USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=12 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 8 TYR OH : rot 15:sc= -0.424 USER MOD Set 1.2: A 11 TYR OH : rot 53:sc= -0.986 USER MOD Single : A 1 GLN : amide:sc= -0.1 X(o=-0.1,f=-0.099) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= 0.9 F(o=-0.45,f=0.9) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0853 F(o=-0.88,f=-0.085) USER MOD Single : A 21 GLN : amide:sc= -0.464 X(o=-0.46,f=-0.26) USER MOD Single : A 23 ASN : amide:sc= -0.173 K(o=-0.17,f=-6.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.252 X(o=-0.25,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 138:sc= 0.0277 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 158:sc= -0.101 (180deg=-0.541) USER MOD Single : A 44 ASN : amide:sc= -0.255 X(o=-0.26,f=-0.46) USER MOD Single : A 46 GLN : amide:sc= -1.26 K(o=-1.3,f=-6.8!) USER MOD Single : A 51 TYR OH : rot 23:sc= -0.546 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 4.960 6.452 1.442 1.00 0.00 N ATOM 2 CA GLN A 1 5.347 5.171 2.021 1.00 0.00 C ATOM 3 C GLN A 1 5.603 4.136 0.930 1.00 0.00 C ATOM 4 O GLN A 1 4.669 3.639 0.300 1.00 0.00 O ATOM 5 CB GLN A 1 4.260 4.668 2.973 1.00 0.00 C ATOM 6 CG GLN A 1 4.764 4.396 4.381 1.00 0.00 C ATOM 7 CD GLN A 1 5.291 5.643 5.064 1.00 0.00 C ATOM 8 OE1 GLN A 1 4.594 6.653 5.160 1.00 0.00 O ATOM 9 NE2 GLN A 1 6.527 5.578 5.543 1.00 0.00 N ATOM 0 H1 GLN A 1 4.791 7.140 2.203 1.00 0.00 H new ATOM 0 H2 GLN A 1 5.722 6.798 0.825 1.00 0.00 H new ATOM 0 H3 GLN A 1 4.090 6.332 0.884 1.00 0.00 H new ATOM 0 HA GLN A 1 6.270 5.318 2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 1 3.459 5.406 3.019 1.00 0.00 H new ATOM 0 HB3 GLN A 1 3.828 3.753 2.567 1.00 0.00 H new ATOM 0 HG2 GLN A 1 3.955 3.974 4.977 1.00 0.00 H new ATOM 0 HG3 GLN A 1 5.555 3.647 4.341 1.00 0.00 H new ATOM 0 HE21 GLN A 1 7.069 4.720 5.441 1.00 0.00 H new ATOM 0 HE22 GLN A 1 6.935 6.386 6.013 1.00 0.00 H new ATOM 18 N ASP A 2 6.874 3.816 0.712 1.00 0.00 N ATOM 19 CA ASP A 2 7.253 2.840 -0.302 1.00 0.00 C ATOM 20 C ASP A 2 6.711 3.239 -1.671 1.00 0.00 C ATOM 21 O ASP A 2 6.187 4.339 -1.846 1.00 0.00 O ATOM 22 CB ASP A 2 6.738 1.451 0.078 1.00 0.00 C ATOM 23 CG ASP A 2 7.804 0.381 -0.057 1.00 0.00 C ATOM 24 OD1 ASP A 2 8.601 0.214 0.889 1.00 0.00 O ATOM 25 OD2 ASP A 2 7.839 -0.291 -1.109 1.00 0.00 O ATOM 0 H ASP A 2 7.659 4.219 1.224 1.00 0.00 H new ATOM 0 HA ASP A 2 8.341 2.814 -0.355 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.375 1.470 1.105 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.889 1.196 -0.556 1.00 0.00 H new ATOM 30 N LYS A 3 6.842 2.339 -2.639 1.00 0.00 N ATOM 31 CA LYS A 3 6.365 2.596 -3.993 1.00 0.00 C ATOM 32 C LYS A 3 6.712 4.015 -4.432 1.00 0.00 C ATOM 33 O LYS A 3 5.936 4.667 -5.132 1.00 0.00 O ATOM 34 CB LYS A 3 4.852 2.382 -4.073 1.00 0.00 C ATOM 35 CG LYS A 3 4.052 3.392 -3.270 1.00 0.00 C ATOM 36 CD LYS A 3 2.601 3.439 -3.720 1.00 0.00 C ATOM 37 CE LYS A 3 1.683 2.761 -2.715 1.00 0.00 C ATOM 38 NZ LYS A 3 1.759 1.277 -2.807 1.00 0.00 N ATOM 0 H LYS A 3 7.275 1.424 -2.511 1.00 0.00 H new ATOM 0 HA LYS A 3 6.861 1.895 -4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.541 2.432 -5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.616 1.379 -3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.098 3.135 -2.212 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.499 4.380 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.294 4.476 -3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.504 2.951 -4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.952 3.077 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.656 3.083 -2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.119 0.852 -2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.478 0.973 -3.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.734 0.967 -2.618 1.00 0.00 H new ATOM 52 N CYS A 4 7.882 4.489 -4.017 1.00 0.00 N ATOM 53 CA CYS A 4 8.333 5.830 -4.367 1.00 0.00 C ATOM 54 C CYS A 4 8.301 6.038 -5.878 1.00 0.00 C ATOM 55 O CYS A 4 8.063 7.146 -6.360 1.00 0.00 O ATOM 56 CB CYS A 4 9.748 6.070 -3.838 1.00 0.00 C ATOM 57 SG CYS A 4 9.818 6.499 -2.069 1.00 0.00 S ATOM 0 H CYS A 4 8.536 3.963 -3.437 1.00 0.00 H new ATOM 0 HA CYS A 4 7.654 6.546 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.345 5.174 -4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.208 6.873 -4.414 1.00 0.00 H new ATOM 62 N LYS A 5 8.541 4.963 -6.622 1.00 0.00 N ATOM 63 CA LYS A 5 8.538 5.025 -8.079 1.00 0.00 C ATOM 64 C LYS A 5 7.150 4.722 -8.634 1.00 0.00 C ATOM 65 O LYS A 5 6.430 3.875 -8.106 1.00 0.00 O ATOM 66 CB LYS A 5 9.555 4.036 -8.654 1.00 0.00 C ATOM 67 CG LYS A 5 10.999 4.455 -8.438 1.00 0.00 C ATOM 68 CD LYS A 5 11.935 3.752 -9.408 1.00 0.00 C ATOM 69 CE LYS A 5 13.115 3.122 -8.685 1.00 0.00 C ATOM 70 NZ LYS A 5 14.242 2.829 -9.614 1.00 0.00 N ATOM 0 H LYS A 5 8.740 4.039 -6.240 1.00 0.00 H new ATOM 0 HA LYS A 5 8.816 6.037 -8.375 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.397 3.059 -8.198 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.374 3.922 -9.723 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.088 5.534 -8.562 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.296 4.227 -7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.387 2.982 -9.951 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.299 4.466 -10.147 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.458 3.793 -7.897 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.794 2.200 -8.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.027 2.400 -9.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.922 2.169 -10.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.565 3.713 -10.057 1.00 0.00 H new ATOM 84 N LYS A 6 6.781 5.419 -9.704 1.00 0.00 N ATOM 85 CA LYS A 6 5.480 5.224 -10.333 1.00 0.00 C ATOM 86 C LYS A 6 5.629 5.015 -11.837 1.00 0.00 C ATOM 87 O LYS A 6 6.418 5.696 -12.493 1.00 0.00 O ATOM 88 CB LYS A 6 4.573 6.426 -10.061 1.00 0.00 C ATOM 89 CG LYS A 6 3.715 6.272 -8.818 1.00 0.00 C ATOM 90 CD LYS A 6 4.141 7.238 -7.724 1.00 0.00 C ATOM 91 CE LYS A 6 2.953 7.698 -6.893 1.00 0.00 C ATOM 92 NZ LYS A 6 3.230 8.982 -6.192 1.00 0.00 N ATOM 0 H LYS A 6 7.365 6.124 -10.154 1.00 0.00 H new ATOM 0 HA LYS A 6 5.027 4.331 -9.903 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.189 7.319 -9.958 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.924 6.583 -10.923 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.670 6.447 -9.072 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.787 5.249 -8.450 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.874 6.756 -7.077 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.630 8.103 -8.171 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.083 7.817 -7.538 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.704 6.931 -6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.396 9.261 -5.