15 H new ATOM 0 HZ3 LYS A 3 1.160 4.160 -1.170 1.00 54.15 H new ATOM 67 N CYS A 4 2.269 -1.444 -6.831 1.00 21.01 N ATOM 68 CA CYS A 4 3.042 -2.251 -7.767 1.00 71.04 C ATOM 69 C CYS A 4 2.146 -2.818 -8.865 1.00 0.10 C ATOM 70 O CYS A 4 2.492 -3.805 -9.513 1.00 41.14 O ATOM 71 CB CYS A 4 3.747 -3.391 -7.030 1.00 32.03 C ATOM 72 SG CYS A 4 2.648 -4.767 -6.564 1.00 33.12 S ATOM 0 H CYS A 4 1.869 -1.968 -6.053 1.00 21.01 H new ATOM 0 HA CYS A 4 3.791 -1.608 -8.229 1.00 71.04 H new ATOM 0 HB2 CYS A 4 4.547 -3.777 -7.661 1.00 32.03 H new ATOM 0 HB3 CYS A 4 4.215 -2.993 -6.130 1.00 32.03 H new ATOM 77 N GLN A 5 0.994 -2.186 -9.066 1.00 43.23 N ATOM 78 CA GLN A 5 0.049 -2.628 -10.085 1.00 10.42 C ATOM 79 C GLN A 5 -0.759 -1.452 -10.625 1.00 5.34 C ATOM 80 O GLN A 5 -1.979 -1.400 -10.470 1.00 34.14 O ATOM 81 CB GLN A 5 -0.893 -3.688 -9.511 1.00 43.32 C ATOM 82 CG GLN A 5 -1.113 -3.559 -8.013 1.00 12.14 C ATOM 83 CD GLN A 5 -2.284 -4.387 -7.522 1.00 21.44 C ATOM 84 OE1 GLN A 5 -3.304 -4.505 -8.201 1.00 13.13 O ATOM 85 NE2 GLN A 5 -2.143 -4.968 -6.336 1.00 3.24 N ATOM 0 H GLN A 5 0.693 -1.367 -8.537 1.00 43.23 H new ATOM 0 HA GLN A 5 0.617 -3.063 -10.907 1.00 10.42 H new ATOM 0 HB2 GLN A 5 -1.855 -3.620 -10.018 1.00 43.32 H new ATOM 0 HB3 GLN A 5 -0.488 -4.677 -9.727 1.00 43.32 H new ATOM 0 HG2 GLN A 5 -0.209 -3.869 -7.489 1.00 12.14 H new ATOM 0 HG3 GLN A 5 -1.283 -2.512 -7.763 1.00 12.14 H new ATOM 0 HE21 GLN A 5 -1.280 -4.844 -5.807 1.00 3.24 H new ATOM 0 HE22 GLN A 5 -2.898 -5.539 -5.955 1.00 3.24 H new ATOM 94 N LEU A 6 -0.070 -0.509 -11.258 1.00 61.04 N ATOM 95 CA LEU A 6 -0.723 0.668 -11.822 1.00 30.44 C ATOM 96 C LEU A 6 -0.561 0.707 -13.338 1.00 5.33 C ATOM 97 O LEU A 6 0.371 0.133 -13.902 1.00 74.41 O ATOM 98 CB LEU A 6 -0.146 1.941 -11.202 1.00 3.42 C ATOM 99 CG LEU A 6 -0.731 2.356 -9.851 1.00 72.25 C ATOM 100 CD1 LEU A 6 -2.091 3.010 -10.038 1.00 12.53 C ATOM 101 CD2 LEU A 6 -0.838 1.153 -8.925 1.00 55.31 C ATOM 0 H LEU A 6 0.941 -0.536 -11.394 1.00 61.04 H new ATOM 0 HA LEU A 6 -1.787 0.609 -11.591 1.00 30.44 H new ATOM 0 HB2 LEU A 6 0.929 1.808 -11.084 1.00 3.42 H new ATOM 0 HB3 LEU A 6 -0.291 2.761 -11.905 1.00 3.42 H new ATOM 0 HG LEU A 6 -0.061 3.083 -9.393 1.00 72.25 H new ATOM 0 HD11 LEU A 6 -2.492 3.299 -9.067 1.00 12.53 H new ATOM 0 HD12 LEU A 6 -1.986 3.895 -10.665 1.00 12.53 H new ATOM 0 HD13 LEU A 6 -2.771 2.305 -10.517 1.00 12.53 H new ATOM 0 HD21 LEU A 6 -1.256 1.466 -7.968 1.00 55.31 H new ATOM 0 HD22 LEU A 6 -1.487 0.403 -9.377 1.00 55.31 H new ATOM 0 HD23 LEU A 6 0.153 0.727 -8.766 1.00 55.31 H new ATOM 113 N PRO A 7 -1.486 1.403 -14.014 1.00 51.43 N ATOM 114 CA PRO A 7 -1.466 1.537 -15.474 1.00 5.41 C ATOM 115 C PRO A 7 -0.313 2.410 -15.960 1.00 20.42 C ATOM 116 O PRO A 7 0.586 2.752 -15.191 1.00 74.14 O ATOM 117 CB PRO A 7 -2.808 2.202 -15.788 1.00 73.21 C ATOM 118 CG PRO A 7 -3.169 2.935 -14.542 1.00 70.42 C ATOM 119 CD PRO A 7 -2.624 2.114 -13.406 1.00 62.24 C ATOM 0 HA PRO A 7 -1.324 0.576 -15.969 1.00 5.41 H new ATOM 0 HB2 PRO A 7 -2.724 2.881 -16.636 1.00 73.21 H new ATOM 0 HB3 PRO A 7 -3.566 1.462 -16.046 1.00 73.21 H new ATOM 0 HG2 PRO A 7 -2.740 3.937 -14.540 1.00 70.42 H new ATOM 0 HG3 PRO A 7 -4.249 3.051 -14.457 1.00 70.42 H new ATOM 0 HD2 PRO A 7 -2.307 2.741 -12.573 1.00 62.24 H new ATOM 0 HD3 PRO A 7 -3.370 1.421 -13.017 1.00 62.24 H new ATOM 127 N SER A 8 -0.346 2.766 -17.240 1.00 4.31 N ATOM 128 CA SER A 8 0.699 3.596 -17.829 1.00 14.31 C ATOM 129 C SER A 8 0.175 4.998 -18.126 1.00 3.30 C ATOM 130 O SER A 8 -0.950 5.342 -17.765 1.00 75.01 O ATOM 131 CB SER A 8 1.226 2.954 -19.113 1.00 63.12 C ATOM 132 OG SER A 8 2.604 2.644 -18.999 1.00 63.53 O ATOM 0 H SER A 8 -1.084 2.493 -17.889 1.00 4.31 H new ATOM 0 HA SER A 8 1.514 3.676 -17.110 1.00 14.31 H new ATOM 0 HB2 SER A 8 0.662 2.046 -19.327 1.00 63.12 H new ATOM 0 HB3 SER A 8 1.071 3.632 -19.953 1.00 63.12 H new ATOM 0 HG SER A 8 3.115 3.188 -19.634 1.00 63.53 H new ATOM 138 N ASP A 9 1.001 5.803 -18.786 1.00 15.20 N ATOM 139 CA ASP A 9 0.622 7.168 -19.133 1.00 41.14 C ATOM 140 C ASP A 9 1.744 7.865 -19.897 1.00 53.30 C ATOM 141 O ASP A 9 2.817 8.120 -19.350 1.00 14.13 O ATOM 142 CB ASP A 9 0.278 7.961 -17.872 1.00 15.31 C ATOM 143 CG ASP A 9 -1.097 8.597 -17.945 1.00 61.11 C ATOM 144 OD1 ASP A 9 -2.086 7.912 -17.611 1.00 34.12 O ATOM 145 OD2 ASP A 9 -1.183 9.780 -18.336 1.00 20.32 O ATOM 0 H ASP A 9 1.936 5.534 -19.091 1.00 15.20 H new ATOM 0 HA ASP A 9 -0.258 7.123 -19.775 1.00 41.14 H new ATOM 0 HB2 ASP A 9 0.324 7.300 -17.007 1.00 15.31 H new ATOM 0 HB3 ASP A 9 1.027 8.738 -17.719 1.00 15.31 H new ATOM 150 N VAL A 10 1.489 8.170 -21.165 1.00 55.44 N ATOM 151 CA VAL A 10 2.476 8.838 -22.005 1.00 2.13 C ATOM 152 C VAL A 10 2.400 10.352 -21.844 1.00 42.24 C ATOM 153 O VAL A 10 3.413 11.046 -21.917 1.00 43.43 O ATOM 154 CB VAL A 10 2.284 8.480 -23.490 1.00 64.14 C ATOM 155 CG1 VAL A 10 1.007 9.106 -24.030 1.00 63.41 C ATOM 156 CG2 VAL A 10 3.490 8.923 -24.305 1.00 24.11 C ATOM 0 H VAL A 10 0.607 7.965 -21.634 1.00 55.44 H new ATOM 0 HA VAL A 10 3.456 8.490 -21.679 1.00 2.13 H new ATOM 0 HB VAL A 10 2.194 7.397 -23.576 1.00 64.14 H new ATOM 0 HG11 VAL A 10 0.888 8.842 -25.081 1.00 63.41 H new ATOM 0 HG12 VAL A 10 0.152 8.735 -23.464 1.00 63.41 H new ATOM 0 HG13 VAL A 10 1.064 10.190 -23.933 1.00 63.41 H new ATOM 0 HG21 VAL A 10 3.337 8.662 -25.352 1.00 24.11 H new ATOM 0 HG22 VAL A 10 3.614 10.002 -24.214 1.00 24.11 H new ATOM 0 HG23 VAL A 10 4.384 8.423 -23.933 1.00 24.11 H new ATOM 166 N GLY A 11 1.191 10.859 -21.625 1.00 34.22 N ATOM 167 CA GLY A 11 1.004 12.288 -21.457 1.00 2.20 C ATOM 168 C GLY A 11 1.664 13.092 -22.560 