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= -6.55! C(o=-10!,f=-24!) USER MOD Set 1.2: A 34 GLN : amide:sc= -3.93! C(o=-10!,f=-16!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -57:sc= -1.52! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.0112 (180deg=-0.162) USER MOD Single : A 9 SER OG : rot -65:sc= 0.0414 USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= 0.00973 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.88! C(o=-1.9!,f=-5.9!) USER MOD Single : A 24 HIS : no HD1:sc= -0.0315 X(o=-0.031,f=-0.11) USER MOD Single : A 26 ASN : amide:sc= -0.384 K(o=-0.38,f=-4.2!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= 1.3 (180deg=0.732) USER MOD Single : A 37 SER OG : rot -88:sc= -0.784 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 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 -149:sc= 0.795 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= -0.231 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.211 F(o=-0.72,f=-0.21) USER MOD Single : A 63 LYS NZ :NH3+ -162:sc= -0.0121 (180deg=-0.256) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.859 9.144 9.545 1.00 0.00 N ATOM 2 CA LYS A 1 2.488 8.592 9.328 1.00 0.00 C ATOM 3 C LYS A 1 2.576 7.339 8.456 1.00 0.00 C ATOM 4 O LYS A 1 3.147 7.356 7.384 1.00 0.00 O ATOM 5 CB LYS A 1 1.621 9.645 8.628 1.00 0.00 C ATOM 6 CG LYS A 1 0.266 9.037 8.249 1.00 0.00 C ATOM 7 CD LYS A 1 -0.723 9.253 9.391 1.00 0.00 C ATOM 8 CE LYS A 1 -1.610 8.017 9.534 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.744 7.669 10.977 1.00 0.00 N ATOM 0 H1 LYS A 1 3.800 9.996 10.138 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.449 8.431 10.020 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.284 9.389 8.628 1.00 0.00 H new ATOM 0 HA LYS A 1 2.042 8.334 10.288 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.474 10.502 9.285 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.128 10.011 7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.110 9.498 7.336 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.377 7.972 8.046 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.186 9.439 10.321 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.335 10.133 9.195 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.592 8.209 9.102 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.178 7.180 8.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.347 6.828 11.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.804 7.470 11.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.174 8.466 11.488 1.00 0.00 H new ATOM 25 N GLU A 2 2.014 6.254 8.906 1.00 0.00 N ATOM 26 CA GLU A 2 2.065 5.001 8.101 1.00 0.00 C ATOM 27 C GLU A 2 0.699 4.751 7.454 1.00 0.00 C ATOM 28 O GLU A 2 -0.200 5.564 7.546 1.00 0.00 O ATOM 29 CB GLU A 2 2.419 3.828 9.013 1.00 0.00 C ATOM 30 CG GLU A 2 3.866 3.965 9.486 1.00 0.00 C ATOM 31 CD GLU A 2 3.950 3.584 10.964 1.00 0.00 C ATOM 32 OE1 GLU A 2 3.752 4.460 11.792 1.00 0.00 O ATOM 33 OE2 GLU A 2 4.207 2.424 11.245 1.00 0.00 O ATOM 0 H GLU A 2 1.521 6.179 9.796 1.00 0.00 H new ATOM 0 HA GLU A 2 2.821 5.099 7.322 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.746 3.805 9.870 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.288 2.887 8.479 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.517 3.321 8.895 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.213 4.988 9.342 1.00 0.00 H new ATOM 40 N GLY A 3 0.535 3.630 6.795 1.00 0.00 N ATOM 41 CA GLY A 3 -0.777 3.337 6.143 1.00 0.00 C ATOM 42 C GLY A 3 -0.661 2.069 5.290 1.00 0.00 C ATOM 43 O GLY A 3 0.363 1.415 5.265 1.00 0.00 O ATOM 0 H GLY A 3 1.249 2.910 6.681 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.549 3.207 6.901 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.080 4.179 5.520 1.00 0.00 H new ATOM 47 N TYR A 4 -1.710 1.718 4.590 1.00 0.00 N ATOM 48 CA TYR A 4 -1.668 0.494 3.737 1.00 0.00 C ATOM 49 C TYR A 4 -1.995 0.870 2.287 1.00 0.00 C ATOM 50 O TYR A 4 -3.049 1.401 1.999 1.00 0.00 O ATOM 51 CB TYR A 4 -2.722 -0.510 4.227 1.00 0.00 C ATOM 52 CG TYR A 4 -2.098 -1.559 5.131 1.00 0.00 C ATOM 53 CD1 TYR A 4 -0.791 -2.028 4.899 1.00 0.00 C ATOM 54 CD2 TYR A 4 -2.842 -2.071 6.203 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.243 -3.005 5.740 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.289 -3.044 7.039 1.00 0.00 C ATOM 57 CZ TYR A 4 -0.992 -3.510 6.810 1.00 0.00 C ATOM 58 OH TYR A 4 -0.452 -4.469 7.638 1.00 0.00 O ATOM 0 H TYR A 4 -2.594 2.227 4.573 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.673 0.053 3.796 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.509 0.018 4.766 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.192 -0.995 3.372 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.213 -1.636 4.075 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.845 -1.713 6.383 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.758 -3.369 5.563 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.865 -3.437 7.864 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.186 -5.248 7.106 1.00 0.00 H new ATOM 68 N LEU A 5 -1.112 0.587 1.367 1.00 0.00 N ATOM 69 CA LEU A 5 -1.404 0.920 -0.059 1.00 0.00 C ATOM 70 C LEU A 5 -2.590 0.069 -0.519 1.00 0.00 C ATOM 71 O LEU A 5 -2.817 -1.010 -0.012 1.00 0.00 O ATOM 72 CB LEU A 5 -0.176 0.618 -0.923 1.00 0.00 C ATOM 73 CG LEU A 5 0.917 1.656 -0.645 1.00 0.00 C ATOM 74 CD1 LEU A 5 2.013 1.544 -1.704 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.315 3.063 -0.692 1.00 0.00 C ATOM 0 H LEU A 5 -0.209 0.144 1.538 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.645 1.978 -0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.196 -0.383 -0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.448 0.636 -1.978 1.00 0.00 H new ATOM 0 HG LEU A 5 1.341 1.472 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.789 2.283 -1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.447 0.545 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.586 1.724 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.094 3.799 -0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.112 3.243 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.466 3.150 0.063 1.00 0.00 H new ATOM 87 N VAL A 6 -3.361 0.546 -1.456 1.00 0.00 N ATOM 88 CA VAL A 6 -4.540 -0.248 -1.909 1.00 0.00 C ATOM 89 C VAL A 6 -4.451 -0.527 -3.413 1.00 0.00 C ATOM 90 O VAL A 6 -3.450 -0.262 -4.051 1.00 0.00 O ATOM 91 CB VAL A 6 -5.816 0.537 -1.608 1.00 0.00 C ATOM 92 CG1 VAL A 6 -5.909 0.800 -0.103 1.00 0.00 C ATOM 93 CG2 VAL A 6 -5.783 1.872 -2.360 1.00 0.00 C ATOM 0 H VAL A 6 -3.229 1.442 -1.925 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.555 -1.200 -1.379 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.683 -0.040 -1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.819 1.360 0.113 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.932 -0.150 0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.043 1.377 0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.693 2.433 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.917 2.450 -2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.716 1.684 -3.432 1.00 0.00 H new ATOM 103 N LYS A 7 -5.499 -1.066 -3.977 1.00 0.00 N ATOM 104 CA LYS A 7 -5.498 -1.375 -5.434 1.00 0.00 C ATOM 105 C LYS A 7 -5.751 -0.094 -6.222 1.00 0.00 C ATOM 106 O LYS A 7 -6.868 0.190 -6.624 1.00 0.00 O ATOM 107 CB LYS A 7 -6.597 -2.389 -5.741 1.00 0.00 C ATOM 108 CG LYS A 7 -6.473 -2.859 -7.194 1.00 0.00 C ATOM 109 CD LYS A 7 -5.563 -4.087 -7.258 1.00 0.00 C ATOM 110 CE LYS A 7 -6.299 -5.237 -7.947 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.306 -6.157 -8.573 1.00 0.00 N ATOM 0 H LYS A 7 -6.360 -1.306 -3.487 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.532 -1.793 -5.718 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.519 -3.241 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.576 -1.940 -5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.457 -3.102 -7.594 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.066 -2.059 -7.813 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.650 -3.847 -7.804 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.265 -4.384 -6.252 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.908 -5.779 -7.223 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.978 -4.846 -8.