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.045 8.862 -5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.443 9.721 -6.892 1.00 0.00 H new ATOM 106 N VAL A 7 4.865 4.071 -12.377 1.00 0.00 N ATOM 107 CA VAL A 7 4.910 3.775 -13.804 1.00 0.00 C ATOM 108 C VAL A 7 4.167 4.835 -14.609 1.00 0.00 C ATOM 109 O VAL A 7 3.088 5.281 -14.220 1.00 0.00 O ATOM 110 CB VAL A 7 4.302 2.393 -14.110 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.855 2.333 -13.647 1.00 0.00 C ATOM 112 CG2 VAL A 7 4.409 2.082 -15.595 1.00 0.00 C ATOM 0 H VAL A 7 4.208 3.498 -11.848 1.00 0.00 H new ATOM 0 HA VAL A 7 5.961 3.774 -14.094 1.00 0.00 H new ATOM 0 HB VAL A 7 4.865 1.637 -13.562 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.442 1.350 -13.871 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.809 2.509 -12.572 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.275 3.097 -14.165 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.975 1.102 -15.794 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.871 2.840 -16.165 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.458 2.081 -15.892 1.00 0.00 H new ATOM 122 N TYR A 8 4.751 5.234 -15.733 1.00 0.00 N ATOM 123 CA TYR A 8 4.145 6.243 -16.593 1.00 0.00 C ATOM 124 C TYR A 8 2.967 5.662 -17.369 1.00 0.00 C ATOM 125 O TYR A 8 3.011 4.518 -17.820 1.00 0.00 O ATOM 126 CB TYR A 8 5.184 6.805 -17.566 1.00 0.00 C ATOM 127 CG TYR A 8 5.112 8.306 -17.729 1.00 0.00 C ATOM 128 CD1 TYR A 8 3.976 8.914 -18.249 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.179 9.117 -17.364 1.00 0.00 C ATOM 130 CE1 TYR A 8 3.905 10.285 -18.401 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.117 10.489 -17.510 1.00 0.00 C ATOM 132 CZ TYR A 8 4.978 11.068 -18.029 1.00 0.00 C ATOM 133 OH TYR A 8 4.913 12.435 -18.178 1.00 0.00 O ATOM 0 H TYR A 8 5.644 4.874 -16.070 1.00 0.00 H new ATOM 0 HA TYR A 8 3.776 7.050 -15.959 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.180 6.533 -17.217 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.048 6.335 -18.540 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.134 8.304 -18.539 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.073 8.667 -16.959 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.015 10.741 -18.809 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.955 11.105 -17.219 1.00 0.00 H new ATOM 0 HH TYR A 8 3.982 12.704 -18.326 1.00 0.00 H new ATOM 143 N GLU A 9 1.915 6.461 -17.520 1.00 0.00 N ATOM 144 CA GLU A 9 0.725 6.026 -18.241 1.00 0.00 C ATOM 145 C GLU A 9 1.103 5.309 -19.534 1.00 0.00 C ATOM 146 O GLU A 9 0.692 4.174 -19.770 1.00 0.00 O ATOM 147 CB GLU A 9 -0.175 7.224 -18.554 1.00 0.00 C ATOM 148 CG GLU A 9 -0.978 7.710 -17.359 1.00 0.00 C ATOM 149 CD GLU A 9 -2.124 8.619 -17.757 1.00 0.00 C ATOM 150 OE1 GLU A 9 -3.096 8.118 -18.361 1.00 0.00 O ATOM 151 OE2 GLU A 9 -2.050 9.831 -17.465 1.00 0.00 O ATOM 0 H GLU A 9 1.863 7.411 -17.153 1.00 0.00 H new ATOM 0 HA GLU A 9 0.181 5.328 -17.605 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.441 8.043 -18.925 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.861 6.953 -19.356 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.372 6.850 -16.817 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.318 8.243 -16.675 1.00 0.00 H new ATOM 158 N ASN A 10 1.889 5.982 -20.369 1.00 0.00 N ATOM 159 CA ASN A 10 2.323 5.411 -21.638 1.00 0.00 C ATOM 160 C ASN A 10 3.350 6.311 -22.318 1.00 0.00 C ATOM 161 O ASN A 10 3.030 7.418 -22.751 1.00 0.00 O ATOM 162 CB ASN A 10 1.122 5.200 -22.563 1.00 0.00 C ATOM 163 CG ASN A 10 0.096 6.311 -22.441 1.00 0.00 C ATOM 164 OD1 ASN A 10 -1.160 5.935 -22.233 1.00 0.00 O flip ATOM 165 ND2 ASN A 10 0.430 7.492 -22.532 1.00 0.00 N flip ATOM 0 H ASN A 10 2.238 6.923 -20.189 1.00 0.00 H new ATOM 0 HA ASN A 10 2.790 4.448 -21.433 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.468 5.140 -23.595 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.650 4.246 -22.329 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.408 7.735 -22.692 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.271 8.228 -22.447 1.00 0.00 H new ATOM 172 N TYR A 11 4.584 5.828 -22.408 1.00 0.00 N ATOM 173 CA TYR A 11 5.659 6.589 -23.032 1.00 0.00 C ATOM 174 C TYR A 11 6.305 5.794 -24.163 1.00 0.00 C ATOM 175 O TYR A 11 6.197 4.569 -24.235 1.00 0.00 O ATOM 176 CB TYR A 11 6.715 6.968 -21.993 1.00 0.00 C ATOM 177 CG TYR A 11 6.716 8.438 -21.639 1.00 0.00 C ATOM 178 CD1 TYR A 11 5.525 9.129 -21.455 1.00 0.00 C ATOM 179 CD2 TYR A 11 7.908 9.136 -21.489 1.00 0.00 C ATOM 180 CE1 TYR A 11 5.521 10.472 -21.132 1.00 0.00 C ATOM 181 CE2 TYR A 11 7.914 10.479 -21.164 1.00 0.00 C ATOM 182 CZ TYR A 11 6.718 11.143 -20.987 1.00 0.00 C ATOM 183 OH TYR A 11 6.719 12.481 -20.665 1.00 0.00 O ATOM 0 H TYR A 11 4.865 4.912 -22.056 1.00 0.00 H new ATOM 0 HA TYR A 11 5.229 7.499 -23.451 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.547 6.385 -21.087 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.700 6.693 -22.371 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.586 8.607 -21.566 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.846 8.620 -21.629 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.586 10.994 -20.994 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.850 11.006 -21.049 1.00 0.00 H new ATOM 0 HH TYR A 11 6.167 12.626 -19.868 1.00 0.00 H new ATOM 193 N PRO A 12 6.993 6.505 -25.068 1.00 0.00 N ATOM 194 CA PRO A 12 7.671 5.887 -26.211 1.00 0.00 C ATOM 195 C PRO A 12 8.884 5.065 -25.790 1.00 0.00 C ATOM 196 O PRO A 12 9.776 5.562 -25.102 1.00 0.00 O ATOM 197 CB PRO A 12 8.106 7.087 -27.056 1.00 0.00 C ATOM 198 CG PRO A 12 8.218 8.213 -26.087 1.00 0.00 C ATOM 199 CD PRO A 12 7.163 7.968 -25.044 1.00 0.00 C ATOM 0 HA PRO A 12 7.023 5.188 -26.740 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.057 6.897 -27.553 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.377 7.307 -27.