USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=19 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 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 150:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 155:sc= -0.0448 (180deg=-0.55) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -1.39! USER MOD Single : A 13 LYS NZ :NH3+ 146:sc= -0.0368 (180deg=-0.691) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0606) USER MOD Single : A 22 ASN : amide:sc= -0.182 X(o=-0.18,f=-0.014) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.567 F(o=-1.5!,f=-0.57) USER MOD Single : A 26 ASN : amide:sc= -1.59! C(o=-1.6!,f=-5!) USER MOD Single : A 27 THR OG1 : rot 80:sc= 0.314 USER MOD Single : A 30 LYS NZ :NH3+ 148:sc= -0.199 (180deg=-1.45!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -2.67! C(o=-2.7!,f=-3.3!) USER MOD Single : A 34 GLN : amide:sc= -0.0606 K(o=-0.061,f=-1.1) USER MOD Single : A 37 SER OG : rot 107:sc= 1.69 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -103:sc= 0.747 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 85:sc= -0.669 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot -49:sc= 0.964 USER MOD Single : A 62 ASN : amide:sc= -3.02! C(o=-3!,f=-9.9!) USER MOD Single : A 63 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.0932) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0041 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.240 8.480 10.014 1.00 0.00 N ATOM 2 CA LYS A 1 1.187 8.362 8.967 1.00 0.00 C ATOM 3 C LYS A 1 1.532 7.211 8.021 1.00 0.00 C ATOM 4 O LYS A 1 2.253 7.381 7.057 1.00 0.00 O ATOM 5 CB LYS A 1 1.107 9.669 8.173 1.00 0.00 C ATOM 6 CG LYS A 1 0.195 9.480 6.954 1.00 0.00 C ATOM 7 CD LYS A 1 -1.107 10.256 7.158 1.00 0.00 C ATOM 8 CE LYS A 1 -2.270 9.454 6.570 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.680 10.053 5.268 1.00 0.00 N ATOM 0 H1 LYS A 1 2.004 9.263 10.657 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.293 7.593 10.554 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.158 8.667 9.563 1.00 0.00 H new ATOM 0 HA LYS A 1 0.226 8.165 9.441 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.722 10.468 8.807 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.103 9.971 7.850 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.700 9.828 6.053 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.020 8.421 6.810 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.274 10.436 8.220 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.042 11.231 6.676 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.973 8.415 6.427 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.112 9.453 7.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.470 9.508 4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.979 11.038 5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.877 10.032 4.608 1.00 0.00 H new ATOM 25 N GLU A 2 1.017 6.044 8.284 1.00 0.00 N ATOM 26 CA GLU A 2 1.310 4.890 7.395 1.00 0.00 C ATOM 27 C GLU A 2 0.036 4.497 6.645 1.00 0.00 C ATOM 28 O GLU A 2 -1.021 5.056 6.865 1.00 0.00 O ATOM 29 CB GLU A 2 1.805 3.706 8.230 1.00 0.00 C ATOM 30 CG GLU A 2 0.633 3.076 8.988 1.00 0.00 C ATOM 31 CD GLU A 2 1.157 2.342 10.227 1.00 0.00 C ATOM 32 OE1 GLU A 2 1.464 1.166 10.109 1.00 0.00 O ATOM 33 OE2 GLU A 2 1.242 2.969 11.269 1.00 0.00 O ATOM 0 H GLU A 2 0.407 5.840 9.075 1.00 0.00 H new ATOM 0 HA GLU A 2 2.084 5.168 6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.272 2.964 7.583 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.567 4.040 8.934 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.079 3.847 9.284 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.099 2.381 8.340 1.00 0.00 H new ATOM 40 N GLY A 3 0.123 3.545 5.759 1.00 0.00 N ATOM 41 CA GLY A 3 -1.088 3.128 4.999 1.00 0.00 C ATOM 42 C GLY A 3 -0.738 1.976 4.053 1.00 0.00 C ATOM 43 O GLY A 3 0.115 2.098 3.199 1.00 0.00 O ATOM 0 H GLY A 3 0.978 3.039 5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.872 2.818 5.689 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.479 3.971 4.430 1.00 0.00 H new ATOM 47 N TYR A 4 -1.395 0.858 4.202 1.00 0.00 N ATOM 48 CA TYR A 4 -1.106 -0.304 3.316 1.00 0.00 C ATOM 49 C TYR A 4 -1.659 -0.035 1.919 1.00 0.00 C ATOM 50 O TYR A 4 -2.810 0.319 1.753 1.00 0.00 O ATOM 51 CB TYR A 4 -1.764 -1.554 3.894 1.00 0.00 C ATOM 52 CG TYR A 4 -0.958 -2.045 5.072 1.00 0.00 C ATOM 53 CD1 TYR A 4 -0.808 -1.237 6.208 1.00 0.00 C ATOM 54 CD2 TYR A 4 -0.366 -3.314 5.034 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.067 -1.697 7.301 1.00 0.00 C ATOM 56 CE2 TYR A 4 0.377 -3.772 6.128 1.00 0.00 C ATOM 57 CZ TYR A 4 0.524 -2.962 7.263 1.00 0.00 C ATOM 58 OH TYR A 4 1.254 -3.415 8.342 1.00 0.00 O ATOM 0 H TYR A 4 -2.121 0.700 4.901 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.028 -0.454 3.252 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.784 -1.331 4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -1.826 -2.331 3.132 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.265 -0.259 6.239 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.483 -3.939 4.161 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.048 -1.074 8.175 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.837 -4.749 6.098 1.00 0.00 H new ATOM 0 HH TYR A 4 1.191 -4.392 8.393 1.00 0.00 H new ATOM 68 N LEU A 5 -0.851 -0.205 0.908 1.00 0.00 N ATOM 69 CA LEU A 5 -1.339 0.036 -0.477 1.00 0.00 C ATOM 70 C LEU A 5 -2.704 -0.624 -0.638 1.00 0.00 C ATOM 71 O LEU A 5 -3.047 -1.533 0.088 1.00 0.00 O ATOM 72 CB LEU A 5 -0.362 -0.574 -1.481 1.00 0.00 C ATOM 73 CG LEU A 5 1.046 -0.057 -1.201 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.949 -1.233 -0.836 1.00 0.00 C ATOM 75 CD2 LEU A 5 1.590 0.639 -2.452 1.00 0.00 C ATOM 0 H LEU A 5 0.123 -0.499 0.982 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.417 1.108 -0.658 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.382 -1.661 -1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.660 -0.316 -2.497 1.00 0.00 H new ATOM 0 HG LEU A 5 1.020 0.653 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.957 -0.869 -0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.558 -1.730 0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.977 -1.941 -1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.596 1.009 -2.254 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.621 -0.071 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.941 1.475 -2.715 1.00 0.00 H new ATOM 87 N VAL A 6 -3.487 -0.181 -1.580 1.00 0.00 N ATOM 88 CA VAL A 6 -4.829 -0.797 -1.772 1.00 0.00 C ATOM 89 C VAL A 6 -5.159 -0.858 -3.258 1.00 0.00 C ATOM 90 O VAL A 6 -4.456 -0.314 -4.086 1.00 0.00 O ATOM 91 CB VAL A 6 -5.890 0.047 -1.068 1.00 0.00 C ATOM 92 CG1 VAL A 6 -5.671 -0.001 0.442 1.00 0.00 C ATOM 93 CG2 VAL A 6 -5.788 1.495 -1.554 1.00 0.00 C ATOM 0 H VAL A 6 -3.258 0.577 -2.223 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.818 -1.803 -1.353 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.879 -0.349 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.430 0.603 0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.744 -1.032 0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.682 0.392 0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.544 2.101 -1.054 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.798 1.887 -1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.950 1.529 -2.631 1.00 0.00 H new ATOM 103 N LYS A 7 -6.237 -1.502 -3.602 1.00 0.00 N ATOM 104 CA LYS A 7 -6.630 -1.583 -5.029 1.00 0.00 C ATOM 105 C LYS A 7 -7.164 -0.216 -5.461 1.00 0.00 C ATOM 106 O LYS A 7 -8.333 0.073 -5.310 1.00 0.00 O ATOM 107 CB LYS A 7 -7.713 -2.649 -5.197 1.00 0.00 C ATOM 108 CG LYS A 7 -7.058 -4.001 -5.489 1.00 0.00 C ATOM 109 CD LYS A 7 -6.913 -4.184 -6.999 1.00 0.00 C ATOM 110 CE LYS A 7 -8.203 -4.780 -7.564 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.968 -3.722 -8.284 1.00 0.00 N ATOM 0 H LYS A 7 -6.863 -1.977 -2.952 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.773 -1.854 -5.646 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.318 -2.714 -4.292 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.385 -2.375 -6.011 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.080 -4.054 -5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.661 -4.807 