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.805 -6.940 -9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.744 -5.635 -9.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.676 -6.539 -7.839 1.00 0.00 H new ATOM 125 N LYS A 8 -4.710 0.672 -6.438 1.00 0.00 N ATOM 126 CA LYS A 8 -4.822 1.958 -7.199 1.00 0.00 C ATOM 127 C LYS A 8 -5.931 1.879 -8.246 1.00 0.00 C ATOM 128 O LYS A 8 -6.809 2.720 -8.298 1.00 0.00 O ATOM 129 CB LYS A 8 -3.496 2.223 -7.909 1.00 0.00 C ATOM 130 CG LYS A 8 -2.911 3.555 -7.440 1.00 0.00 C ATOM 131 CD LYS A 8 -1.766 3.956 -8.372 1.00 0.00 C ATOM 132 CE LYS A 8 -2.326 4.741 -9.559 1.00 0.00 C ATOM 133 NZ LYS A 8 -2.637 6.130 -9.126 1.00 0.00 N ATOM 0 H LYS A 8 -3.768 0.456 -6.113 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.058 2.760 -6.499 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.795 1.415 -7.701 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.649 2.243 -8.988 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.683 4.325 -7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.549 3.466 -6.416 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.039 4.562 -7.832 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.242 3.068 -8.724 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.603 4.755 -10.374 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.225 4.256 -9.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.639 6.759 -9.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.573 6.151 -8.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.917 6.452 -8.448 1.00 0.00 H new ATOM 147 N SER A 9 -5.897 0.889 -9.091 1.00 0.00 N ATOM 148 CA SER A 9 -6.945 0.776 -10.133 1.00 0.00 C ATOM 149 C SER A 9 -8.314 0.967 -9.489 1.00 0.00 C ATOM 150 O SER A 9 -8.884 2.039 -9.525 1.00 0.00 O ATOM 151 CB SER A 9 -6.876 -0.604 -10.783 1.00 0.00 C ATOM 152 OG SER A 9 -8.030 -0.798 -11.588 1.00 0.00 O ATOM 0 H SER A 9 -5.189 0.155 -9.103 1.00 0.00 H new ATOM 0 HA SER A 9 -6.787 1.540 -10.894 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.975 -0.688 -11.391 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.818 -1.378 -10.017 1.00 0.00 H new ATOM 0 HG SER A 9 -8.827 -0.813 -11.018 1.00 0.00 H new ATOM 158 N ASP A 10 -8.839 -0.068 -8.895 1.00 0.00 N ATOM 159 CA ASP A 10 -10.178 0.035 -8.238 1.00 0.00 C ATOM 160 C ASP A 10 -10.626 -1.353 -7.779 1.00 0.00 C ATOM 161 O ASP A 10 -11.670 -1.836 -8.173 1.00 0.00 O ATOM 162 CB ASP A 10 -11.205 0.576 -9.236 1.00 0.00 C ATOM 163 CG ASP A 10 -11.313 -0.386 -10.422 1.00 0.00 C ATOM 164 OD1 ASP A 10 -10.517 -0.260 -11.335 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.190 -1.232 -10.393 1.00 0.00 O ATOM 0 H ASP A 10 -8.399 -0.986 -8.835 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.104 0.708 -7.384 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.176 0.686 -8.753 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.907 1.566 -9.582 1.00 0.00 H new ATOM 170 N GLY A 11 -9.854 -2.007 -6.959 1.00 0.00 N ATOM 171 CA GLY A 11 -10.255 -3.366 -6.498 1.00 0.00 C ATOM 172 C GLY A 11 -10.369 -3.387 -4.976 1.00 0.00 C ATOM 173 O GLY A 11 -11.286 -2.837 -4.402 1.00 0.00 O ATOM 0 H GLY A 11 -8.968 -1.663 -6.589 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -11.209 -3.645 -6.946 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.521 -4.102 -6.826 1.00 0.00 H new ATOM 177 N CYS A 12 -9.440 -4.017 -4.323 1.00 0.00 N ATOM 178 CA CYS A 12 -9.473 -4.083 -2.838 1.00 0.00 C ATOM 179 C CYS A 12 -8.148 -3.539 -2.306 1.00 0.00 C ATOM 180 O CYS A 12 -7.372 -2.976 -3.047 1.00 0.00 O ATOM 181 CB CYS A 12 -9.644 -5.538 -2.403 1.00 0.00 C ATOM 182 SG CYS A 12 -10.931 -6.329 -3.405 1.00 0.00 S ATOM 0 H CYS A 12 -8.650 -4.495 -4.757 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.303 -3.494 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.702 -6.074 -2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.913 -5.583 -1.348 1.00 0.00 H new ATOM 187 N LYS A 13 -7.864 -3.705 -1.041 1.00 0.00 N ATOM 188 CA LYS A 13 -6.568 -3.186 -0.517 1.00 0.00 C ATOM 189 C LYS A 13 -5.427 -3.956 -1.180 1.00 0.00 C ATOM 190 O LYS A 13 -5.646 -4.788 -2.037 1.00 0.00 O ATOM 191 CB LYS A 13 -6.493 -3.356 1.006 1.00 0.00 C ATOM 192 CG LYS A 13 -6.595 -4.836 1.374 1.00 0.00 C ATOM 193 CD LYS A 13 -6.862 -4.966 2.878 1.00 0.00 C ATOM 194 CE LYS A 13 -5.533 -4.958 3.637 1.00 0.00 C ATOM 195 NZ LYS A 13 -5.598 -3.958 4.742 1.00 0.00 N ATOM 0 H LYS A 13 -8.463 -4.170 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.487 -2.123 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.556 -2.944 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.299 -2.798 1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.398 -5.309 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.672 -5.353 1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.492 -4.144 3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.404 -5.889 3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.326 -5.949 4.041 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.716 -4.714 2.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.635 -3.740 5.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.052 -3.088 4.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.152 -4.348 5.531 1.00 0.00 H new ATOM 209 N TYR A 14 -4.211 -3.682 -0.806 1.00 0.00 N ATOM 210 CA TYR A 14 -3.072 -4.394 -1.432 1.00 0.00 C ATOM 211 C TYR A 14 -2.619 -5.548 -0.538 1.00 0.00 C ATOM 212 O TYR A 14 -2.276 -5.365 0.612 1.00 0.00 O ATOM 213 CB TYR A 14 -1.923 -3.413 -1.632 1.00 0.00 C ATOM 214 CG TYR A 14 -1.060 -3.888 -2.772 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.370 -5.097 -2.666 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.961 -3.123 -3.942 1.00 0.00 C ATOM 217 CE1 TYR A 14 0.424 -5.545 -3.728 1.00 0.00 C ATOM 218 CE2 TYR A 14 -0.172 -3.569 -5.005 1.00 0.00 C ATOM 219 CZ TYR A 14 0.522 -4.781 -4.899 1.00 0.00 C ATOM 220 OH TYR A 14 1.300 -5.223 -5.948 1.00 0.00 O ATOM 0 H TYR A 14 -3.959 -2.996 -0.094 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.382 -4.800 -2.395 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.312 -2.417 -1.845 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.332 -3.336 -0.720 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.449 -5.687 -1.765 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.495 -2.188 -4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.961 -6.479 -3.645 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.097 -2.980 -5.907 1.00 0.00 H new ATOM 0 HH TYR A 14 1.257 -4.576 -6.682 1.00 0.00 H new ATOM 230 N ASP A 15 -2.612 -6.741 -1.071 1.00 0.00 N ATOM 231 CA ASP A 15 -2.178 -7.920 -0.272 1.00 0.00 C ATOM 232 C ASP A 15 -0.740 -8.277 -0.652 1.00 0.00 C ATOM 233 O ASP A 15 -0.181 -7.741 -1.586 1.00 0.00 O ATOM 234 CB ASP A 15 -3.133 -9.100 -0.559 1.00 0.00 C ATOM 235 CG ASP A 15 -2.393 -10.446 -0.494 1.00 0.00 C ATOM 236 OD1 ASP A 15 -2.233 -10.960 0.600 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.000 -10.935 -1.543 1.00 0.00 O ATOM 0 H ASP A 15 -2.890 -6.949 -2.030 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.211 -7.695 0.794 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.948 -9.095 0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.581 -8.976 -1.545 1.00 0.00 H new ATOM 242 N CYS A 16 -0.141 -9.184 0.060 1.00 0.00 N ATOM 243 CA CYS A 16 1.253 -9.574 -0.267 1.00 0.00 C ATOM 244 C CYS A 16 1.656 -10.790 0.581 1.00 0.00 C ATOM 245 O CYS A 16 1.504 -10.799 1.786 1.00 0.00 O ATOM 246 CB CYS A 16 2.189 -8.359 -0.019 1.00 0.00 C ATOM 247 SG CYS A 16 3.474 -8.715 1.230 1.00 0.00 S ATOM 0 H CYS A 16 -0.556 -9.672 0.854 1.00 0.00 H new ATOM 0 HA CYS A 16 1.337 -9.859 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.666 -8.074 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.594 -7.506 0.308 1.00 0.00 H new ATOM 252 N PHE A 17 2.181 -11.808 -0.042 1.00 0.00 N ATOM 253 CA PHE A 17 2.606 -13.011 0.724 1.00 0.00 C ATOM 254 C PHE A 17 4.102 -12.898 1.038 1.00 0.00 C ATOM 255 O PHE A 17 4.641 -13.646 1.827 1.00 0.00 O ATOM 256 CB PHE A 17 2.352 -14.269 -0.112 1.00 0.00 C ATOM 257 CG PHE A 17 3.073 -15.439 0.510 1.00 0.00 C ATOM 258 CD1 PHE A 17 2.585 -16.016 1.688 1.00 0.00 C ATOM 259 CD2 PHE A 17 4.235 -15.938 -0.086 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.261 -17.096 2.269 1.00 0.00 C ATOM 261 CE2 PHE A 17 4.912 -17.017 0.496 1.00 0.00 C ATOM 262 CZ PHE A 17 4.424 -17.596 1.673 1.00 0.00 C ATOM 0 H PHE A 17 2.334 -11.858 -1.049 1.00 0.00 H new ATOM 0 HA PHE A 17 2.037 -13.077 1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.283 -14.474 -0.165 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.699 -14.116 -1.134 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.688 -15.629 2.148 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.610 -15.492 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.885 -17.543 3.177 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.810 -17.402 0.037 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.945 -18.429 2.121 1.00 0.00 H new ATOM 272 N TRP A 18 4.773 -11.968 0.420 1.00 0.00 N ATOM 273 CA TRP A 18 6.229 -11.802 0.673 1.00 0.00 C ATOM 274 C TRP A 18 6.433 -11.096 2.014 1.00 0.00 C ATOM 275 O TRP A 18 6.574 -9.892 2.079 1.00 0.00 O ATOM 276 CB TRP A 18 6.836 -10.966 -0.458 1.00 0.00 C ATOM 277 CG TRP A 18 8.331 -11.018 -0.406 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.132 -9.958 -0.628 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.214 -12.153 -0.139 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.449 -10.355 -0.501 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.553 -11.697 -0.202 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.993 -13.515 0.153 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.628 -12.554 0.015 1.00 0.00 C ATOM 284 CZ3 TRP A 18 10.078 -14.379 0.371 1.00 0.00 C ATOM 285 CH2 TRP A 18 11.393 -13.897 0.302 1.00 0.00 C ATOM 0 H TRP A 18 4.373 -11.313 -0.252 1.00 0.00 H new ATOM 0 HA TRP A 18 6.718 -12.776 0.707 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.487 -11.339 -1.421 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.499 -9.933 -0.375 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.798 -8.959 -0.867 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.248 -9.731 -0.615 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.984 -13.895 0.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.640 -12.180 -0.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.899 -15.421 0.593 1.00 0.00 H new ATOM 0 HH2 TRP A 18 12.223 -14.567 0.471 1.00 0.00 H new ATOM 296 N LEU A 19 6.443 -11.842 3.089 1.00 0.00 N ATOM 297 CA LEU A 19 6.630 -11.220 4.433 1.00 0.00 C ATOM 298 C LEU A 19 8.121 -10.984 4.685 1.00 0.00 C ATOM 299 O LEU A 19 8.943 -11.854 4.468 1.00 0.00 O ATOM 300 CB LEU A 19 6.074 -12.154 5.508 1.00 0.00 C ATOM 301 CG LEU A 19 4.694 -12.659 5.084 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.551 -14.129 5.468 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.610 -11.845 5.793 1.00 0.00 C ATOM 0 H LEU A 19 6.330 -12.856 3.093 1.00 0.00 H new ATOM 0 HA LEU A 19 6.101 -10.268 4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.750 -12.996 5.658 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.003 -11.628 6.460 1.00 0.00 H new ATOM 0 HG LEU A 19 4.585 -12.549 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.568 -14.490 5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.322 -14.713 4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.661 -14.236 6.547 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.627 -12.206 5.490 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.720 -11.955 6.872 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.709 -10.794 5.523 1.00 0.00 H new ATOM 315 N GLY A 20 8.474 -9.812 5.138 1.00 0.00 N ATOM 316 CA GLY A 20 9.911 -9.507 5.400 1.00 0.00 C ATOM 317 C GLY A 20 10.388 -8.477 4.382 1.00 0.00 C ATOM 318 O GLY A 20 10.317 -7.285 4.608 1.00 0.00 O ATOM 0 H GLY A 20 7.827 -9.049 5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.037 -9.123 6.412 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.509 -10.415 5.327 1.00 0.00 H new ATOM 322 N LYS A 21 10.855 -8.923 3.252 1.00 0.00 N ATOM 323 CA LYS A 21 11.314 -7.968 2.206 1.00 0.00 C ATOM 324 C LYS A 21 10.114 -7.586 1.339 1.00 0.00 C ATOM 325 O LYS A 21 9.124 -8.288 1.300 1.00 0.00 O ATOM 326 CB LYS A 21 12.387 -8.632 1.335 1.00 0.00 C ATOM 327 CG LYS A 21 13.775 -8.306 1.893 1.00 0.00 C ATOM 328 CD LYS A 21 14.115 -6.844 1.595 1.00 0.00 C ATOM 329 CE LYS A 21 15.599 -6.726 1.235 1.00 0.00 C ATOM 330 NZ LYS A 21 15.739 -6.010 -0.065 1.00 0.00 N ATOM 0 H LYS A 21 10.939 -9.909 3.006 1.00 0.00 H new ATOM 0 HA LYS A 21 11.738 -7.079 2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.236 -9.711 1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.305 -8.279 0.307 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.797 -8.484 2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.522 -8.962 1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.500 -6.477 0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.890 -6.223 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 21 16.133 -6.188 2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 21 16.048 -7.717 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.746 -5.929 -0.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.243 -6.541 -0.