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.211 8.244 -25.638 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.062 9.171 -26.582 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.479 8.320 -24.062 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.234 8.485 -25.283 1.00 0.00 H new ATOM 207 N VAL A 13 8.912 3.803 -26.209 1.00 0.00 N ATOM 208 CA VAL A 13 10.017 2.912 -25.876 1.00 0.00 C ATOM 209 C VAL A 13 11.306 3.356 -26.559 1.00 0.00 C ATOM 210 O VAL A 13 12.404 3.069 -26.083 1.00 0.00 O ATOM 211 CB VAL A 13 9.708 1.459 -26.282 1.00 0.00 C ATOM 212 CG1 VAL A 13 10.923 0.572 -26.059 1.00 0.00 C ATOM 213 CG2 VAL A 13 8.506 0.935 -25.511 1.00 0.00 C ATOM 0 H VAL A 13 8.182 3.375 -26.779 1.00 0.00 H new ATOM 0 HA VAL A 13 10.147 2.959 -24.795 1.00 0.00 H new ATOM 0 HB VAL A 13 9.465 1.441 -27.345 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.685 -0.451 -26.351 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.755 0.937 -26.660 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.200 0.593 -25.005 1.00 0.00 H new ATOM 0 HG21 VAL A 13 8.302 -0.093 -25.810 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.717 0.967 -24.442 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.636 1.555 -25.727 1.00 0.00 H new ATOM 223 N SER A 14 11.164 4.058 -27.679 1.00 0.00 N ATOM 224 CA SER A 14 12.318 4.540 -28.430 1.00 0.00 C ATOM 225 C SER A 14 13.097 5.575 -27.625 1.00 0.00 C ATOM 226 O SER A 14 14.328 5.568 -27.608 1.00 0.00 O ATOM 227 CB SER A 14 11.869 5.145 -29.762 1.00 0.00 C ATOM 228 OG SER A 14 11.664 4.137 -30.737 1.00 0.00 O ATOM 0 H SER A 14 10.262 4.306 -28.086 1.00 0.00 H new ATOM 0 HA SER A 14 12.973 3.691 -28.627 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.947 5.708 -29.617 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.621 5.850 -30.116 1.00 0.00 H new ATOM 0 HG SER A 14 11.376 4.549 -31.578 1.00 0.00 H new ATOM 234 N LYS A 15 12.371 6.466 -26.958 1.00 0.00 N ATOM 235 CA LYS A 15 12.991 7.508 -26.149 1.00 0.00 C ATOM 236 C LYS A 15 13.555 6.929 -24.855 1.00 0.00 C ATOM 237 O LYS A 15 14.563 7.409 -24.335 1.00 0.00 O ATOM 238 CB LYS A 15 11.974 8.606 -25.828 1.00 0.00 C ATOM 239 CG LYS A 15 11.411 9.292 -27.060 1.00 0.00 C ATOM 240 CD LYS A 15 10.687 10.579 -26.700 1.00 0.00 C ATOM 241 CE LYS A 15 10.641 11.541 -27.878 1.00 0.00 C ATOM 242 NZ LYS A 15 10.201 12.902 -27.465 1.00 0.00 N ATOM 0 H LYS A 15 11.351 6.487 -26.962 1.00 0.00 H new ATOM 0 HA LYS A 15 13.812 7.938 -26.722 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.153 8.173 -25.256 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.447 9.353 -25.191 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.220 9.511 -27.757 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.724 8.618 -27.571 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.672 10.349 -26.377 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.188 11.057 -25.858 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.628 11.602 -28.336 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.961 11.154 -28.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.183 13.528 -28.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.249 12.848 -27.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.864 13.282 -26.760 1.00 0.00 H new ATOM 256 N CYS A 16 12.900 5.894 -24.340 1.00 0.00 N ATOM 257 CA CYS A 16 13.336 5.248 -23.108 1.00 0.00 C ATOM 258 C CYS A 16 14.783 4.779 -23.222 1.00 0.00 C ATOM 259 O CYS A 16 15.482 4.641 -22.219 1.00 0.00 O ATOM 260 CB CYS A 16 12.427 4.062 -22.780 1.00 0.00 C ATOM 261 SG CYS A 16 11.748 4.090 -21.090 1.00 0.00 S ATOM 0 H CYS A 16 12.064 5.484 -24.757 1.00 0.00 H new ATOM 0 HA CYS A 16 13.273 5.979 -22.302 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.601 4.043 -23.491 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.989 3.138 -22.919 1.00 0.00 H new ATOM 266 N GLN A 17 15.225 4.536 -24.452 1.00 0.00 N ATOM 267 CA GLN A 17 16.589 4.082 -24.698 1.00 0.00 C ATOM 268 C GLN A 17 17.601 5.048 -24.092 1.00 0.00 C ATOM 269 O GLN A 17 18.738 4.672 -23.802 1.00 0.00 O ATOM 270 CB GLN A 17 16.838 3.939 -26.200 1.00 0.00 C ATOM 271 CG GLN A 17 16.477 2.568 -26.749 1.00 0.00 C ATOM 272 CD GLN A 17 17.369 2.146 -27.899 1.00 0.00 C ATOM 273 OE1 GLN A 17 18.548 1.846 -27.708 1.00 0.00 O ATOM 274 NE2 GLN A 17 16.811 2.120 -29.104 1.00 0.00 N ATOM 0 H GLN A 17 14.659 4.646 -25.293 1.00 0.00 H new ATOM 0 HA GLN A 17 16.713 3.109 -24.223 1.00 0.00 H new ATOM 0 HB2 GLN A 17 16.260 4.697 -26.729 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.890 4.138 -26.406 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.548 1.831 -25.950 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.440 2.576 -27.083 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.830 2.376 -29.218 1.00 0.00 H new ATOM 0 HE22 GLN A 17 17.363 1.844 -29.916 1.00 0.00 H new ATOM 283 N LEU A 18 17.183 6.295 -23.904 1.00 0.00 N ATOM 284 CA LEU A 18 18.054 7.316 -23.332 1.00 0.00 C ATOM 285 C LEU A 18 17.609 7.684 -21.921 1.00 0.00 C ATOM 286 O LEU A 18 16.523 8.228 -21.724 1.00 0.00 O ATOM 287 CB LEU A 18 18.060 8.563 -24.218 1.00 0.00 C ATOM 288 CG LEU A 18 18.382 8.335 -25.696 1.00 0.00 C ATOM 289 CD1 LEU A 18 18.269 9.637 -26.474 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.772 7.737 -25.853 1.00 0.00 C ATOM 0 H LEU A 18 16.246 6.623 -24.139 1.00 0.00 H new ATOM 0 HA LEU A 18 19.064 6.909 -23.280 1.00 0.00 H new ATOM 0 HB2 LEU A 18 17.081 9.038 -24.149 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.786 9.268 -23.813 1.00 0.00 H new ATOM 0 HG LEU A 18 17.657 7.629 -26.101 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.502 9.455 -27.523 1.00 0.00 H new ATOM 0 HD12 LEU A 18 17.254 10.025 -26.389 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.971 10.366 -26.068 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.984 7.582 -26.911 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.511 8.418 -25.431 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.818 6.782 -25.330 1.00 0.00 H new ATOM 302 N ALA A 19 18.456 7.385 -20.942 1.00 0.00 N ATOM 303 CA ALA A 19 18.151 7.688 -19.549 1.00 0.00 C ATOM 304 C ALA A 19 17.928 9.183 -19.348 1.00 0.00 C ATOM 305 O ALA A 19 17.122 9.593 -18.514 1.00 0.00 O ATOM 306 CB ALA A 19 19.271 7.193 -18.644 1.00 0.00 C ATOM 0 H ALA A 19 19.359 6.933 -21.088 1.00 0.00 H new ATOM 0 HA ALA A 19 17.229 7.171 -19.284 1.00 0.00 H new ATOM 0 HB1 ALA A 19 19.030 7.426 -17.607 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.381 6.115 -18.758 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.205 7.684 -18.919 1.00 0.00 H new ATOM 312 N ASN A 20 18.648 9.992 -20.118 1.00 0.00 N ATOM 313 CA ASN A 20 18.529 11.443 -20.023 1.00 0.00 C ATOM 314 C ASN A 20 17.147 11.906 -20.473 1.00 0.00 C ATOM 315 O ASN A 20 16.706 13.001 -20.127 1.00 0.00 O ATOM 316 CB ASN A 20 19.607 12.120 -20.872 1.00 0.00 C ATOM 317 CG ASN A 20 20.924 11.368 -20.841 1.00 0.00 C ATOM 318 OD1 ASN A 20 21.106 10.457 -21.789 1.00 0.00 O flip ATOM 319 ND2 ASN A 20 