USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 377 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 16 CYS SG : rot -129:sc= 1.39 USER MOD Set 1.2: A 22 CYS SG : rot -49:sc= -3.61! USER MOD Set 1.3: A 37 CYS SG : rot 136:sc= -0.755! USER MOD Set 1.4: A 47 CYS SG : rot -95:sc= 0.426 USER MOD Set 2.1: A 44 ASN : amide:sc= -7.09! C(o=-7.3!,f=-11!) USER MOD Set 2.2: A 46 GLN :FLIP amide:sc= -0.176 F(o=-17!,f=-7.3) USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0.567 USER MOD Set 3.2: A 30 LYS NZ :NH3+ 128:sc= 1.51 (180deg=0.089) USER MOD Set 4.1: A 26 CYS SG : rot 91:sc= -0.627! USER MOD Set 4.2: A 49 CYS SG : rot 120:sc= -0.661 USER MOD Set 5.1: A 6 LYS NZ :NH3+ 177:sc= 0.0371 (180deg=0.0351) USER MOD Set 5.2: A 51 TYR OH : rot -76:sc= 0.0109 USER MOD Single : A 4 CYS SG : rot 21:sc= -0.717 USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= -0.695 (180deg=-2.37!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -3.66! C(o=-3.7!,f=-8.8!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.303) USER MOD Single : A 17 GLN : amide:sc= -0.81 X(o=-0.81,f=-1.2!) USER MOD Single : A 20 ASN : amide:sc= -0.0121 K(o=-0.012,f=-0.66) USER MOD Single : A 21 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.45) USER MOD Single : A 23 ASN : amide:sc= -6.48! C(o=-6.5!,f=-21!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -0.597 (180deg=-1.33) USER MOD Single : A 31 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.48) 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 42 LYS NZ :NH3+ 155:sc= -0.126 (180deg=-0.738) USER MOD Single : A 52 CYS SG : rot 180:sc= -2.03! USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 -7.933 -1.684 10.483 1.00 1.00 N ATOM 36 CA CYS A 4 -7.178 -0.519 10.035 1.00 1.00 C ATOM 37 C CYS A 4 -6.470 -0.813 8.718 1.00 1.00 C ATOM 38 O CYS A 4 -6.213 0.092 7.924 1.00 1.00 O ATOM 39 CB CYS A 4 -6.145 -0.130 11.095 1.00 1.00 C ATOM 40 SG CYS A 4 -6.906 -0.199 12.736 1.00 1.00 S ATOM 0 HA CYS A 4 -7.874 0.306 9.883 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.291 -0.805 11.050 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.768 0.874 10.899 1.00 1.00 H new ATOM 0 HG CYS A 4 -7.961 -0.958 12.694 1.00 1.00 H new ATOM 45 N LYS A 5 -6.154 -2.086 8.493 1.00 1.00 N ATOM 46 CA LYS A 5 -5.466 -2.485 7.268 1.00 1.00 C ATOM 47 C LYS A 5 -6.462 -2.833 6.165 1.00 1.00 C ATOM 48 O LYS A 5 -7.395 -3.608 6.376 1.00 1.00 O ATOM 49 CB LYS A 5 -4.577 -3.701 7.539 1.00 1.00 C ATOM 50 CG LYS A 5 -3.623 -3.399 8.695 1.00 1.00 C ATOM 51 CD LYS A 5 -2.600 -2.351 8.253 1.00 1.00 C ATOM 52 CE LYS A 5 -1.399 -2.380 9.200 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.410 -1.347 8.780 1.00 1.00 N ATOM 0 H LYS A 5 -6.360 -2.851 9.135 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.856 -1.643 6.939 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.193 -4.567 7.781 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.009 -3.954 6.644 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.183 -3.035 9.557 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.114 -4.311 9.008 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.276 -2.551 7.232 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.054 -1.360 8.255 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.725 -2.192 10.223 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.937 -3.367 9.188 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.538 -1.620 9.109 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.407 -1.270 7.743 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.670 -0.429 9.194 1.00 1.00 H new ATOM 67 N LYS A 6 -6.245 -2.266 4.982 1.00 1.00 N ATOM 68 CA LYS A 6 -7.110 -2.539 3.841 1.00 1.00 C ATOM 69 C LYS A 6 -6.267 -2.639 2.576 1.00 1.00 C ATOM 70 O LYS A 6 -5.430 -1.776 2.308 1.00 1.00 O ATOM 71 CB LYS A 6 -8.159 -1.434 3.688 1.00 1.00 C ATOM 72 CG LYS A 6 -9.138 -1.496 4.864 1.00 1.00 C ATOM 73 CD LYS A 6 -10.352 -0.614 4.568 1.00 1.00 C ATOM 74 CE LYS A 6 -9.931 0.857 4.592 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.144 1.718 4.644 1.00 1.00 N ATOM 0 H LYS A 6 -5.481 -1.618 4.790 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.627 -3.484 4.006 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.674 -0.459 3.656 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.696 -1.555 2.747 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.456 -2.525 5.032 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.647 -1.161 5.777 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.771 -0.868 3.594 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.133 -0.792 5.307 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.297 1.051 5.457 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.342 1.093 3.706 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -10.859 2.716 4.712 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -11.707 1.577 3.781 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -11.715 1.464 5.476 1.00 1.00 H new ATOM 89 N VAL A 7 -6.480 -3.702 1.812 1.00 1.00 N ATOM 90 CA VAL A 7 -5.718 -3.918 0.586 1.00 1.00 C ATOM 91 C VAL A 7 -6.446 -3.350 -0.630 1.00 1.00 C ATOM 92 O VAL A 7 -7.661 -3.495 -0.769 1.00 1.00 O ATOM 93 CB VAL A 7 -5.480 -5.414 0.380 1.00 1.00 C ATOM 94 CG1 VAL A 7 -6.823 -6.145 0.339 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.740 -5.634 -0.939 1.00 1.00 C ATOM 0 H VAL A 7 -7.170 -4.425 2.016 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.765 -3.400 0.689 1.00 1.00 H new ATOM 0 HB VAL A 7 -4.881 -5.803 1.203 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.652 -7.211 0.192 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.351 -5.988 1.279 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.424 -5.757 -0.484 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.570 -6.700 -1.087 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.339 -5.245 -1.762 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.782 -5.114 -0.910 1.00 1.00 H new ATOM 105 N TYR A 8 -5.686 -2.710 -1.516 1.00 1.00 N ATOM 106 CA TYR A 8 -6.259 -2.125 -2.722 1.00 1.00 C ATOM 107 C TYR A 8 -5.621 -2.741 -3.963 1.00 1.00 C ATOM 108 O TYR A 8 -4.611 -2.247 -4.466 1.00 1.00 O ATOM 109 CB TYR A 8 -6.038 -0.611 -2.731 1.00 1.00 C ATOM 110 CG TYR A 8 -7.054 0.047 -1.826 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.293 0.447 -2.339 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.755 0.256 -0.474 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.234 1.057 -1.499 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.696 0.864 0.366 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.935 1.264 -0.147 1.00 1.00 C ATOM 116 OH TYR A 8 -9.863 1.864 0.680 1.00 1.00 O ATOM 0 H TYR A 8 -4.678 -2.585 -1.421 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.329 -2.331 -2.731 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -5.028 -0.377 -2.394 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -6.133 -0.224 -3.746 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.524 0.286 -3.382 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.798 -0.052 -0.079 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.190 1.367 -1.894 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.466 1.024 1.409 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.498 1.931 1.587 1.00 1.00 H new ATOM 126 N GLU A 9 -6.215 -3.826 -4.450 1.00 1.00 N ATOM 127 CA GLU A 9 -5.707 -4.495 -5.643 1.00 1.00 C ATOM 128 C GLU A 9 -5.881 -3.605 -6.866 1.00 1.00 C ATOM 129 O GLU A 9 -6.528 -2.560 -6.799 1.00 1.00 O ATOM 130 CB GLU A 9 -6.446 -5.816 -5.857 1.00 1.00 C ATOM 131 CG GLU A 9 -6.192 -6.738 -4.663 1.00 1.00 C ATOM 132 CD GLU A 9 -7.138 -6.385 -3.521 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.942 -5.485 -3.700 1.00 1.00 O ATOM 134 OE2 GLU A 9 -7.044 -7.019 -2.483 1.00 1.00 O ATOM 0 H GLU A 9 -7.043 -4.258 -4.040 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.645 -4.696 -5.502 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.515 -5.634 -5.969 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.105 -6.291 -6.777 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.337 -7.777 -4.958 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.158 -6.642 -4.332 1.00 1.00 H new ATOM 141 N ASN A 10 -5.305 -4.030 -7.983 1.00 1.00 N ATOM 142 CA ASN A 10 -5.406 -3.263 -9.215 1.00 1.00 C ATOM 143 C ASN A 10 -4.491 -2.051 -9.147 1.00 1.00 C ATOM 144 O ASN A 10 -4.388 -1.287 -10.108 1.00 1.00 O ATOM 145 CB ASN A 10 -6.850 -2.805 -9.436 1.00 1.00 C ATOM 146 CG ASN A 10 -7.819 -3.880 -8.954 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.401 -4.985 -8.612 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.097 -3.617 -8.904 1.00 1.00 N ATOM 0 H ASN A 10 -4.768 -4.894 -8.060 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.103 -3.897 -10.048 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.031 -1.874 -8.899 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.017 -2.601 -10.494 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.752 -4.329 -8.581 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.440 -2.700 -9.188 1.00 1.00 H new ATOM 155 N TYR A 11 -3.833 -1.868 -8.003 1.00 1.00 N ATOM 156 CA TYR A 11 -2.929 -0.733 -7.853 1.00 1.00 C ATOM 157 C TYR A 11 -1.456 -1.147 -7.770 1.00 1.00 C ATOM 158 O TYR A 11 -0.569 -0.335 -8.029 1.00 1.00 O ATOM 159 CB TYR A 11 -3.307 0.062 -6.599 1.00 1.00 C ATOM 160 CG TYR A 11 -4.343 1.104 -6.959 1.00 1.00 C ATOM 161 CD1 TYR A 11 -5.659 0.715 -7.238 1.00 1.00 C ATOM 162 CD2 TYR A 11 -3.987 2.458 -7.013 1.00 1.00 C ATOM 163 CE1 TYR A 11 -6.618 1.679 -7.570 1.00 1.00 C ATOM 164 CE2 TYR A 11 -4.948 3.422 -7.345 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.263 3.032 -7.623 1.00 1.00 C ATOM 166 OH TYR A 11 -7.208 3.982 -7.950 1.00 1.00 O ATOM 0 H TYR A 11 -3.906 -2.475 -7.186 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.039 -0.119 -8.747 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -3.700 -0.608 -5.834 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.423 0.542 -6.179 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -5.934 -0.329 -7.197 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.972 2.759 -6.799 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -7.633 1.379 -7.785 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -4.674 4.466 -7.386 1.00 1.00 H new ATOM 0 HH TYR A 11 -6.795 4.871 -7.940 1.00 1.00 H new ATOM 176 N PRO A 12 -1.173 -2.383 -7.446 1.00 1.00 N ATOM 177 CA PRO A 12 0.217 -2.899 -7.338 1.00 1.00 C ATOM 178 C PRO A 12 1.035 -2.424 -8.534 1.00 1.00 C ATOM 179 O PRO A 12 0.754 -2.807 -9.670 1.00 1.00 O ATOM 180 CB PRO A 12 0.037 -4.429 -7.355 1.00 1.00 C ATOM 181 CG PRO A 12 -1.328 -4.692 -6.780 1.00 1.00 C ATOM 182 CD PRO A 12 -2.181 -3.471 -7.129 1.00 1.00 C ATOM 0 HA PRO A 12 0.745 -2.556 -6.448 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.115 -4.820 -8.370 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.811 -4.920 -6.764 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.759 -5.601 -7.200 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.275 -4.834 -5.701 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.831 -3.671 -7.981 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -2.825 -3.186 -6.297 1.00 1.00 H new ATOM 190 N VAL A 13 2.022 -1.571 -8.288 1.00 1.00 N ATOM 191 CA VAL A 13 2.843 -1.049 -9.377 1.00 1.00 C ATOM 192 C VAL A 13 4.320 -1.025 -9.002 1.00 1.00 C ATOM 193 O VAL A 13 4.673 -0.783 -7.848 1.00 1.00 O ATOM 194 CB VAL A 13 2.397 0.373 -9.712 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.555 1.269 -8.483 1.00 1.00 C ATOM 196 CG2 VAL A 13 3.249 0.921 -10.857 1.00 1.00 C ATOM 0 H VAL A 13 2.272 -1.229 -7.360 1.00 1.00 H new ATOM 0 HA VAL A 13 2.715 -1.705 -10.238 1.00 1.00 H new ATOM 0 HB VAL A 13 1.350 0.358 -10.013 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.235 2.282 -8.728 1.00 1.00 H new ATOM 0 HG12 VAL A 13 1.942 0.882 -7.669 1.00 1.00 H new ATOM 0 HG13 VAL A 13 3.600 1.283 -8.175 1.00 1.00 H new ATOM 0 HG21 VAL A 13 2.930 1.936 -11.095 1.00 1.00 H new ATOM 0 HG22 VAL A 13 4.297 0.931 -10.558 1.00 1.00 H new ATOM 0 HG23 VAL A 13 3.129 0.287 -11.736 1.00 1.00 H new ATOM 206 N SER A 14 5.180 -1.255 -9.989 1.00 1.00 N ATOM 207 CA SER A 14 6.614 -1.252 -9.744 1.00 1.00 C ATOM 208 C SER A 14 6.994 0.029 -9.014 1.00 1.00 C ATOM 209 O SER A 14 7.862 0.030 -8.140 1.00 1.00 O ATOM 210 CB SER A 14 7.373 -1.343 -11.067 1.00 1.00 C ATOM 211 OG SER A 14 6.948 -2.500 -11.776 1.00 1.00 O ATOM 0 H SER A 14 4.911 -1.444 -10.955 1.00 1.00 H new ATOM 0 HA SER A 14 6.879 -2.114 -9.131 1.00 1.00 H new ATOM 0 HB2 SER A 14 7.192 -0.450 -11.665 1.00 1.00 H new ATOM 0 HB3 SER A 14 8.446 -1.390 -10.881 1.00 1.00 H new ATOM 0 HG SER A 14 7.432 -2.559 -12.626 1.00 1.00 H new ATOM 217 N LYS A 15 6.324 1.120 -9.377 1.00 1.00 N ATOM 218 CA LYS A 15 6.589 2.415 -8.761 1.00 1.00 C ATOM 219 C LYS A 15 6.388 2.324 -7.253 1.00 1.00 C ATOM 220 O LYS A 15 6.987 3.082 -6.490 1.00 1.00 O ATOM 221 CB LYS A 15 5.648 3.476 -9.340 1.00 1.00 C ATOM 222 CG LYS A 15 5.858 3.582 -10.852 1.00 1.00 C ATOM 223 CD LYS A 15 7.166 4.324 -11.136 1.00 1.00 C ATOM 224 CE LYS A 15 7.190 4.780 -12.596 1.00 1.00 C ATOM 225 NZ LYS A 15 7.029 3.597 -13.489 1.00 1.00 N ATOM 0 H LYS A 15 5.597 1.132 -10.092 1.00 1.00 H new ATOM 0 HA LYS A 15 7.620 2.698 -8.971 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.612 3.214 -9.125 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.837 4.440 -8.868 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.888 2.587 -11.296 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.021 4.110 -11.310 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.259 5.185 -10.474 1.00 1.00 H new ATOM 0 HD3 LYS A 15 8.017 3.673 -10.934 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.390 5.497 -12.777 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.129 5.288 -12.814 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.312 3.852 -14.457 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.629 2.819 -13.147 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.034 3.294 -13.487 1.00 1.00 H new ATOM 239 N CYS A 16 5.542 1.389 -6.832 1.00 1.00 N ATOM 240 CA CYS A 16 5.261 1.213 -5.414 1.00 1.00 C ATOM 241 C CYS A 16 6.457 0.576 -4.715 1.00 1.00 C ATOM 242 O CYS A 16 6.585 0.651 -3.493 1.00 1.00 O ATOM 243 CB CYS A 16 4.020 0.335 -5.229 1.00 1.00 C ATOM 244 SG CYS A 16 2.788 1.236 -4.257 1.00 1.00 S ATOM 0 H CYS A 16 5.043 0.747 -7.448 1.00 1.00 H new ATOM 0 HA CYS A 16 5.073 2.191 -4.971 1.00 1.00 H new ATOM 0 HB2 CYS A 16 3.606 0.062 -6.200 1.00 1.00 H new ATOM 0 HB3 CYS A 16 4.289 -0.593 -4.725 1.00 1.00 H new ATOM 0 HG CYS A 16 2.380 0.489 -3.274 1.00 1.00 H new ATOM 249 N GLN A 17 7.334 -0.043 -5.499 1.00 1.00 N ATOM 250 CA GLN A 17 8.523 -0.673 -4.941 1.00 1.00 C ATOM 251 C GLN A 17 9.182 0.263 -3.935 1.00 1.00 C ATOM 252 O GLN A 17 10.033 -0.150 -3.147 1.00 1.00 O ATOM 253 CB GLN A 17 9.511 -1.010 -6.061 1.00 1.00 C ATOM 254 CG GLN A 17 10.126 0.282 -6.601 1.00 1.00 C ATOM 255 CD GLN A 17 10.778 0.024 -7.956 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.215 -0.682 -8.792 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.940 0.557 -8.221 1.00 1.00 N ATOM 0 H GLN A 17 7.245 -0.121 -6.512 1.00 1.00 H new ATOM 0 HA GLN A 17 8.232 -1.593 -4.435 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.294 -1.669 -5.685 1.00 1.00 H new ATOM 0 HB3 GLN A 17 9.001 -1.546 -6.862 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.356 1.048 -6.699 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.867 0.663 -5.898 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.403 1.142 -7.525 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.384 0.389 -9.124 1.00 1.00 H new ATOM 266 N LEU A 18 8.777 1.529 -3.971 1.00 1.00 N ATOM 267 CA LEU A 18 9.313 2.523 -3.047 1.00 1.00 C ATOM 268 C LEU A 18 8.295 2.833 -1.956 1.00 1.00 C ATOM 269 O LEU A 18 7.285 3.490 -2.207 1.00 1.00 O ATOM 270 CB LEU A 18 9.659 3.810 -3.800 1.00 1.00 C ATOM 271 CG LEU A 18 10.661 3.502 -4.914 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.998 4.791 -5.667 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.937 2.922 -4.303 1.00 1.00 C ATOM 0 H LEU A 18 8.083 1.889 -4.626 1.00 1.00 H new ATOM 0 HA LEU A 18 10.216 2.118 -2.590 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.755 4.250 -4.222 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.079 4.543 -3.112 1.00 1.00 H new ATOM 0 HG LEU A 18 10.227 2.780 -5.605 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.712 4.572 -6.461 1.00 1.00 H new ATOM 0 HD12 LEU A 18 10.089 5.207 -6.101 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.434 5.513 -4.976 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.652 2.702 -5.095 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.371 3.645 -3.613 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.698 2.005 -3.765 1.00 1.00 H new ATOM 285 N ALA A 19 8.564 2.353 -0.746 1.00 1.00 N ATOM 286 CA ALA A 19 7.663 2.595 0.375 1.00 1.00 C ATOM 287 C ALA A 19 7.234 4.058 0.408 1.00 1.00 C ATOM 288 O ALA A 19 6.274 4.417 1.089 1.00 1.00 O ATOM 289 CB ALA A 19 8.352 2.228 1.689 1.00 1.00 C ATOM 0 H ALA A 19 9.390 1.800 -0.518 1.00 1.00 H new ATOM 0 HA ALA A 19 6.777 1.972 0.248 1.00 1.00 H new ATOM 0 HB1 ALA A 19 7.672 2.412 2.520 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.628 1.174 1.673 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.248 2.836 1.812 1.00 1.00 H new ATOM 295 N ASN A 20 7.948 4.895 -0.337 1.00 1.00 N ATOM 296 CA ASN A 20 7.631 6.317 -0.384 1.00 1.00 C ATOM 297 C ASN A 20 6.474 6.560 -1.346 1.00 1.00 C ATOM 298 O ASN A 20 5.542 7.305 -1.041 1.00 1.00 O ATOM 299 CB ASN A 20 8.858 7.114 -0.835 1.00 1.00 C ATOM 300 CG ASN A 20 9.955 7.019 0.220 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.677 7.107 1.416 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.193 6.843 -0.155 1.00 1.00 N ATOM 0 H ASN A 20 8.743 4.616 -0.912 1.00 1.00 H new ATOM 0 HA ASN A 20 7.341 6.647 0.614 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.223 6.729 -1.787 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.586 8.157 -0.996 1.00 1.00 H new ATOM 0 HD21 ASN A 20 11.933 6.778 0.544 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.420 6.770 -1.147 1.00 1.00 H new ATOM 309 N GLN A 21 6.538 5.916 -2.506 1.00 1.00 N ATOM 310 CA GLN A 21 5.483 6.047 -3.505 1.00 1.00 C ATOM 311 C GLN A 21 4.174 5.470 -2.972 1.00 1.00 C ATOM 312 O GLN A 21 3.099 6.025 -3.197 1.00 1.00 O ATOM 313 CB GLN A 21 5.883 5.303 -4.781 1.00 1.00 C ATOM 314 CG GLN A 21 7.029 6.045 -5.470 1.00 1.00 C ATOM 315 CD GLN A 21 