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.325 -5.059 0.016 1.00 0.00 H new ATOM 344 N ASN A 22 10.181 -6.486 0.651 1.00 0.00 N ATOM 345 CA ASN A 22 9.026 -6.085 -0.200 1.00 0.00 C ATOM 346 C ASN A 22 9.514 -5.754 -1.610 1.00 0.00 C ATOM 347 O ASN A 22 10.273 -4.829 -1.814 1.00 0.00 O ATOM 348 CB ASN A 22 8.339 -4.857 0.405 1.00 0.00 C ATOM 349 CG ASN A 22 9.383 -3.932 1.034 1.00 0.00 C ATOM 350 OD1 ASN A 22 10.185 -4.359 1.840 1.00 0.00 O ATOM 351 ND2 ASN A 22 9.404 -2.672 0.695 1.00 0.00 N ATOM 0 H ASN A 22 10.978 -5.849 0.638 1.00 0.00 H new ATOM 0 HA ASN A 22 8.315 -6.910 -0.248 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.785 -4.323 -0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.616 -5.169 1.159 1.00 0.00 H new ATOM 0 HD21 ASN A 22 10.095 -2.044 1.107 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.730 -2.315 0.018 1.00 0.00 H new ATOM 358 N GLU A 23 9.079 -6.504 -2.587 1.00 0.00 N ATOM 359 CA GLU A 23 9.513 -6.230 -3.987 1.00 0.00 C ATOM 360 C GLU A 23 8.414 -5.451 -4.705 1.00 0.00 C ATOM 361 O GLU A 23 8.650 -4.403 -5.273 1.00 0.00 O ATOM 362 CB GLU A 23 9.758 -7.552 -4.720 1.00 0.00 C ATOM 363 CG GLU A 23 11.202 -7.602 -5.222 1.00 0.00 C ATOM 364 CD GLU A 23 11.744 -9.026 -5.082 1.00 0.00 C ATOM 365 OE1 GLU A 23 11.050 -9.945 -5.488 1.00 0.00 O ATOM 366 OE2 GLU A 23 12.843 -9.174 -4.572 1.00 0.00 O ATOM 0 H GLU A 23 8.443 -7.293 -2.476 1.00 0.00 H new ATOM 0 HA GLU A 23 10.435 -5.649 -3.976 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.566 -8.391 -4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.068 -7.648 -5.558 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.247 -7.286 -6.264 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.820 -6.909 -4.652 1.00 0.00 H new ATOM 373 N HIS A 24 7.210 -5.955 -4.681 1.00 0.00 N ATOM 374 CA HIS A 24 6.091 -5.249 -5.359 1.00 0.00 C ATOM 375 C HIS A 24 5.557 -4.143 -4.443 1.00 0.00 C ATOM 376 O HIS A 24 5.051 -3.138 -4.898 1.00 0.00 O ATOM 377 CB HIS A 24 4.971 -6.246 -5.675 1.00 0.00 C ATOM 378 CG HIS A 24 4.962 -6.535 -7.151 1.00 0.00 C ATOM 379 ND1 HIS A 24 6.115 -6.868 -7.844 1.00 0.00 N ATOM 380 CD2 HIS A 24 3.952 -6.533 -8.080 1.00 0.00 C ATOM 381 CE1 HIS A 24 5.773 -7.053 -9.133 1.00 0.00 C ATOM 382 NE2 HIS A 24 4.467 -6.860 -9.331 1.00 0.00 N ATOM 0 H HIS A 24 6.955 -6.828 -4.219 1.00 0.00 H new ATOM 0 HA HIS A 24 6.449 -4.806 -6.288 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.121 -7.168 -5.113 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.008 -5.838 -5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.916 -6.311 -7.872 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.470 -7.324 -9.912 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.956 -6.936 -10.211 1.00 0.00 H new ATOM 390 N CYS A 25 5.673 -4.319 -3.153 1.00 0.00 N ATOM 391 CA CYS A 25 5.180 -3.275 -2.209 1.00 0.00 C ATOM 392 C CYS A 25 6.210 -2.138 -2.139 1.00 0.00 C ATOM 393 O CYS A 25 5.977 -1.110 -1.532 1.00 0.00 O ATOM 394 CB CYS A 25 4.981 -3.907 -0.819 1.00 0.00 C ATOM 395 SG CYS A 25 4.886 -2.621 0.458 1.00 0.00 S ATOM 0 H CYS A 25 6.088 -5.140 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 25 4.228 -2.871 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.068 -4.503 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.806 -4.585 -0.600 1.00 0.00 H new ATOM 400 N ASN A 26 7.346 -2.311 -2.763 1.00 0.00 N ATOM 401 CA ASN A 26 8.382 -1.241 -2.735 1.00 0.00 C ATOM 402 C ASN A 26 8.234 -0.350 -3.971 1.00 0.00 C ATOM 403 O ASN A 26 8.263 0.861 -3.880 1.00 0.00 O ATOM 404 CB ASN A 26 9.773 -1.875 -2.725 1.00 0.00 C ATOM 405 CG ASN A 26 10.682 -1.098 -1.772 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.233 -0.209 -1.076 1.00 0.00 O ATOM 407 ND2 ASN A 26 11.950 -1.398 -1.710 1.00 0.00 N ATOM 0 H ASN A 26 7.599 -3.147 -3.290 1.00 0.00 H new ATOM 0 HA ASN A 26 8.253 -0.637 -1.837 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.707 -2.917 -2.412 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.194 -1.870 -3.731 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.565 -0.886 -1.077 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.327 -2.144 -2.294 1.00 0.00 H new ATOM 414 N THR A 27 8.071 -0.936 -5.126 1.00 0.00 N ATOM 415 CA THR A 27 7.916 -0.114 -6.358 1.00 0.00 C ATOM 416 C THR A 27 6.535 0.548 -6.349 1.00 0.00 C ATOM 417 O THR A 27 6.325 1.588 -6.945 1.00 0.00 O ATOM 418 CB THR A 27 8.047 -1.011 -7.593 1.00 0.00 C ATOM 419 OG1 THR A 27 9.370 -1.526 -7.669 1.00 0.00 O ATOM 420 CG2 THR A 27 7.740 -0.198 -8.850 1.00 0.00 C ATOM 0 H THR A 27 8.039 -1.945 -5.269 1.00 0.00 H new ATOM 0 HA THR A 27 8.690 0.653 -6.387 1.00 0.00 H new ATOM 0 HB THR A 27 7.341 -1.838 -7.516 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.452 -2.101 -8.458 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.833 -0.837 -9.728 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.724 0.192 -8.792 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.443 0.631 -8.928 1.00 0.00 H new ATOM 428 N GLU A 28 5.589 -0.052 -5.675 1.00 0.00 N ATOM 429 CA GLU A 28 4.219 0.533 -5.621 1.00 0.00 C ATOM 430 C GLU A 28 4.190 1.699 -4.626 1.00 0.00 C ATOM 431 O GLU A 28 3.513 2.687 -4.835 1.00 0.00 O ATOM 432 CB GLU A 28 3.228 -0.543 -5.177 1.00 0.00 C ATOM 433 CG GLU A 28 2.062 -0.591 -6.165 1.00 0.00 C ATOM 434 CD GLU A 28 0.739 -0.546 -5.399 1.00 0.00 C ATOM 435 OE1 GLU A 28 0.689 -1.091 -4.310 1.00 0.00 O ATOM 436 OE2 GLU A 28 -0.201 0.034 -5.917 1.00 0.00 O ATOM 0 H GLU A 28 5.708 -0.924 -5.159 1.00 0.00 H new ATOM 0 HA GLU A 28 3.943 0.900 -6.609 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.722 -1.513 -5.132 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.862 -0.325 -4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.123 0.250 -6.856 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.117 -1.500 -6.764 1.00 0.00 H new ATOM 443 N CYS A 29 4.916 1.592 -3.546 1.00 0.00 N ATOM 444 CA CYS A 29 4.925 2.695 -2.540 1.00 0.00 C ATOM 445 C CYS A 29 6.010 3.713 -2.897 1.00 0.00 C ATOM 446 O CYS A 29 6.143 4.738 -2.258 1.00 0.00 O ATOM 447 CB CYS A 29 5.215 2.121 -1.153 1.00 0.00 C ATOM 448 SG CYS A 29 4.848 3.374 0.102 1.00 0.00 S ATOM 0 H CYS A 29 5.503 0.790 -3.316 1.00 0.00 H new ATOM 0 HA CYS A 29 3.951 3.185 -2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.610 1.230 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.259 1.816 -1.084 1.00 0.00 H new ATOM 453 N LYS A 30 6.790 3.443 -3.906 1.00 0.00 N ATOM 454 CA LYS A 30 7.865 4.401 -4.288 1.00 0.00 C ATOM 455 C LYS A 30 7.287 5.485 -5.204 1.00 0.00 C ATOM 456 O LYS A 30 7.575 6.657 -5.050 1.00 0.00 O ATOM 457 CB LYS A 30 8.981 3.650 -5.016 1.00 0.00 C ATOM 458 CG LYS A 30 10.187 3.504 -4.085 1.00 0.00 C ATOM 459 CD LYS A 30 11.425 4.091 -4.761 1.00 0.00 C ATOM 460 CE LYS A 30 11.438 5.606 -4.564 1.00 0.00 C ATOM 461 NZ LYS A 30 11.374 6.278 -5.891 1.00 0.00 N ATOM 0 H LYS A 30 6.730 2.603 -4.481 1.00 0.00 H new ATOM 0 HA LYS A 30 8.270 4.869 -3.391 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.629 2.667 -5.329 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.268 4.189 -5.919 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.997 4.017 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.352 2.453 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.328 3.650 -4.338 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.421 3.851 -5.824 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.592 5.911 -3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.342 5.907 -4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.383 7.309 -5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.195 5.995 -6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.499 5.999 -6.380 1.00 0.00 H new ATOM 475 N ALA A 31 6.474 5.110 -6.153 1.00 0.00 N ATOM 476 CA ALA A 31 5.881 6.126 -7.072 1.00 0.00 C ATOM 477 C