USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 465 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 33 ASN : amide:sc= -1.85 K(o=-2.9,f=-11!) USER MOD Set 1.2: A 34 GLN : amide:sc= -1.07 K(o=-2.9,f=-4.6!) USER MOD Set 2.1: A 14 TYR OH : rot -72:sc= 1.04 USER MOD Set 2.2: A 24 HIS :FLIP no HD1:sc= 0.865 F(o=-1.4,f=1.9) USER MOD Set 3.1: A 7 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.213) USER MOD Set 3.2: A 9 SER OG : rot 180:sc= -0.747 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0247) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.342 K(o=-0.34,f=-2.8!) USER MOD Single : A 26 ASN : amide:sc= -0.531 X(o=-0.53,f=-0.2) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0347 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 114:sc= 1.56 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 20:sc= 0.165 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -139:sc= -1.8! USER MOD Single : A 57 THR OG1 : rot 46:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN :FLIP amide:sc= -1.85! C(o=-2.8!,f=-1.9!) USER MOD Single : A 63 LYS NZ :NH3+ -147:sc= -0.264 (180deg=-1.11!) USER MOD Single : A 64 SER OG : rot 180:sc= -1.54! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.640 9.749 8.979 1.00 0.00 N ATOM 2 CA LYS A 1 -1.585 8.663 8.595 1.00 0.00 C ATOM 3 C LYS A 1 -0.814 7.518 7.933 1.00 0.00 C ATOM 4 O LYS A 1 0.074 7.735 7.133 1.00 0.00 O ATOM 5 CB LYS A 1 -2.622 9.212 7.613 1.00 0.00 C ATOM 6 CG LYS A 1 -3.925 8.430 7.762 1.00 0.00 C ATOM 7 CD LYS A 1 -5.040 9.142 6.993 1.00 0.00 C ATOM 8 CE LYS A 1 -4.705 9.157 5.499 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.353 10.544 5.087 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.167 10.525 9.428 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.064 9.376 9.647 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.157 10.105 8.130 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.088 8.291 9.488 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.796 10.271 7.805 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.251 9.130 6.591 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.798 7.416 7.383 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.192 8.346 8.815 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.991 8.635 7.158 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.155 10.162 7.360 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.874 8.483 5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.556 8.798 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.964 10.531 4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.205 11.139 5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.644 10.931 5.742 1.00 0.00 H new ATOM 25 N GLU A 2 -1.147 6.300 8.263 1.00 0.00 N ATOM 26 CA GLU A 2 -0.435 5.139 7.655 1.00 0.00 C ATOM 27 C GLU A 2 -1.306 3.890 7.791 1.00 0.00 C ATOM 28 O GLU A 2 -2.382 3.935 8.353 1.00 0.00 O ATOM 29 CB GLU A 2 0.891 4.918 8.387 1.00 0.00 C ATOM 30 CG GLU A 2 0.612 4.443 9.815 1.00 0.00 C ATOM 31 CD GLU A 2 1.916 4.434 10.618 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.228 5.452 11.214 1.00 0.00 O ATOM 33 OE2 GLU A 2 2.579 3.409 10.623 1.00 0.00 O ATOM 0 H GLU A 2 -1.882 6.058 8.928 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.240 5.337 6.601 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.492 4.179 7.857 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.467 5.843 8.406 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.116 5.100 10.292 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.177 3.444 9.798 1.00 0.00 H new ATOM 40 N GLY A 3 -0.853 2.771 7.288 1.00 0.00 N ATOM 41 CA GLY A 3 -1.670 1.532 7.404 1.00 0.00 C ATOM 42 C GLY A 3 -1.262 0.534 6.324 1.00 0.00 C ATOM 43 O GLY A 3 -0.231 -0.103 6.408 1.00 0.00 O ATOM 0 H GLY A 3 0.040 2.664 6.806 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.535 1.088 8.390 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.728 1.774 7.306 1.00 0.00 H new ATOM 47 N TYR A 4 -2.070 0.385 5.314 1.00 0.00 N ATOM 48 CA TYR A 4 -1.738 -0.581 4.234 1.00 0.00 C ATOM 49 C TYR A 4 -2.057 0.036 2.872 1.00 0.00 C ATOM 50 O TYR A 4 -3.068 0.688 2.696 1.00 0.00 O ATOM 51 CB TYR A 4 -2.574 -1.848 4.421 1.00 0.00 C ATOM 52 CG TYR A 4 -1.972 -2.698 5.515 1.00 0.00 C ATOM 53 CD1 TYR A 4 -0.651 -3.143 5.402 1.00 0.00 C ATOM 54 CD2 TYR A 4 -2.735 -3.046 6.640 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.089 -3.937 6.410 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.172 -3.839 7.651 1.00 0.00 C ATOM 57 CZ TYR A 4 -0.847 -4.285 7.532 1.00 0.00 C ATOM 58 OH TYR A 4 -0.290 -5.068 8.523 1.00 0.00 O ATOM 0 H TYR A 4 -2.947 0.891 5.190 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.677 -0.825 4.280 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.600 -1.584 4.676 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.612 -2.411 3.489 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.063 -2.874 4.537 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.755 -2.703 6.728 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.931 -4.281 6.320 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.757 -4.106 8.519 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.950 -5.216 9.232 1.00 0.00 H new ATOM 68 N LEU A 5 -1.209 -0.174 1.904 1.00 0.00 N ATOM 69 CA LEU A 5 -1.470 0.387 0.556 1.00 0.00 C ATOM 70 C LEU A 5 -2.595 -0.409 -0.098 1.00 0.00 C ATOM 71 O LEU A 5 -2.545 -1.620 -0.175 1.00 0.00 O ATOM 72 CB LEU A 5 -0.206 0.285 -0.301 1.00 0.00 C ATOM 73 CG LEU A 5 0.770 1.395 0.092 1.00 0.00 C ATOM 74 CD1 LEU A 5 2.065 1.236 -0.704 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.143 2.759 -0.216 1.00 0.00 C ATOM 0 H LEU A 5 -0.346 -0.711 1.992 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.757 1.435 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.261 -0.690 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.462 0.369 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 5 0.988 1.329 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.762 2.026 -0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.510 0.265 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.847 1.303 -1.770 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.838 3.551 0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.074 2.827 -1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.781 2.871 0.351 1.00 0.00 H new ATOM 87 N VAL A 6 -3.608 0.255 -0.559 1.00 0.00 N ATOM 88 CA VAL A 6 -4.739 -0.467 -1.196 1.00 0.00 C ATOM 89 C VAL A 6 -4.423 -0.703 -2.682 1.00 0.00 C ATOM 90 O VAL A 6 -3.535 -0.090 -3.241 1.00 0.00 O ATOM 91 CB VAL A 6 -6.013 0.375 -1.043 1.00 0.00 C ATOM 92 CG1 VAL A 6 -5.991 1.077 0.314 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.086 1.433 -2.154 1.00 0.00 C ATOM 0 H VAL A 6 -3.705 1.270 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.889 -1.434 -0.715 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.882 -0.279 -1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.894 1.677 0.428 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.948 0.332 1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.116 1.724 0.375 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.994 2.024 -2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.216 2.087 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.099 0.940 -3.126 1.00 0.00 H new ATOM 103 N LYS A 7 -5.139 -1.587 -3.320 1.00 0.00 