6.513 7.340 -6.086 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.510 7.334 -6.801 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.142 8.459 -5.850 1.00 1.00 N ATOM 0 H GLN A 21 7.305 5.301 -2.777 1.00 1.00 H new ATOM 0 HA GLN A 21 5.342 7.105 -3.727 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.189 4.285 -4.540 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.028 5.228 -5.453 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.817 6.264 -4.750 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.469 5.415 -6.243 1.00 1.00 H new ATOM 0 HE21 GLN A 21 7.972 8.462 -5.258 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.803 9.330 -6.258 1.00 1.00 H new ATOM 326 N CYS A 22 4.280 4.344 -2.276 1.00 1.00 N ATOM 327 CA CYS A 22 3.108 3.672 -1.723 1.00 1.00 C ATOM 328 C CYS A 22 2.250 4.624 -0.893 1.00 1.00 C ATOM 329 O CYS A 22 1.067 4.815 -1.178 1.00 1.00 O ATOM 330 CB CYS A 22 3.549 2.505 -0.842 1.00 1.00 C ATOM 331 SG CYS A 22 4.802 1.534 -1.715 1.00 1.00 S ATOM 0 H CYS A 22 5.165 3.876 -2.081 1.00 1.00 H new ATOM 0 HA CYS A 22 2.510 3.311 -2.560 1.00 1.00 H new ATOM 0 HB2 CYS A 22 3.953 2.878 0.099 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.693 1.877 -0.595 1.00 1.00 H new ATOM 0 HG CYS A 22 4.390 1.277 -2.921 1.00 1.00 H new ATOM 336 N ASN A 23 2.843 5.202 0.145 1.00 1.00 N ATOM 337 CA ASN A 23 2.110 6.105 1.027 1.00 1.00 C ATOM 338 C ASN A 23 1.711 7.393 0.308 1.00 1.00 C ATOM 339 O ASN A 23 0.577 7.853 0.432 1.00 1.00 O ATOM 340 CB ASN A 23 2.961 6.441 2.252 1.00 1.00 C ATOM 341 CG ASN A 23 4.338 6.934 1.821 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.939 6.374 0.903 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.878 7.952 2.433 1.00 1.00 N ATOM 0 H ASN A 23 3.822 5.064 0.396 1.00 1.00 H new ATOM 0 HA ASN A 23 1.198 5.597 1.340 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.464 7.205 2.850 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.064 5.559 2.884 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.800 8.286 2.152 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.378 8.414 3.193 1.00 1.00 H new ATOM 350 N TYR A 24 2.646 7.974 -0.435 1.00 1.00 N ATOM 351 CA TYR A 24 2.364 9.209 -1.163 1.00 1.00 C ATOM 352 C TYR A 24 1.225 9.006 -2.157 1.00 1.00 C ATOM 353 O TYR A 24 0.246 9.752 -2.157 1.00 1.00 O ATOM 354 CB TYR A 24 3.614 9.669 -1.912 1.00 1.00 C ATOM 355 CG TYR A 24 4.414 10.600 -1.033 1.00 1.00 C ATOM 356 CD1 TYR A 24 5.061 10.105 0.106 1.00 1.00 C ATOM 357 CD2 TYR A 24 4.509 11.959 -1.357 1.00 1.00 C ATOM 358 CE1 TYR A 24 5.803 10.970 0.921 1.00 1.00 C ATOM 359 CE2 TYR A 24 5.251 12.822 -0.543 1.00 1.00 C ATOM 360 CZ TYR A 24 5.898 12.328 0.597 1.00 1.00 C ATOM 361 OH TYR A 24 6.628 13.181 1.400 1.00 1.00 O ATOM 0 H TYR A 24 3.595 7.617 -0.550 1.00 1.00 H new ATOM 0 HA TYR A 24 2.067 9.969 -0.441 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.220 8.808 -2.194 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.332 10.176 -2.835 1.00 1.00 H new ATOM 0 HD1 TYR A 24 4.988 9.057 0.356 1.00 1.00 H new ATOM 0 HD2 TYR A 24 4.010 12.341 -2.235 1.00 1.00 H new ATOM 0 HE1 TYR A 24 6.302 10.589 1.800 1.00 1.00 H new ATOM 0 HE2 TYR A 24 5.325 13.870 -0.794 1.00 1.00 H new ATOM 0 HH TYR A 24 6.592 14.088 1.032 1.00 1.00 H new ATOM 371 N ASP A 25 1.363 7.995 -3.006 1.00 1.00 N ATOM 372 CA ASP A 25 0.338 7.696 -4.001 1.00 1.00 C ATOM 373 C ASP A 25 -0.969 7.276 -3.333 1.00 1.00 C ATOM 374 O ASP A 25 -2.048 7.719 -3.730 1.00 1.00 O ATOM 375 CB ASP A 25 0.820 6.578 -4.924 1.00 1.00 C ATOM 376 CG ASP A 25 2.044 7.037 -5.706 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.279 8.234 -5.751 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.729 6.187 -6.249 1.00 1.00 O ATOM 0 H ASP A 25 2.169 7.371 -3.027 1.00 1.00 H new ATOM 0 HA ASP A 25 0.156 8.600 -4.582 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.064 5.692 -4.338 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.024 6.295 -5.613 1.00 1.00 H new ATOM 383 N CYS A 26 -0.870 6.423 -2.321 1.00 1.00 N ATOM 384 CA CYS A 26 -2.057 5.963 -1.609 1.00 1.00 C ATOM 385 C CYS A 26 -2.715 7.126 -0.870 1.00 1.00 C ATOM 386 O CYS A 26 -3.934 7.284 -0.903 1.00 1.00 O ATOM 387 CB CYS A 26 -1.678 4.863 -0.618 1.00 1.00 C ATOM 388 SG CYS A 26 -1.167 3.382 -1.526 1.00 1.00 S ATOM 0 H CYS A 26 0.010 6.039 -1.977 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.766 5.562 -2.333 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.869 5.204 0.028 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.526 4.632 0.027 1.00 1.00 H new ATOM 0 HG CYS A 26 0.116 3.420 -1.732 1.00 1.00 H new ATOM 393 N LYS A 27 -1.897 7.941 -0.212 1.00 1.00 N ATOM 394 CA LYS A 27 -2.413 9.095 0.514 1.00 1.00 C ATOM 395 C LYS A 27 -3.360 9.889 -0.378 1.00 1.00 C ATOM 396 O LYS A 27 -4.483 10.207 0.012 1.00 1.00 O ATOM 397 CB LYS A 27 -1.252 9.988 0.961 1.00 1.00 C ATOM 398 CG LYS A 27 -0.693 9.475 2.290 1.00 1.00 C ATOM 399 CD LYS A 27 0.684 10.092 2.538 1.00 1.00 C ATOM 400 CE LYS A 27 0.565 11.617 2.563 1.00 1.00 C ATOM 401 NZ LYS A 27 -0.633 12.007 3.359 1.00 1.00 N ATOM 0 H LYS A 27 -0.885 7.826 -0.166 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.958 8.748 1.392 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.469 9.991 0.202 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.593 11.017 1.071 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.370 9.732 3.105 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.617 8.388 2.269 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.090 9.733 3.484 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.378 9.784 1.756 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.463 12.056 2.998 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.482 12.003 1.547 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.502 12.967 3.736 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.476 11.986 2.750 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.758 11.340 4.147 1.00 1.00 H new ATOM 415 N LEU A 28 -2.889 10.208 -1.580 1.00 1.00 N ATOM 416 CA LEU A 28 -3.684 10.975 -2.533 1.00 1.00 C ATOM 417 C LEU A 28 -4.817 10.133 -3.110 1.00 1.00 C ATOM 418 O LEU A 28 -5.878 10.655 -3.452 1.00 1.00 O ATOM 419 