1.00 13.32 C ATOM 169 O GLY A 11 1.981 12.559 -23.623 1.00 72.12 O ATOM 0 H GLY A 11 0.337 10.305 -21.561 1.00 34.22 H new ATOM 0 HA2 GLY A 11 -0.063 12.512 -21.437 1.00 2.20 H new ATOM 0 HA3 GLY A 11 1.413 12.594 -20.494 1.00 2.20 H new ATOM 173 N LYS A 12 1.870 14.381 -22.308 1.00 70.51 N ATOM 174 CA LYS A 12 2.496 15.261 -23.287 1.00 54.33 C ATOM 175 C LYS A 12 3.964 15.497 -22.947 1.00 53.14 C ATOM 176 O LYS A 12 4.487 14.935 -21.986 1.00 75.43 O ATOM 177 CB LYS A 12 1.754 16.599 -23.348 1.00 70.41 C ATOM 178 CG LYS A 12 1.460 17.194 -21.982 1.00 31.30 C ATOM 179 CD LYS A 12 0.035 16.903 -21.542 1.00 54.54 C ATOM 180 CE LYS A 12 -0.297 17.601 -20.232 1.00 74.31 C ATOM 181 NZ LYS A 12 -1.190 18.775 -20.439 1.00 64.11 N ATOM 0 H LYS A 12 1.612 14.839 -21.434 1.00 70.51 H new ATOM 0 HA LYS A 12 2.441 14.776 -24.262 1.00 54.33 H new ATOM 0 HB2 LYS A 12 2.348 17.309 -23.924 1.00 70.41 H new ATOM 0 HB3 LYS A 12 0.815 16.460 -23.884 1.00 70.41 H new ATOM 0 HG2 LYS A 12 2.158 16.788 -21.250 1.00 31.30 H new ATOM 0 HG3 LYS A 12 1.620 18.272 -22.012 1.00 31.30 H new ATOM 0 HD2 LYS A 12 -0.660 17.230 -22.316 1.00 54.54 H new ATOM 0 HD3 LYS A 12 -0.099 15.827 -21.427 1.00 54.54 H new ATOM 0 HE2 LYS A 12 -0.778 16.894 -19.556 1.00 74.31 H new ATOM 0 HE3 LYS A 12 0.625 17.927 -19.750 1.00 74.31 H new ATOM 0 HZ1 LYS A 12 -1.393 19.223 -19.523 1.00 64.11 H new ATOM 0 HZ2 LYS A 12 -0.721 19.462 -21.064 1.00 64.11 H new ATOM 0 HZ3 LYS A 12 -2.080 18.461 -20.875 1.00 64.11 H new ATOM 195 N GLY A 13 4.624 16.334 -23.742 1.00 53.33 N ATOM 196 CA GLY A 13 6.025 16.631 -23.508 1.00 31.52 C ATOM 197 C GLY A 13 6.881 16.392 -24.736 1.00 2.23 C ATOM 198 O GLY A 13 6.581 15.521 -25.552 1.00 21.30 O ATOM 0 H GLY A 13 4.213 16.812 -24.544 1.00 53.33 H new ATOM 0 HA2 GLY A 13 6.126 17.670 -23.195 1.00 31.52 H new ATOM 0 HA3 GLY A 13 6.392 16.014 -22.687 1.00 31.52 H new ATOM 202 N LYS A 14 7.950 17.170 -24.869 1.00 65.42 N ATOM 203 CA LYS A 14 8.854 17.040 -26.006 1.00 52.34 C ATOM 204 C LYS A 14 10.072 16.198 -25.641 1.00 34.41 C ATOM 205 O LYS A 14 11.179 16.453 -26.113 1.00 71.54 O ATOM 206 CB LYS A 14 9.302 18.422 -26.487 1.00 43.15 C ATOM 207 CG LYS A 14 8.186 19.241 -27.112 1.00 34.13 C ATOM 208 CD LYS A 14 7.394 19.999 -26.059 1.00 24.31 C ATOM 209 CE LYS A 14 6.456 21.015 -26.691 1.00 75.43 C ATOM 210 NZ LYS A 14 5.033 20.582 -26.608 1.00 11.43 N ATOM 0 H LYS A 14 8.212 17.897 -24.203 1.00 65.42 H new ATOM 0 HA LYS A 14 8.316 16.538 -26.810 1.00 52.34 H new ATOM 0 HB2 LYS A 14 9.717 18.974 -25.644 1.00 43.15 H new ATOM 0 HB3 LYS A 14 10.104 18.301 -27.215 1.00 43.15 H new ATOM 0 HG2 LYS A 14 8.608 19.946 -27.829 1.00 34.13 H new ATOM 0 HG3 LYS A 14 7.518 18.583 -27.668 1.00 34.13 H new ATOM 0 HD2 LYS A 14 6.818 19.295 -25.459 1.00 24.31 H new ATOM 0 HD3 LYS A 14 8.080 20.508 -25.382 1.00 24.31 H new ATOM 0 HE2 LYS A 14 6.573 21.977 -26.192 1.00 75.43 H new ATOM 0 HE3 LYS A 14 6.731 21.162 -27.735 1.00 75.43 H new ATOM 0 HZ1 LYS A 14 4.425 21.301 -27.050 1.00 11.43 H new ATOM 0 HZ2 LYS A 14 4.916 19.676 -27.106 1.00 11.43 H new ATOM 0 HZ3 LYS A 14 4.763 20.466 -25.610 1.00 11.43 H new ATOM 224 N ALA A 15 9.859 15.192 -24.798 1.00 55.41 N ATOM 225 CA ALA A 15 10.938 14.310 -24.373 1.00 1.45 C ATOM 226 C ALA A 15 10.732 12.895 -24.901 1.00 55.13 C ATOM 227 O ALA A 15 9.599 12.450 -25.084 1.00 73.24 O ATOM 228 CB ALA A 15 11.043 14.299 -22.855 1.00 31.33 C ATOM 0 H ALA A 15 8.948 14.968 -24.396 1.00 55.41 H new ATOM 0 HA ALA A 15 11.871 14.692 -24.789 1.00 1.45 H new ATOM 0 HB1 ALA A 15 11.853 13.636 -22.551 1.00 31.33 H new ATOM 0 HB2 ALA A 15 11.246 15.308 -22.497 1.00 31.33 H new ATOM 0 HB3 ALA A 15 10.105 13.945 -22.428 1.00 31.33 H new ATOM 234 N SER A 16 11.833 12.193 -25.146 1.00 24.24 N ATOM 235 CA SER A 16 11.773 10.829 -25.658 1.00 74.00 C ATOM 236 C SER A 16 12.594 9.884 -24.786 1.00 40.02 C ATOM 237 O SER A 16 13.823 9.859 -24.864 1.00 15.31 O ATOM 238 CB SER A 16 12.280 10.781 -27.101 1.00 31.44 C ATOM 239 OG SER A 16 13.193 11.834 -27.356 1.00 31.12 O ATOM 0 H SER A 16 12.778 12.546 -24.998 1.00 24.24 H new ATOM 0 HA SER A 16 10.733 10.504 -25.635 1.00 74.00 H new ATOM 0 HB2 SER A 16 12.764 9.822 -27.288 1.00 31.44 H new ATOM 0 HB3 SER A 16 11.437 10.852 -27.788 1.00 31.44 H new ATOM 0 HG SER A 16 13.504 11.780 -28.284 1.00 31.12 H new ATOM 245 N PHE A 17 11.906 9.107 -23.956 1.00 2.21 N ATOM 246 CA PHE A 17 12.571 8.160 -23.068 1.00 14.53 C ATOM 247 C PHE A 17 11.650 6.990 -22.734 1.00 64.12 C ATOM 248 O PHE A 17 10.431 7.083 -22.876 1.00 14.21 O ATOM 249 CB PHE A 17 13.012 8.860 -21.780 1.00 70.24 C ATOM 250 CG PHE A 17 14.067 8.108 -21.021 1.00 20.51 C ATOM 251 CD1 PHE A 17 15.372 8.061 -21.484 1.00 2.45 C ATOM 252 CD2 PHE A 17 13.753 7.446 -19.845 1.00 24.15 C ATOM 253 CE1 PHE A 17 16.346 7.370 -20.787 1.00 13.31 C ATOM 254 CE2 PHE A 17 14.723 6.754 -19.143 1.00 74.44 C ATOM 255 CZ PHE A 17 16.020 6.715 -19.616 1.00 30.32 C ATOM 0 H PHE A 17 10.889 9.114 -23.880 1.00 2.21 H new ATOM 0 HA PHE A 17 13.450 7.773 -23.583 1.00 14.53 H new ATOM 0 HB2 PHE A 17 13.390 9.852 -22.026 1.00 70.24 H new ATOM 0 HB3 PHE A 17 12.143 9.001 -21.137 1.00 70.24 H new ATOM 0 HD1 PHE A 17 15.632 8.570 -22.400 1.00 2.45 H new ATOM 0 HD2 PHE A 17 12.740 7.471 -19.472 1.00 24.15 H new ATOM 0 HE1 PHE A 17 17.360 7.343 -21.158 1.00 13.31 H new ATOM 0 HE2 PHE A 17 14.467 6.245 -18.226 1.00 74.44 H new ATOM 0 HZ PHE A 17 16.778 6.173 -19.071 1.00 30.32 H new ATOM 265 N THR A 18 12.244 5.886 -22.290 1.00 51.12 N ATOM 266 CA THR A 18 11.480 4.696 -21.938 1.00 14.20 C ATOM 267 C THR A 18 11.489 4.463 -20.432 1.00 31.24 C ATOM 268 O THR A 18 