21.767 11.605 -19.976 1.00 0.00 N flip ATOM 0 H ASN A 20 19.320 9.668 -20.814 1.00 0.00 H new ATOM 0 HA ASN A 20 18.666 11.726 -18.979 1.00 0.00 H new ATOM 0 HB2 ASN A 20 19.259 12.196 -21.902 1.00 0.00 H new ATOM 0 HB3 ASN A 20 19.764 13.137 -20.512 1.00 0.00 H new ATOM 0 HD21 ASN A 20 21.584 12.314 -19.266 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.649 11.092 -19.969 1.00 0.00 H new ATOM 326 N GLN A 21 16.469 11.063 -21.246 1.00 0.00 N ATOM 327 CA GLN A 21 15.137 11.386 -21.744 1.00 0.00 C ATOM 328 C GLN A 21 14.073 11.066 -20.699 1.00 0.00 C ATOM 329 O GLN A 21 13.309 11.939 -20.288 1.00 0.00 O ATOM 330 CB GLN A 21 14.850 10.615 -23.033 1.00 0.00 C ATOM 331 CG GLN A 21 15.221 11.380 -24.294 1.00 0.00 C ATOM 332 CD GLN A 21 14.047 12.139 -24.882 1.00 0.00 C ATOM 333 OE1 GLN A 21 13.609 11.859 -25.998 1.00 0.00 O ATOM 334 NE2 GLN A 21 13.531 13.105 -24.132 1.00 0.00 N ATOM 0 H GLN A 21 16.820 10.152 -21.541 1.00 0.00 H new ATOM 0 HA GLN A 21 15.105 12.455 -21.954 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.400 9.674 -23.014 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.790 10.364 -23.068 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.025 12.080 -24.066 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.607 10.683 -25.037 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.926 13.303 -23.213 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.740 13.649 -24.475 1.00 0.00 H new ATOM 343 N CYS A 22 14.029 9.808 -20.273 1.00 0.00 N ATOM 344 CA CYS A 22 13.059 9.371 -19.277 1.00 0.00 C ATOM 345 C CYS A 22 13.097 10.273 -18.047 1.00 0.00 C ATOM 346 O CYS A 22 12.058 10.696 -17.542 1.00 0.00 O ATOM 347 CB CYS A 22 13.333 7.922 -18.868 1.00 0.00 C ATOM 348 SG CYS A 22 11.850 7.003 -18.345 1.00 0.00 S ATOM 0 H CYS A 22 14.655 9.073 -20.603 1.00 0.00 H new ATOM 0 HA CYS A 22 12.066 9.435 -19.722 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.794 7.400 -19.707 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.057 7.917 -18.053 1.00 0.00 H new ATOM 353 N ASN A 23 14.304 10.565 -17.571 1.00 0.00 N ATOM 354 CA ASN A 23 14.478 11.417 -16.401 1.00 0.00 C ATOM 355 C ASN A 23 14.020 12.843 -16.693 1.00 0.00 C ATOM 356 O ASN A 23 13.152 13.380 -16.005 1.00 0.00 O ATOM 357 CB ASN A 23 15.944 11.421 -15.961 1.00 0.00 C ATOM 358 CG ASN A 23 16.121 11.932 -14.544 1.00 0.00 C ATOM 359 OD1 ASN A 23 15.990 11.177 -13.580 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.419 13.219 -14.412 1.00 0.00 N ATOM 0 H ASN A 23 15.175 10.224 -17.978 1.00 0.00 H new ATOM 0 HA ASN A 23 13.864 11.015 -15.595 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.345 10.410 -16.032 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.524 12.042 -16.644 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.549 13.620 -13.483 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.518 13.807 -15.240 1.00 0.00 H new ATOM 367 N TYR A 24 14.608 13.449 -17.718 1.00 0.00 N ATOM 368 CA TYR A 24 14.261 14.813 -18.101 1.00 0.00 C ATOM 369 C TYR A 24 12.753 14.964 -18.272 1.00 0.00 C ATOM 370 O TYR A 24 12.153 15.918 -17.776 1.00 0.00 O ATOM 371 CB TYR A 24 14.974 15.198 -19.398 1.00 0.00 C ATOM 372 CG TYR A 24 14.726 16.627 -19.824 1.00 0.00 C ATOM 373 CD1 TYR A 24 15.171 17.691 -19.049 1.00 0.00 C ATOM 374 CD2 TYR A 24 14.048 16.913 -21.003 1.00 0.00 C ATOM 375 CE1 TYR A 24 14.945 18.998 -19.434 1.00 0.00 C ATOM 376 CE2 TYR A 24 13.820 18.218 -21.397 1.00 0.00 C ATOM 377 CZ TYR A 24 14.270 19.257 -20.609 1.00 0.00 C ATOM 378 OH TYR A 24 14.045 20.558 -20.997 1.00 0.00 O ATOM 0 H TYR A 24 15.327 13.018 -18.299 1.00 0.00 H new ATOM 0 HA TYR A 24 14.586 15.481 -17.304 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.046 15.046 -19.272 1.00 0.00 H new ATOM 0 HB3 TYR A 24 14.648 14.529 -20.194 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.703 17.493 -18.130 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.693 16.102 -21.622 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.295 19.813 -18.818 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.292 18.423 -22.317 1.00 0.00 H new ATOM 0 HH TYR A 24 13.558 20.566 -21.847 1.00 0.00 H new ATOM 388 N ASP A 25 12.146 14.016 -18.977 1.00 0.00 N ATOM 389 CA ASP A 25 10.708 14.041 -19.214 1.00 0.00 C ATOM 390 C ASP A 25 9.939 13.824 -17.914 1.00 0.00 C ATOM 391 O ASP A 25 9.033 14.589 -17.582 1.00 0.00 O ATOM 392 CB ASP A 25 10.319 12.971 -20.235 1.00 0.00 C ATOM 393 CG ASP A 25 9.271 13.459 -21.216 1.00 0.00 C ATOM 394 OD1 ASP A 25 8.514 14.388 -20.862 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.209 12.915 -22.338 1.00 0.00 O ATOM 0 H ASP A 25 12.628 13.220 -19.395 1.00 0.00 H new ATOM 0 HA ASP A 25 10.447 15.022 -19.610 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.207 12.657 -20.783 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.941 12.093 -19.711 1.00 0.00 H new ATOM 400 N CYS A 26 10.306 12.777 -17.184 1.00 0.00 N ATOM 401 CA CYS A 26 9.650 12.458 -15.921 1.00 0.00 C ATOM 402 C CYS A 26 9.683 13.654 -14.974 1.00 0.00 C ATOM 403 O CYS A 26 8.679 13.991 -14.347 1.00 0.00 O ATOM 404 CB CYS A 26 10.325 11.253 -15.262 1.00 0.00 C ATOM 405 SG CYS A 26 9.774 10.933 -13.556 1.00 0.00 S ATOM 0 H CYS A 26 11.054 12.135 -17.445 1.00 0.00 H new ATOM 0 HA CYS A 26 8.609 12.213 -16.132 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.133 10.367 -15.867 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.404 11.410 -15.261 1.00 0.00 H new ATOM 410 N LYS A 27 10.844 14.292 -14.875 1.00 0.00 N ATOM 411 CA LYS A 27 11.010 15.452 -14.007 1.00 0.00 C ATOM 412 C LYS A 27 10.422 16.703 -14.652 1.00 0.00 C ATOM 413 O LYS A 27 10.438 17.784 -14.062 1.00 0.00 O ATOM 414 CB LYS A 27 12.491 15.673 -13.694 1.00 0.00 C ATOM 415 CG LYS A 27 12.732 16.574 -12.495 1.00 0.00 C ATOM 416 CD LYS A 27 13.802 17.613 -12.783 1.00 0.00 C ATOM 417 CE LYS A 27 13.191 18.934 -13.224 1.00 0.00 C ATOM 418 NZ LYS A 27 14.231 19.915 -13.641 1.00 0.00 N ATOM 0 H LYS A 27 11.685 14.025 -15.386 1.00 0.00 H new ATOM 0 HA LYS A 27 10.474 15.259 -13.078 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.963 14.707 -13.513 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.977 16.107 -14.568 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.803 17.074 -12.222 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.032 15.969 -11.639 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.407 17.771 -11.890 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.471 17.243 -13.560 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.505 18.758 -14.053 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.603 19.353 -12.