ALA A 31 5.406 7.335 -6.258 1.00 0.00 C ATOM 478 O ALA A 31 5.073 7.220 -5.096 1.00 0.00 O ATOM 479 CB ALA A 31 4.691 5.515 -7.813 1.00 0.00 C ATOM 0 H ALA A 31 6.194 4.146 -6.333 1.00 0.00 H new ATOM 0 HA ALA A 31 6.634 6.444 -7.793 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.259 6.258 -8.483 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.026 4.655 -8.392 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.938 5.196 -7.092 1.00 0.00 H new ATOM 485 N LYS A 32 5.370 8.495 -6.862 1.00 0.00 N ATOM 486 CA LYS A 32 4.913 9.706 -6.122 1.00 0.00 C ATOM 487 C LYS A 32 3.389 9.696 -6.028 1.00 0.00 C ATOM 488 O LYS A 32 2.795 10.458 -5.290 1.00 0.00 O ATOM 489 CB LYS A 32 5.370 10.966 -6.861 1.00 0.00 C ATOM 490 CG LYS A 32 4.575 11.111 -8.160 1.00 0.00 C ATOM 491 CD LYS A 32 3.794 12.427 -8.135 1.00 0.00 C ATOM 492 CE LYS A 32 2.323 12.136 -7.836 1.00 0.00 C ATOM 493 NZ LYS A 32 1.965 12.689 -6.499 1.00 0.00 N ATOM 0 H LYS A 32 5.637 8.654 -7.833 1.00 0.00 H new ATOM 0 HA LYS A 32 5.342 9.701 -5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.222 11.844 -6.232 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.436 10.906 -7.079 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.250 11.092 -9.016 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.890 10.271 -8.275 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.206 13.093 -7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.888 12.937 -9.094 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.691 12.579 -8.605 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.143 11.061 -7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.930 12.737 -6.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.349 12.073 -5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.366 13.644 -6.400 1.00 0.00 H new ATOM 507 N ASN A 33 2.753 8.836 -6.769 1.00 0.00 N ATOM 508 CA ASN A 33 1.266 8.768 -6.726 1.00 0.00 C ATOM 509 C ASN A 33 0.819 8.392 -5.315 1.00 0.00 C ATOM 510 O ASN A 33 -0.320 8.590 -4.940 1.00 0.00 O ATOM 511 CB ASN A 33 0.775 7.714 -7.721 1.00 0.00 C ATOM 512 CG ASN A 33 1.705 6.501 -7.678 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.471 6.342 -6.748 1.00 0.00 O ATOM 514 ND2 ASN A 33 1.672 5.632 -8.652 1.00 0.00 N ATOM 0 H ASN A 33 3.199 8.175 -7.405 1.00 0.00 H new ATOM 0 HA ASN A 33 0.846 9.738 -6.993 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.244 7.414 -7.476 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.751 8.132 -8.727 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.289 4.820 -8.632 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.029 5.765 -9.433 1.00 0.00 H new ATOM 521 N GLN A 34 1.709 7.854 -4.527 1.00 0.00 N ATOM 522 CA GLN A 34 1.340 7.469 -3.139 1.00 0.00 C ATOM 523 C GLN A 34 2.067 8.384 -2.153 1.00 0.00 C ATOM 524 O GLN A 34 1.453 9.143 -1.431 1.00 0.00 O ATOM 525 CB GLN A 34 1.742 6.016 -2.891 1.00 0.00 C ATOM 526 CG GLN A 34 0.489 5.139 -2.855 1.00 0.00 C ATOM 527 CD GLN A 34 -0.355 5.393 -4.107 1.00 0.00 C ATOM 528 OE1 GLN A 34 0.138 5.896 -5.096 1.00 0.00 O ATOM 529 NE2 GLN A 34 -1.617 5.063 -4.104 1.00 0.00 N ATOM 0 H GLN A 34 2.677 7.665 -4.787 1.00 0.00 H new ATOM 0 HA GLN A 34 0.264 7.571 -3.001 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.415 5.675 -3.677 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.284 5.933 -1.949 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.771 4.087 -2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.094 5.358 -1.961 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.032 4.640 -3.273 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.189 5.228 -4.932 1.00 0.00 H new ATOM 538 N GLY A 35 3.375 8.329 -2.121 1.00 0.00 N ATOM 539 CA GLY A 35 4.131 9.211 -1.181 1.00 0.00 C ATOM 540 C GLY A 35 5.185 8.399 -0.420 1.00 0.00 C ATOM 541 O GLY A 35 6.366 8.675 -0.498 1.00 0.00 O ATOM 0 H GLY A 35 3.948 7.716 -2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.613 10.016 -1.736 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.443 9.677 -0.476 1.00 0.00 H new ATOM 545 N GLY A 36 4.766 7.411 0.327 1.00 0.00 N ATOM 546 CA GLY A 36 5.745 6.589 1.103 1.00 0.00 C ATOM 547 C GLY A 36 6.807 6.021 0.159 1.00 0.00 C ATOM 548 O GLY A 36 6.970 6.478 -0.954 1.00 0.00 O ATOM 0 H GLY A 36 3.789 7.137 0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.218 7.200 1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.228 5.777 1.614 1.00 0.00 H new ATOM 552 N SER A 37 7.532 5.024 0.593 1.00 0.00 N ATOM 553 CA SER A 37 8.580 4.433 -0.286 1.00 0.00 C ATOM 554 C SER A 37 9.271 3.272 0.438 1.00 0.00 C ATOM 555 O SER A 37 9.288 2.157 -0.042 1.00 0.00 O ATOM 556 CB SER A 37 9.612 5.503 -0.634 1.00 0.00 C ATOM 557 OG SER A 37 10.674 5.452 0.309 1.00 0.00 O ATOM 0 H SER A 37 7.444 4.596 1.514 1.00 0.00 H new ATOM 0 HA SER A 37 8.116 4.061 -1.200 1.00 0.00 H new ATOM 0 HB2 SER A 37 9.996 5.341 -1.641 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.148 6.489 -0.624 1.00 0.00 H new ATOM 0 HG SER A 37 10.458 6.022 1.076 1.00 0.00 H new ATOM 563 N TYR A 38 9.845 3.524 1.585 1.00 0.00 N ATOM 564 CA TYR A 38 10.537 2.427 2.326 1.00 0.00 C ATOM 565 C TYR A 38 9.609 1.867 3.413 1.00 0.00 C ATOM 566 O TYR A 38 8.784 2.571 3.966 1.00 0.00 O ATOM 567 CB TYR A 38 11.817 2.969 2.971 1.00 0.00 C ATOM 568 CG TYR A 38 11.531 4.297 3.632 1.00 0.00 C ATOM 569 CD1 TYR A 38 10.883 4.335 4.870 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.923 5.490 3.009 1.00 0.00 C ATOM 571 CE1 TYR A 38 10.623 5.566 5.487 1.00 0.00 C ATOM 572 CE2 TYR A 38 11.665 6.720 3.626 1.00 0.00 C ATOM 573 CZ TYR A 38 11.016 6.758 4.865 1.00 0.00 C ATOM 574 OH TYR A 38 10.765 7.970 5.475 1.00 0.00 O ATOM 0 H TYR A 38 9.865 4.437 2.039 1.00 0.00 H new ATOM 0 HA TYR A 38 10.793 1.630 1.628 1.00 0.00 H new ATOM 0 HB2 TYR A 38 12.194 2.259 3.707 1.00 0.00 H new ATOM 0 HB3 TYR A 38 12.594 3.088 2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.583 3.416 5.351 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.424 5.460 2.053 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.120 5.596 6.442 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.967 7.639 3.146 1.00 0.00 H new ATOM 0 HH TYR A 38 11.103 8.696 4.911 1.00 0.00 H new ATOM 584 N GLY A 39 9.739 0.602 3.720 1.00 0.00 N ATOM 585 CA GLY A 39 8.868 -0.008 4.765 1.00 0.00 C ATOM 586 C GLY A 39 8.907 -1.531 4.629 1.00 0.00 C ATOM 587 O GLY A 39 9.961 -2.137 4.644 1.00 0.00 O ATOM 0 H GLY A 39 10.411 -0.034 3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.208 0.289 5.757 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.845 0.352 4.658 1.00 0.00 H new ATOM 591 N TYR A 40 7.768 -2.158 4.494 1.00 0.00 N ATOM 592 CA TYR A 40 7.752 -3.643 4.355 1.00 0.00 C ATOM 593 C TYR A 40 6.314 -4.152 4.387 1.00 0.00 C ATOM 594 O TYR A 40 5.369 -3.389 4.413 1.00 0.00 O ATOM 595 CB TYR A 40 8.525 -4.275 5.511 1.00 0.00 C ATOM 596 CG TYR A 40 8.161 -3.575 6.798 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.914 -3.808 7.392 1.00 0.00 C ATOM 598 CD2 TYR A 40 9.064 -2.690 7.395 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.572 -3.157 8.581 1.00 0.00 C ATOM 600 CE2 TYR A 40 8.721 -2.038 8.587 1.00 0.00 C ATOM 601 CZ TYR A 40 7.475 -2.273 9.179 1.00 0.00 C ATOM 602 OH TYR A 40 7.135 -1.628 10.349 1.00 0.00 O ATOM 0 H TYR A 40 6.853 -1.708 4.474 1.00 0.00 H new ATOM 0 HA TYR A 40 8.216 -3.913 3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.290 -5.337 5.583 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.597 -4.197 5.332 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.216 -4.491 6.931 1.00 0.00 H new ATOM 0 HD2 TYR A 40 10.025 -2.509 6.938 1.00 0.00 H new ATOM 0 HE1 TYR A 40 5.610 -3.337 9.038 1.00 0.00 H new ATOM 0 HE2 TYR A 40 9.418 -1.354 9.049 1.00 0.00 H new ATOM 0 HH TYR A 40 7.875 -1.051 10.631 1.00 0.00 H new ATOM 612 N CYS A 41 6.147 -5.443 4.396 1.00 0.00 N ATOM 613 CA CYS A 41 4.775 -6.022 4.437 1.00 0.00 C ATOM 614 C CYS A 41 4.426 -6.367 5.884 1.00 0.00 C ATOM 615 O CYS A 41 5.241 -6.894 6.618 1.00 0.00 O ATOM 616 CB CYS A 41 4.727 -7.289 3.579 1.00 0.00 C ATOM 617 SG CYS A 41 3.150 -7.360 2.691 1.00 0.00 S ATOM 0 H CYS A 41 6.904 -6.126 4.377 1.00 0.00 H new ATOM 0 HA CYS A 41 4.057 -5.300 4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.556 -7.293 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.842 -8.171 4.208 1.00 0.00 H new ATOM 622 N TYR A 42 3.226 -6.079 6.309 1.00 0.00 N ATOM 623 CA TYR A 42 2.848 -6.399 7.708 1.00 0.00 C ATOM 624 C TYR A 42 1.678 -7.374 7.716 1.00 0.00 C ATOM 625 O TYR A 42 0.541 -6.998 7.516 1.00 0.00 O ATOM 626 CB TYR A 42 2.462 -5.137 8.449 1.00 0.00 C ATOM 627 CG TYR A 42 2.261 -5.460 9.912 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.244 -6.175 10.611 1.00 0.00 C ATOM 629 CD2 TYR A 42 1.093 -5.051 10.569 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.058 -6.480 11.965 1.00 0.00 C ATOM 631 CE2 TYR A 42 0.908 -5.358 11.922 1.00 0.00 C ATOM 632 CZ TYR A 42 1.891 -6.071 12.621 1.00 0.00 C ATOM 633 OH TYR A 42 1.707 -6.373 13.956 1.00 0.00 O ATOM 0 H TYR A 42 2.497 -5.638 5.749 1.00 0.00 H new ATOM 0 HA TYR A 42 3.704 -6.855 8.207 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.240 -4.382 8.335 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.548 -4.719 8.028 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.145 -6.490 10.105 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.336 -4.499 10.032 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.815 -7.031 12.503 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.007 -5.045 12.428 1.00 0.00 H new ATOM 0 HH TYR A 42 0.846 -6.015 14.257 1.00 0.00 H new ATOM 643 N ALA A 43 1.969 -8.629 7.937 1.00 0.00 N ATOM 644 CA ALA A 43 0.917 -9.678 7.968 1.00 0.00 C ATOM 645 C ALA A 43 0.686 -10.177 6.563 1.00 0.00 C ATOM 646 O ALA A 43 0.956 -11.313 6.236 1.00 0.00 O ATOM 647 CB ALA A 43 -0.387 -9.104 8.533 1.00 0.00 C ATOM 0 H ALA A 43 2.915 -8.975 8.101 1.00 0.00 H new ATOM 0 HA ALA A 43 1.241 -10.499 8.607 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.150 -9.882 8.550 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.216 -8.741 9.546 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.724 -8.280 7.904 1.00 0.00 H new ATOM 653 N PHE A 44 0.203 -9.324 5.742 1.00 0.00 N ATOM 654 CA PHE A 44 -0.066 -9.690 4.315 1.00 0.00 C ATOM 655 C PHE A 44 -0.419 -8.422 3.517 1.00 0.00 C ATOM 656 O PHE A 44 -1.068 -8.494 2.495 1.00 0.00 O ATOM 657 CB PHE A 44 -1.267 -10.657 4.237 1.00 0.00 C ATOM 658 CG PHE A 44 -0.860 -12.047 4.671 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.055 -12.839 3.841 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.296 -12.546 5.906 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.317 -14.127 4.250 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.923 -13.835 6.313 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.118 -14.624 5.485 1.00 0.00 C ATOM 0 H PHE A 44 -0.029 -8.361 5.985 1.00 0.00 H new ATOM 0 HA PHE A 44 0.824 -10.165 3.902 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.075 -10.294 4.872 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.652 -10.686 3.218 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.278 -12.457 2.887 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.919 -11.938 6.544 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.940 -14.737 3.612 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.257 -14.218 7.266 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.168 -15.617 5.798 1.00 0.00 H new ATOM 673 N ALA A 45 -0.023 -7.259 3.972 1.00 0.00 N ATOM 674 CA ALA A 45 -0.383 -6.024 3.217 1.00 0.00 C ATOM 675 C ALA A 45 0.846 -5.135 3.025 1.00 0.00 C ATOM 676 O ALA A 45 1.808 -5.213 3.762 1.00 0.00 O ATOM 677 CB ALA A 45 -1.456 -5.258 3.990 1.00 0.00 C ATOM 0 H ALA A 45 0.525 -7.114 4.820 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.763 -6.306 2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.723 -4.354 3.443 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.339 -5.886 4.106 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.072 -4.987 4.973 1.00 0.00 H new ATOM 683 N CYS A 46 0.813 -4.288 2.027 1.00 0.00 N ATOM 684 CA CYS A 46 1.968 -3.387 1.761 1.00 0.00 C ATOM 685 C CYS A 46 1.953 -2.216 2.748 1.00 0.00 C ATOM 686 O CYS A 46 1.342 -1.194 2.507 1.00 0.00 O ATOM 687 CB CYS A 46 1.872 -2.853 0.328 1.00 0.00 C ATOM 688 SG CYS A 46 3.176 -1.629 0.049 1.00 0.00 S ATOM 0 H CYS A 46 0.029 -4.184 1.383 1.00 0.00 H new ATOM 0 HA CYS A 46 2.897 -3.943 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.970 -3.673 -0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.894 -2.402 0.162 1.00 0.00 H new ATOM 693 N TRP A 47 2.635 -2.359 3.853 1.00 0.00 N ATOM 694 CA TRP A 47 2.681 -1.258 4.858 1.00 0.00 C ATOM 695 C TRP A 47 3.754 -0.249 4.432 1.00 0.00 C ATOM 696 O TRP A 47 4.755 -0.613 3.846 1.00 0.00 O ATOM 697 CB TRP A 47 3.033 -1.854 6.227 1.00 0.00 C ATOM 698 CG TRP A 47 2.977 -0.796 7.285 1.00 0.00 C ATOM 699 CD1 TRP A 47 4.023 -0.029 7.673 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.842 -0.384 8.106 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.603 0.822 8.680 1.00 0.00 N ATOM 702 CE2 TRP A 47 2.266 0.643 8.978 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.498 -0.799 8.175 1.00 0.00 C ATOM 704 CZ2 TRP A 47 1.393 1.237 9.889 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.383 -0.200 9.092 1.00 0.00 C ATOM 706 CH2 TRP A 47 0.065 0.815 9.945 1.00 0.00 C ATOM 0 H TRP A 47 3.164 -3.194 4.103 1.00 0.00 H new ATOM 0 HA TRP A 47 1.716 -0.755 4.922 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.339 -2.658 6.470 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.030 -2.293 6.195 1.00 0.00 H new ATOM 0 HD1 TRP A 47 5.021 -0.074 7.264 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.207 1.499 9.146 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.143 -1.581 7.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.743 2.019 10.