12.528 4.581 -19.782 1.00 50.11 O ATOM 269 CB THR A 18 12.033 3.444 -22.644 1.00 20.25 C ATOM 270 OG1 THR A 18 13.076 3.814 -23.553 1.00 14.14 O ATOM 271 CG2 THR A 18 10.930 2.716 -23.398 1.00 25.13 C ATOM 0 H THR A 18 13.252 5.792 -22.166 1.00 51.12 H new ATOM 0 HA THR A 18 10.456 4.868 -22.270 1.00 14.20 H new ATOM 0 HB THR A 18 12.435 2.774 -21.884 1.00 20.25 H new ATOM 0 HG1 THR A 18 13.423 3.012 -23.996 1.00 14.14 H new ATOM 0 HG21 THR A 18 11.345 1.835 -23.888 1.00 25.13 H new ATOM 0 HG22 THR A 18 10.152 2.409 -22.699 1.00 25.13 H new ATOM 0 HG23 THR A 18 10.502 3.381 -24.148 1.00 25.13 H new ATOM 279 N ARG A 19 10.326 4.130 -19.882 1.00 14.11 N ATOM 280 CA ARG A 19 10.200 3.880 -18.451 1.00 3.40 C ATOM 281 C ARG A 19 9.753 2.446 -18.187 1.00 34.24 C ATOM 282 O ARG A 19 9.392 1.717 -19.111 1.00 64.21 O ATOM 283 CB ARG A 19 9.205 4.860 -17.826 1.00 24.01 C ATOM 284 CG ARG A 19 9.587 6.319 -18.014 1.00 50.14 C ATOM 285 CD ARG A 19 10.823 6.680 -17.206 1.00 43.51 C ATOM 286 NE ARG A 19 11.017 8.125 -17.118 1.00 53.41 N ATOM 287 CZ ARG A 19 10.234 8.930 -16.408 1.00 31.34 C ATOM 288 NH1 ARG A 19 9.211 8.433 -15.727 1.00 32.45 N ATOM 289 NH2 ARG A 19 10.474 10.234 -16.377 1.00 3.30 N ATOM 0 H ARG A 19 9.457 4.027 -20.406 1.00 14.11 H new ATOM 0 HA ARG A 19 11.179 4.027 -17.994 1.00 3.40 H new ATOM 0 HB2 ARG A 19 8.220 4.692 -18.262 1.00 24.01 H new ATOM 0 HB3 ARG A 19 9.122 4.650 -16.760 1.00 24.01 H new ATOM 0 HG2 ARG A 19 9.772 6.515 -19.070 1.00 50.14 H new ATOM 0 HG3 ARG A 19 8.755 6.956 -17.713 1.00 50.14 H new ATOM 0 HD2 ARG A 19 10.734 6.264 -16.202 1.00 43.51 H new ATOM 0 HD3 ARG A 19 11.701 6.224 -17.663 1.00 43.51 H new ATOM 0 HE ARG A 19 11.796 8.539 -17.630 1.00 53.41 H new ATOM 0 HH11 ARG A 19 9.024 7.431 -15.747 1.00 32.45 H new ATOM 0 HH12 ARG A 19 8.611 9.053 -15.183 1.00 32.45 H new ATOM 0 HH21 ARG A 19 11.261 10.620 -16.899 1.00 3.30 H new ATOM 0 HH22 ARG A 19 9.872 10.851 -15.831 1.00 3.30 H new ATOM 303 N TYR A 20 9.778 2.048 -16.920 1.00 24.34 N ATOM 304 CA TYR A 20 9.378 0.700 -16.534 1.00 22.23 C ATOM 305 C TYR A 20 8.471 0.731 -15.307 1.00 63.12 C ATOM 306 O TYR A 20 8.445 1.713 -14.565 1.00 23.11 O ATOM 307 CB TYR A 20 10.611 -0.159 -16.248 1.00 44.13 C ATOM 308 CG TYR A 20 11.486 -0.384 -17.461 1.00 20.41 C ATOM 309 CD1 TYR A 20 12.261 0.643 -17.984 1.00 4.13 C ATOM 310 CD2 TYR A 20 11.538 -1.626 -18.083 1.00 54.22 C ATOM 311 CE1 TYR A 20 13.061 0.442 -19.092 1.00 22.52 C ATOM 312 CE2 TYR A 20 12.336 -1.837 -19.191 1.00 12.21 C ATOM 313 CZ TYR A 20 13.095 -0.800 -19.692 1.00 22.13 C ATOM 314 OH TYR A 20 13.892 -1.005 -20.795 1.00 33.21 O ATOM 0 H TYR A 20 10.071 2.640 -16.143 1.00 24.34 H new ATOM 0 HA TYR A 20 8.823 0.262 -17.364 1.00 22.23 H new ATOM 0 HB2 TYR A 20 11.203 0.318 -15.467 1.00 44.13 H new ATOM 0 HB3 TYR A 20 10.289 -1.125 -15.859 1.00 44.13 H new ATOM 0 HD1 TYR A 20 12.238 1.616 -17.516 1.00 4.13 H new ATOM 0 HD2 TYR A 20 10.945 -2.440 -17.694 1.00 54.22 H new ATOM 0 HE1 TYR A 20 13.656 1.252 -19.486 1.00 22.52 H new ATOM 0 HE2 TYR A 20 12.365 -2.808 -19.662 1.00 12.21 H new ATOM 0 HH TYR A 20 13.802 -1.933 -21.095 1.00 33.21 H new ATOM 324 N TYR A 21 7.729 -0.351 -15.101 1.00 24.41 N ATOM 325 CA TYR A 21 6.819 -0.449 -13.966 1.00 23.20 C ATOM 326 C TYR A 21 6.436 -1.901 -13.699 1.00 32.43 C ATOM 327 O TYR A 21 6.290 -2.698 -14.626 1.00 53.23 O ATOM 328 CB TYR A 21 5.562 0.383 -14.221 1.00 14.43 C ATOM 329 CG TYR A 21 4.742 -0.102 -15.395 1.00 12.22 C ATOM 330 CD1 TYR A 21 5.184 0.080 -16.699 1.00 65.32 C ATOM 331 CD2 TYR A 21 3.525 -0.743 -15.200 1.00 15.15 C ATOM 332 CE1 TYR A 21 4.438 -0.361 -17.775 1.00 22.33 C ATOM 333 CE2 TYR A 21 2.772 -1.189 -16.269 1.00 42.41 C ATOM 334 CZ TYR A 21 3.233 -0.995 -17.555 1.00 20.04 C ATOM 335 OH TYR A 21 2.487 -1.437 -18.623 1.00 64.13 O ATOM 0 H TYR A 21 7.740 -1.173 -15.705 1.00 24.41 H new ATOM 0 HA TYR A 21 7.332 -0.060 -13.086 1.00 23.20 H new ATOM 0 HB2 TYR A 21 4.941 0.371 -13.325 1.00 14.43 H new ATOM 0 HB3 TYR A 21 5.852 1.419 -14.394 1.00 14.43 H new ATOM 0 HD1 TYR A 21 6.128 0.575 -16.875 1.00 65.32 H new ATOM 0 HD2 TYR A 21 3.161 -0.895 -14.195 1.00 15.15 H new ATOM 0 HE1 TYR A 21 4.796 -0.210 -18.783 1.00 22.33 H new ATOM 0 HE2 TYR A 21 1.828 -1.686 -16.099 1.00 42.41 H new ATOM 0 HH TYR A 21 1.667 -1.862 -18.296 1.00 64.13 H new ATOM 345 N TYR A 22 6.274 -2.238 -12.424 1.00 72.41 N ATOM 346 CA TYR A 22 5.909 -3.595 -12.033 1.00 10.35 C ATOM 347 C TYR A 22 4.393 -3.759 -11.987 1.00 31.44 C ATOM 348 O TYR A 22 3.671 -2.850 -11.580 1.00 31.21 O ATOM 349 CB TYR A 22 6.512 -3.934 -10.668 1.00 55.41 C ATOM 350 CG TYR A 22 6.482 -5.410 -10.343 1.00 13.12 C ATOM 351 CD1 TYR A 22 5.286 -6.053 -10.048 1.00 53.34 C ATOM 352 CD2 TYR A 22 7.650 -6.162 -10.331 1.00 31.32 C ATOM 353 CE1 TYR A 22 5.254 -7.401 -9.750 1.00 21.11 C ATOM 354 CE2 TYR A 22 7.628 -7.512 -10.035 1.00 14.51 C ATOM 355 CZ TYR A 22 6.427 -8.126 -9.745 1.00 24.24 C ATOM 356 OH TYR A 22 6.400 -9.470 -9.449 1.00 51.12 O ATOM 0 H TYR A 22 6.390 -1.591 -11.644 1.00 72.41 H new ATOM 0 HA TYR A 22 6.308 -4.281 -12.780 1.00 10.35 H new ATOM 0 HB2 TYR A 22 7.544 -3.585 -10.639 1.00 55.41 H new ATOM 0 HB3 TYR A 22 5.970 -3.389 -9.895 1.00 55.41 H new ATOM 0 HD1 TYR A 22 4.365 -5.489 -10.052 1.00 53.34 H new ATOM 0 HD2 TYR A 22 8.592 -5.684 -10.557 1.00 31.32 H new ATOM 0 HE1 TYR A 22 4.316 -7.885 -9.522 1.00 21.11 H new ATOM 0 HE2 TYR A 22 8.545 -8.082 -10.031 1.00 14.51 H new ATOM 0 HH TYR A 22 6.651 -9.985 -10.244 1.00 51.12 H new ATOM 366 N ASN A 23 3.918 -4.928 -12.407 1.00 2.44 N ATOM 367 CA ASN A 23 2.488 -5.213 -12.414 1.00 21.31 C ATOM 368 C ASN A 23 2.189 -6.514 -11.675 1.00 25.04 C ATOM 369 O ASN A 23 2.600 -7.591 -12.104 1.00 72.54 O ATOM 370 CB ASN A 23 1.972 -5.301 -13.851 1.00 54.45 C ATOM 371 CG ASN A 23 3.032 -5.791 -14.818 1.00 61.30 C ATOM 372 OD1 ASN A 23 3.107 -6.982 -15.123 1.00 53.32 O ATOM 373 ND2 ASN A 23 3.859 -4.873 -15.305 1.00 22.44 N ATOM 0 H ASN A 23 4.502 -5.692 -12.746 1.00 2.44 H new ATOM 0 HA ASN A 23 1.978 -4.398 -11.900 1.00 21.31 H new ATOM 0 HB2 ASN A 23 1.114 -5.973 -13.885 1.00 54.45 H new ATOM 0 HB3 ASN A 23 1.621 -4.319 -14.169 1.00 54.45 H new ATOM 0 HD21 ASN A 23 4.593 -5.144 -15.959 1.00 22.44 H new ATOM 0 HD22 ASN A 23 3.760 -3.897 -15.025 1.00 22.44 H new ATOM 380 N GLU A 24 1.472 -6.404 -10.561 1.00 32.11 N ATOM 381 CA GLU A 24 1.119 -7.572 -9.762 1.00 53.21 C ATOM 382 C GLU A 24 0.159 -8.482 -10.524 1.00 3.15 C ATOM 383 O GLU A 24 0.181 -9.701 -10.357 1.00 41.13 O ATOM 384 CB GLU A 24 0.486 -7.139 -8.438 1.00 31.11 C ATOM 385 CG GLU A 24 -0.409 -8.198 -7.816 1.00 60.12 C ATOM 386 CD GLU A 24 0.317 -9.507 -7.575 1.00 62.22 C ATOM 387 OE1 GLU A 24 1.499 -9.466 -7.175 1.00 2.21 O ATOM 388 OE2 GLU A 24 -0.298 -10.574 -7.787 1.00 4.42 O ATOM 0 H GLU A 24 1.124 -5.519 -10.192 1.00 32.11 H new ATOM 0 HA GLU A 24 2.033 -8.129 -9.555 1.00 53.21 H new ATOM 0 HB2 GLU A 24 1.277 -6.884 -7.733 1.00 31.11 H new ATOM 0 HB3 GLU A 24 -0.098 -6.233 -8.603 1.00 31.11 H new ATOM 0 HG2 GLU A 24 -0.803 -7.826 -6.870 1.00 60.12 H new ATOM 0 HG3 GLU A 24 -1.263 -8.376 -8.469 1.00 60.12 H new ATOM 395 N GLU A 25 -0.682 -7.879 -11.358 1.00 62.44 N ATOM 396 CA GLU A 25 -1.650 -8.635 -12.144 1.00 61.51 C ATOM 397 C GLU A 25 -1.014 -9.894 -12.727 1.00 24.23 C ATOM 398 O GLU A 25 -1.658 -10.938 -12.829 1.00 41.01 O ATOM 399 CB GLU A 25 -2.215 -7.768 -13.271 1.00 4.22 C ATOM 400 CG GLU A 25 -3.733 -7.753 -13.325 1.00 0.43 C ATOM 401 CD GLU A 25 -4.268 -6.870 -14.436 1.00 35.34 C ATOM 402 OE1 GLU A 25 -3.459 -6.168 -15.077 1.00 61.21 O ATOM 403 OE2 GLU A 25 -5.496 -6.881 -14.663 1.00 71.43 O ATOM 0 H GLU A 25 -0.713 -6.870 -11.507 1.00 62.44 H new ATOM 0 HA GLU A 25 -2.463 -8.932 -11.482 1.00 61.51 H new ATOM 0 HB2 GLU A 25 -1.854 -6.747 -13.148 1.00 4.22 H new ATOM 0 HB3 GLU A 25 -1.830 -8.130 -14.224 1.00 4.22 H new ATOM 0 HG2 GLU A 25 -4.098 -8.770 -13.467 1.00 0.43 H new ATOM 0 HG3 GLU A 25 -4.124 -7.405 -12.369 1.00 0.43 H new ATOM 410 N SER A 26 0.255 -9.787 -13.107 1.00 44.35 N ATOM 411 CA SER A 26 0.979 -10.914 -13.684 1.00 74.01 C ATOM 412 C SER A 26 2.268 -11.184 -12.914 1.00 13.31 C ATOM 413 O SER A 26 2.965 -12.163 -13.173 1.00 22.54 O ATOM 414 CB SER A 26 1.297 -10.644 -15.156 1.00 4.22 C ATOM 415 OG SER A 26 2.284 -9.635 -15.287 1.00 11.01 O ATOM 0 H SER A 26 0.804 -8.931 -13.026 1.00 44.35 H new ATOM 0 HA SER A 26 0.343 -11.796 -13.613 1.00 74.01 H new ATOM 0 HB2 SER A 26 1.645 -11.562 -15.631 1.00 4.22 H new ATOM 0 HB3 SER A 26 0.390 -10.340 -15.678 1.00 4.22 H new ATOM 0 HG SER A 26 1.898 -8.767 -15.047 1.00 11.01 H new ATOM 421 N GLY A 27 2.578 -10.305 -11.965 1.00 34.30 N ATOM 422 CA GLY A 27 3.782 -10.465 -11.171 1.00 51.01 C ATOM 423 C GLY A 27 5.044 -10.261 -11.985 1.00 62.32 C ATOM 424 O GLY A 27 6.093 -10.824 -11.670 1.00 41.13 O ATOM 0 H GLY A 27 2.017 -9.486 -11.732 1.00 34.30 H new ATOM 0 HA2 GLY A 27 3.767 -9.753 -10.346 1.00 51.01 H new ATOM 0 HA3 GLY A 27 3.794 -11.462 -10.732 1.00 51.01 H new ATOM 428 N LYS A 28 4.944 -9.456 -13.037 1.00 44.40 N ATOM 429 CA LYS A 28 6.086 -9.178 -13.900 1.00 63.53 C ATOM 430 C LYS A 28 6.304 -7.676 -14.049 1.00 24.15 C ATOM 431 O LYS A 28 5.620 -6.873 -13.413 1.00 71.43 O ATOM 432 CB LYS A 28 5.876 -9.812 -15.277 1.00 64.44 C ATOM 433 CG LYS A 28 5.322 -11.225 -15.218 1.00 71.25 C ATOM 434 CD LYS A 28 6.291 -12.176 -14.536 1.00 73.53 C ATOM 435 CE LYS A 28 6.119 -13.602 -15.039 1.00 2.21 C ATOM 436 NZ LYS A 28 6.725 -14.595 -14.109 1.00 14.54 N ATOM 0 H LYS A 28 4.083 -8.984 -13.313 1.00 44.40 H new ATOM 0 HA LYS A 28 6.973 -9.611 -13.437 1.00 63.53 H new ATOM 0 HB2 LYS A 28 5.195 -9.188 -15.855 1.00 64.44 H new ATOM 0 HB3 LYS A 28 6.827 -9.825 -15.810 1.00 64.44 H new ATOM 0 HG2 LYS A 28 4.374 -11.223 -14.680 1.00 71.25 H new ATOM 0 HG3 LYS A 28 5.115 -11.578 -16.228 1.00 71.25 H new ATOM 0 HD2 LYS A 28 7.314 -11.846 -14.717 1.00 73.53 H new ATOM 0 HD3 LYS A 28 6.132 -12.148 -13.458 1.00 73.53 H new ATOM 0 HE2 LYS A 28 5.058 -13.819 -15.160 1.00 2.21 H new ATOM 0 HE3 LYS A 28 6.579 -13.698 -16.023 1.00 2.21 H new ATOM 0 HZ1 LYS A 28 6.587 -15.554 -14.487 1.00 14.54 H new ATOM 0 HZ2 LYS A 28 7.743 -14.404 -14.013 1.00 14.54 H new ATOM 0 HZ3 LYS A 28 6.269 -14.521 -13.177 1.00 14.54 H new ATOM 450 N CYS A 29 7.261 -7.302 -14.892 1.00 32.02 N ATOM 451 CA CYS A 29 7.569 -5.896 -15.125 1.00 33.22 C ATOM 452 C CYS A 29 7.238 -5.497 -16.560 1.00 74.40 C ATOM 453 O CYS A 29 7.203 -6.340 -17.456 1.00 45.11 O ATOM 454 CB CYS A 29 9.046 -5.621 -14.835 1.00 73.33 C ATOM 455 SG CYS A 29 9.381 -5.085 -13.127 1.00 22.21 S ATOM 0 H CYS A 29 7.837 -7.954 -15.425 1.00 32.02 H new ATOM 0 HA CYS A 29 6.956 -5.299 -14.450 1.00 33.22 H new ATOM 0 HB2 CYS A 29 9.620 -6.525 -15.040 1.00 73.33 H new ATOM 0 HB3 CYS A 29 9.403 -4.854 -15.522 1.00 73.33 H new ATOM 460 N GLU A 30 6.995 -4.207 -16.769 1.00 33.22 N ATOM 461 CA GLU A 30 6.666 -3.697 -18.095 1.00 32.32 C ATOM 462 C GLU A 30 7.414 -2.398 -18.379 1.00 65.43 C ATOM 463 O GLU A 30 8.203 -1.929 -17.558 1.00 33.14 O ATOM 464 CB GLU A 30 5.158 -3.467 -18.218 1.00 21.24 C ATOM 465 CG GLU A 30 4.369 -4.737 -18.488 1.00 53.14 C ATOM 466 CD GLU A 30 4.347 -5.108 -19.958 1.00 61.05 C ATOM 467 OE1 GLU A 30 3.484 -4.579 -20.691 1.00 22.45 O ATOM 468 OE2 GLU A 30 5.192 -5.927 -20.377 1.00 1.42 O ATOM 0 H GLU A 30 7.020 -3.496 -16.038 1.00 33.22 H new ATOM 0 HA GLU A 30 6.974 -4.442 -18.829 1.00 32.32 H new ATOM 0 HB2 GLU A 30 4.792 -3.011 -17.298 1.00 21.24 H new ATOM 0 HB3 GLU A 30 4.972 -2.756 -19.023 1.00 21.24 H new ATOM 0 HG2 GLU A 30 4.802 -5.558 -17.916 1.00 53.14 H new ATOM 0 HG3 GLU A 30 3.346 -4.607 -18.134 1.00 53.14 H new ATOM 475 N THR A 31 7.163 -1.821 -19.550 1.00 72.44 N ATOM 476 CA THR A 31 7.813 -0.578 -19.945 1.00 61.44 C ATOM 477 C THR A 31 7.016 0.139 -21.028 1.00 53.34 C ATOM 478 O THR A 31 6.156 -0.456 -21.678 1.00 31.31 O ATOM 479 CB THR A 31 9.243 -0.831 -20.459 1.00 61.01 C ATOM 480 OG1 THR A 31 9.433 -0.181 -21.721 1.00 15.33 O ATOM 481 CG2 THR A 31 9.510 -2.321 -20.606 1.00 71.50 C ATOM 0 H THR A 31 6.514 -2.195 -20.242 1.00 72.44 H new ATOM 0 HA THR A 31 7.860 0.051 -19.056 1.00 61.44 H new ATOM 0 HB THR A 31 9.944 -0.422 -19.731 1.00 61.01 H new ATOM 0 HG1 THR A 31 10.345 -0.346 -22.040 1.00 15.33 H new ATOM 0 HG21 THR A 31 10.526 -2.474 -20.970 1.00 71.50 H new ATOM 0 HG22 THR A 31 9.394 -2.809 -19.638 1.00 71.50 H new ATOM 0 HG23 THR A 31 8.802 -2.749 -21.315 1.00 71.50 H new ATOM 489 N PHE A 32 7.306 1.422 -21.219 1.00 24.12 N ATOM 490 CA PHE A 32 6.616 2.221 -22.224 1.00 14.31 C ATOM 491 C PHE A 32 7.435 3.454 -22.595 1.00 55.13 C ATOM 492 O PHE A 32 8.543 3.649 -22.096 1.00 42.21 O ATOM 493 CB PHE A 32 5.238 2.646 -21.710 1.00 63.23 C ATOM 494 CG PHE A 32 5.298 3.592 -20.545 1.00 44.04 C ATOM 495 CD1 PHE A 32 5.704 3.150 -19.297 1.00 22.43 C ATOM 496 CD2 PHE A 32 4.949 4.924 -20.699 1.00 35.10 C ATOM 497 CE1 PHE A 32 5.761 4.018 -18.223 1.00 30.34 C ATOM 498 CE2 PHE A 32 5.004 5.797 -19.629 1.00 32.32 C ATOM 499 CZ PHE A 32 5.409 5.343 -18.389 1.00 22.12 C ATOM 0 H PHE A 32 8.015 1.930 -20.690 1.00 24.12 H new ATOM 0 HA PHE A 32 6.491 1.608 -23.116 1.00 14.31 H new ATOM 0 HB2 PHE A 32 4.686 3.118 -22.523 1.00 63.23 H new ATOM 0 HB3 PHE A 32 4.678 1.758 -21.418 1.00 63.23 H new ATOM 0 HD1 PHE A 32 5.979 2.115 -19.161 1.00 22.43 H new ATOM 0 HD2 PHE A 32 4.630 5.284 -21.666 1.00 35.10 H new ATOM 0 HE1 PHE A 32 6.080 3.661 -17.255 1.00 30.34 H new ATOM 0 HE2 PHE A 32 4.731 6.833 -19.762 1.00 32.32 H new ATOM 0 HZ PHE A 32 5.450 6.023 -17.551 1.00 22.12 H new ATOM 509 N ILE A 33 6.881 4.282 -23.475 1.00 14.04 N ATOM 510 CA ILE A 33 7.559 5.496 -23.913 1.00 34.34 C ATOM 511 C ILE A 33 7.064 6.712 -23.137 1.00 51.13 C ATOM 512 O ILE A 33 5.933 7.161 -23.322 1.00 54.35 O ATOM 513 CB ILE A 33 7.354 5.743 -25.419 1.00 35.21 C ATOM 514 CG1 ILE A 33 7.613 4.458 -26.209 1.00 13.15 C ATOM 515 CG2 ILE A 33 8.266 6.861 -25.901 1.00 72.32 C ATOM 516 CD1 ILE A 33 6.349 3.728 -26.607 1.00 10.24 C ATOM 0 H ILE A 33 5.965 4.134 -23.898 1.00 14.04 H new ATOM 0 HA ILE A 33 8.622 5.352 -23.719 1.00 34.34 H new ATOM 0 HB ILE A 33 6.320 6.047 -25.585 1.00 35.21 H new ATOM 0 HG12 ILE A 33 8.180 4.701 -27.107 1.00 13.15 H new ATOM 0 HG13 ILE A 33 8.234 3.792 -25.610 1.00 13.15 H new ATOM 0 HG21 ILE A 33 8.110 7.024 -26.967 1.00 72.32 H new ATOM 0 HG22 ILE A 33 8.037 7.777 -25.357 1.00 72.32 H new ATOM 0 HG23 ILE A 33 9.305 6.584 -25.725 1.00 72.32 H new ATOM 0 HD11 ILE A 33 6.609 2.827 -27.163 1.00 10.24 H new ATOM 0 HD12 ILE A 33 5.790 3.453 -25.712 1.00 10.24 H new ATOM 0 HD13 ILE A 33 5.736 4.377 -27.232 1.00 10.24 H new ATOM 528 N TYR A 34 7.919 7.242 -22.270 1.00 63.21 N ATOM 529 CA TYR A 34 7.569 8.407 -21.466 1.00 24.53 C ATOM 530 C TYR A 34 8.029 9.694 -22.143 1.00 2.13 C ATOM 531 O TYR A 34 9.047 9.717 -22.833 1.00 24.13 O ATOM 532 CB TYR A 34 8.194 8.298 -20.074 1.00 23.31 C ATOM 533 CG TYR A 34 8.088 9.568 -19.261 1.00 42.44 C ATOM 534 CD1 TYR A 34 9.055 10.562 -19.360 1.00 55.04 C ATOM 535 CD2 TYR A 34 7.023 9.775 -18.394 1.00 53.22 C ATOM 536 CE1 TYR A 34 8.962 11.724 -18.620 1.00 3.54 C ATOM 537 CE2 TYR A 34 6.922 10.935 -17.651 1.00 35.03 C ATOM 538 CZ TYR A 34 7.894 11.906 -17.767 1.00 12.54 C ATOM 539 OH TYR A 34 7.797 13.063 -17.027 1.00 23.44 O ATOM 0 H TYR A 34 8.860 6.883 -22.106 1.00 63.21 H new ATOM 0 HA TYR A 34 6.484 8.437 -21.369 1.00 24.53 H new ATOM 0 HB2 TYR A 34 7.710 7.487 -19.530 1.00 23.31 H new ATOM 0 HB3 TYR A 34 9.245 8.029 -20.177 1.00 23.31 H new ATOM 0 HD1 TYR A 34 9.893 10.423 -20.027 1.00 55.04 H new ATOM 0 HD2 TYR A 34 6.261 9.016 -18.299 1.00 53.22 H new ATOM 0 HE1 TYR A 34 9.722 12.486 -18.709 1.00 3.54 H new ATOM 0 HE2 TYR A 34 6.086 11.081 -16.983 1.00 35.03 H new ATOM 0 HH TYR A 34 6.861 13.351 -16.992 1.00 23.44 H new ATOM 549 N GLY A 35 7.270 10.766 -21.939 1.00 13.34 N ATOM 550 CA GLY A 35 7.614 12.044 -22.535 1.00 23.25 C ATOM 551 C GLY A 35 7.887 13.113 -21.496 1.00 5.33 C ATOM 552 O GLY A 35 9.022 13.281 -21.051 1.00 1.12 O ATOM 0 H GLY A 35 6.423 10.772 -21.371 1.00 13.34 H new ATOM 0 HA2 GLY A 35 8.494 11.922 -23.166 1.00 23.25 H new ATOM 0 HA3 GLY A 35 6.800 12.370 -23.183 1.00 23.25 H new ATOM 556 N GLY A 36 6.844 13.841 -21.109 1.00 30.13 N ATOM 557 CA GLY A 36 6.998 14.892 -20.120 1.00 42.11 C ATOM 558 C GLY A 36 6.084 14.703 -18.926 1.00 5.15 C ATOM 559 O GLY A 36 6.412 15.114 -17.812 1.00 45.45 O ATOM 0 H GLY A 36 5.895 13.722 -21.463 1.00 30.13 H new ATOM 0 HA2 GLY A 36 8.033 14.918 -19.780 1.00 42.11 H new ATOM 0 HA3 GLY A 36 6.790 15.856 -20.584 1.00 42.11 H new ATOM 563 N VAL A 37 4.933 14.080 -19.156 1.00 0.12 N ATOM 564 CA VAL A 37 3.968 13.838 -18.090 1.00 22.02 C ATOM 565 C VAL A 37 3.781 12.345 -17.847 1.00 73.41 C ATOM 566 O VAL A 37 3.594 11.571 -18.785 1.00 51.13 O ATOM 567 CB VAL A 37 2.602 14.470 -18.415 1.00 73.54 C ATOM 568 CG1 VAL A 37 1.642 14.297 -17.248 1.00 52.02 C ATOM 569 CG2 VAL A 37 