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.774 20.802 -13.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.871 20.103 -12.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.775 19.526 -14.437 1.00 0.00 H new ATOM 432 N LEU A 28 9.904 16.549 -15.866 1.00 0.00 N ATOM 433 CA LEU A 28 9.310 17.667 -16.591 1.00 0.00 C ATOM 434 C LEU A 28 7.788 17.627 -16.501 1.00 0.00 C ATOM 435 O LEU A 28 7.152 18.613 -16.125 1.00 0.00 O ATOM 436 CB LEU A 28 9.746 17.639 -18.057 1.00 0.00 C ATOM 437 CG LEU A 28 9.136 18.712 -18.959 1.00 0.00 C ATOM 438 CD1 LEU A 28 9.839 20.045 -18.755 1.00 0.00 C ATOM 439 CD2 LEU A 28 9.209 18.287 -20.418 1.00 0.00 C ATOM 0 H LEU A 28 9.883 15.662 -16.369 1.00 0.00 H new ATOM 0 HA LEU A 28 9.659 18.592 -16.132 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.831 17.735 -18.094 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.498 16.661 -18.470 1.00 0.00 H new ATOM 0 HG LEU A 28 8.087 18.833 -18.688 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.391 20.796 -19.406 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.734 20.356 -17.716 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.896 19.940 -18.997 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.770 19.063 -21.045 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.251 18.137 -20.702 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.658 17.356 -20.554 1.00 0.00 H new ATOM 451 N ASP A 29 7.210 16.482 -16.845 1.00 0.00 N ATOM 452 CA ASP A 29 5.762 16.312 -16.800 1.00 0.00 C ATOM 453 C ASP A 29 5.308 15.886 -15.407 1.00 0.00 C ATOM 454 O ASP A 29 4.373 16.457 -14.845 1.00 0.00 O ATOM 455 CB ASP A 29 5.316 15.277 -17.833 1.00 0.00 C ATOM 456 CG ASP A 29 4.852 15.914 -19.128 1.00 0.00 C ATOM 457 OD1 ASP A 29 3.925 16.750 -19.078 1.00 0.00 O ATOM 458 OD2 ASP A 29 5.414 15.577 -20.191 1.00 0.00 O ATOM 0 H ASP A 29 7.722 15.657 -17.158 1.00 0.00 H new ATOM 0 HA ASP A 29 5.301 17.271 -17.036 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.142 14.597 -18.042 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.507 14.677 -17.416 1.00 0.00 H new ATOM 463 N LYS A 30 5.976 14.879 -14.854 1.00 0.00 N ATOM 464 CA LYS A 30 5.643 14.376 -13.527 1.00 0.00 C ATOM 465 C LYS A 30 6.365 15.174 -12.446 1.00 0.00 C ATOM 466 O LYS A 30 6.002 15.115 -11.270 1.00 0.00 O ATOM 467 CB LYS A 30 6.010 12.895 -13.414 1.00 0.00 C ATOM 468 CG LYS A 30 5.521 12.056 -14.582 1.00 0.00 C ATOM 469 CD LYS A 30 4.583 10.953 -14.122 1.00 0.00 C ATOM 470 CE LYS A 30 3.575 10.592 -15.202 1.00 0.00 C ATOM 471 NZ LYS A 30 2.269 10.169 -14.624 1.00 0.00 N ATOM 0 H LYS A 30 6.752 14.395 -15.305 1.00 0.00 H new ATOM 0 HA LYS A 30 4.569 14.490 -13.381 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.094 12.803 -13.340 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.592 12.495 -12.490 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.008 12.695 -15.301 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.375 11.617 -15.098 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.162 10.070 -13.854 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.056 11.273 -13.223 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.421 11.450 -15.857 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.976 9.788 -15.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.610 9.932 -15.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.411 9.335 -14.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.873 10.945 -14.056 1.00 0.00 H new ATOM 485 N HIS A 31 7.387 15.921 -12.850 1.00 0.00 N ATOM 486 CA HIS A 31 8.158 16.732 -11.915 1.00 0.00 C ATOM 487 C HIS A 31 8.742 15.870 -10.800 1.00 0.00 C ATOM 488 O HIS A 31 9.009 16.356 -9.702 1.00 0.00 O ATOM 489 CB HIS A 31 7.280 17.833 -11.318 1.00 0.00 C ATOM 490 CG HIS A 31 6.575 18.661 -12.348 1.00 0.00 C ATOM 491 ND1 HIS A 31 7.106 19.820 -12.874 1.00 0.00 N ATOM 492 CD2 HIS A 31 5.375 18.491 -12.950 1.00 0.00 C ATOM 493 CE1 HIS A 31 6.262 20.328 -13.754 1.00 0.00 C ATOM 494 NE2 HIS A 31 5.203 19.541 -13.819 1.00 0.00 N ATOM 0 H HIS A 31 7.701 15.982 -13.819 1.00 0.00 H new ATOM 0 HA HIS A 31 8.981 17.191 -12.464 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.539 17.379 -10.660 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.898 18.485 -10.701 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.682 17.681 -12.779 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.412 21.233 -14.324 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.390 19.689 -14.417 1.00 0.00 H new ATOM 502 N ALA A 32 8.936 14.587 -11.091 1.00 0.00 N ATOM 503 CA ALA A 32 9.489 13.658 -10.113 1.00 0.00 C ATOM 504 C ALA A 32 10.994 13.851 -9.962 1.00 0.00 C ATOM 505 O ALA A 32 11.662 14.335 -10.876 1.00 0.00 O ATOM 506 CB ALA A 32 9.176 12.224 -10.514 1.00 0.00 C ATOM 0 H ALA A 32 8.719 14.168 -11.995 1.00 0.00 H new ATOM 0 HA ALA A 32 9.025 13.864 -9.149 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.594 11.540 -9.776 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.096 12.088 -10.564 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.613 12.016 -11.490 1.00 0.00 H new ATOM 512 N ARG A 33 11.521 13.470 -8.804 1.00 0.00 N ATOM 513 CA ARG A 33 12.947 13.603 -8.533 1.00 0.00 C ATOM 514 C ARG A 33 13.775 13.038 -9.684 1.00 0.00 C ATOM 515 O ARG A 33 14.649 13.715 -10.224 1.00 0.00 O ATOM 516 CB ARG A 33 13.310 12.887 -7.230 1.00 0.00 C ATOM 517 CG ARG A 33 13.169 13.761 -5.995 1.00 0.00 C ATOM 518 CD ARG A 33 14.422 13.717 -5.135 1.00 0.00 C ATOM 519 NE ARG A 33 15.526 14.459 -5.739 1.00 0.00 N ATOM 520 CZ ARG A 33 16.565 14.919 -5.051 1.00 0.00 C ATOM 521 NH1 ARG A 33 16.642 14.714 -3.743 1.00 0.00 N ATOM 522 NH2 ARG A 33 17.530 15.585 -5.672 1.00 0.00 N ATOM 0 H ARG A 33 10.982 13.067 -8.038 1.00 0.00 H new ATOM 0 HA ARG A 33 13.174 14.664 -8.432 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.673 12.009 -7.118 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.337 12.529 -7.296 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.969 14.789 -6.297 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.312 13.429 -5.409 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.201 14.132 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.722 12.680 -4.984 1.00 0.00 H new ATOM 0 HE ARG A 33 15.497 14.633 -6.744 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.902 14.202 -3.263 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.441 15.068 -3.217 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.474 15.744 -6.678 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.328 15.938 -5.143 1.00 0.00 H new ATOM 536 N SER A 