N ATOM 104 CA LYS A 7 -4.878 -1.860 -4.757 1.00 0.00 C ATOM 105 C LYS A 7 -5.634 -0.850 -5.615 1.00 0.00 C ATOM 106 O LYS A 7 -6.715 -0.413 -5.273 1.00 0.00 O ATOM 107 CB LYS A 7 -5.355 -3.272 -5.096 1.00 0.00 C ATOM 108 CG LYS A 7 -4.412 -3.899 -6.122 1.00 0.00 C ATOM 109 CD LYS A 7 -4.224 -5.380 -5.797 1.00 0.00 C ATOM 110 CE LYS A 7 -4.347 -6.202 -7.076 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.786 -6.353 -7.433 1.00 0.00 N ATOM 0 H LYS A 7 -5.895 -2.132 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.810 -1.775 -4.956 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.385 -3.883 -4.194 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.370 -3.239 -5.492 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.820 -3.784 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.450 -3.387 -6.109 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.247 -5.542 -5.341 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.972 -5.702 -5.072 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.809 -5.713 -7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.891 -7.182 -6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.991 -7.353 -7.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.376 -6.029 -6.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.996 -5.782 -8.277 1.00 0.00 H new ATOM 125 N LYS A 8 -5.079 -0.480 -6.732 1.00 0.00 N ATOM 126 CA LYS A 8 -5.769 0.495 -7.612 1.00 0.00 C ATOM 127 C LYS A 8 -6.958 -0.190 -8.289 1.00 0.00 C ATOM 128 O LYS A 8 -7.781 0.447 -8.915 1.00 0.00 O ATOM 129 CB LYS A 8 -4.792 0.999 -8.672 1.00 0.00 C ATOM 130 CG LYS A 8 -3.435 1.271 -8.022 1.00 0.00 C ATOM 131 CD LYS A 8 -3.634 2.132 -6.775 1.00 0.00 C ATOM 132 CE LYS A 8 -2.714 3.352 -6.842 1.00 0.00 C ATOM 133 NZ LYS A 8 -2.040 3.540 -5.526 1.00 0.00 N ATOM 0 H LYS A 8 -4.177 -0.812 -7.073 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.126 1.338 -7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.686 0.260 -9.466 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.176 1.909 -9.133 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.952 0.331 -7.755 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.777 1.779 -8.727 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.674 2.451 -6.703 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.417 1.549 -5.880 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.970 3.217 -7.627 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.290 4.241 -7.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.414 4.370 -5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.757 3.687 -4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.478 2.695 -5.300 1.00 0.00 H new ATOM 147 N SER A 9 -7.057 -1.488 -8.164 1.00 0.00 N ATOM 148 CA SER A 9 -8.196 -2.213 -8.794 1.00 0.00 C ATOM 149 C SER A 9 -9.492 -1.448 -8.525 1.00 0.00 C ATOM 150 O SER A 9 -10.125 -0.944 -9.430 1.00 0.00 O ATOM 151 CB SER A 9 -8.301 -3.616 -8.198 1.00 0.00 C ATOM 152 OG SER A 9 -8.221 -3.528 -6.781 1.00 0.00 O ATOM 0 H SER A 9 -6.398 -2.075 -7.653 1.00 0.00 H new ATOM 0 HA SER A 9 -8.031 -2.288 -9.869 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.242 -4.080 -8.493 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.500 -4.248 -8.581 1.00 0.00 H new ATOM 0 HG SER A 9 -8.290 -4.425 -6.393 1.00 0.00 H new ATOM 158 N ASP A 10 -9.892 -1.357 -7.283 1.00 0.00 N ATOM 159 CA ASP A 10 -11.148 -0.623 -6.961 1.00 0.00 C ATOM 160 C ASP A 10 -11.224 -0.363 -5.450 1.00 0.00 C ATOM 161 O ASP A 10 -12.266 -0.491 -4.841 1.00 0.00 O ATOM 162 CB ASP A 10 -12.353 -1.459 -7.400 1.00 0.00 C ATOM 163 CG ASP A 10 -12.142 -2.920 -6.994 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.318 -3.574 -7.613 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.809 -3.359 -6.073 1.00 0.00 O ATOM 0 H ASP A 10 -9.404 -1.758 -6.482 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.155 0.331 -7.489 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.263 -1.072 -6.942 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.484 -1.387 -8.480 1.00 0.00 H new ATOM 170 N GLY A 11 -10.128 0.011 -4.845 1.00 0.00 N ATOM 171 CA GLY A 11 -10.139 0.288 -3.378 1.00 0.00 C ATOM 172 C GLY A 11 -10.220 -1.026 -2.595 1.00 0.00 C ATOM 173 O GLY A 11 -11.279 -1.442 -2.172 1.00 0.00 O ATOM 0 H GLY A 11 -9.225 0.137 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.238 0.833 -3.096 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.988 0.923 -3.126 1.00 0.00 H new ATOM 177 N CYS A 12 -9.107 -1.679 -2.400 1.00 0.00 N ATOM 178 CA CYS A 12 -9.113 -2.963 -1.642 1.00 0.00 C ATOM 179 C CYS A 12 -7.756 -3.156 -0.965 1.00 0.00 C ATOM 180 O CYS A 12 -6.869 -2.346 -1.102 1.00 0.00 O ATOM 181 CB CYS A 12 -9.368 -4.114 -2.609 1.00 0.00 C ATOM 182 SG CYS A 12 -11.120 -4.568 -2.549 1.00 0.00 S ATOM 0 H CYS A 12 -8.191 -1.378 -2.734 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.897 -2.941 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.091 -3.822 -3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.749 -4.971 -2.344 1.00 0.00 H new ATOM 187 N LYS A 13 -7.584 -4.217 -0.230 1.00 0.00 N ATOM 188 CA LYS A 13 -6.279 -4.437 0.443 1.00 0.00 C ATOM 189 C LYS A 13 -5.273 -4.995 -0.555 1.00 0.00 C ATOM 190 O LYS A 13 -5.620 -5.411 -1.643 1.00 0.00 O ATOM 191 CB LYS A 13 -6.455 -5.442 1.575 1.00 0.00 C ATOM 192 CG LYS A 13 -6.452 -4.715 2.912 1.00 0.00 C ATOM 193 CD LYS A 13 -7.318 -5.490 3.896 1.00 0.00 C ATOM 194 CE LYS A 13 -6.482 -5.863 5.127 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.944 -5.076 6.306 1.00 0.00 N ATOM 0 H LYS A 13 -8.288 -4.937 -0.067 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.918 -3.488 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.391 -5.987 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.652 -6.178 1.549 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.434 -4.629 3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.834 -3.701 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.176 -4.888 4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.709 -6.390 3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.574 -6.930 5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.427 -5.665 4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.375 -5.331 7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.834 -4.061 6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.945 -5.286 6.493 1.00 0.00 H new ATOM 209 N TYR A 14 -4.026 -5.008 -0.186 1.00 0.00 N ATOM 210 CA TYR A 14 -2.985 -5.534 -1.079 1.00 0.00 C ATOM 211 C TYR A 14 -2.267 -6.671 -0.350 1.00 0.00 C ATOM 212 O TYR A 14 -1.607 -6.457 0.644 1.00 0.00 O ATOM 213 CB TYR A 14 -2.019 -4.404 -1.374 1.00 0.00 C ATOM 214 CG TYR A 14 -1.525 -4.503 -2.794 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.780 -5.612 -3.201 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.816 -3.480 -3.704 1.00 0.00 C ATOM 217 CE1 TYR A 14 -0.322 -5.702 -4.521 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.358 -3.567 -5.024 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.611 -4.678 -5.432 1.00 0.00 C ATOM 220 OH TYR A 14 -0.160 -4.764 -6.735 1.00 0.00 O ATOM 0 H TYR A 14 -3.687 -4.668 0.714 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.403 -5.912 -2.012 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.511 -3.444 -1.218 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.176 -4.446 -0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.557 -6.400 -2.497 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.394 -2.624 -3.388 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.253 -6.560 -4.836 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.581 -2.778 -5.727 1.00 0.00 H new ATOM 0 HH TYR A 14 0.809 -4.616 -6.756 1.00 0.00 H new ATOM 230 N ASP A 15 -2.419 -7.884 -0.810 1.00 0.00 N ATOM 231 CA ASP A 15 -1.770 -9.030 -0.104 1.00 0.00 C ATOM 232 C ASP A 15 -0.346 -9.255 -0.612 1.00 0.00 C ATOM 233 O ASP A 15 0.064 -8.748 -1.636 1.00 0.00 O ATOM 234 CB ASP A 15 -2.616 -10.299 -0.317 1.00 0.00 C ATOM 235 CG ASP A 15 -1.747 -11.563 -0.202 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.497 -11.987 0.914 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.348 -12.081 -1.233 1.00 0.00 O ATOM 0 H ASP A 15 -2.960 -8.131 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.711 -8.800 0.960 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.417 -10.335 0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.088 -10.266 -1.299 1.00 0.00 H new ATOM 242 N CYS A 16 0.398 -10.033 0.120 1.00 0.00 N ATOM 243 CA CYS A 16 1.800 -10.339 -0.264 1.00 0.00 C ATOM 244 C CYS A 16 2.259 -11.594 0.499 1.00 0.00 C ATOM 245 O CYS A 16 2.460 -11.568 1.697 1.00 0.00 O ATOM 246 CB CYS A 16 2.693 -9.147 0.088 1.00 0.00 C ATOM 247 SG CYS A 16 2.690 -8.866 1.880 1.00 0.00 S ATOM 0 H CYS A 16 0.087 -10.477 0.984 1.00 0.00 H new ATOM 0 HA CYS A 16 1.868 -10.523 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.711 -9.332 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.339 -8.254 -0.428 1.00 0.00 H new ATOM 252 N PHE A 17 2.404 -12.698 -0.185 1.00 0.00 N ATOM 253 CA PHE A 17 2.825 -13.955 0.504 1.00 0.00 C ATOM 254 C PHE A 17 4.326 -13.918 0.812 1.00 0.00 C ATOM 255 O PHE A 17 4.754 -14.280 1.889 1.00 0.00 O ATOM 256 CB PHE A 17 2.516 -15.153 -0.395 1.00 0.00 C ATOM 257 CG PHE A 17 3.154 -16.395 0.183 1.00 0.00 C ATOM 258 CD1 PHE A 17 2.670 -16.942 1.378 1.00 0.00 C ATOM 259 CD2 PHE A 17 4.230 -16.999 -0.476 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.262 -18.092 1.914 1.00 0.00 C ATOM 261 CE2 PHE A 17 4.824 -18.150 0.059 1.00 0.00 C ATOM 262 CZ PHE A 17 4.339 -18.696 1.253 1.00 0.00 C ATOM 0 H PHE A 17 2.250 -12.785 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 17 2.277 -14.046 1.442 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.438 -15.290 -0.478 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.893 -14.973 -1.402 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.839 -16.476 1.887 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.603 -16.578 -1.398 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.889 -18.513 2.836 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.655 -18.615 -0.450 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.796 -19.584 1.665 1.00 0.00 H new ATOM 272 N TRP A 18 5.131 -13.492 -0.123 1.00 0.00 N ATOM 273 CA TRP A 18 6.599 -13.445 0.129 1.00 0.00 C ATOM 274 C TRP A 18 6.919 -12.296 1.086 1.00 0.00 C ATOM 275 O TRP A 18 6.779 -11.137 0.748 1.00 0.00 O ATOM 276 CB TRP A 18 7.339 -13.232 -1.194 1.00 0.00 C ATOM 277 CG TRP A 18 8.801 -13.470 -1.001 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.771 -12.671 -1.479 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.474 -14.560 -0.299 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.002 -13.187 -1.110 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.869 -14.350 -0.381 1.00 0.00 C ATOM 282 CE3 TRP A 18 9.016 -15.694 0.398 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.779 -15.230 0.203 1.00 0.00 C ATOM 284 CZ3 TRP A 18 9.932 -16.585 0.987 1.00 0.00 C ATOM 285 CH2 TRP A 18 11.311 -16.349 0.890 1.00 0.00 C ATOM 0 H TRP A 18 4.837 -13.176 -1.047 1.00 0.00 H new ATOM 0 HA TRP A 18 6.919 -14.386 0.576 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.948 -13.910 -1.953 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.171 -12.218 -1.556 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.615 -11.772 -2.057 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.897 -12.759 -1.348 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.956 -15.881 0.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.840 -15.046 0.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.571 -17.455 1.516 1.00 0.00 H new ATOM 0 HH2 TRP A 18 12.010 -17.034 1.347 1.00 0.00 H new ATOM 296 N LEU A 19 7.352 -12.606 2.280 1.00 0.00 N ATOM 297 CA LEU A 19 7.684 -11.526 3.253 1.00 0.00 C ATOM 298 C LEU A 19 9.098 -11.017 2.976 1.00 0.00 C ATOM 299 O LEU A 19 9.952 -11.751 2.522 1.00 0.00 O ATOM 300 CB LEU A 19 7.626 -12.079 4.681 1.00 0.00 C ATOM 301 CG LEU A 19 6.172 -12.330 5.086 1.00 0.00 C ATOM 302 CD1 LEU A 19 6.130 -12.868 6.518 1.00 0.00 C ATOM 303 CD2 LEU A 19 5.387 -11.020 5.016 1.00 0.00 C ATOM 0 H LEU A 19 7.489 -13.557 2.622 1.00 0.00 H new ATOM 0 HA LEU A 19 6.966 -10.713 3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.195 -13.007 4.744 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.088 -11.374 5.372 1.00 0.00 H new ATOM 0 HG LEU A 19 5.727 -13.057 4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.095 -13.048 6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.690 -13.802 6.572 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.575 -12.138 7.194 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.352 -11.200 5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.832 -10.293 5.695 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.417 -10.632 3.998 1.00 0.00 H new ATOM 315 N GLY A 20 9.358 -9.769 3.252 1.00 0.00 N ATOM 316 CA GLY A 20 10.726 -9.225 3.009 1.00 0.00 C ATOM 317 C GLY A 20 10.663 -8.077 2.001 1.00 0.00 C ATOM 318 O GLY A 20 9.843 -7.187 2.109 1.00 0.00 O ATOM 0 H GLY A 20 8.686 -9.104 3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.158 -8.873 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.378 -10.014 2.634 1.00 0.00 H new ATOM 322 N LYS A 21 11.531 -8.087 1.024 1.00 0.00 N ATOM 323 CA LYS A 21 11.529 -6.992 0.013 1.00 0.00 C ATOM 324 C LYS A 21 10.680 -7.393 -1.194 1.00 0.00 C ATOM 325 O LYS A 21 11.185 -7.903 -2.174 1.00 0.00 O ATOM 326 CB LYS A 21 12.964 -6.724 -0.454 1.00 0.00 C ATOM 327 CG LYS A 21 13.940 -6.985 0.697 1.00 0.00 C ATOM 328 CD LYS A 21 14.709 -8.283 0.431 1.00 0.00 C ATOM 329 CE LYS A 21 15.553 -8.641 1.657 1.00 0.00 C ATOM 330 NZ LYS A 21 16.023 -10.052 1.545 1.00 0.00 N ATOM 0 H LYS A 21 12.240 -8.806 0.883 1.00 0.00 H new ATOM 0 HA LYS A 21 11.111 -6.094 0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.206 -7.365 -1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.058 -5.694 -0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.635 -6.151 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.397 -7.058 1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.012 -9.091 0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.350 -8.165 -0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 21 16.407 -7.967 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.965 -8.514 2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.596 -10.294 2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.202 -10.688 1.