2.766 15.940 -18.769 1.00 15.12 C ATOM 0 H VAL A 37 4.646 13.733 -20.071 1.00 0.12 H new ATOM 0 HA VAL A 37 4.369 14.302 -17.189 1.00 22.02 H new ATOM 0 HB VAL A 37 2.180 13.957 -19.279 1.00 73.54 H new ATOM 0 HG11 VAL A 37 0.682 14.750 -17.496 1.00 52.02 H new ATOM 0 HG12 VAL A 37 1.501 13.235 -17.047 1.00 52.02 H new ATOM 0 HG13 VAL A 37 2.054 14.782 -16.363 1.00 52.02 H new ATOM 0 HG21 VAL A 37 1.791 16.371 -18.996 1.00 15.12 H new ATOM 0 HG22 VAL A 37 3.210 16.470 -17.926 1.00 15.12 H new ATOM 0 HG23 VAL A 37 3.416 16.034 -19.639 1.00 15.12 H new ATOM 579 N GLY A 38 3.832 11.945 -16.580 1.00 15.53 N ATOM 580 CA GLY A 38 3.665 10.545 -16.236 1.00 1.53 C ATOM 581 C GLY A 38 2.448 10.303 -15.365 1.00 41.11 C ATOM 582 O GLY A 38 2.040 11.176 -14.600 1.00 74.32 O ATOM 0 H GLY A 38 3.986 12.566 -15.785 1.00 15.53 H new ATOM 0 HA2 GLY A 38 3.576 9.958 -17.150 1.00 1.53 H new ATOM 0 HA3 GLY A 38 4.556 10.193 -15.716 1.00 1.53 H new ATOM 586 N GLY A 39 1.866 9.114 -15.483 1.00 34.44 N ATOM 587 CA GLY A 39 0.693 8.781 -14.695 1.00 54.04 C ATOM 588 C GLY A 39 0.979 7.726 -13.645 1.00 2.50 C ATOM 589 O GLY A 39 1.899 6.924 -13.797 1.00 22.04 O ATOM 0 H GLY A 39 2.185 8.375 -16.110 1.00 34.44 H new ATOM 0 HA2 GLY A 39 0.319 9.682 -14.208 1.00 54.04 H new ATOM 0 HA3 GLY A 39 -0.096 8.425 -15.357 1.00 54.04 H new ATOM 593 N ASN A 40 0.190 7.729 -12.575 1.00 61.15 N ATOM 594 CA ASN A 40 0.365 6.766 -11.494 1.00 44.21 C ATOM 595 C ASN A 40 1.817 6.731 -11.027 1.00 4.31 C ATOM 596 O ASN A 40 2.619 7.591 -11.393 1.00 13.25 O ATOM 597 CB ASN A 40 -0.069 5.372 -11.949 1.00 72.34 C ATOM 598 CG ASN A 40 -1.202 5.419 -12.957 1.00 1.24 C ATOM 599 OD1 ASN A 40 -0.975 5.367 -14.166 1.00 0.15 O ATOM 600 ND2 ASN A 40 -2.430 5.519 -12.461 1.00 60.14 N ATOM 0 H ASN A 40 -0.576 8.387 -12.434 1.00 61.15 H new ATOM 0 HA ASN A 40 -0.260 7.079 -10.658 1.00 44.21 H new ATOM 0 HB2 ASN A 40 0.784 4.855 -12.389 1.00 72.34 H new ATOM 0 HB3 ASN A 40 -0.382 4.791 -11.082 1.00 72.34 H new ATOM 0 HD21 ASN A 40 -3.232 5.556 -13.090 1.00 60.14 H new ATOM 0 HD22 ASN A 40 -2.571 5.559 -11.452 1.00 60.14 H new ATOM 607 N SER A 41 2.149 5.731 -10.217 1.00 72.20 N ATOM 608 CA SER A 41 3.503 5.585 -9.697 1.00 3.01 C ATOM 609 C SER A 41 4.340 4.688 -10.604 1.00 32.41 C ATOM 610 O SER A 41 5.544 4.534 -10.404 1.00 11.41 O ATOM 611 CB SER A 41 3.469 5.008 -8.280 1.00 60.25 C ATOM 612 OG SER A 41 4.744 5.084 -7.668 1.00 4.54 O ATOM 0 H SER A 41 1.498 5.010 -9.907 1.00 72.20 H new ATOM 0 HA SER A 41 3.963 6.573 -9.668 1.00 3.01 H new ATOM 0 HB2 SER A 41 2.741 5.553 -7.679 1.00 60.25 H new ATOM 0 HB3 SER A 41 3.140 3.969 -8.315 1.00 60.25 H new ATOM 0 HG SER A 41 5.439 4.915 -8.338 1.00 4.54 H new ATOM 618 N ASN A 42 3.691 4.097 -11.602 1.00 62.51 N ATOM 619 CA ASN A 42 4.374 3.213 -12.540 1.00 41.35 C ATOM 620 C ASN A 42 5.632 3.876 -13.093 1.00 65.54 C ATOM 621 O ASN A 42 6.660 3.224 -13.276 1.00 31.05 O ATOM 622 CB ASN A 42 3.438 2.833 -13.689 1.00 54.31 C ATOM 623 CG ASN A 42 3.889 3.409 -15.018 1.00 31.33 C ATOM 624 OD1 ASN A 42 4.604 2.756 -15.779 1.00 13.24 O ATOM 625 ND2 ASN A 42 3.472 4.637 -15.302 1.00 44.13 N ATOM 0 H ASN A 42 2.694 4.214 -11.782 1.00 62.51 H new ATOM 0 HA ASN A 42 4.665 2.310 -12.004 1.00 41.35 H new ATOM 0 HB2 ASN A 42 3.385 1.747 -13.766 1.00 54.31 H new ATOM 0 HB3 ASN A 42 2.431 3.187 -13.466 1.00 54.31 H new ATOM 0 HD21 ASN A 42 3.743 5.077 -16.181 1.00 44.13 H new ATOM 0 HD22 ASN A 42 2.880 5.140 -14.641 1.00 44.13 H new ATOM 632 N ASN A 43 5.543 5.175 -13.358 1.00 3.03 N ATOM 633 CA ASN A 43 6.675 5.926 -13.890 1.00 14.12 C ATOM 634 C ASN A 43 7.935 5.665 -13.071 1.00 32.45 C ATOM 635 O ASN A 43 7.990 5.975 -11.880 1.00 41.04 O ATOM 636 CB ASN A 43 6.360 7.423 -13.899 1.00 43.41 C ATOM 637 CG ASN A 43 5.400 7.820 -12.794 1.00 24.41 C ATOM 638 OD1 ASN A 43 4.383 8.467 -13.043 1.00 21.34 O ATOM 639 ND2 ASN A 43 5.721 7.432 -11.565 1.00 30.21 N ATOM 0 H ASN A 43 4.699 5.730 -13.213 1.00 3.03 H new ATOM 0 HA ASN A 43 6.853 5.592 -14.912 1.00 14.12 H new ATOM 0 HB2 ASN A 43 7.287 7.987 -13.791 1.00 43.41 H new ATOM 0 HB3 ASN A 43 5.932 7.695 -14.864 1.00 43.41 H new ATOM 0 HD21 ASN A 43 5.114 7.669 -10.780 1.00 30.21 H new ATOM 0 HD22 ASN A 43 6.575 6.897 -11.406 1.00 30.21 H new ATOM 646 N PHE A 44 8.946 5.092 -13.716 1.00 55.32 N ATOM 647 CA PHE A 44 10.206 4.788 -13.048 1.00 14.50 C ATOM 648 C PHE A 44 11.345 4.681 -14.058 1.00 14.34 C ATOM 649 O PHE A 44 11.382 3.759 -14.874 1.00 13.34 O ATOM 650 CB PHE A 44 10.086 3.484 -12.257 1.00 1.44 C ATOM 651 CG PHE A 44 9.440 3.656 -10.912 1.00 13.53 C ATOM 652 CD1 PHE A 44 9.907 4.609 -10.021 1.00 21.15 C ATOM 653 CD2 PHE A 44 8.364 2.866 -10.539 1.00 44.20 C ATOM 654 CE1 PHE A 44 9.315 4.769 -8.782 1.00 75.42 C ATOM 655 CE2 PHE A 44 7.767 3.022 -9.302 1.00 65.41 C ATOM 656 CZ PHE A 44 8.243 3.975 -8.423 1.00 33.10 C ATOM 0 H PHE A 44 8.917 4.829 -14.701 1.00 55.32 H new ATOM 0 HA PHE A 44 10.430 5.603 -12.360 1.00 14.50 H new ATOM 0 HB2 PHE A 44 9.508 2.767 -12.840 1.00 1.44 H new ATOM 0 HB3 PHE A 44 11.080 3.058 -12.122 1.00 1.44 H new ATOM 0 HD1 PHE A 44 10.743 5.234 -10.298 1.00 21.15 H new ATOM 0 HD2 PHE A 44 7.988 2.120 -11.223 1.00 44.20 H new ATOM 0 HE1 PHE A 44 9.690 5.514 -8.096 1.00 75.42 H new ATOM 0 HE2 PHE A 44 6.930 2.400 -9.023 1.00 65.41 H new ATOM 0 HZ PHE A 44 7.778 4.099 -7.456 1.00 33.10 H new ATOM 666 N LEU A 45 12.272 5.631 -13.997 1.00 30.50 N ATOM 667 CA LEU A 45 13.413 5.645 -14.906 1.00 20.42 C ATOM 668 C LEU A 45 14.436 4.584 -14.512 1.00 71.31 C ATOM 669 O LEU A 45 15.490 4.459 -15.136 1.00 41.44 O ATOM 670 CB LEU A 45 14.070 7.026 -14.910 1.00 11.01 C ATOM 