34 13.492 11.793 -10.053 1.00 0.00 N ATOM 537 CA SER A 34 14.213 11.135 -11.137 1.00 0.00 C ATOM 538 C SER A 34 13.276 10.248 -11.952 1.00 0.00 C ATOM 539 O SER A 34 12.066 10.235 -11.731 1.00 0.00 O ATOM 540 CB SER A 34 15.366 10.299 -10.578 1.00 0.00 C ATOM 541 OG SER A 34 15.373 10.324 -9.161 1.00 0.00 O ATOM 0 H SER A 34 12.769 11.220 -9.618 1.00 0.00 H new ATOM 0 HA SER A 34 14.617 11.907 -11.792 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.276 9.270 -10.926 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.314 10.682 -10.956 1.00 0.00 H new ATOM 0 HG SER A 34 16.118 9.781 -8.828 1.00 0.00 H new ATOM 547 N GLY A 35 13.846 9.508 -12.899 1.00 0.00 N ATOM 548 CA GLY A 35 13.049 8.629 -13.733 1.00 0.00 C ATOM 549 C GLY A 35 13.896 7.634 -14.502 1.00 0.00 C ATOM 550 O GLY A 35 14.783 8.022 -15.262 1.00 0.00 O ATOM 0 H GLY A 35 14.845 9.502 -13.103 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.336 8.089 -13.109 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.469 9.227 -14.436 1.00 0.00 H new ATOM 554 N GLU A 36 13.624 6.348 -14.303 1.00 0.00 N ATOM 555 CA GLU A 36 14.370 5.296 -14.982 1.00 0.00 C ATOM 556 C GLU A 36 13.456 4.483 -15.894 1.00 0.00 C ATOM 557 O GLU A 36 12.236 4.645 -15.874 1.00 0.00 O ATOM 558 CB GLU A 36 15.040 4.375 -13.961 1.00 0.00 C ATOM 559 CG GLU A 36 16.436 4.823 -13.560 1.00 0.00 C ATOM 560 CD GLU A 36 16.425 5.778 -12.381 1.00 0.00 C ATOM 561 OE1 GLU A 36 16.467 5.297 -11.229 1.00 0.00 O ATOM 562 OE2 GLU A 36 16.375 7.004 -12.611 1.00 0.00 O ATOM 0 H GLU A 36 12.893 6.010 -13.677 1.00 0.00 H new ATOM 0 HA GLU A 36 15.139 5.768 -15.594 1.00 0.00 H new ATOM 0 HB2 GLU A 36 14.415 4.320 -13.069 1.00 0.00 H new ATOM 0 HB3 GLU A 36 15.096 3.368 -14.374 1.00 0.00 H new ATOM 0 HG2 GLU A 36 17.036 3.949 -13.309 1.00 0.00 H new ATOM 0 HG3 GLU A 36 16.917 5.307 -14.410 1.00 0.00 H new ATOM 569 N CYS A 37 14.056 3.607 -16.694 1.00 0.00 N ATOM 570 CA CYS A 37 13.298 2.768 -17.615 1.00 0.00 C ATOM 571 C CYS A 37 13.336 1.307 -17.176 1.00 0.00 C ATOM 572 O CYS A 37 14.362 0.814 -16.707 1.00 0.00 O ATOM 573 CB CYS A 37 13.855 2.900 -19.034 1.00 0.00 C ATOM 574 SG CYS A 37 13.438 4.473 -19.853 1.00 0.00 S ATOM 0 H CYS A 37 15.065 3.460 -16.723 1.00 0.00 H new ATOM 0 HA CYS A 37 12.262 3.105 -17.606 1.00 0.00 H new ATOM 0 HB2 CYS A 37 14.940 2.798 -18.998 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.477 2.076 -19.639 1.00 0.00 H new ATOM 579 N PHE A 38 12.209 0.620 -17.331 1.00 0.00 N ATOM 580 CA PHE A 38 12.112 -0.785 -16.950 1.00 0.00 C ATOM 581 C PHE A 38 11.901 -1.667 -18.177 1.00 0.00 C ATOM 582 O PHE A 38 11.471 -1.195 -19.229 1.00 0.00 O ATOM 583 CB PHE A 38 10.964 -0.988 -15.959 1.00 0.00 C ATOM 584 CG PHE A 38 11.377 -0.832 -14.523 1.00 0.00 C ATOM 585 CD1 PHE A 38 12.153 0.245 -14.125 1.00 0.00 C ATOM 586 CD2 PHE A 38 10.991 -1.762 -13.572 1.00 0.00 C ATOM 587 CE1 PHE A 38 12.535 0.392 -12.805 1.00 0.00 C ATOM 588 CE2 PHE A 38 11.369 -1.620 -12.251 1.00 0.00 C ATOM 589 CZ PHE A 38 12.143 -0.542 -11.867 1.00 0.00 C ATOM 0 H PHE A 38 11.351 1.013 -17.717 1.00 0.00 H new ATOM 0 HA PHE A 38 13.049 -1.073 -16.474 1.00 0.00 H new ATOM 0 HB2 PHE A 38 10.172 -0.272 -16.181 1.00 0.00 H new ATOM 0 HB3 PHE A 38 10.543 -1.983 -16.102 1.00 0.00 H new ATOM 0 HD1 PHE A 38 12.463 0.978 -14.855 1.00 0.00 H new ATOM 0 HD2 PHE A 38 10.388 -2.608 -13.867 1.00 0.00 H new ATOM 0 HE1 PHE A 38 13.139 1.236 -12.508 1.00 0.00 H new ATOM 0 HE2 PHE A 38 11.060 -2.351 -11.519 1.00 0.00 H new ATOM 0 HZ PHE A 38 12.441 -0.430 -10.835 1.00 0.00 H new ATOM 599 N TYR A 39 12.209 -2.952 -18.034 1.00 0.00 N ATOM 600 CA TYR A 39 12.057 -3.901 -19.130 1.00 0.00 C ATOM 601 C TYR A 39 10.819 -4.770 -18.930 1.00 0.00 C ATOM 602 O TYR A 39 10.877 -5.815 -18.283 1.00 0.00 O ATOM 603 CB TYR A 39 13.300 -4.784 -19.244 1.00 0.00 C ATOM 604 CG TYR A 39 14.093 -4.553 -20.511 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.464 -4.513 -21.750 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.470 -4.375 -20.470 1.00 0.00 C ATOM 607 CE1 TYR A 39 14.184 -4.304 -22.910 1.00 0.00 C ATOM 608 CE2 TYR A 39 16.198 -4.163 -21.624 1.00 0.00 C ATOM 609 CZ TYR A 39 15.551 -4.129 -22.842 1.00 0.00 C ATOM 610 OH TYR A 39 16.271 -3.919 -23.995 1.00 0.00 O ATOM 0 H TYR A 39 12.565 -3.360 -17.170 1.00 0.00 H new ATOM 0 HA TYR A 39 11.936 -3.334 -20.053 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.944 -4.602 -18.384 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.997 -5.830 -19.200 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.394 -4.648 -21.807 1.00 0.00 H new ATOM 0 HD2 TYR A 39 15.980 -4.403 -19.519 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.680 -4.278 -23.865 1.00 0.00 H new ATOM 0 HE2 TYR A 39 17.268 -4.025 -21.573 1.00 0.00 H new ATOM 0 HH TYR A 39 17.220 -3.814 -23.774 1.00 0.00 H new ATOM 620 N LYS A 40 9.698 -4.330 -19.493 1.00 0.00 N ATOM 621 CA LYS A 40 8.445 -5.066 -19.380 1.00 0.00 C ATOM 622 C LYS A 40 8.238 -5.977 -20.586 1.00 0.00 C ATOM 623 O LYS A 40 9.017 -5.946 -21.538 1.00 0.00 O ATOM 624 CB LYS A 40 7.269 -4.095 -19.254 1.00 0.00 C ATOM 625 CG LYS A 40 6.377 -4.371 -18.056 1.00 0.00 C ATOM 626 CD LYS A 40 5.039 -4.954 -18.479 1.00 0.00 C ATOM 627 CE LYS A 40 3.955 -4.661 -17.453 1.00 0.00 C ATOM 628 NZ LYS A 40 2.605 -4.589 -18.078 1.00 0.00 N ATOM 0 H LYS A 40 9.632 -3.467 -20.032 1.00 0.00 H new ATOM 0 HA LYS A 40 8.496 -5.684 -18.484 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.655 -3.078 -19.182 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.669 -4.145 -20.162 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.879 -5.063 -17.379 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.213 -3.446 -17.503 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.749 -4.540 -19.445 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.136 -6.032 -18.610 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.960 -5.437 -16.688 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.174 -3.718 -16.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.916 -5.079 -17.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.325 -3.593 -18.