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.599 -10.159 0.686 1.00 0.00 H new ATOM 344 N ASN A 22 9.398 -7.156 -1.144 1.00 0.00 N ATOM 345 CA ASN A 22 8.539 -7.514 -2.306 1.00 0.00 C ATOM 346 C ASN A 22 8.870 -6.567 -3.460 1.00 0.00 C ATOM 347 O ASN A 22 9.580 -5.597 -3.288 1.00 0.00 O ATOM 348 CB ASN A 22 7.065 -7.369 -1.924 1.00 0.00 C ATOM 349 CG ASN A 22 6.209 -8.273 -2.817 1.00 0.00 C ATOM 350 OD1 ASN A 22 6.690 -9.253 -3.352 1.00 0.00 O ATOM 351 ND2 ASN A 22 4.949 -7.982 -3.000 1.00 0.00 N ATOM 0 H ASN A 22 8.911 -6.733 -0.354 1.00 0.00 H new ATOM 0 HA ASN A 22 8.723 -8.546 -2.604 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.923 -7.636 -0.877 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.751 -6.331 -2.034 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.369 -8.577 -3.592 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.545 -7.160 -2.551 1.00 0.00 H new ATOM 358 N GLU A 23 8.373 -6.837 -4.633 1.00 0.00 N ATOM 359 CA GLU A 23 8.683 -5.943 -5.787 1.00 0.00 C ATOM 360 C GLU A 23 7.555 -4.925 -5.988 1.00 0.00 C ATOM 361 O GLU A 23 7.772 -3.835 -6.476 1.00 0.00 O ATOM 362 CB GLU A 23 8.834 -6.786 -7.056 1.00 0.00 C ATOM 363 CG GLU A 23 9.886 -6.154 -7.968 1.00 0.00 C ATOM 364 CD GLU A 23 10.602 -7.252 -8.758 1.00 0.00 C ATOM 365 OE1 GLU A 23 11.218 -8.098 -8.133 1.00 0.00 O ATOM 366 OE2 GLU A 23 10.519 -7.227 -9.974 1.00 0.00 O ATOM 0 H GLU A 23 7.769 -7.632 -4.845 1.00 0.00 H new ATOM 0 HA GLU A 23 9.611 -5.410 -5.582 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.127 -7.803 -6.796 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.879 -6.852 -7.577 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.414 -5.448 -8.652 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.606 -5.590 -7.375 1.00 0.00 H new ATOM 373 N HIS A 24 6.352 -5.275 -5.631 1.00 0.00 N ATOM 374 CA HIS A 24 5.213 -4.329 -5.823 1.00 0.00 C ATOM 375 C HIS A 24 5.141 -3.325 -4.665 1.00 0.00 C ATOM 376 O HIS A 24 5.121 -2.128 -4.870 1.00 0.00 O ATOM 377 CB HIS A 24 3.906 -5.123 -5.882 1.00 0.00 C ATOM 378 CG HIS A 24 3.418 -5.179 -7.302 1.00 0.00 C ATOM 379 ND1 HIS A 24 2.411 -4.512 -7.952 1.00 0.00 N flip ATOM 380 CD2 HIS A 24 3.992 -6.013 -8.250 1.00 0.00 C flip ATOM 381 CE1 HIS A 24 2.357 -4.924 -9.280 1.00 0.00 C flip ATOM 382 NE2 HIS A 24 3.329 -5.829 -9.407 1.00 0.00 N flip ATOM 0 H HIS A 24 6.106 -6.173 -5.215 1.00 0.00 H new ATOM 0 HA HIS A 24 5.365 -3.781 -6.753 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.063 -6.132 -5.500 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.155 -4.655 -5.246 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.820 -6.687 -8.089 1.00 0.00 H new ATOM 0 HE1 HIS A 24 1.674 -4.584 -10.045 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.543 -6.321 -10.274 1.00 0.00 H new ATOM 390 N CYS A 25 5.078 -3.802 -3.454 1.00 0.00 N ATOM 391 CA CYS A 25 4.977 -2.876 -2.285 1.00 0.00 C ATOM 392 C CYS A 25 6.220 -1.982 -2.186 1.00 0.00 C ATOM 393 O CYS A 25 6.169 -0.899 -1.635 1.00 0.00 O ATOM 394 CB CYS A 25 4.847 -3.702 -1.003 1.00 0.00 C ATOM 395 SG CYS A 25 4.962 -2.613 0.439 1.00 0.00 S ATOM 0 H CYS A 25 5.092 -4.795 -3.220 1.00 0.00 H new ATOM 0 HA CYS A 25 4.102 -2.240 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.895 -4.232 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.632 -4.457 -0.964 1.00 0.00 H new ATOM 400 N ASN A 26 7.335 -2.426 -2.690 1.00 0.00 N ATOM 401 CA ASN A 26 8.571 -1.597 -2.589 1.00 0.00 C ATOM 402 C ASN A 26 8.492 -0.382 -3.520 1.00 0.00 C ATOM 403 O ASN A 26 8.767 0.732 -3.118 1.00 0.00 O ATOM 404 CB ASN A 26 9.786 -2.446 -2.968 1.00 0.00 C ATOM 405 CG ASN A 26 10.929 -2.151 -1.995 1.00 0.00 C ATOM 406 OD1 ASN A 26 12.054 -1.942 -2.404 1.00 0.00 O ATOM 407 ND2 ASN A 26 10.684 -2.122 -0.712 1.00 0.00 N ATOM 0 H ASN A 26 7.447 -3.321 -3.165 1.00 0.00 H new ATOM 0 HA ASN A 26 8.667 -1.243 -1.562 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.529 -3.505 -2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.095 -2.224 -3.989 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.437 -1.924 -0.053 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.740 -2.297 -0.369 1.00 0.00 H new ATOM 414 N THR A 27 8.145 -0.581 -4.758 1.00 0.00 N ATOM 415 CA THR A 27 8.084 0.573 -5.703 1.00 0.00 C ATOM 416 C THR A 27 6.799 1.385 -5.494 1.00 0.00 C ATOM 417 O THR A 27 6.840 2.563 -5.201 1.00 0.00 O ATOM 418 CB THR A 27 8.119 0.050 -7.142 1.00 0.00 C ATOM 419 OG1 THR A 27 8.586 -1.293 -7.144 1.00 0.00 O ATOM 420 CG2 THR A 27 9.055 0.920 -7.982 1.00 0.00 C ATOM 0 H THR A 27 7.901 -1.487 -5.159 1.00 0.00 H new ATOM 0 HA THR A 27 8.940 1.221 -5.514 1.00 0.00 H new ATOM 0 HB THR A 27 7.116 0.087 -7.567 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.608 -1.630 -8.064 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.078 0.546 -9.006 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.695 1.949 -7.980 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.060 0.886 -7.560 1.00 0.00 H new ATOM 428 N GLU A 28 5.666 0.773 -5.671 1.00 0.00 N ATOM 429 CA GLU A 28 4.375 1.512 -5.519 1.00 0.00 C ATOM 430 C GLU A 28 4.391 2.431 -4.285 1.00 0.00 C ATOM 431 O GLU A 28 3.772 3.476 -4.285 1.00 0.00 O ATOM 432 CB GLU A 28 3.231 0.511 -5.381 1.00 0.00 C ATOM 433 CG GLU A 28 2.127 0.867 -6.375 1.00 0.00 C ATOM 434 CD GLU A 28 2.085 -0.182 -7.487 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.063 -0.899 -7.634 1.00 0.00 O ATOM 436 OE2 GLU A 28 1.078 -0.252 -8.171 1.00 0.00 O ATOM 0 H GLU A 28 5.572 -0.213 -5.916 1.00 0.00 H new ATOM 0 HA GLU A 28 4.236 2.131 -6.405 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.593 -0.500 -5.568 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.839 0.526 -4.364 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.164 0.911 -5.865 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.309 1.855 -6.799 1.00 0.00 H new ATOM 443 N CYS A 29 5.059 2.052 -3.230 1.00 0.00 N ATOM 444 CA CYS A 29 5.055 2.920 -2.011 1.00 0.00 C ATOM 445 C CYS A 29 6.168 3.975 -2.082 1.00 0.00 C ATOM 446 O CYS A 29 5.978 5.108 -1.684 1.00 0.00 O ATOM 447 CB CYS A 29 5.251 2.059 -0.764 1.00 0.00 C ATOM 448 SG CYS A 29 4.685 2.981 0.691 1.00 0.00 S ATOM 0 H CYS A 29 5.601 1.191 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 29 4.094 3.432 -1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.693 1.128 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.302 1.791 -0.654 1.00 0.00 H new ATOM 453 N LYS A 30 7.323 3.625 -2.572 1.00 0.00 N ATOM 454 CA LYS A 30 8.425 4.629 -2.641 1.00 0.00 C ATOM 455 C LYS A 30 8.413 5.319 -4.004 1.00 0.00 C ATOM 456 O LYS A 30 9.397 5.892 -4.427 1.00 0.00 O ATOM 457 CB LYS A 30 9.772 3.934 -2.431 1.00 0.00 C ATOM 458 CG LYS A 30 9.931 3.579 -0.951 1.00 0.00 C ATOM 459 CD LYS A 30 11.133 4.326 -0.372 1.00 0.00 C ATOM 460 CE LYS A 30 11.038 5.808 -0.735 1.00 0.00 C ATOM 461 NZ LYS A 30 11.479 6.634 0.426 1.00 0.00 N ATOM 0 H LYS A 30 7.553 2.696 -2.925 1.00 0.00 H new ATOM 0 HA LYS A 30 8.277 5.374 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.829 3.033 -3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.585 4.586 -2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.027 3.844 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.069 2.504 -0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.161 4.207 0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.059 3.904 -0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.661 6.021 -1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.013 6.062 -1.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.414 7.642 0.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.867 6.438 1.