CB LEU A 28 -2.793 11.451 -3.684 1.00 1.00 C ATOM 420 CG LEU A 28 -1.620 12.260 -3.127 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.695 12.672 -4.273 1.00 1.00 C ATOM 422 CD2 LEU A 28 -2.150 13.514 -2.425 1.00 1.00 C ATOM 0 H LEU A 28 -1.962 9.948 -1.917 1.00 1.00 H new ATOM 0 HA LEU A 28 -4.110 11.827 -2.003 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.422 10.595 -4.247 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.372 12.062 -4.377 1.00 1.00 H new ATOM 0 HG LEU A 28 -1.066 11.650 -2.413 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.141 13.248 -3.877 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -0.316 11.781 -4.773 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -1.249 13.281 -4.987 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.314 14.090 -2.028 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.704 14.124 -3.139 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.810 13.222 -1.608 1.00 1.00 H new ATOM 434 N ASP A 29 -4.571 8.835 -3.252 1.00 1.00 N ATOM 435 CA ASP A 29 -5.556 7.942 -3.857 1.00 1.00 C ATOM 436 C ASP A 29 -6.407 7.202 -2.827 1.00 1.00 C ATOM 437 O ASP A 29 -7.629 7.346 -2.806 1.00 1.00 O ATOM 438 CB ASP A 29 -4.835 6.912 -4.727 1.00 1.00 C ATOM 439 CG ASP A 29 -4.190 7.595 -5.926 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.490 8.756 -6.154 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.405 6.948 -6.601 1.00 1.00 O ATOM 0 H ASP A 29 -3.706 8.380 -2.960 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.227 8.565 -4.449 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.074 6.398 -4.140 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.541 6.155 -5.067 1.00 1.00 H new ATOM 446 N LYS A 30 -5.771 6.369 -2.011 1.00 1.00 N ATOM 447 CA LYS A 30 -6.512 5.548 -1.055 1.00 1.00 C ATOM 448 C LYS A 30 -6.487 6.116 0.363 1.00 1.00 C ATOM 449 O LYS A 30 -7.065 5.532 1.279 1.00 1.00 O ATOM 450 CB LYS A 30 -5.932 4.135 -1.058 1.00 1.00 C ATOM 451 CG LYS A 30 -5.756 3.673 -2.507 1.00 1.00 C ATOM 452 CD LYS A 30 -7.102 3.740 -3.235 1.00 1.00 C ATOM 453 CE LYS A 30 -7.037 2.888 -4.503 1.00 1.00 C ATOM 454 NZ LYS A 30 -8.203 3.206 -5.375 1.00 1.00 N ATOM 0 H LYS A 30 -4.759 6.243 -1.990 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.556 5.538 -1.370 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.974 4.120 -0.539 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.595 3.455 -0.523 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.025 4.303 -3.014 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.369 2.654 -2.530 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.899 3.381 -2.583 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.339 4.773 -3.490 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.107 3.082 -5.037 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.041 1.829 -4.243 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.869 3.430 -6.334 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.841 2.386 -5.414 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.714 4.024 -4.987 1.00 1.00 H new ATOM 468 N HIS A 31 -5.838 7.257 0.541 1.00 1.00 N ATOM 469 CA HIS A 31 -5.774 7.884 1.859 1.00 1.00 C ATOM 470 C HIS A 31 -5.108 6.961 2.879 1.00 1.00 C ATOM 471 O HIS A 31 -5.753 6.497 3.820 1.00 1.00 O ATOM 472 CB HIS A 31 -7.189 8.220 2.331 1.00 1.00 C ATOM 473 CG HIS A 31 -7.965 8.834 1.195 1.00 1.00 C ATOM 474 ND1 HIS A 31 -8.967 8.147 0.527 1.00 1.00 N ATOM 475 CD2 HIS A 31 -7.895 10.069 0.595 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.456 8.964 -0.425 1.00 1.00 C ATOM 477 NE2 HIS A 31 -8.838 10.149 -0.426 1.00 1.00 N ATOM 0 H HIS A 31 -5.353 7.765 -0.199 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.178 8.793 1.776 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -7.690 7.318 2.682 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.148 8.911 3.173 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.212 10.858 0.874 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.251 8.695 -1.105 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.018 10.942 -1.042 1.00 1.00 H new ATOM 485 N ALA A 32 -3.816 6.706 2.697 1.00 1.00 N ATOM 486 CA ALA A 32 -3.086 5.848 3.623 1.00 1.00 C ATOM 487 C ALA A 32 -2.196 6.697 4.522 1.00 1.00 C ATOM 488 O ALA A 32 -1.640 7.703 4.082 1.00 1.00 O ATOM 489 CB ALA A 32 -2.230 4.844 2.849 1.00 1.00 C ATOM 0 H ALA A 32 -3.259 7.076 1.927 1.00 1.00 H new ATOM 0 HA ALA A 32 -3.803 5.303 4.237 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -1.690 4.209 3.551 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -2.872 4.226 2.221 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -1.517 5.380 2.222 1.00 1.00 H new ATOM 495 N ARG A 33 -2.063 6.296 5.783 1.00 1.00 N ATOM 496 CA ARG A 33 -1.249 7.056 6.727 1.00 1.00 C ATOM 497 C ARG A 33 0.237 6.780 6.525 1.00 1.00 C ATOM 498 O ARG A 33 1.059 7.697 6.569 1.00 1.00 O ATOM 499 CB ARG A 33 -1.629 6.695 8.162 1.00 1.00 C ATOM 500 CG ARG A 33 -3.124 6.957 8.371 1.00 1.00 C ATOM 501 CD ARG A 33 -3.405 8.453 8.225 1.00 1.00 C ATOM 502 NE ARG A 33 -4.648 8.803 8.903 1.00 1.00 N ATOM 503 CZ ARG A 33 -5.347 9.875 8.545 1.00 1.00 C ATOM 504 NH1 ARG A 33 -4.923 10.636 7.572 1.00 1.00 N ATOM 505 NH2 ARG A 33 -6.457 10.168 9.165 1.00 1.00 N ATOM 0 H ARG A 33 -2.502 5.461 6.171 1.00 1.00 H new ATOM 0 HA ARG A 33 -1.439 8.114 6.546 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.401 5.647 8.358 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.043 7.286 8.865 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.708 6.394 7.643 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -3.430 6.614 9.359 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -2.579 9.028 8.645 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.472 8.716 7.169 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.986 8.215 9.665 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.055 10.408 7.087 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.460 11.459 7.297 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.789 9.574 9.925 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.993 10.991 8.890 1.00 1.00 H new ATOM 519 N SER A 34 0.580 5.513 6.325 1.00 1.00 N ATOM 520 