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.630 -5.045 -19.012 1.00 0.00 H new ATOM 642 N GLU A 41 7.184 -6.785 -20.538 1.00 0.00 N ATOM 643 CA GLU A 41 6.876 -7.704 -21.628 1.00 0.00 C ATOM 644 C GLU A 41 8.113 -8.501 -22.033 1.00 0.00 C ATOM 645 O GLU A 41 9.098 -8.558 -21.297 1.00 0.00 O ATOM 646 CB GLU A 41 6.334 -6.935 -22.835 1.00 0.00 C ATOM 647 CG GLU A 41 5.240 -5.942 -22.482 1.00 0.00 C ATOM 648 CD GLU A 41 4.013 -6.610 -21.892 1.00 0.00 C ATOM 649 OE1 GLU A 41 3.563 -7.628 -22.458 1.00 0.00 O ATOM 650 OE2 GLU A 41 3.504 -6.116 -20.864 1.00 0.00 O ATOM 0 H GLU A 41 6.529 -6.822 -19.757 1.00 0.00 H new ATOM 0 HA GLU A 41 6.114 -8.401 -21.278 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.155 -6.403 -23.315 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.946 -7.646 -23.564 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.631 -5.215 -21.770 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.953 -5.390 -23.377 1.00 0.00 H new ATOM 657 N LYS A 42 8.054 -9.117 -23.209 1.00 0.00 N ATOM 658 CA LYS A 42 9.167 -9.911 -23.715 1.00 0.00 C ATOM 659 C LYS A 42 10.248 -9.014 -24.310 1.00 0.00 C ATOM 660 O LYS A 42 11.435 -9.192 -24.037 1.00 0.00 O ATOM 661 CB LYS A 42 8.675 -10.904 -24.769 1.00 0.00 C ATOM 662 CG LYS A 42 8.763 -12.354 -24.327 1.00 0.00 C ATOM 663 CD LYS A 42 10.207 -12.810 -24.195 1.00 0.00 C ATOM 664 CE LYS A 42 10.308 -14.325 -24.112 1.00 0.00 C ATOM 665 NZ LYS A 42 9.832 -14.982 -25.361 1.00 0.00 N ATOM 0 H LYS A 42 7.246 -9.081 -23.830 1.00 0.00 H new ATOM 0 HA LYS A 42 9.597 -10.463 -22.879 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.640 -10.672 -25.020 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.260 -10.774 -25.679 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.253 -12.476 -23.371 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.245 -12.987 -25.047 1.00 0.00 H new ATOM 0 HD2 LYS A 42 10.782 -12.452 -25.049 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.650 -12.365 -23.304 1.00 0.00 H new ATOM 0 HE2 LYS A 42 11.343 -14.610 -23.923 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.720 -14.682 -23.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 10.243 -15.935 -25.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.795 -15.053 -25.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.126 -14.418 -26.184 1.00 0.00 H new ATOM 679 N ARG A 43 9.829 -8.051 -25.124 1.00 0.00 N ATOM 680 CA ARG A 43 10.762 -7.127 -25.758 1.00 0.00 C ATOM 681 C ARG A 43 10.387 -5.680 -25.451 1.00 0.00 C ATOM 682 O ARG A 43 11.256 -4.820 -25.312 1.00 0.00 O ATOM 683 CB ARG A 43 10.784 -7.349 -27.271 1.00 0.00 C ATOM 684 CG ARG A 43 11.219 -8.748 -27.675 1.00 0.00 C ATOM 685 CD ARG A 43 12.731 -8.848 -27.799 1.00 0.00 C ATOM 686 NE ARG A 43 13.193 -10.233 -27.769 1.00 0.00 N ATOM 687 CZ ARG A 43 14.434 -10.600 -28.067 1.00 0.00 C ATOM 688 NH1 ARG A 43 15.333 -9.690 -28.416 1.00 0.00 N ATOM 689 NH2 ARG A 43 14.779 -11.881 -28.016 1.00 0.00 N ATOM 0 H ARG A 43 8.850 -7.890 -25.360 1.00 0.00 H new ATOM 0 HA ARG A 43 11.756 -7.320 -25.355 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.789 -7.157 -27.672 1.00 0.00 H new ATOM 0 HB3 ARG A 43 11.457 -6.623 -27.727 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.865 -9.467 -26.937 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.757 -9.013 -28.626 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.050 -8.380 -28.730 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.199 -8.292 -26.986 1.00 0.00 H new ATOM 0 HE ARG A 43 12.526 -10.958 -27.505 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.072 -8.705 -28.456 1.00 0.00 H new ATOM 0 HH12 ARG A 43 16.285 -9.975 -28.644 1.00 0.00 H new ATOM 0 HH21 ARG A 43 14.091 -12.584 -27.748 1.00 0.00 H new ATOM 0 HH22 ARG A 43 15.732 -12.162 -28.245 1.00 0.00 H new ATOM 703 N ASN A 44 9.088 -5.420 -25.348 1.00 0.00 N ATOM 704 CA ASN A 44 8.598 -4.077 -25.058 1.00 0.00 C ATOM 705 C ASN A 44 9.337 -3.473 -23.868 1.00 0.00 C ATOM 706 O ASN A 44 9.980 -4.185 -23.096 1.00 0.00 O ATOM 707 CB ASN A 44 7.095 -4.110 -24.776 1.00 0.00 C ATOM 708 CG ASN A 44 6.450 -2.744 -24.914 1.00 0.00 C ATOM 709 OD1 ASN A 44 6.291 -2.019 -23.933 1.00 0.00 O ATOM 710 ND2 ASN A 44 6.076 -2.388 -26.138 1.00 0.00 N ATOM 0 H ASN A 44 8.356 -6.121 -25.461 1.00 0.00 H new ATOM 0 HA ASN A 44 8.783 -3.453 -25.932 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.615 -4.807 -25.463 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.926 -4.489 -23.768 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.637 -1.481 -26.293 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.228 -3.022 -26.922 1.00 0.00 H new ATOM 717 N LEU A 45 9.240 -2.156 -23.725 1.00 0.00 N ATOM 718 CA LEU A 45 9.898 -1.455 -22.628 1.00 0.00 C ATOM 719 C LEU A 45 8.953 -0.449 -21.979 1.00 0.00 C ATOM 720 O LEU A 45 7.997 0.011 -22.604 1.00 0.00 O ATOM 721 CB LEU A 45 11.153 -0.740 -23.134 1.00 0.00 C ATOM 722 CG LEU A 45 12.275 -0.552 -22.113 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.634 -0.632 -22.792 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.118 0.776 -21.386 1.00 0.00 C ATOM 0 H LEU A 45 8.712 -1.552 -24.355 1.00 0.00 H new ATOM 0 HA LEU A 45 10.184 -2.192 -21.878 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.550 -1.300 -23.981 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.862 0.241 -23.509 1.00 0.00 H new ATOM 0 HG LEU A 45 12.210 -1.355 -21.379 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.420 -0.496 -22.049 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.747 -1.607 -23.266 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.710 0.150 -23.548 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.925 0.893 -20.663 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.156 1.592 -22.107 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.160 0.795 -20.866 1.00 0.00 H new ATOM 736 N GLN A 46 9.228 -0.110 -20.724 1.00 0.00 N ATOM 737 CA GLN A 46 8.403 0.843 -19.992 1.00 0.00 C ATOM 738 C GLN A 46 9.265 1.900 -19.310 1.00 0.00 C ATOM 739 O GLN A 46 10.470 1.713 -19.133 1.00 0.00 O ATOM 740 CB GLN A 46 7.549 0.116 -18.951 1.00 0.00 C ATOM 741 CG GLN A 46 6.112 -0.110 -19.393 1.00 0.00 C ATOM 742 CD GLN A 46 5.375 -1.092 -18.504 1.00 0.00 C ATOM 743 OE1 GLN A 46 4.841 -2.096 -18.977 1.00 0.00 O ATOM 744 NE2 GLN A 46 5.343 -0.808 -17.207 1.00 0.00 N ATOM 0 H GLN A 46 10.016 -0.481 -20.193 1.00 0.00 H new ATOM 0 HA GLN A 46 7.748 1.341 -20.707 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.007 -0.847 -18.726 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.549 0.693 -18.026 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.582 0.842 -19.393 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.105 -0.479 -20.419 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.799 0.035 -16.858 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.862 -1.433 -16.560 1.00 0.00 H new ATOM 753 N CYS A 47 8.642 3.010 -18.931 1.00 0.00 N ATOM 754 CA CYS A 47 9.352 4.098 -18.270 1.00 0.00 C ATOM 755 C CYS A 47 8.732 4.406 -16.910 1.00 0.00 C ATOM 756 O CYS A 47 7.562 4.782 -16.822 