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.463 6.399 0.666 1.00 0.00 H new ATOM 475 N ALA A 31 7.307 5.279 -4.693 1.00 0.00 N ATOM 476 CA ALA A 31 7.244 5.947 -6.022 1.00 0.00 C ATOM 477 C ALA A 31 7.457 7.447 -5.835 1.00 0.00 C ATOM 478 O ALA A 31 7.647 7.925 -4.732 1.00 0.00 O ATOM 479 CB ALA A 31 5.876 5.705 -6.659 1.00 0.00 C ATOM 0 H ALA A 31 6.449 4.815 -4.395 1.00 0.00 H new ATOM 0 HA ALA A 31 8.018 5.539 -6.672 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.835 6.196 -7.631 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.718 4.634 -6.786 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.097 6.112 -6.014 1.00 0.00 H new ATOM 485 N LYS A 32 7.415 8.199 -6.899 1.00 0.00 N ATOM 486 CA LYS A 32 7.607 9.674 -6.767 1.00 0.00 C ATOM 487 C LYS A 32 6.249 10.340 -6.530 1.00 0.00 C ATOM 488 O LYS A 32 6.140 11.549 -6.482 1.00 0.00 O ATOM 489 CB LYS A 32 8.259 10.261 -8.039 1.00 0.00 C ATOM 490 CG LYS A 32 8.041 9.332 -9.238 1.00 0.00 C ATOM 491 CD LYS A 32 8.686 9.946 -10.484 1.00 0.00 C ATOM 492 CE LYS A 32 9.763 8.998 -11.026 1.00 0.00 C ATOM 493 NZ LYS A 32 9.279 8.359 -12.285 1.00 0.00 N ATOM 0 H LYS A 32 7.257 7.861 -7.849 1.00 0.00 H new ATOM 0 HA LYS A 32 8.269 9.867 -5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.835 11.242 -8.251 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.327 10.404 -7.873 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.475 8.353 -9.036 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.975 9.180 -9.405 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.928 10.126 -11.247 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.127 10.912 -10.239 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.684 9.549 -11.216 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.996 8.234 -10.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.010 7.716 -12.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.411 7.820 -12.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.078 9.094 -12.993 1.00 0.00 H new ATOM 507 N ASN A 33 5.214 9.559 -6.373 1.00 0.00 N ATOM 508 CA ASN A 33 3.866 10.143 -6.132 1.00 0.00 C ATOM 509 C ASN A 33 3.291 9.563 -4.838 1.00 0.00 C ATOM 510 O ASN A 33 2.115 9.691 -4.554 1.00 0.00 O ATOM 511 CB ASN A 33 2.945 9.797 -7.300 1.00 0.00 C ATOM 512 CG ASN A 33 3.068 8.307 -7.621 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.328 7.504 -6.745 1.00 0.00 O ATOM 514 ND2 ASN A 33 2.893 7.900 -8.848 1.00 0.00 N ATOM 0 H ASN A 33 5.246 8.540 -6.402 1.00 0.00 H new ATOM 0 HA ASN A 33 3.946 11.227 -6.044 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.913 10.042 -7.048 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.210 10.392 -8.174 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.974 6.908 -9.073 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.675 8.573 -9.582 1.00 0.00 H new ATOM 521 N GLN A 34 4.115 8.923 -4.051 1.00 0.00 N ATOM 522 CA GLN A 34 3.624 8.330 -2.776 1.00 0.00 C ATOM 523 C GLN A 34 4.552 8.738 -1.631 1.00 0.00 C ATOM 524 O GLN A 34 4.137 9.368 -0.678 1.00 0.00 O ATOM 525 CB GLN A 34 3.611 6.806 -2.894 1.00 0.00 C ATOM 526 CG GLN A 34 2.170 6.313 -3.022 1.00 0.00 C ATOM 527 CD GLN A 34 1.767 6.292 -4.497 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.432 5.683 -5.312 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.697 6.938 -4.879 1.00 0.00 N ATOM 0 H GLN A 34 5.108 8.786 -4.238 1.00 0.00 H new ATOM 0 HA GLN A 34 2.615 8.691 -2.575 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.191 6.494 -3.762 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.082 6.359 -2.018 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.077 5.315 -2.594 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.500 6.964 -2.460 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.139 7.449 -4.195 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.420 6.931 -5.861 1.00 0.00 H new ATOM 538 N GLY A 35 5.805 8.379 -1.711 1.00 0.00 N ATOM 539 CA GLY A 35 6.754 8.744 -0.619 1.00 0.00 C ATOM 540 C GLY A 35 7.068 7.500 0.215 1.00 0.00 C ATOM 541 O GLY A 35 8.171 6.992 0.193 1.00 0.00 O ATOM 0 H GLY A 35 6.212 7.850 -2.483 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.672 9.154 -1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.319 9.519 0.012 1.00 0.00 H new ATOM 545 N GLY A 36 6.097 7.004 0.938 1.00 0.00 N ATOM 546 CA GLY A 36 6.315 5.783 1.776 1.00 0.00 C ATOM 547 C GLY A 36 7.719 5.801 2.386 1.00 0.00 C ATOM 548 O GLY A 36 8.612 5.111 1.929 1.00 0.00 O ATOM 0 H GLY A 36 5.156 7.394 0.985 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.568 5.739 2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.187 4.888 1.167 1.00 0.00 H new ATOM 552 N SER A 37 7.924 6.573 3.416 1.00 0.00 N ATOM 553 CA SER A 37 9.272 6.619 4.049 1.00 0.00 C ATOM 554 C SER A 37 9.667 5.206 4.477 1.00 0.00 C ATOM 555 O SER A 37 10.832 4.864 4.530 1.00 0.00 O ATOM 556 CB SER A 37 9.232 7.533 5.274 1.00 0.00 C ATOM 557 OG SER A 37 8.310 7.009 6.220 1.00 0.00 O ATOM 0 H SER A 37 7.220 7.172 3.846 1.00 0.00 H new ATOM 0 HA SER A 37 10.001 7.007 3.337 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.224 7.608 5.719 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.937 8.541 4.981 1.00 0.00 H new ATOM 0 HG SER A 37 8.793 6.720 7.022 1.00 0.00 H new ATOM 563 N TYR A 38 8.701 4.382 4.776 1.00 0.00 N ATOM 564 CA TYR A 38 9.006 2.985 5.196 1.00 0.00 C ATOM 565 C TYR A 38 7.858 2.070 4.762 1.00 0.00 C ATOM 566 O TYR A 38 6.712 2.300 5.095 1.00 0.00 O ATOM 567 CB TYR A 38 9.151 2.926 6.717 1.00 0.00 C ATOM 568 CG TYR A 38 10.126 3.981 7.175 1.00 0.00 C ATOM 569 CD1 TYR A 38 11.494 3.820 6.938 1.00 0.00 C ATOM 570 CD2 TYR A 38 9.661 5.123 7.840 1.00 0.00 C ATOM 571 CE1 TYR A 38 12.398 4.799 7.363 1.00 0.00 C ATOM 572 CE2 TYR A 38 10.565 6.102 8.265 1.00 0.00 C ATOM 573 CZ TYR A 38 11.934 5.939 8.026 1.00 0.00 C ATOM 574 OH TYR A 38 12.826 6.903 8.446 1.00 0.00 O ATOM 0 H TYR A 38 7.709 4.617 4.747 1.00 0.00 H new ATOM 0 HA TYR A 38 9.937 2.659 4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 38 8.182 3.082 7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.499 1.939 7.021 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.853 2.939 6.426 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.604 5.247 8.025 1.00 0.00 H new ATOM 0 HE1 TYR A 38 13.455 4.674 7.179 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.207 6.983 8.777 1.00 0.00 H new ATOM 0 HH TYR A 38 12.339 7.629 8.888 1.00 0.00 H new ATOM 584 N GLY A 39 8.151 1.037 4.022 1.00 0.00 N ATOM 585 CA GLY A 39 7.070 0.116 3.573 1.00 0.00 C ATOM 586 C GLY A 39 7.639 -1.289 3.383 1.00 0.00 C ATOM 587 O GLY A 39 8.831 -1.506 3.473 1.00 0.00 O ATOM 0 H GLY A 39 9.090 0.791 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.266 0.097 4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.639 0.474 2.638 1.00 0.00 H new ATOM 591 N TYR A 40 6.796 -2.249 3.116 1.00 0.00 N ATOM 592 CA TYR A 40 7.289 -3.639 2.917 1.00 0.00 C ATOM 593 C TYR A 40 6.123 -4.612 3.007 1.00 0.00 C ATOM 594 O TYR A 40 4.982 -4.223 3.163 1.00 0.00 O ATOM 595 CB TYR A 40 8.312 -3.988 3.999 1.00 0.00 C ATOM 596 CG TYR A 40 7.897 -3.371 5.315 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.678 -3.733 5.906 1.00 0.00 C ATOM 598 CD2 TYR A 40 8.733 -2.443 5.946 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.299 -3.165 7.128 1.00 0.00 C ATOM 600 CE2 TYR A 40 8.354 -1.878 7.169 1.00 0.00 C ATOM 601 CZ TYR A 40 7.138 -2.239 7.760 1.00 0.00 C ATOM 602 OH TYR A 40 