671 CG LEU A 45 13.129 8.217 -14.727 1.00 12.22 C ATOM 672 CD1 LEU A 45 13.153 8.699 -13.285 1.00 14.53 C ATOM 673 CD2 LEU A 45 13.507 9.346 -15.675 1.00 14.02 C ATOM 0 H LEU A 45 12.256 6.401 -13.328 1.00 30.50 H new ATOM 0 HA LEU A 45 13.050 5.419 -15.909 1.00 20.42 H new ATOM 0 HB2 LEU A 45 14.817 7.053 -14.117 1.00 11.01 H new ATOM 0 HB3 LEU A 45 14.602 7.150 -15.853 1.00 11.01 H new ATOM 0 HG LEU A 45 12.115 7.895 -14.964 1.00 12.22 H new ATOM 0 HD11 LEU A 45 12.477 9.547 -13.174 1.00 14.53 H new ATOM 0 HD12 LEU A 45 12.834 7.892 -12.626 1.00 14.53 H new ATOM 0 HD13 LEU A 45 14.165 9.004 -13.020 1.00 14.53 H new ATOM 0 HD21 LEU A 45 12.827 10.185 -15.531 1.00 14.02 H new ATOM 0 HD22 LEU A 45 14.528 9.667 -15.469 1.00 14.02 H new ATOM 0 HD23 LEU A 45 13.437 8.995 -16.705 1.00 14.02 H new ATOM 685 N THR A 46 14.117 3.818 -13.473 1.00 51.10 N ATOM 686 CA THR A 46 15.007 2.767 -12.996 1.00 52.04 C ATOM 687 C THR A 46 14.507 1.390 -13.419 1.00 1.14 C ATOM 688 O THR A 46 13.328 1.213 -13.726 1.00 41.32 O ATOM 689 CB THR A 46 15.147 2.802 -11.463 1.00 34.22 C ATOM 690 OG1 THR A 46 13.987 3.406 -10.879 1.00 20.33 O ATOM 691 CG2 THR A 46 16.390 3.575 -11.050 1.00 52.42 C ATOM 0 H THR A 46 13.248 3.906 -12.946 1.00 51.10 H new ATOM 0 HA THR A 46 15.983 2.950 -13.446 1.00 52.04 H new ATOM 0 HB THR A 46 15.241 1.777 -11.105 1.00 34.22 H new ATOM 0 HG1 THR A 46 14.199 3.714 -9.973 1.00 20.33 H new ATOM 0 HG21 THR A 46 16.467 3.586 -9.963 1.00 52.42 H new ATOM 0 HG22 THR A 46 17.273 3.096 -11.472 1.00 52.42 H new ATOM 0 HG23 THR A 46 16.321 4.598 -11.419 1.00 52.42 H new ATOM 699 N LYS A 47 15.411 0.416 -13.431 1.00 13.12 N ATOM 700 CA LYS A 47 15.062 -0.947 -13.813 1.00 72.04 C ATOM 701 C LYS A 47 14.819 -1.813 -12.581 1.00 52.42 C ATOM 702 O LYS A 47 13.699 -2.261 -12.338 1.00 51.12 O ATOM 703 CB LYS A 47 16.174 -1.559 -14.668 1.00 73.04 C ATOM 704 CG LYS A 47 15.671 -2.559 -15.695 1.00 51.23 C ATOM 705 CD LYS A 47 15.825 -3.988 -15.204 1.00 22.41 C ATOM 706 CE LYS A 47 17.094 -4.630 -15.745 1.00 54.13 C ATOM 707 NZ LYS A 47 16.818 -5.490 -16.929 1.00 63.31 N ATOM 0 H LYS A 47 16.391 0.546 -13.180 1.00 13.12 H new ATOM 0 HA LYS A 47 14.142 -0.910 -14.396 1.00 72.04 H new ATOM 0 HB2 LYS A 47 16.707 -0.759 -15.183 1.00 73.04 H new ATOM 0 HB3 LYS A 47 16.893 -2.053 -14.015 1.00 73.04 H new ATOM 0 HG2 LYS A 47 14.622 -2.360 -15.915 1.00 51.23 H new ATOM 0 HG3 LYS A 47 16.221 -2.432 -16.627 1.00 51.23 H new ATOM 0 HD2 LYS A 47 15.847 -3.999 -14.114 1.00 22.41 H new ATOM 0 HD3 LYS A 47 14.959 -4.575 -15.512 1.00 22.41 H new ATOM 0 HE2 LYS A 47 17.806 -3.852 -16.019 1.00 54.13 H new ATOM 0 HE3 LYS A 47 17.561 -5.228 -14.962 1.00 54.13 H new ATOM 0 HZ1 LYS A 47 17.707 -5.909 -17.268 1.00 63.31 H new ATOM 0 HZ2 LYS A 47 16.158 -6.248 -16.661 1.00 63.31 H new ATOM 0 HZ3 LYS A 47 16.396 -4.914 -17.685 1.00 63.31 H new ATOM 721 N GLU A 48 15.875 -2.042 -11.807 1.00 12.12 N ATOM 722 CA GLU A 48 15.774 -2.853 -10.599 1.00 61.45 C ATOM 723 C GLU A 48 14.659 -2.343 -9.692 1.00 54.40 C ATOM 724 O GLU A 48 13.872 -3.124 -9.158 1.00 33.14 O ATOM 725 CB GLU A 48 17.104 -2.849 -9.843 1.00 21.20 C ATOM 726 CG GLU A 48 17.849 -4.172 -9.913 1.00 55.14 C ATOM 727 CD GLU A 48 18.835 -4.347 -8.775 1.00 61.43 C ATOM 728 OE1 GLU A 48 19.547 -3.373 -8.453 1.00 64.40 O ATOM 729 OE2 GLU A 48 18.895 -5.458 -8.207 1.00 42.33 O ATOM 0 H GLU A 48 16.809 -1.678 -11.994 1.00 12.12 H new ATOM 0 HA GLU A 48 15.537 -3.874 -10.897 1.00 61.45 H new ATOM 0 HB2 GLU A 48 17.740 -2.062 -10.248 1.00 21.20 H new ATOM 0 HB3 GLU A 48 16.917 -2.602 -8.798 1.00 21.20 H new ATOM 0 HG2 GLU A 48 17.130 -4.991 -9.895 1.00 55.14 H new ATOM 0 HG3 GLU A 48 18.381 -4.236 -10.862 1.00 55.14 H new ATOM 736 N ASP A 49 14.598 -1.026 -9.523 1.00 20.42 N ATOM 737 CA ASP A 49 13.579 -0.410 -8.681 1.00 4.23 C ATOM 738 C ASP A 49 12.196 -0.960 -9.011 1.00 35.33 C ATOM 739 O ASP A 49 11.333 -1.064 -8.138 1.00 74.03 O ATOM 740 CB ASP A 49 13.593 1.109 -8.857 1.00 11.43 C ATOM 741 CG ASP A 49 14.727 1.770 -8.098 1.00 44.04 C ATOM 742 OD1 ASP A 49 15.858 1.242 -8.144 1.00 33.41 O ATOM 743 OD2 ASP A 49 14.485 2.815 -7.459 1.00 13.12 O ATOM 0 H ASP A 49 15.242 -0.365 -9.958 1.00 20.42 H new ATOM 0 HA ASP A 49 13.807 -0.650 -7.642 1.00 4.23 H new ATOM 0 HB2 ASP A 49 13.681 1.348 -9.917 1.00 11.43 H new ATOM 0 HB3 ASP A 49 12.643 1.520 -8.515 1.00 11.43 H new ATOM 748 N CYS A 50 11.990 -1.311 -10.276 1.00 1.02 N ATOM 749 CA CYS A 50 10.711 -1.849 -10.723 1.00 21.44 C ATOM 750 C CYS A 50 10.177 -2.877 -9.729 1.00 54.02 C ATOM 751 O CYS A 50 9.067 -2.740 -9.213 1.00 51.43 O ATOM 752 CB CYS A 50 10.858 -2.489 -12.105 1.00 11.51 C ATOM 753 SG CYS A 50 9.317 -3.207 -12.759 1.00 41.14 S ATOM 0 H CYS A 50 12.694 -1.232 -11.010 1.00 1.02 H new ATOM 0 HA CYS A 50 10.000 -1.025 -10.785 1.00 21.44 H new ATOM 0 HB2 CYS A 50 11.222 -1.737 -12.805 1.00 11.51 H new ATOM 0 HB3 CYS A 50 11.617 -3.270 -12.053 1.00 11.51 H new ATOM 758 N CYS A 51 10.974 -3.907 -9.465 1.00 52.22 N ATOM 759 CA CYS A 51 10.583 -4.958 -8.534 1.00 73.43 C ATOM 760 C CYS A 51 10.311 -4.383 -7.147 1.00 60.51 C ATOM 761 O CYS A 51 9.379 -4.804 -6.461 1.00 41.13 O ATOM 762 CB CYS A 51 11.675 -6.027 -8.451 1.00 12.42 C ATOM 763 SG CYS A 51 11.042 -7.724 -8.257 1.00 53.34 S ATOM 0 H CYS A 51 11.895 -4.036 -9.883 1.00 52.22 H new ATOM 0 HA CYS A 51 9.665 -5.414 -8.905 1.00 73.43 H new ATOM 0 HB2 CYS A 51 12.285 -5.979 -9.353 1.00 12.42 H new ATOM 0 HB3 CYS A 51 12.330 -5.797 -7.611 1.00 12.42 H new ATOM 768 N ARG A 52 11.131 -3.420 -6.741 1.00 43.11 N ATOM 769 CA ARG A 52 10.981 -2.788 -5.436 1.00 54.20 C ATOM 770 C ARG A 52 9.521 -2.430 -5.171 1.00 2.52 C ATOM 771 O ARG A 52 9.031 -2.572 -4.051 1.00 63.31 O ATOM 772 CB ARG A 52 11.849 -1.531 -5.351 1.00 31.21 C ATOM 773 CG ARG A 52 12.600 -1.398 -4.036 1.00 42.14 C ATOM 774 CD ARG A 52 13.567 -2.553 -3.828 1.00 44.30 C ATOM 775 NE ARG A 52 14.828 -2.111 -3.237 1.00 71.22 N ATOM 776 CZ ARG A 52 14.946 -1.702 -1.979 1.00 42.41 C ATOM 777 NH1 ARG A 52 13.886 -1.678 -1.184 1.00 13.04 N ATOM 778 NH2 ARG A 52 16.127 -1.315 -1.514 1.00 63.11 N ATOM 0 H ARG A 52 11.907 -3.060 -7.297 1.00 43.11 H new ATOM 0 HA ARG A 52 11.307 -3.498 -4.676 1.00 54.20 H new ATOM 0 HB2 ARG A 52 12.567 -1.539 -6.171 1.00 31.21 H new ATOM 0 HB3 ARG A 52 11.218 -0.653 -5.490 1.00 31.21 H new ATOM 0 HG2 ARG A 52 13.148 -0.456 -4.022 1.00 42.14 H new ATOM 0 HG3 ARG A 52 11.888 -1.365 -3.211 1.00 42.14 H new ATOM 0 HD2 ARG A 52 13.106 -3.300 -3.182 1.00 44.30 H new ATOM 0 HD3 ARG A 52 13.765 -3.037 -4.784 1.00 44.30 H new ATOM 0 HE ARG A 52 15.663 -2.117 -3.823 1.00 71.22 H new ATOM 0 HH11 ARG A 52 12.976 -1.974 -1.538 1.00 13.04 H new ATOM 0 HH12 ARG A 52 13.980 -1.363 -0.218 1.00 13.04 H new ATOM 0 HH21 ARG A 52 16.945 -1.331 -2.123 1.00 63.11 H new ATOM 0 HH22 ARG A 52 16.217 -1.001 -0.548 1.00 63.11 H new ATOM 792 N GLU A 53 8.834 -1.963 -6.209 1.00 35.44 N ATOM 793 CA GLU A 53 7.431 -1.584 -6.086 1.00 50.33 C ATOM 794 C GLU A 53 6.611 -2.719 -5.481 1.00 33.20 C ATOM 795 O GLU A 53 5.808 -2.504 -4.572 1.00 71.53 O ATOM 796 CB GLU A 53 6.862 -1.202 -7.454 1.00 51.33 C ATOM 797 CG GLU A 53 6.334 0.222 -7.518 1.00 34.51 C ATOM 798 CD GLU A 53 5.410 0.449 -8.699 1.00 31.32 C ATOM 799 OE1 GLU A 53 5.281 -0.468 -9.537 1.00 0.21 O ATOM 800 OE2 GLU A 53 4.816 1.544 -8.784 1.00 74.12 O ATOM 0 H GLU A 53 9.225 -1.838 -7.143 1.00 35.44 H new ATOM 0 HA GLU A 53 7.371 -0.722 -5.421 1.00 50.33 H new ATOM 0 HB2 GLU A 53 7.638 -1.327 -8.209 1.00 51.33 H new ATOM 0 HB3 GLU A 53 6.057 -1.891 -7.708 1.00 51.33 H new ATOM 0 HG2 GLU A 53 5.801 0.450 -6.595 1.00 34.51 H new ATOM 0 HG3 GLU A 53 7.174 0.914 -7.580 1.00 34.51 H new ATOM 807 N CYS A 54 6.818 -3.928 -5.992 1.00 31.33 N ATOM 808 CA CYS A 54 6.098 -5.099 -5.504 1.00 3.41 C ATOM 809 C CYS A 54 6.980 -5.933 -4.579 1.00 41.03 C ATOM 810 O CYS A 54 6.568 -6.987 -4.096 1.00 52.01 O ATOM 811 CB CYS A 54 5.618 -5.954 -6.678 1.00 64.10 C ATOM 812 SG CYS A 54 3.839 -6.344 -6.636 1.00 4.22 S ATOM 0 H CYS A 54 7.479 -4.123 -6.744 1.00 31.33 H new ATOM 0 HA CYS A 54 5.233 -4.753 -4.938 1.00 3.41 H new ATOM 0 HB2 CYS A 54 5.843 -5.433 -7.609 1.00 64.10 H new ATOM 0 HB3 CYS A 54 6.183 -6.886 -6.690 1.00 64.10 H new ATOM 817 N ALA A 55 8.196 -5.453 -4.338 1.00 14.12 N ATOM 818 CA ALA A 55 9.135 -6.152 -3.470 1.00 33.51 C ATOM 819 C ALA A 55 8.744 -6.001 -2.004 1.00 21.44 C ATOM 820 O ALA A 55 9.305 -6.664 -1.132 1.00 23.14 O ATOM 821 CB ALA A 55 10.548 -5.637 -3.697 1.00 61.14 C ATOM 0 H ALA A 55 8.553 -4.583 -4.732 1.00 14.12 H new ATOM 0 HA ALA A 55 9.102 -7.212 -3.720 1.00 33.51 H new ATOM 0 HB1 ALA A 55 11.238 -6.168 -3.042 1.00 61.14 H new ATOM 0 HB2 ALA A 55 10.833 -5.803 -4.736 1.00 61.14 H new ATOM 0 HB3 ALA A 55 10.586 -4.570 -3.476 1.00 61.14 H new ATOM 827 N GLN A 56 7.780 -5.125 -1.740 1.00 60.30 N ATOM 828 CA GLN A 56 7.316 -4.887 -0.378 1.00 44.03 C ATOM 829 C GLN A 56 6.160 -5.817 -0.026 1.00 64.42 C ATOM 830 O GLN A 56 5.722 -5.872 1.122 1.00 54.22 O ATOM 831 CB GLN A 56 6.882 -3.430 -0.212 1.00 44.45 C ATOM 832 CG GLN A 56 7.819 -2.436 -0.881 1.00 75.14 C ATOM 833 CD GLN A 56 9.267 -2.639 -0.482 1.00 72.13 C ATOM 834 OE1 GLN A 56 10.077 -3.129 -1.270 1.00 1.42 O ATOM 835 NE2 GLN A 56 9.601 -2.263 0.747 1.00 52.04 N ATOM 0 H GLN A 56 7.305 -4.568 -2.451 1.00 60.30 H new ATOM 0 HA GLN A 56 8.143 -5.092 0.301 1.00 44.03 H new ATOM 0 HB2 GLN A 56 5.881 -3.308 -0.626 1.00 44.45 H new ATOM 0 HB3 GLN A 56 6.818 -3.197 0.851 1.00 44.45 H new ATOM 0 HG2 GLN A 56 7.728 -2.529 -1.963 1.00 75.14 H new ATOM 0 HG3 GLN A 56 7.513 -1.423 -0.621 1.00 75.14 H new ATOM 0 HE21 GLN A 56 8.897 -1.861 1.366 1.00 52.04 H new ATOM 0 HE22 GLN A 56 10.561 -2.376 1.072 1.00 52.04 H new ATOM 844 N GLY A 57 5.671 -6.549 -1.023 1.00 54.51 N ATOM 845 CA GLY A 57 4.569 -7.467 -0.798 1.00 44.52 C ATOM 846 C GLY A 57 4.841 -8.847 -1.363 1.00 11.13 C ATOM 847 O GLY A 57 4.868 -9.832 -0.625 1.00 75.24 O ATOM 0 H GLY A 57 6.018 -6.523 -1.982 1.00 54.51 H new ATOM 0 HA2 GLY A 57 4.379 -7.547 0.272 1.00 44.52 H new ATOM 0 HA3 GLY A 57 3.665 -7.063 -1.253 1.00 44.52 H new ATOM 851 N SER A 58 5.041 -8.919 -2.675 1.00 23.23 N ATOM 852 CA SER A 58 5.306 -10.190 -3.339 1.00 25.14 C ATOM 853 C SER A 58 6.790 -10.334 -3.663 1.00 23.41 C ATOM 854 O SER A 58 7.508 -11.097 -3.015 1.00 2.30 O ATOM 855 CB SER A 58 4.479 -10.302 -4.621 1.00 24.22 C ATOM 856 OG SER A 58 4.126 -9.021 -5.113 1.00 73.41 O ATOM 0 H SER A 58 5.025 -8.112 -3.299 1.00 23.23 H new ATOM 0 HA SER A 58 5.020 -10.993 -2.660 1.00 25.14 H new ATOM 0 HB2 SER A 58 5.047 -10.842 -5.378 1.00 24.22 H new ATOM 0 HB3 SER A 58 3.577 -10.882 -4.426 1.00 24.22 H new ATOM 0 HG SER A 58 4.657 -8.819 -5.911 1.00 73.41 H new ATOM 862 N CYS A 59 7.244 -9.597 -4.671 1.00 14.32 N ATOM 863 CA CYS A 59 8.641 -9.641 -5.084 1.00 1.04 C ATOM 864 C CYS A 59 9.568 -9.573 -3.873 1.00 61.14 C ATOM 865 O CYS A 59 10.306 -10.517 -3.591 1.00 32.31 O ATOM 866 CB CYS A 59 8.949 -8.488 -6.041 1.00 13.22 C ATOM 867 SG CYS A 59 10.722 -8.268 -6.394 1.00 42.31 S ATOM 0 H CYS A 59 6.663 -8.961 -5.218 1.00 14.32 H new ATOM 0 HA CYS A 59 8.812 -10.586 -5.599 1.00 1.04 H new ATOM 0 HB2 CYS A 59 8.421 -8.658 -6.979 1.00 13.22 H new ATOM 0 HB3 CYS A 59 8.556 -7.564 -5.617 1.00 13.22 H new TER 872 CYS A 59