1.00 0.00 O ATOM 757 CB CYS A 47 9.336 5.352 -19.146 1.00 0.00 C ATOM 758 SG CYS A 47 10.986 5.899 -19.692 1.00 0.00 S ATOM 0 H CYS A 47 7.646 3.180 -19.070 1.00 0.00 H new ATOM 0 HA CYS A 47 10.384 3.784 -18.116 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.719 5.161 -20.024 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.861 6.162 -18.593 1.00 0.00 H new ATOM 763 N ILE A 48 9.522 4.245 -15.855 1.00 0.00 N ATOM 764 CA ILE A 48 9.051 4.507 -14.501 1.00 0.00 C ATOM 765 C ILE A 48 9.708 5.755 -13.922 1.00 0.00 C ATOM 766 O ILE A 48 10.880 6.029 -14.179 1.00 0.00 O ATOM 767 CB ILE A 48 9.330 3.314 -13.567 1.00 0.00 C ATOM 768 CG1 ILE A 48 8.866 2.009 -14.218 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.639 3.518 -12.226 1.00 0.00 C ATOM 770 CD1 ILE A 48 8.912 0.819 -13.285 1.00 0.00 C ATOM 0 H ILE A 48 10.492 3.934 -15.911 1.00 0.00 H new ATOM 0 HA ILE A 48 7.974 4.663 -14.567 1.00 0.00 H new ATOM 0 HB ILE A 48 10.404 3.250 -13.394 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.846 2.136 -14.582 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.491 1.804 -15.087 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.845 2.667 -11.577 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.013 4.429 -11.759 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.563 3.604 -12.380 1.00 0.00 H new ATOM 0 HD11 ILE A 48 8.570 -0.071 -13.813 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.935 0.666 -12.941 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.265 1.004 -12.428 1.00 0.00 H new ATOM 782 N CYS A 49 8.944 6.509 -13.138 1.00 0.00 N ATOM 783 CA CYS A 49 9.451 7.729 -12.520 1.00 0.00 C ATOM 784 C CYS A 49 10.009 7.443 -11.129 1.00 0.00 C ATOM 785 O CYS A 49 9.961 6.310 -10.651 1.00 0.00 O ATOM 786 CB CYS A 49 8.342 8.779 -12.431 1.00 0.00 C ATOM 787 SG CYS A 49 8.175 9.812 -13.922 1.00 0.00 S ATOM 0 H CYS A 49 7.971 6.297 -12.916 1.00 0.00 H new ATOM 0 HA CYS A 49 10.258 8.114 -13.143 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.394 8.275 -12.243 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.536 9.425 -11.574 1.00 0.00 H new ATOM 792 N ASP A 50 10.537 8.478 -10.485 1.00 0.00 N ATOM 793 CA ASP A 50 11.102 8.340 -9.148 1.00 0.00 C ATOM 794 C ASP A 50 10.758 9.548 -8.284 1.00 0.00 C ATOM 795 O ASP A 50 10.865 10.692 -8.727 1.00 0.00 O ATOM 796 CB ASP A 50 12.621 8.171 -9.229 1.00 0.00 C ATOM 797 CG ASP A 50 13.024 6.849 -9.851 1.00 0.00 C ATOM 798 OD1 ASP A 50 12.675 6.616 -11.027 1.00 0.00 O ATOM 799 OD2 ASP A 50 13.688 6.046 -9.162 1.00 0.00 O ATOM 0 H ASP A 50 10.585 9.422 -10.868 1.00 0.00 H new ATOM 0 HA ASP A 50 10.668 7.452 -8.687 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.044 8.988 -9.814 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.045 8.242 -8.228 1.00 0.00 H new ATOM 804 N TYR A 51 10.342 9.287 -7.050 1.00 0.00 N ATOM 805 CA TYR A 51 9.978 10.354 -6.125 1.00 0.00 C ATOM 806 C TYR A 51 10.740 10.218 -4.810 1.00 0.00 C ATOM 807 O TYR A 51 10.283 10.679 -3.763 1.00 0.00 O ATOM 808 CB TYR A 51 8.471 10.334 -5.858 1.00 0.00 C ATOM 809 CG TYR A 51 7.644 10.827 -7.023 1.00 0.00 C ATOM 810 CD1 TYR A 51 7.440 12.186 -7.230 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.066 9.934 -7.918 1.00 0.00 C ATOM 812 CE1 TYR A 51 6.683 12.641 -8.293 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.310 10.381 -8.984 1.00 0.00 C ATOM 814 CZ TYR A 51 6.121 11.735 -9.167 1.00 0.00 C ATOM 815 OH TYR A 51 5.368 12.184 -10.228 1.00 0.00 O ATOM 0 H TYR A 51 10.248 8.346 -6.667 1.00 0.00 H new ATOM 0 HA TYR A 51 10.247 11.306 -6.584 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.167 9.316 -5.612 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.257 10.950 -4.985 1.00 0.00 H new ATOM 0 HD1 TYR A 51 7.881 12.899 -6.549 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.211 8.873 -7.777 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.533 13.701 -8.438 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.869 9.674 -9.671 1.00 0.00 H new ATOM 0 HH TYR A 51 5.618 13.108 -10.439 1.00 0.00 H new ATOM 825 N CYS A 52 11.906 9.584 -4.873 1.00 0.00 N ATOM 826 CA CYS A 52 12.734 9.386 -3.689 1.00 0.00 C ATOM 827 C CYS A 52 14.213 9.336 -4.063 1.00 0.00 C ATOM 828 O CYS A 52 14.575 9.507 -5.226 1.00 0.00 O ATOM 829 CB CYS A 52 12.334 8.097 -2.970 1.00 0.00 C ATOM 830 SG CYS A 52 10.849 8.257 -1.927 1.00 0.00 S ATOM 0 H CYS A 52 12.299 9.198 -5.732 1.00 0.00 H new ATOM 0 HA CYS A 52 12.575 10.231 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 52 12.161 7.318 -3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 52 13.167 7.766 -2.349 1.00 0.00 H new ATOM 835 N GLU A 53 15.061 9.100 -3.067 1.00 0.00 N ATOM 836 CA GLU A 53 16.500 9.027 -3.291 1.00 0.00 C ATOM 837 C GLU A 53 17.094 7.794 -2.617 1.00 0.00 C ATOM 838 O GLU A 53 16.367 6.913 -2.158 1.00 0.00 O ATOM 839 CB GLU A 53 17.185 10.290 -2.764 1.00 0.00 C ATOM 840 CG GLU A 53 16.467 11.575 -3.142 1.00 0.00 C ATOM 841 CD GLU A 53 15.662 12.152 -1.995 1.00 0.00 C ATOM 842 OE1 GLU A 53 16.278 12.656 -1.033 1.00 0.00 O ATOM 843 OE2 GLU A 53 14.416 12.101 -2.059 1.00 0.00 O ATOM 0 H GLU A 53 14.777 8.956 -2.098 1.00 0.00 H new ATOM 0 HA GLU A 53 16.671 8.950 -4.365 1.00 0.00 H new ATOM 0 HB2 GLU A 53 17.255 10.229 -1.678 1.00 0.00 H new ATOM 0 HB3 GLU A 53 18.205 10.327 -3.148 1.00 0.00 H new ATOM 0 HG2 GLU A 53 17.199 12.311 -3.474 1.00 0.00 H new ATOM 0 HG3 GLU A 53 15.804 11.382 -3.985 1.00 0.00 H new ATOM 850 N TYR A 54 18.420 7.739 -2.561 1.00 0.00 N ATOM 851 CA TYR A 54 19.113 6.613 -1.946 1.00 0.00 C ATOM 852 C TYR A 54 18.736 5.302 -2.629 1.00 0.00 C ATOM 853 O TYR A 54 19.594 4.594 -3.152 1.00 0.00 O ATOM 854 CB TYR A 54 18.784 6.537 -0.454 1.00 0.00 C ATOM 855 CG TYR A 54 19.585 5.494 0.291 1.00 0.00 C ATOM 856 CD1 TYR A 54 20.880 5.757 0.717 1.00 0.00 C ATOM 857 CD2 TYR A 54 19.045 4.244 0.569 1.00 0.00 C ATOM 858 CE1 TYR A 54 21.616 4.806 1.398 1.00 0.00 C ATOM 859 CE2 TYR A 54 19.772 3.287 1.250 1.00 0.00 C ATOM 860 CZ TYR A 54 21.057 3.573 1.662 1.00 0.00 C ATOM 861 OH TYR A 54 21.786 2.623 2.340 1.00 0.00 O ATOM 0 H TYR A 54 19.037 8.461 -2.934 1.00 0.00 H new ATOM 0 HA TYR A 54 20.185 6.769 -2.067 1.00 0.00 H new ATOM 0 HB2 TYR A 54 18.963 7.512 -0.001 1.00 0.00 H new ATOM 0 HB3 TYR A 54 17.722 6.321 -0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 54 21.320 6.722 0.513 1.00 0.00 H new ATOM 0 HD2 TYR A 54 18.039 4.017 0.247 1.00 0.00 H new ATOM 0 HE1 TYR A 54 22.622 5.027 1.721 1.00 0.00 H new ATOM 0 HE2 TYR A 54 19.337 2.321 1.459 1.00 0.00 H new ATOM 0 HH TYR A 54 21.247 1.811 2.445 1.00 0.00 H new TER 871 TYR A 54