6.765 -1.682 8.966 1.00 0.00 O ATOM 0 H TYR A 40 5.787 -2.129 3.027 1.00 0.00 H new ATOM 0 HA TYR A 40 7.757 -3.711 1.935 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.390 -5.070 4.103 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.298 -3.624 3.711 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.032 -4.449 5.419 1.00 0.00 H new ATOM 0 HD2 TYR A 40 9.671 -2.163 5.489 1.00 0.00 H new ATOM 0 HE1 TYR A 40 5.359 -3.441 7.583 1.00 0.00 H new ATOM 0 HE2 TYR A 40 9.000 -1.163 7.657 1.00 0.00 H new ATOM 0 HH TYR A 40 6.085 -2.246 9.391 1.00 0.00 H new ATOM 612 N CYS A 41 6.400 -5.877 2.922 1.00 0.00 N ATOM 613 CA CYS A 41 5.311 -6.880 3.016 1.00 0.00 C ATOM 614 C CYS A 41 5.208 -7.349 4.466 1.00 0.00 C ATOM 615 O CYS A 41 6.025 -8.114 4.942 1.00 0.00 O ATOM 616 CB CYS A 41 5.617 -8.065 2.091 1.00 0.00 C ATOM 617 SG CYS A 41 4.525 -9.460 2.486 1.00 0.00 S ATOM 0 H CYS A 41 7.336 -6.261 2.791 1.00 0.00 H new ATOM 0 HA CYS A 41 4.364 -6.439 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.481 -7.769 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.659 -8.365 2.203 1.00 0.00 H new ATOM 622 N TYR A 42 4.215 -6.888 5.174 1.00 0.00 N ATOM 623 CA TYR A 42 4.056 -7.293 6.594 1.00 0.00 C ATOM 624 C TYR A 42 3.357 -8.634 6.650 1.00 0.00 C ATOM 625 O TYR A 42 3.351 -9.369 5.684 1.00 0.00 O ATOM 626 CB TYR A 42 3.227 -6.246 7.325 1.00 0.00 C ATOM 627 CG TYR A 42 3.958 -5.781 8.566 1.00 0.00 C ATOM 628 CD1 TYR A 42 4.809 -6.657 9.251 1.00 0.00 C ATOM 629 CD2 TYR A 42 3.786 -4.469 9.027 1.00 0.00 C ATOM 630 CE1 TYR A 42 5.488 -6.222 10.396 1.00 0.00 C ATOM 631 CE2 TYR A 42 4.462 -4.036 10.173 1.00 0.00 C ATOM 632 CZ TYR A 42 5.314 -4.913 10.857 1.00 0.00 C ATOM 633 OH TYR A 42 5.985 -4.482 11.984 1.00 0.00 O ATOM 0 H TYR A 42 3.504 -6.245 4.826 1.00 0.00 H new ATOM 0 HA TYR A 42 5.033 -7.374 7.071 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.035 -5.398 6.667 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.258 -6.664 7.599 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.942 -7.668 8.896 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.132 -3.792 8.498 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.146 -6.897 10.923 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.327 -3.026 10.530 1.00 0.00 H new ATOM 0 HH TYR A 42 5.752 -3.548 12.166 1.00 0.00 H new ATOM 643 N ALA A 43 2.773 -8.954 7.780 1.00 0.00 N ATOM 644 CA ALA A 43 2.051 -10.265 7.943 1.00 0.00 C ATOM 645 C ALA A 43 1.568 -10.766 6.596 1.00 0.00 C ATOM 646 O ALA A 43 1.872 -11.866 6.182 1.00 0.00 O ATOM 647 CB ALA A 43 0.851 -10.069 8.874 1.00 0.00 C ATOM 0 H ALA A 43 2.764 -8.359 8.608 1.00 0.00 H new ATOM 0 HA ALA A 43 2.735 -10.999 8.370 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.325 -11.016 8.995 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.198 -9.720 9.847 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.174 -9.331 8.444 1.00 0.00 H new ATOM 653 N PHE A 44 0.844 -9.952 5.904 1.00 0.00 N ATOM 654 CA PHE A 44 0.343 -10.344 4.558 1.00 0.00 C ATOM 655 C PHE A 44 -0.198 -9.109 3.837 1.00 0.00 C ATOM 656 O PHE A 44 -1.274 -9.131 3.273 1.00 0.00 O ATOM 657 CB PHE A 44 -0.769 -11.386 4.708 1.00 0.00 C ATOM 658 CG PHE A 44 -0.142 -12.735 4.948 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.704 -13.294 3.981 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.389 -13.419 6.143 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.301 -14.538 4.210 1.00 0.00 C ATOM 662 CE2 PHE A 44 0.209 -14.662 6.373 1.00 0.00 C ATOM 663 CZ PHE A 44 1.054 -15.223 5.406 1.00 0.00 C ATOM 0 H PHE A 44 0.570 -9.018 6.210 1.00 0.00 H new ATOM 0 HA PHE A 44 1.159 -10.773 3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.424 -11.122 5.538 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.386 -11.411 3.810 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.895 -12.765 3.059 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.041 -12.987 6.888 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.952 -14.970 3.465 1.00 0.00 H new ATOM 0 HE2 PHE A 44 0.020 -15.190 7.296 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.515 -16.184 5.583 1.00 0.00 H new ATOM 673 N ALA A 45 0.539 -8.025 3.844 1.00 0.00 N ATOM 674 CA ALA A 45 0.053 -6.799 3.150 1.00 0.00 C ATOM 675 C ALA A 45 1.224 -5.845 2.920 1.00 0.00 C ATOM 676 O ALA A 45 2.363 -6.202 3.101 1.00 0.00 O ATOM 677 CB ALA A 45 -1.014 -6.116 4.006 1.00 0.00 C ATOM 0 H ALA A 45 1.449 -7.939 4.297 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.381 -7.072 2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.369 -5.219 3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.849 -6.800 4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.586 -5.841 4.970 1.00 0.00 H new ATOM 683 N CYS A 46 0.953 -4.636 2.512 1.00 0.00 N ATOM 684 CA CYS A 46 2.064 -3.668 2.265 1.00 0.00 C ATOM 685 C CYS A 46 1.930 -2.466 3.207 1.00 0.00 C ATOM 686 O CYS A 46 1.348 -1.460 2.864 1.00 0.00 O ATOM 687 CB CYS A 46 2.008 -3.190 0.808 1.00 0.00 C ATOM 688 SG CYS A 46 3.126 -1.780 0.579 1.00 0.00 S ATOM 0 H CYS A 46 0.015 -4.275 2.339 1.00 0.00 H new ATOM 0 HA CYS A 46 3.018 -4.161 2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.291 -4.002 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.989 -2.903 0.549 1.00 0.00 H new ATOM 693 N TRP A 47 2.474 -2.563 4.390 1.00 0.00 N ATOM 694 CA TRP A 47 2.385 -1.426 5.351 1.00 0.00 C ATOM 695 C TRP A 47 3.097 -0.205 4.763 1.00 0.00 C ATOM 696 O TRP A 47 4.046 -0.333 4.015 1.00 0.00 O ATOM 697 CB TRP A 47 3.055 -1.821 6.670 1.00 0.00 C ATOM 698 CG TRP A 47 2.817 -0.756 7.690 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.694 0.222 8.011 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.644 -0.545 8.524 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.131 1.024 8.989 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.866 0.590 9.337 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.417 -1.222 8.650 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.907 1.038 10.244 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.552 -0.773 9.564 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.305 0.358 10.359 1.00 0.00 C ATOM 0 H TRP A 47 2.977 -3.382 4.733 1.00 0.00 H new ATOM 0 HA TRP A 47 1.338 -1.184 5.533 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.656 -2.772 7.022 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.125 -1.961 6.518 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.673 0.356 7.576 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.593 1.835 9.402 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.219 -2.092 8.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.102 1.907 10.