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.412 -0.525 9.139 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.618 1.271 10.647 1.00 0.00 H new ATOM 717 N CYS A 48 3.558 1.016 4.705 1.00 0.00 N ATOM 718 CA CYS A 48 4.580 2.025 4.291 1.00 0.00 C ATOM 719 C CYS A 48 4.678 3.138 5.333 1.00 0.00 C ATOM 720 O CYS A 48 3.821 3.291 6.182 1.00 0.00 O ATOM 721 CB CYS A 48 4.174 2.637 2.951 1.00 0.00 C ATOM 722 SG CYS A 48 5.577 2.591 1.813 1.00 0.00 S ATOM 0 H CYS A 48 2.744 1.391 5.191 1.00 0.00 H new ATOM 0 HA CYS A 48 5.547 1.529 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.332 2.088 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.843 3.666 3.095 1.00 0.00 H new ATOM 727 N GLU A 49 5.721 3.923 5.267 1.00 0.00 N ATOM 728 CA GLU A 49 5.886 5.038 6.241 1.00 0.00 C ATOM 729 C GLU A 49 6.449 6.262 5.513 1.00 0.00 C ATOM 730 O GLU A 49 7.591 6.272 5.097 1.00 0.00 O ATOM 731 CB GLU A 49 6.859 4.610 7.342 1.00 0.00 C ATOM 732 CG GLU A 49 6.613 5.441 8.602 1.00 0.00 C ATOM 733 CD GLU A 49 7.881 6.221 8.951 1.00 0.00 C ATOM 734 OE1 GLU A 49 8.431 6.848 8.060 1.00 0.00 O ATOM 735 OE2 GLU A 49 8.283 6.177 10.102 1.00 0.00 O ATOM 0 H GLU A 49 6.468 3.838 4.577 1.00 0.00 H new ATOM 0 HA GLU A 49 4.921 5.285 6.684 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.729 3.551 7.563 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.887 4.742 7.003 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.783 6.128 8.441 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.333 4.791 9.431 1.00 0.00 H new ATOM 742 N GLY A 50 5.664 7.294 5.355 1.00 0.00 N ATOM 743 CA GLY A 50 6.178 8.511 4.654 1.00 0.00 C ATOM 744 C GLY A 50 5.093 9.131 3.753 1.00 0.00 C ATOM 745 O GLY A 50 5.394 9.883 2.850 1.00 0.00 O ATOM 0 H GLY A 50 4.698 7.349 5.677 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.509 9.245 5.389 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.048 8.248 4.052 1.00 0.00 H new ATOM 749 N LEU A 51 3.839 8.843 3.996 1.00 0.00 N ATOM 750 CA LEU A 51 2.765 9.444 3.154 1.00 0.00 C ATOM 751 C LEU A 51 1.907 10.362 4.038 1.00 0.00 C ATOM 752 O LEU A 51 1.344 9.916 5.018 1.00 0.00 O ATOM 753 CB LEU A 51 1.890 8.337 2.538 1.00 0.00 C ATOM 754 CG LEU A 51 1.524 7.292 3.597 1.00 0.00 C ATOM 755 CD1 LEU A 51 0.300 6.507 3.132 1.00 0.00 C ATOM 756 CD2 LEU A 51 2.698 6.326 3.790 1.00 0.00 C ATOM 0 H LEU A 51 3.516 8.221 4.737 1.00 0.00 H new ATOM 0 HA LEU A 51 3.211 10.019 2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.983 8.773 2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.423 7.859 1.716 1.00 0.00 H new ATOM 0 HG LEU A 51 1.304 7.793 4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.038 5.763 3.884 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.538 7.190 2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.525 6.007 2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.437 5.583 4.543 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.916 5.825 2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.577 6.882 4.117 1.00 0.00 H new ATOM 768 N PRO A 52 1.829 11.625 3.669 1.00 0.00 N ATOM 769 CA PRO A 52 1.042 12.605 4.427 1.00 0.00 C ATOM 770 C PRO A 52 -0.406 12.129 4.587 1.00 0.00 C ATOM 771 O PRO A 52 -0.775 11.059 4.140 1.00 0.00 O ATOM 772 CB PRO A 52 1.109 13.898 3.597 1.00 0.00 C ATOM 773 CG PRO A 52 2.018 13.614 2.364 1.00 0.00 C ATOM 774 CD PRO A 52 2.504 12.157 2.477 1.00 0.00 C ATOM 0 HA PRO A 52 1.429 12.751 5.436 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.112 14.201 3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.515 14.716 4.193 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.465 13.763 1.437 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.864 14.301 2.345 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.244 11.584 1.587 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.588 12.109 2.582 1.00 0.00 H new ATOM 782 N GLU A 53 -1.224 12.917 5.228 1.00 0.00 N ATOM 783 CA GLU A 53 -2.646 12.519 5.427 1.00 0.00 C ATOM 784 C GLU A 53 -3.443 12.797 4.151 1.00 0.00 C ATOM 785 O GLU A 53 -4.610 12.473 4.054 1.00 0.00 O ATOM 786 CB GLU A 53 -3.238 13.328 6.587 1.00 0.00 C ATOM 787 CG GLU A 53 -2.478 13.004 7.876 1.00 0.00 C ATOM 788 CD GLU A 53 -1.593 14.192 8.263 1.00 0.00 C ATOM 789 OE1 GLU A 53 -2.078 15.310 8.207 1.00 0.00 O ATOM 790 OE2 GLU A 53 -0.446 13.962 8.611 1.00 0.00 O ATOM 0 H GLU A 53 -0.968 13.822 5.624 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.698 11.455 5.657 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.172 14.394 6.372 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.295 13.092 6.707 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.181 12.785 8.679 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.867 12.113 7.735 1.00 0.00 H new ATOM 797 N SER A 54 -2.825 13.397 3.170 1.00 0.00 N ATOM 798 CA SER A 54 -3.554 13.694 1.905 1.00 0.00 C ATOM 799 C SER A 54 -3.741 12.403 1.105 1.00 0.00 C ATOM 800 O SER A 54 -4.717 12.237 0.405 1.00 0.00 O ATOM 801 CB SER A 54 -2.753 14.697 1.077 1.00 0.00 C ATOM 802 OG SER A 54 -3.299 15.997 1.260 1.00 0.00 O ATOM 0 H SER A 54 -1.849 13.694 3.190 1.00 0.00 H new ATOM 0 HA SER A 54 -4.530 14.117 2.141 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.706 14.683 1.380 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.783 14.422 0.023 1.00 0.00 H new ATOM 0 HG SER A 54 -2.787 16.644 0.732 1.00 0.00 H new ATOM 808 N THR A 55 -2.815 11.486 1.205 1.00 0.00 N ATOM 809 CA THR A 55 -2.949 10.210 0.448 1.00 0.00 C ATOM 810 C THR A 55 -3.946 9.287 1.173 1.00 0.00 C ATOM 811 O THR A 55 -3.681 8.845 2.274 1.00 0.00 O ATOM 812 CB THR A 55 -1.586 9.522 0.374 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.583 10.491 0.101 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.604 8.475 -0.739 1.00 0.00 C ATOM 0 H THR A 55 -1.974 11.566 1.777 1.00 0.00 H new ATOM 0 HA THR A 55 -3.311 10.419 -0.559 1.00 0.00 H new ATOM 0 HB THR A 55 -1.370 9.035 1.325 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.137 10.078 -0.420 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.632 7.984 -0.792 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.374 7.733 -0.528 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.818 8.960 -1.691 1.00 0.00 H new ATOM 822 N PRO A 56 -5.065 9.021 0.535 1.00 0.00 N ATOM 823 CA PRO A 56 -6.097 8.156 1.119 1.00 0.00 C ATOM 824 C PRO A 56 -5.572 6.727 1.294 1.00 0.00 C ATOM 825 O PRO A 56 -4.946 6.166 0.415 1.00 0.00 O ATOM 826 CB PRO A 56 -7.252 8.177 0.111 1.00 0.00 C ATOM 827 CG PRO A 56 -6.805 9.056 -1.094 1.00 0.00 C ATOM 828 CD PRO A 56 -5.384 9.563 -0.791 1.00 0.00 C ATOM 0 HA PRO A 56 -6.404 8.502 2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.491 7.166 -0.219 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -8.153 8.584 0.569 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.817 8.477 -2.017 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.490 9.893 -1.234 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -4.673 9.217 -1.541 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -5.344 10.652 -0.793 1.00 0.00 H new ATOM 836 N THR A 57 -5.839 6.132 2.419 1.00 0.00 N ATOM 837 CA THR A 57 -5.380 4.737 2.662 1.00 0.00 C ATOM 838 C THR A 57 -6.595 3.887 3.029 1.00 0.00 C ATOM 839 O THR A 57 -7.600 4.404 3.477 1.00 0.00 O ATOM 840 CB THR A 57 -4.372 4.726 3.817 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.864 5.535 4.877 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.029 5.278 3.332 1.00 0.00 C ATOM 0 H THR A 57 -6.360 6.554 3.188 1.00 0.00 H new ATOM 0 HA THR A 57 -4.900 4.335 1.769 1.00 0.00 H new ATOM 0 HB THR A 57 -4.234 3.704 4.171 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.223 5.529 5.618 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.314 5.269 4.154 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.653 4.658 2.518 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.162 6.300 2.978 1.00 0.00 H new ATOM 850 N TYR A 58 -6.525 2.593 2.837 1.00 0.00 N ATOM 851 CA TYR A 58 -7.697 1.733 3.176 1.00 0.00 C ATOM 852 C TYR A 58 -8.278 2.195 4.523 1.00 0.00 C ATOM 853 O TYR A 58 -7.549 2.670 5.372 1.00 0.00 O ATOM 854 CB TYR A 58 -7.253 0.268 3.285 1.00 0.00 C ATOM 855 CG TYR A 58 -8.273 -0.615 