CA SER A 34 1.980 5.129 6.169 1.00 1.00 C ATOM 521 C SER A 34 2.194 4.266 4.926 1.00 1.00 C ATOM 522 O SER A 34 3.331 3.965 4.563 1.00 1.00 O ATOM 523 CB SER A 34 2.431 4.358 7.404 1.00 1.00 C ATOM 524 OG SER A 34 2.888 5.273 8.390 1.00 1.00 O ATOM 0 H SER A 34 -0.083 4.740 6.267 1.00 1.00 H new ATOM 0 HA SER A 34 2.569 6.039 6.052 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.606 3.764 7.797 1.00 1.00 H new ATOM 0 HB3 SER A 34 3.227 3.662 7.141 1.00 1.00 H new ATOM 0 HG SER A 34 3.177 4.779 9.186 1.00 1.00 H new ATOM 530 N GLY A 35 1.106 3.870 4.280 1.00 1.00 N ATOM 531 CA GLY A 35 1.206 3.038 3.086 1.00 1.00 C ATOM 532 C GLY A 35 2.260 1.948 3.266 1.00 1.00 C ATOM 533 O GLY A 35 3.448 2.238 3.406 1.00 1.00 O ATOM 0 H GLY A 35 0.154 4.107 4.557 1.00 1.00 H new ATOM 0 HA2 GLY A 35 0.239 2.582 2.874 1.00 1.00 H new ATOM 0 HA3 GLY A 35 1.462 3.658 2.227 1.00 1.00 H new ATOM 537 N GLU A 36 1.818 0.695 3.256 1.00 1.00 N ATOM 538 CA GLU A 36 2.732 -0.431 3.418 1.00 1.00 C ATOM 539 C GLU A 36 2.565 -1.410 2.260 1.00 1.00 C ATOM 540 O GLU A 36 1.478 -1.943 2.037 1.00 1.00 O ATOM 541 CB GLU A 36 2.465 -1.146 4.747 1.00 1.00 C ATOM 542 CG GLU A 36 2.706 -0.175 5.906 1.00 1.00 C ATOM 543 CD GLU A 36 1.579 0.849 5.972 1.00 1.00 C ATOM 544 OE1 GLU A 36 0.470 0.507 5.594 1.00 1.00 O ATOM 545 OE2 GLU A 36 1.840 1.961 6.400 1.00 1.00 O ATOM 0 H GLU A 36 0.839 0.434 3.138 1.00 1.00 H new ATOM 0 HA GLU A 36 3.754 -0.053 3.421 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.440 -1.514 4.774 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.118 -2.013 4.843 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.764 -0.725 6.845 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.662 0.332 5.774 1.00 1.00 H new ATOM 552 N CYS A 37 3.646 -1.633 1.520 1.00 1.00 N ATOM 553 CA CYS A 37 3.610 -2.553 0.388 1.00 1.00 C ATOM 554 C CYS A 37 4.438 -3.807 0.664 1.00 1.00 C ATOM 555 O CYS A 37 5.617 -3.726 1.006 1.00 1.00 O ATOM 556 CB CYS A 37 4.153 -1.857 -0.856 1.00 1.00 C ATOM 557 SG CYS A 37 2.867 -0.801 -1.571 1.00 1.00 S ATOM 0 H CYS A 37 4.552 -1.193 1.682 1.00 1.00 H new ATOM 0 HA CYS A 37 2.574 -2.852 0.230 1.00 1.00 H new ATOM 0 HB2 CYS A 37 5.027 -1.259 -0.598 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.478 -2.598 -1.587 1.00 1.00 H new ATOM 0 HG CYS A 37 3.383 0.343 -1.909 1.00 1.00 H new ATOM 562 N PHE A 38 3.807 -4.968 0.501 1.00 1.00 N ATOM 563 CA PHE A 38 4.484 -6.237 0.740 1.00 1.00 C ATOM 564 C PHE A 38 4.502 -7.076 -0.533 1.00 1.00 C ATOM 565 O PHE A 38 3.800 -6.770 -1.498 1.00 1.00 O ATOM 566 CB PHE A 38 3.775 -7.015 1.852 1.00 1.00 C ATOM 567 CG PHE A 38 3.656 -6.145 3.079 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.574 -5.267 3.210 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.626 -6.216 4.085 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.462 -4.460 4.348 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.515 -5.410 5.223 1.00 1.00 C ATOM 572 CZ PHE A 38 3.433 -4.530 5.355 1.00 1.00 C ATOM 0 H PHE A 38 2.834 -5.055 0.206 1.00 1.00 H new ATOM 0 HA PHE A 38 5.509 -6.027 1.045 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.786 -7.328 1.518 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.333 -7.921 2.089 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.826 -5.212 2.433 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.461 -6.893 3.983 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.627 -3.783 4.450 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.263 -5.466 6.000 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.348 -3.906 6.232 1.00 1.00 H new ATOM 582 N TYR A 39 5.305 -8.133 -0.530 1.00 1.00 N ATOM 583 CA TYR A 39 5.397 -9.012 -1.690 1.00 1.00 C ATOM 584 C TYR A 39 4.584 -10.281 -1.462 1.00 1.00 C ATOM 585 O TYR A 39 4.803 -11.003 -0.489 1.00 1.00 O ATOM 586 CB TYR A 39 6.859 -9.380 -1.954 1.00 1.00 C ATOM 587 CG TYR A 39 7.645 -8.130 -2.265 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.927 -7.208 -1.249 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.094 -7.892 -3.569 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.656 -6.049 -1.538 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.824 -6.732 -3.859 1.00 1.00 C ATOM 592 CZ TYR A 39 9.104 -5.811 -2.843 1.00 1.00 C ATOM 593 OH TYR A 39 9.823 -4.668 -3.128 1.00 1.00 O ATOM 0 H TYR A 39 5.898 -8.401 0.256 1.00 1.00 H new ATOM 0 HA TYR A 39 4.995 -8.485 -2.555 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.282 -9.881 -1.083 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.924 -10.080 -2.787 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.582 -7.392 -0.242 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.878 -8.603 -4.352 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.873 -5.338 -0.754 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.170 -6.549 -4.865 1.00 1.00 H new ATOM 0 HH TYR A 39 10.058 -4.658 -4.079 1.00 1.00 H new ATOM 603 N ASP A 40 3.644 -10.547 -2.363 1.00 1.00 N ATOM 604 CA ASP A 40 2.805 -11.734 -2.250 1.00 1.00 C ATOM 605 C ASP A 40 3.375 -12.874 -3.088 1.00 1.00 C ATOM 606 O ASP A 40 4.534 -12.834 -3.502 1.00 1.00 O ATOM 607 CB ASP A 40 1.384 -11.417 -2.719 1.00 1.00 C ATOM 608 CG ASP A 40 1.406 -10.951 -4.171 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.479 -10.939 -4.752 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.350 -10.614 -4.680 1.00 1.00 O ATOM 0 H ASP A 40 3.445 -9.961 -3.174 1.00 1.00 H new ATOM 0 HA ASP A 40 2.782 -12.041 -1.204 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.754 -12.301 -2.622 1.00 1.00 H new ATOM 0 HB3 ASP A 40 0.947 -10.644 -2.087 1.00 1.00 H new ATOM 615 N GLU A 41 2.554 -13.889 -3.335 1.00 1.00 N ATOM 616 CA GLU A 41 2.987 -15.035 -4.126 1.00 1.00 C ATOM 617 C GLU A 41 3.173 -14.637 -5.586 1.00 1.00 C ATOM 618 O GLU A 41 3.990 -15.220 -6.298 1.00 1.00 O ATOM 619 CB GLU A 41 1.952 -16.158 -4.030 1.00 1.00 C ATOM 620 CG GLU A 41 1.848 -16.637 -2.580 1.00 1.00 C ATOM 621 CD GLU A 41 3.158 -17.288 -2.152 1.00 1.00 C ATOM 622 OE1 GLU A 41 3.941 -17.629 -3.024 1.00 1.00 O ATOM 623 OE2 GLU A 41 3.361 -17.437 -0.958 1.00 1.00 O ATOM 0 H GLU A 41 1.592 -13.942 -3.002 1.00 1.00 H new ATOM 0 HA GLU A 41 3.941 -15.386 -3.731 1.00 1.00 