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.490 -1.300 9.655 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.053 0.701 11.059 1.00 0.00 H new ATOM 717 N CYS A 48 2.650 0.979 5.093 1.00 0.00 N ATOM 718 CA CYS A 48 3.311 2.197 4.545 1.00 0.00 C ATOM 719 C CYS A 48 2.852 3.432 5.328 1.00 0.00 C ATOM 720 O CYS A 48 1.674 3.712 5.429 1.00 0.00 O ATOM 721 CB CYS A 48 2.934 2.354 3.072 1.00 0.00 C ATOM 722 SG CYS A 48 4.193 1.560 2.039 1.00 0.00 S ATOM 0 H CYS A 48 1.860 1.153 5.715 1.00 0.00 H new ATOM 0 HA CYS A 48 4.392 2.097 4.638 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.959 1.905 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.852 3.411 2.817 1.00 0.00 H new ATOM 727 N GLU A 49 3.777 4.176 5.880 1.00 0.00 N ATOM 728 CA GLU A 49 3.390 5.394 6.653 1.00 0.00 C ATOM 729 C GLU A 49 4.083 6.621 6.056 1.00 0.00 C ATOM 730 O GLU A 49 5.122 6.519 5.435 1.00 0.00 O ATOM 731 CB GLU A 49 3.817 5.230 8.115 1.00 0.00 C ATOM 732 CG GLU A 49 5.342 5.302 8.210 1.00 0.00 C ATOM 733 CD GLU A 49 5.749 6.542 9.010 1.00 0.00 C ATOM 734 OE1 GLU A 49 5.768 6.459 10.227 1.00 0.00 O ATOM 735 OE2 GLU A 49 6.038 7.554 8.392 1.00 0.00 O ATOM 0 H GLU A 49 4.779 3.993 5.829 1.00 0.00 H new ATOM 0 HA GLU A 49 2.309 5.526 6.602 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.366 6.011 8.727 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.462 4.276 8.504 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.729 4.404 8.691 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.777 5.342 7.211 1.00 0.00 H new ATOM 742 N GLY A 50 3.518 7.782 6.241 1.00 0.00 N ATOM 743 CA GLY A 50 4.146 9.013 5.685 1.00 0.00 C ATOM 744 C GLY A 50 3.501 9.359 4.342 1.00 0.00 C ATOM 745 O GLY A 50 4.133 9.906 3.461 1.00 0.00 O ATOM 0 H GLY A 50 2.649 7.931 6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.024 9.842 6.382 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.217 8.860 5.556 1.00 0.00 H new ATOM 749 N LEU A 51 2.243 9.043 4.180 1.00 0.00 N ATOM 750 CA LEU A 51 1.552 9.355 2.895 1.00 0.00 C ATOM 751 C LEU A 51 0.715 10.628 3.071 1.00 0.00 C ATOM 752 O LEU A 51 0.111 10.826 4.107 1.00 0.00 O ATOM 753 CB LEU A 51 0.630 8.193 2.518 1.00 0.00 C ATOM 754 CG LEU A 51 1.463 7.016 2.014 1.00 0.00 C ATOM 755 CD1 LEU A 51 2.244 7.436 0.767 1.00 0.00 C ATOM 756 CD2 LEU A 51 2.444 6.583 3.106 1.00 0.00 C ATOM 0 H LEU A 51 1.664 8.582 4.882 1.00 0.00 H new ATOM 0 HA LEU A 51 2.291 9.504 2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.040 7.889 3.383 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.073 8.509 1.748 1.00 0.00 H new ATOM 0 HG LEU A 51 0.803 6.185 1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.838 6.595 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.547 7.746 -0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.905 8.267 1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.039 5.743 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.103 7.415 3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.889 6.282 3.995 1.00 0.00 H new ATOM 768 N PRO A 52 0.702 11.458 2.055 1.00 0.00 N ATOM 769 CA PRO A 52 -0.058 12.711 2.091 1.00 0.00 C ATOM 770 C PRO A 52 -1.556 12.412 2.183 1.00 0.00 C ATOM 771 O PRO A 52 -1.970 11.269 2.205 1.00 0.00 O ATOM 772 CB PRO A 52 0.267 13.413 0.763 1.00 0.00 C ATOM 773 CG PRO A 52 1.225 12.478 -0.036 1.00 0.00 C ATOM 774 CD PRO A 52 1.438 11.207 0.809 1.00 0.00 C ATOM 0 HA PRO A 52 0.201 13.328 2.952 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.644 13.603 0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.737 14.379 0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.796 12.227 -1.006 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.176 12.976 -0.227 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.059 10.323 0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.497 11.033 1.003 1.00 0.00 H new ATOM 782 N GLU A 53 -2.373 13.428 2.227 1.00 0.00 N ATOM 783 CA GLU A 53 -3.840 13.196 2.306 1.00 0.00 C ATOM 784 C GLU A 53 -4.369 12.888 0.904 1.00 0.00 C ATOM 785 O GLU A 53 -5.388 12.245 0.739 1.00 0.00 O ATOM 786 CB GLU A 53 -4.533 14.449 2.854 1.00 0.00 C ATOM 787 CG GLU A 53 -3.738 14.998 4.045 1.00 0.00 C ATOM 788 CD GLU A 53 -4.587 14.904 5.315 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.599 15.582 5.377 1.00 0.00 O ATOM 790 OE2 GLU A 53 -4.210 14.157 6.202 1.00 0.00 O ATOM 0 H GLU A 53 -2.087 14.407 2.212 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.045 12.357 2.971 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.607 15.206 2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.550 14.208 3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.814 14.433 4.170 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.455 16.034 3.860 1.00 0.00 H new ATOM 797 N SER A 54 -3.676 13.335 -0.109 1.00 0.00 N ATOM 798 CA SER A 54 -4.127 13.065 -1.504 1.00 0.00 C ATOM 799 C SER A 54 -3.785 11.618 -1.876 1.00 0.00 C ATOM 800 O SER A 54 -4.313 11.069 -2.822 1.00 0.00 O ATOM 801 CB SER A 54 -3.417 14.025 -2.466 1.00 0.00 C ATOM 802 OG SER A 54 -3.732 13.668 -3.807 1.00 0.00 O ATOM 0 H SER A 54 -2.815 13.877 -0.030 1.00 0.00 H new ATOM 0 HA SER A 54 -5.204 13.214 -1.576 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.727 15.051 -2.269 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.339 13.983 -2.310 1.00 0.00 H new ATOM 0 HG SER A 54 -3.280 14.281 -4.424 1.00 0.00 H new ATOM 808 N THR A 55 -2.905 10.996 -1.135 1.00 0.00 N ATOM 809 CA THR A 55 -2.532 9.585 -1.445 1.00 0.00 C ATOM 810 C THR A 55 -3.641 8.644 -0.949 1.00 0.00 C ATOM 811 O THR A 55 -3.990 8.673 0.215 1.00 0.00 O ATOM 812 CB THR A 55 -1.222 9.239 -0.734 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.151 9.914 -1.374 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.986 7.727 -0.797 1.00 0.00 C ATOM 0 H THR A 55 -2.430 11.404 -0.330 1.00 0.00 H new ATOM 0 HA THR A 55 -2.407 9.469 -2.522 1.00 0.00 H new ATOM 0 HB THR A 55 -1.280 9.550 0.309 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.622 9.315 -1.438 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.052 7.483 -0.290 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.811 7.209 -0.307 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.927 7.411 -1.839 1.00 0.00 H new ATOM 822 N PRO A 56 -4.165 7.834 -1.842 1.00 0.00 N ATOM 823 CA PRO A 56 -5.230 6.890 -1.492 1.00 0.00 C ATOM 824 C PRO A 56 -4.735 5.914 -0.419 1.00 0.00 C ATOM 825 O PRO A 56 -3.822 5.143 -0.640 1.00 0.00 O ATOM 826 CB PRO A 56 -5.551 6.146 -2.799 1.00 0.00 C ATOM 827 CG PRO A 56 -4.615 6.720 -3.905 1.00 0.00 C ATOM 828 CD PRO A 56 -3.737 7.801 -3.248 1.00 0.00 C ATOM 0 HA PRO A 56 -6.110 7.389 -1.085 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.391 5.074 -2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.597 6.284 -3.072 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -3.997 5.931 -4.333 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -5.200 7.144 -4.721 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.678 7.555 -3.333 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.879 8.770 -3.727 1.00 0.00 H new ATOM 836 N THR A 57 -5.327 5.945 0.741 1.00 0.00 N ATOM 837 CA THR A 57 -4.889 5.023 1.824 1.00 0.00 C ATOM 838 C THR A 57 -6.112 4.509 2.579 1.00 0.00 C ATOM 839 O THR A 57 -6.956 5.276 2.998 1.00 0.00 O ATOM 840 CB THR A 57 -3.977 5.776 2.797 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.342 7.149 2.818 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.521 5.640 2.350 1.00 0.00 C ATOM 0 H THR A 57 -6.096 6.569 0.986 1.00 0.00 H new ATOM 0 HA THR A 57 -4.347 4.184 1.388 1.00 0.00 H new ATOM 0 HB THR A 57 -4.086 5.354 3.796 1.00 0.00 H new ATOM 0 HG1 THR A 57 -5.317 7.227 2.882 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.875 6.177 3.045 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.242 4.586 2.336 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.407 6.059 1.350 1.00 0.00 H new ATOM 850 N TYR A 58 -6.212 3.220 2.763 1.00 0.00 N ATOM 851 CA TYR A 58 -7.382 2.662 3.501 1.00 0.00 C ATOM 852 C TYR A 58 -7.652 3.538 4.739 1.00 0.00 C ATOM 853 O TYR A 58 -6.721 4.006 5.364 1.00 0.00 O ATOM 854 CB TYR A 58 -7.064 