2.600 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.794 -0.245 1.354 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.700 -1.801 3.212 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.742 -1.060 0.721 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.647 -2.615 2.579 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.168 -2.244 1.334 1.00 0.00 C ATOM 861 OH TYR A 58 -11.104 -3.046 0.711 1.00 0.00 O ATOM 0 H TYR A 58 -5.714 2.100 2.464 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.453 1.818 2.395 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.274 0.137 2.824 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.153 -0.017 4.332 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.465 0.668 0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -8.298 -2.087 4.173 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.144 -0.775 -0.240 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.975 -3.529 3.051 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.288 -3.829 1.271 1.00 0.00 H new ATOM 871 N PRO A 59 -9.576 2.052 4.685 1.00 0.00 N ATOM 872 CA PRO A 59 -10.478 1.575 3.622 1.00 0.00 C ATOM 873 C PRO A 59 -10.572 2.596 2.480 1.00 0.00 C ATOM 874 O PRO A 59 -9.812 3.542 2.412 1.00 0.00 O ATOM 875 CB PRO A 59 -11.848 1.435 4.306 1.00 0.00 C ATOM 876 CG PRO A 59 -11.700 1.963 5.763 1.00 0.00 C ATOM 877 CD PRO A 59 -10.226 2.354 5.963 1.00 0.00 C ATOM 0 HA PRO A 59 -10.125 0.642 3.183 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -12.605 2.004 3.767 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -12.172 0.394 4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -12.351 2.822 5.928 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.995 1.197 6.481 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.129 3.410 6.215 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.775 1.789 6.778 1.00 0.00 H new ATOM 885 N LEU A 60 -11.505 2.405 1.586 1.00 0.00 N ATOM 886 CA LEU A 60 -11.661 3.354 0.448 1.00 0.00 C ATOM 887 C LEU A 60 -13.062 3.991 0.510 1.00 0.00 C ATOM 888 O LEU A 60 -14.049 3.323 0.276 1.00 0.00 O ATOM 889 CB LEU A 60 -11.508 2.596 -0.874 1.00 0.00 C ATOM 890 CG LEU A 60 -11.335 3.596 -2.020 1.00 0.00 C ATOM 891 CD1 LEU A 60 -10.021 4.357 -1.844 1.00 0.00 C ATOM 892 CD2 LEU A 60 -11.313 2.844 -3.354 1.00 0.00 C ATOM 0 H LEU A 60 -12.168 1.630 1.596 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.899 4.131 0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.647 1.930 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.384 1.972 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.166 4.302 -2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.900 5.068 -2.661 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.035 4.893 -0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.189 3.653 -1.850 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -11.190 3.555 -4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.483 2.138 -3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.251 2.303 -3.482 1.00 0.00 H new ATOM 904 N PRO A 61 -13.105 5.269 0.825 1.00 0.00 N ATOM 905 CA PRO A 61 -14.375 6.013 0.925 1.00 0.00 C ATOM 906 C PRO A 61 -15.061 6.169 -0.450 1.00 0.00 C ATOM 907 O PRO A 61 -16.073 6.831 -0.565 1.00 0.00 O ATOM 908 CB PRO A 61 -13.977 7.394 1.467 1.00 0.00 C ATOM 909 CG PRO A 61 -12.422 7.430 1.564 1.00 0.00 C ATOM 910 CD PRO A 61 -11.901 6.056 1.116 1.00 0.00 C ATOM 0 HA PRO A 61 -15.088 5.490 1.563 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -14.338 8.183 0.807 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -14.426 7.566 2.445 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -12.016 8.219 0.931 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -12.106 7.646 2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.264 6.143 0.236 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.302 5.587 1.897 1.00 0.00 H new ATOM 918 N ASN A 62 -14.529 5.579 -1.485 1.00 0.00 N ATOM 919 CA ASN A 62 -15.170 5.719 -2.825 1.00 0.00 C ATOM 920 C ASN A 62 -15.891 4.421 -3.194 1.00 0.00 C ATOM 921 O ASN A 62 -16.966 4.438 -3.758 1.00 0.00 O ATOM 922 CB ASN A 62 -14.098 6.013 -3.875 1.00 0.00 C ATOM 923 CG ASN A 62 -14.616 7.060 -4.861 1.00 0.00 C ATOM 924 OD1 ASN A 62 -15.249 8.109 -4.408 1.00 0.00 O flip ATOM 925 ND2 ASN A 62 -14.443 6.925 -6.056 1.00 0.00 N flip ATOM 0 H ASN A 62 -13.683 5.009 -1.463 1.00 0.00 H new ATOM 0 HA ASN A 62 -15.889 6.537 -2.793 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -13.190 6.373 -3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -13.835 5.098 -4.406 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.949 6.106 -6.410 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -14.792 7.631 -6.705 1.00 0.00 H new ATOM 932 N LYS A 63 -15.307 3.300 -2.886 1.00 0.00 N ATOM 933 CA LYS A 63 -15.958 2.008 -3.228 1.00 0.00 C ATOM 934 C LYS A 63 -16.053 1.140 -1.970 1.00 0.00 C ATOM 935 O LYS A 63 -16.275 1.635 -0.883 1.00 0.00 O ATOM 936 CB LYS A 63 -15.125 1.286 -4.294 1.00 0.00 C ATOM 937 CG LYS A 63 -14.458 2.316 -5.214 1.00 0.00 C ATOM 938 CD LYS A 63 -13.401 1.625 -6.082 1.00 0.00 C ATOM 939 CE LYS A 63 -12.825 2.634 -7.076 1.00 0.00 C ATOM 940 NZ LYS A 63 -13.839 2.926 -8.127 1.00 0.00 N ATOM 0 H LYS A 63 -14.407 3.222 -2.412 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.960 2.192 -3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -14.367 0.665 -3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -15.761 0.621 -4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -15.207 2.792 -5.846 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.996 3.104 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.606 1.221 -5.455 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.845 0.784 -6.615 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.546 3.552 -6.559 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.918 2.236 -7.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.371 3.354 -8.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.306 2.042 -8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.549 3.586 -7.750 1.00 0.00 H new ATOM 954 N SER A 64 -15.889 -0.151 -2.105 1.00 0.00 N ATOM 955 CA SER A 64 -15.970 -1.040 -0.912 1.00 0.00 C ATOM 956 C SER A 64 -15.787 -2.497 -1.347 1.00 0.00 C ATOM 957 O SER A 64 -16.710 -3.137 -1.812 1.00 0.00 O ATOM 958 CB SER A 64 -17.335 -0.872 -0.247 1.00 0.00 C ATOM 959 OG SER A 64 -17.217 -1.130 1.146 1.00 0.00 O ATOM 0 H SER A 64 -15.703 -0.625 -2.989 1.00 0.00 H new ATOM 0 HA SER A 64 -15.185 -0.773 -0.204 1.00 0.00 H new ATOM 0 HB2 SER A 64 -17.709 0.139 -0.410 1.00 0.00 H new ATOM 0 HB3 SER A 64 -18.056 -1.555 -0.695 1.00 0.00 H new ATOM 0 HG SER A 64 -18.092 -1.021 1.574 1.00 0.00 H new ATOM 965 N CYS A 65 -14.602 -3.025 -1.202 1.00 0.00 N ATOM 966 CA CYS A 65 -14.361 -4.440 -1.609 1.00 0.00 C ATOM 967 C CYS A 65 -14.921 -5.380 -0.542 1.00 0.00 C ATOM 968 O CYS A 65 -15.646 -6.292 -0.905 1.00 0.00 O ATOM 969 CB CYS A 65 -12.855 -4.675 -1.758 1.00 0.00 C ATOM 970 SG CYS A 65 -12.547 -6.405 -2.193 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.616 -5.171 0.621 1.00 0.00 O ATOM 0 H CYS A 65 -13.791 -2.539 -0.820 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.857 -4.636 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.449 -4.019 -2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.345 -4.428 -0.827 1.00 0.00 H new