H new ATOM 0 HB2 GLU A 41 0.982 -15.803 -4.377 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.238 -16.987 -4.678 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.619 -15.796 -1.926 1.00 1.00 H new ATOM 0 HG3 GLU A 41 1.029 -17.349 -2.481 1.00 1.00 H new ATOM 630 N LYS A 42 2.411 -13.640 -6.024 1.00 1.00 N ATOM 631 CA LYS A 42 2.502 -13.169 -7.401 1.00 1.00 C ATOM 632 C LYS A 42 3.745 -12.306 -7.595 1.00 1.00 C ATOM 633 O LYS A 42 3.979 -11.772 -8.678 1.00 1.00 O ATOM 634 CB LYS A 42 1.258 -12.352 -7.757 1.00 1.00 C ATOM 635 CG LYS A 42 0.003 -13.182 -7.483 1.00 1.00 C ATOM 636 CD LYS A 42 -1.234 -12.398 -7.926 1.00 1.00 C ATOM 637 CE LYS A 42 -2.497 -13.151 -7.502 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.558 -13.218 -6.014 1.00 1.00 N ATOM 0 H LYS A 42 1.728 -13.146 -5.450 1.00 1.00 H new ATOM 0 HA LYS A 42 2.570 -14.038 -8.055 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.234 -11.433 -7.171 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.291 -12.059 -8.807 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.057 -14.130 -8.018 1.00 1.00 H new ATOM 0 HG3 LYS A 42 -0.065 -13.419 -6.421 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.225 -11.403 -7.481 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.224 -12.264 -9.008 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -3.382 -12.647 -7.891 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.492 -14.157 -7.922 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.547 -13.326 -5.712 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -2.003 -14.032 -5.680 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.166 -12.343 -5.611 1.00 1.00 H new ATOM 652 N ARG A 43 4.535 -12.170 -6.536 1.00 1.00 N ATOM 653 CA ARG A 43 5.746 -11.362 -6.595 1.00 1.00 C ATOM 654 C ARG A 43 5.400 -9.911 -6.914 1.00 1.00 C ATOM 655 O ARG A 43 6.257 -9.135 -7.338 1.00 1.00 O ATOM 656 CB ARG A 43 6.695 -11.913 -7.664 1.00 1.00 C ATOM 657 CG ARG A 43 6.758 -13.437 -7.550 1.00 1.00 C ATOM 658 CD ARG A 43 7.141 -13.829 -6.121 1.00 1.00 C ATOM 659 NE ARG A 43 8.099 -12.874 -5.575 1.00 1.00 N ATOM 660 CZ ARG A 43 9.405 -13.016 -5.784 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.848 -14.018 -6.492 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.244 -12.150 -5.285 1.00 1.00 N ATOM 0 H ARG A 43 4.360 -12.607 -5.631 1.00 1.00 H new ATOM 0 HA ARG A 43 6.238 -11.403 -5.623 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.349 -11.626 -8.657 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.690 -11.486 -7.538 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.793 -13.872 -7.811 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.488 -13.835 -8.255 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.250 -13.860 -5.494 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.571 -14.831 -6.114 1.00 1.00 H new ATOM 0 HE ARG A 43 7.762 -12.085 -5.024 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.193 -14.693 -6.886 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.850 -14.126 -6.652 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.898 -11.364 -4.734 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.245 -12.259 -5.445 1.00 1.00 H new ATOM 676 N ASN A 44 4.138 -9.552 -6.702 1.00 1.00 N ATOM 677 CA ASN A 44 3.686 -8.191 -6.961 1.00 1.00 C ATOM 678 C ASN A 44 3.604 -7.405 -5.658 1.00 1.00 C ATOM 679 O ASN A 44 3.480 -7.986 -4.579 1.00 1.00 O ATOM 680 CB ASN A 44 2.310 -8.214 -7.635 1.00 1.00 C ATOM 681 CG ASN A 44 1.215 -8.033 -6.589 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.288 -8.612 -5.505 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.197 -7.260 -6.852 1.00 1.00 N ATOM 0 H ASN A 44 3.414 -10.181 -6.354 1.00 1.00 H new ATOM 0 HA ASN A 44 4.403 -7.707 -7.624 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.247 -7.421 -8.380 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.169 -9.158 -8.161 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.541 -7.134 -6.159 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.139 -6.781 -7.751 1.00 1.00 H new ATOM 690 N LEU A 45 3.680 -6.083 -5.762 1.00 1.00 N ATOM 691 CA LEU A 45 3.627 -5.229 -4.581 1.00 1.00 C ATOM 692 C LEU A 45 2.180 -4.979 -4.160 1.00 1.00 C ATOM 693 O LEU A 45 1.464 -4.205 -4.794 1.00 1.00 O ATOM 694 CB LEU A 45 4.316 -3.894 -4.871 1.00 1.00 C ATOM 695 CG LEU A 45 5.713 -4.154 -5.439 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.296 -2.849 -5.980 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.620 -4.696 -4.331 1.00 1.00 C ATOM 0 H LEU A 45 3.778 -5.582 -6.645 1.00 1.00 H new ATOM 0 HA LEU A 45 4.145 -5.736 -3.767 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.725 -3.314 -5.580 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.387 -3.303 -3.958 1.00 1.00 H new ATOM 0 HG LEU A 45 5.647 -4.884 -6.246 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.291 -3.035 -6.384 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.651 -2.461 -6.768 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.363 -2.119 -5.174 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.616 -4.882 -4.734 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.685 -3.966 -3.525 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.206 -5.627 -3.944 1.00 1.00 H new ATOM 709 N GLN A 46 1.759 -5.641 -3.086 1.00 1.00 N ATOM 710 CA GLN A 46 0.398 -5.482 -2.587 1.00 1.00 C ATOM 711 C GLN A 46 0.277 -4.207 -1.757 1.00 1.00 C ATOM 712 O GLN A 46 0.814 -4.120 -0.653 1.00 1.00 O ATOM 713 CB GLN A 46 0.012 -6.692 -1.733 1.00 1.00 C ATOM 714 CG GLN A 46 -0.198 -7.908 -2.638 1.00 1.00 C ATOM 715 CD GLN A 46 -1.421 -7.693 -3.523 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.361 -8.002 -4.789 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.459 -7.235 -3.048 1.00 1.00 N flip ATOM 0 H GLN A 46 2.336 -6.288 -2.548 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.277 -5.410 -3.440 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.794 -6.899 -1.003 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -0.899 -6.480 -1.173 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.685 -8.069 -3.256 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.330 -8.804 -2.032 