1.231 3.949 1.00 0.00 C ATOM 855 CG TYR A 58 -8.267 0.346 3.714 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.021 0.481 2.538 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.631 -0.608 4.672 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.134 -0.338 2.324 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.745 -1.427 4.456 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.497 -1.291 3.283 1.00 0.00 C ATOM 861 OH TYR A 58 -11.595 -2.098 3.070 1.00 0.00 O ATOM 0 H TYR A 58 -5.536 2.530 2.435 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.260 2.652 2.855 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.205 0.849 3.397 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.794 1.221 5.005 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.742 1.217 1.799 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -8.052 -0.712 5.578 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.714 -0.235 1.419 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.025 -2.164 5.194 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.708 -2.705 3.831 1.00 0.00 H new ATOM 871 N PRO A 59 -8.913 3.759 5.049 1.00 0.00 N ATOM 872 CA PRO A 59 -10.048 3.276 4.242 1.00 0.00 C ATOM 873 C PRO A 59 -10.082 3.983 2.882 1.00 0.00 C ATOM 874 O PRO A 59 -9.128 4.613 2.474 1.00 0.00 O ATOM 875 CB PRO A 59 -11.297 3.644 5.059 1.00 0.00 C ATOM 876 CG PRO A 59 -10.822 4.459 6.299 1.00 0.00 C ATOM 877 CD PRO A 59 -9.285 4.514 6.253 1.00 0.00 C ATOM 0 HA PRO A 59 -9.981 2.207 4.042 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.990 4.231 4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.829 2.746 5.372 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.243 5.464 6.281 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.162 3.987 7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.928 5.543 6.200 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.847 4.071 7.148 1.00 0.00 H new ATOM 885 N LEU A 60 -11.172 3.872 2.175 1.00 0.00 N ATOM 886 CA LEU A 60 -11.262 4.528 0.839 1.00 0.00 C ATOM 887 C LEU A 60 -12.652 5.167 0.654 1.00 0.00 C ATOM 888 O LEU A 60 -13.614 4.477 0.375 1.00 0.00 O ATOM 889 CB LEU A 60 -11.043 3.475 -0.249 1.00 0.00 C ATOM 890 CG LEU A 60 -9.810 3.843 -1.071 1.00 0.00 C ATOM 891 CD1 LEU A 60 -10.022 5.208 -1.726 1.00 0.00 C ATOM 892 CD2 LEU A 60 -8.588 3.905 -0.155 1.00 0.00 C ATOM 0 H LEU A 60 -12.004 3.356 2.463 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.501 5.305 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.912 2.492 0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.919 3.415 -0.894 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.650 3.090 -1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.142 5.471 -2.313 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.894 5.167 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.182 5.961 -0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.707 4.168 -0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -8.749 4.659 0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.435 2.933 0.314 1.00 0.00 H new ATOM 904 N PRO A 61 -12.715 6.474 0.816 1.00 0.00 N ATOM 905 CA PRO A 61 -13.974 7.218 0.670 1.00 0.00 C ATOM 906 C PRO A 61 -14.512 7.070 -0.760 1.00 0.00 C ATOM 907 O PRO A 61 -13.762 7.037 -1.716 1.00 0.00 O ATOM 908 CB PRO A 61 -13.607 8.682 0.958 1.00 0.00 C ATOM 909 CG PRO A 61 -12.085 8.724 1.290 1.00 0.00 C ATOM 910 CD PRO A 61 -11.544 7.290 1.159 1.00 0.00 C ATOM 0 HA PRO A 61 -14.751 6.853 1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -13.829 9.310 0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -14.193 9.068 1.792 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -11.562 9.395 0.608 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.923 9.104 2.298 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.778 7.226 0.386 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.087 6.954 2.090 1.00 0.00 H new ATOM 918 N ASN A 62 -15.804 6.979 -0.912 1.00 0.00 N ATOM 919 CA ASN A 62 -16.385 6.831 -2.274 1.00 0.00 C ATOM 920 C ASN A 62 -16.069 5.434 -2.806 1.00 0.00 C ATOM 921 O ASN A 62 -16.202 5.160 -3.982 1.00 0.00 O ATOM 922 CB ASN A 62 -15.782 7.881 -3.212 1.00 0.00 C ATOM 923 CG ASN A 62 -15.475 9.158 -2.427 1.00 0.00 C ATOM 924 OD1 ASN A 62 -14.244 9.594 -2.368 1.00 0.00 O flip ATOM 925 ND2 ASN A 62 -16.362 9.768 -1.862 1.00 0.00 N flip ATOM 0 H ASN A 62 -16.482 7.001 -0.151 1.00 0.00 H new ATOM 0 HA ASN A 62 -17.465 6.972 -2.225 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -14.870 7.495 -3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -16.476 8.099 -4.023 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -17.323 9.429 -1.907 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -16.145 10.619 -1.343 1.00 0.00 H new ATOM 932 N LYS A 63 -15.647 4.547 -1.946 1.00 0.00 N ATOM 933 CA LYS A 63 -15.319 3.169 -2.399 1.00 0.00 C ATOM 934 C LYS A 63 -15.287 2.234 -1.190 1.00 0.00 C ATOM 935 O LYS A 63 -15.336 2.668 -0.055 1.00 0.00 O ATOM 936 CB LYS A 63 -13.946 3.167 -3.076 1.00 0.00 C ATOM 937 CG LYS A 63 -14.100 3.558 -4.547 1.00 0.00 C ATOM 938 CD LYS A 63 -13.128 2.737 -5.399 1.00 0.00 C ATOM 939 CE LYS A 63 -11.833 3.525 -5.599 1.00 0.00 C ATOM 940 NZ LYS A 63 -12.121 4.767 -6.369 1.00 0.00 N ATOM 0 H LYS A 63 -15.516 4.719 -0.949 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.075 2.829 -3.107 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -13.279 3.866 -2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -13.492 2.179 -2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -15.125 3.383 -4.875 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.902 4.622 -4.674 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.915 1.785 -4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.579 2.507 -6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.395 3.777 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.103 2.916 -6.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.304 5.001 -6.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.958 4.618 -6.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.302 5.550 -5.709 1.00 0.00 H new ATOM 954 N SER A 64 -15.203 0.956 -1.419 1.00 0.00 N ATOM 955 CA SER A 64 -15.166 -0.004 -0.283 1.00 0.00 C ATOM 956 C SER A 64 -14.696 -1.367 -0.787 1.00 0.00 C ATOM 957 O SER A 64 -14.950 -1.743 -1.913 1.00 0.00 O ATOM 958 CB SER A 64 -16.566 -0.135 0.317 1.00 0.00 C ATOM 959 OG SER A 64 -17.290 1.070 0.092 1.00 0.00 O ATOM 0 H SER A 64 -15.158 0.533 -2.346 1.00 0.00 H new ATOM 0 HA SER A 64 -14.477 0.358 0.480 1.00 0.00 H new ATOM 0 HB2 SER A 64 -17.090 -0.977 -0.135 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.498 -0.338 1.386 1.00 0.00 H new ATOM 0 HG SER A 64 -18.188 0.988 0.475 1.00 0.00 H new ATOM 965 N CYS A 65 -14.010 -2.112 0.036 1.00 0.00 N ATOM 966 CA CYS A 65 -13.528 -3.450 -0.407 1.00 0.00 C ATOM 967 C CYS A 65 -14.501 -4.527 0.074 1.00 0.00 C ATOM 968 O CYS A 65 -15.689 -4.374 -0.165 1.00 0.00 O ATOM 969 CB CYS A 65 -12.140 -3.717 0.177 1.00 0.00 C ATOM 970 SG CYS A 65 -11.409 -5.162 -0.639 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.042 -5.487 0.671 1.00 0.00 O ATOM 0 H CYS A 65 -13.764 -1.853 0.991 1.00 0.00 H new ATOM 0 HA CYS A 65 -13.471 -3.471 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.501 -2.845 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.213 -3.890 1.251 1.00 0.00 H new TER 976 CYS A 65