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.504 -6.994 -2.058 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -3.275 -7.096 -3.644 1.00 1.00 H new ATOM 726 N CYS A 47 -0.432 -3.222 -2.297 1.00 1.00 N ATOM 727 CA CYS A 47 -0.615 -1.952 -1.602 1.00 1.00 C ATOM 728 C CYS A 47 -1.603 -2.104 -0.448 1.00 1.00 C ATOM 729 O CYS A 47 -2.815 -2.154 -0.659 1.00 1.00 O ATOM 730 CB CYS A 47 -1.129 -0.894 -2.580 1.00 1.00 C ATOM 731 SG CYS A 47 -0.219 -1.019 -4.139 1.00 1.00 S ATOM 0 H CYS A 47 -0.887 -3.277 -3.208 1.00 1.00 H new ATOM 0 HA CYS A 47 0.348 -1.640 -1.198 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.195 -1.035 -2.757 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.005 0.101 -2.153 1.00 1.00 H new ATOM 0 HG CYS A 47 0.765 -0.169 -4.137 1.00 1.00 H new ATOM 736 N ILE A 48 -1.077 -2.173 0.770 1.00 1.00 N ATOM 737 CA ILE A 48 -1.923 -2.303 1.950 1.00 1.00 C ATOM 738 C ILE A 48 -2.032 -0.970 2.682 1.00 1.00 C ATOM 739 O ILE A 48 -1.125 -0.578 3.417 1.00 1.00 O ATOM 740 CB ILE A 48 -1.347 -3.357 2.897 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.067 -4.646 2.118 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.355 -3.647 4.011 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.655 -5.750 3.092 1.00 1.00 C ATOM 0 H ILE A 48 -0.076 -2.141 0.965 1.00 1.00 H new ATOM 0 HA ILE A 48 -2.917 -2.611 1.625 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.419 -2.985 3.332 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -1.955 -4.949 1.563 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.276 -4.477 1.387 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.945 -4.398 4.686 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.557 -2.731 4.567 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.282 -4.019 3.575 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.456 -6.668 2.539 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.245 -5.446 3.627 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.460 -5.925 3.806 1.00 1.00 H new ATOM 755 N CYS A 49 -3.148 -0.276 2.477 1.00 1.00 N ATOM 756 CA CYS A 49 -3.363 1.017 3.121 1.00 1.00 C ATOM 757 C CYS A 49 -3.798 0.827 4.571 1.00 1.00 C ATOM 758 O CYS A 49 -4.756 0.107 4.854 1.00 1.00 O ATOM 759 CB CYS A 49 -4.433 1.802 2.365 1.00 1.00 C ATOM 760 SG CYS A 49 -3.916 2.032 0.645 1.00 1.00 S ATOM 0 H CYS A 49 -3.912 -0.584 1.875 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.425 1.572 3.105 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.383 1.269 2.402 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.592 2.770 2.840 1.00 1.00 H new ATOM 0 HG CYS A 49 -4.790 1.486 -0.148 1.00 1.00 H new ATOM 765 N ASP A 50 -3.082 1.473 5.487 1.00 1.00 N ATOM 766 CA ASP A 50 -3.401 1.366 6.909 1.00 1.00 C ATOM 767 C ASP A 50 -4.046 2.646 7.426 1.00 1.00 C ATOM 768 O ASP A 50 -3.701 3.744 6.990 1.00 1.00 O ATOM 769 CB ASP A 50 -2.129 1.104 7.713 1.00 1.00 C ATOM 770 CG ASP A 50 -1.270 2.364 7.735 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.839 3.444 7.773 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.057 2.233 7.721 1.00 1.00 O ATOM 0 H ASP A 50 -2.284 2.071 5.274 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.101 0.539 7.029 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.384 0.808 8.730 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.571 0.279 7.271 1.00 1.00 H new ATOM 777 N TYR A 51 -4.971 2.500 8.370 1.00 1.00 N ATOM 778 CA TYR A 51 -5.630 3.660 8.961 1.00 1.00 C ATOM 779 C TYR A 51 -5.196 3.831 10.410 1.00 1.00 C ATOM 780 O TYR A 51 -5.755 3.206 11.309 1.00 1.00 O ATOM 781 CB TYR A 51 -7.154 3.506 8.913 1.00 1.00 C ATOM 782 CG TYR A 51 -7.643 3.693 7.500 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.194 2.841 6.486 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.554 4.716 7.203 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.653 3.011 5.175 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.014 4.886 5.892 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.563 4.032 4.878 1.00 1.00 C ATOM 788 OH TYR A 51 -9.016 4.199 3.586 1.00 1.00 O ATOM 0 H TYR A 51 -5.279 1.600 8.739 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.341 4.538 8.383 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.441 2.520 9.279 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.623 4.239 9.570 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.493 2.052 6.715 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.901 5.374 7.986 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.305 2.354 4.392 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.716 5.674 5.663 1.00 1.00 H new ATOM 0 HH TYR A 51 -8.316 4.621 3.046 1.00 1.00 H new ATOM 798 N CYS A 52 -4.203 4.682 10.631 1.00 1.00 N ATOM 799 CA CYS A 52 -3.725 4.946 11.984 1.00 1.00 C ATOM 800 C CYS A 52 -2.824 3.823 12.494 1.00 1.00 C ATOM 801 O CYS A 52 -1.635 4.031 12.737 1.00 1.00 O ATOM 802 CB CYS A 52 -4.919 5.108 12.922 1.00 1.00 C ATOM 803 SG CYS A 52 -6.246 5.984 12.057 1.00 1.00 S ATOM 0 H CYS A 52 -3.715 5.198 9.899 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.137 5.863 11.960 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.269 4.131 13.255 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -4.623 5.661 13.813 1.00 1.00 H new ATOM 0 HG CYS A 52 -7.265 6.122 12.852 1.00 1.00 H new ATOM 808 N GLU A 53 -3.398 2.637 12.673 1.00 1.00 N ATOM 809 CA GLU A 53 -2.631 1.494 13.162 1.00 1.00 C ATOM 810 C GLU A 53 -1.778 0.893 12.052 1.00 1.00 C ATOM 811 O GLU A 53 -2.301 0.357 11.074 1.00 1.00 O ATOM 812 CB GLU A 53 -3.578 0.428 13.717 1.00 1.00 C ATOM 813 CG GLU A 53 -4.394 1.019 14.870 1.00 1.00 C ATOM 814 CD GLU A 53 -3.475 1.367 16.034 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.368 0.853 16.064 1.00 1.00 O ATOM 816 OE2 GLU A 53 -3.890 2.143 16.880 1.00 1.00 O ATOM 0 H GLU A 53 -4.382 2.442 12.489 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.970 1.843 13.955 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.244 0.073 12.931 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -3.008 -0.434 14.065 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.922 1.911 14.533 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -5.151 0.305 15.194 1.00 1.00 H new