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.703 -3.226 -7.474 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.070 -4.839 -7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.970 -5.600 -8.243 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.808 -5.195 -6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.582 -4.163 -8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.552 -3.193 -7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.305 -3.071 -8.751 1.00 0.00 H new ATOM 125 N LYS A 8 -6.293 0.628 -5.973 1.00 0.00 N ATOM 126 CA LYS A 8 -6.698 2.009 -6.410 1.00 0.00 C ATOM 127 C LYS A 8 -8.175 2.050 -6.812 1.00 0.00 C ATOM 128 O LYS A 8 -8.972 2.741 -6.210 1.00 0.00 O ATOM 129 CB LYS A 8 -5.844 2.427 -7.608 1.00 0.00 C ATOM 130 CG LYS A 8 -5.448 3.898 -7.468 1.00 0.00 C ATOM 131 CD LYS A 8 -4.016 3.997 -6.942 1.00 0.00 C ATOM 132 CE LYS A 8 -3.102 4.515 -8.052 1.00 0.00 C ATOM 133 NZ LYS A 8 -1.721 3.991 -7.844 1.00 0.00 N ATOM 0 H LYS A 8 -5.305 0.415 -6.108 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.547 2.693 -5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.952 1.804 -7.666 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.399 2.276 -8.534 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.527 4.399 -8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.132 4.406 -6.788 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.978 4.666 -6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.674 3.020 -6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.479 4.200 -9.025 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.093 5.605 -8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.099 4.343 -8.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.363 4.313 -6.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.737 2.951 -7.866 1.00 0.00 H new ATOM 147 N SER A 9 -8.543 1.327 -7.829 1.00 0.00 N ATOM 148 CA SER A 9 -9.965 1.336 -8.275 1.00 0.00 C ATOM 149 C SER A 9 -10.891 1.071 -7.081 1.00 0.00 C ATOM 150 O SER A 9 -11.553 1.962 -6.587 1.00 0.00 O ATOM 151 CB SER A 9 -10.166 0.253 -9.339 1.00 0.00 C ATOM 152 OG SER A 9 -11.362 -0.469 -9.067 1.00 0.00 O ATOM 0 H SER A 9 -7.921 0.729 -8.373 1.00 0.00 H new ATOM 0 HA SER A 9 -10.206 2.312 -8.697 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.221 0.707 -10.328 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.313 -0.426 -9.347 1.00 0.00 H new ATOM 0 HG SER A 9 -11.489 -1.160 -9.750 1.00 0.00 H new ATOM 158 N ASP A 10 -10.946 -0.147 -6.620 1.00 0.00 N ATOM 159 CA ASP A 10 -11.832 -0.469 -5.465 1.00 0.00 C ATOM 160 C ASP A 10 -11.831 -1.980 -5.231 1.00 0.00 C ATOM 161 O ASP A 10 -12.834 -2.645 -5.388 1.00 0.00 O ATOM 162 CB ASP A 10 -13.259 -0.003 -5.772 1.00 0.00 C ATOM 163 CG ASP A 10 -13.576 -0.261 -7.246 1.00 0.00 C ATOM 164 OD1 ASP A 10 -13.610 -1.418 -7.630 1.00 0.00 O ATOM 165 OD2 ASP A 10 -13.780 0.703 -7.966 1.00 0.00 O ATOM 0 H ASP A 10 -10.416 -0.935 -6.993 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.467 0.039 -4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.970 -0.533 -5.138 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.362 1.059 -5.548 1.00 0.00 H new ATOM 170 N GLY A 11 -10.707 -2.526 -4.856 1.00 0.00 N ATOM 171 CA GLY A 11 -10.631 -3.994 -4.608 1.00 0.00 C ATOM 172 C GLY A 11 -9.968 -4.246 -3.255 1.00 0.00 C ATOM 173 O GLY A 11 -8.890 -4.802 -3.174 1.00 0.00 O ATOM 0 H GLY A 11 -9.835 -2.017 -4.710 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -11.630 -4.429 -4.622 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.061 -4.479 -5.401 1.00 0.00 H new ATOM 177 N CYS A 12 -10.617 -3.855 -2.191 1.00 0.00 N ATOM 178 CA CYS A 12 -10.052 -4.074 -0.840 1.00 0.00 C ATOM 179 C CYS A 12 -8.569 -3.673 -0.817 1.00 0.00 C ATOM 180 O CYS A 12 -8.034 -3.181 -1.788 1.00 0.00 O ATOM 181 CB CYS A 12 -10.212 -5.537 -0.510 1.00 0.00 C ATOM 182 SG CYS A 12 -11.602 -5.754 0.632 1.00 0.00 S ATOM 0 H CYS A 12 -11.524 -3.389 -2.207 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.572 -3.463 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.385 -6.109 -1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.296 -5.921 -0.061 1.00 0.00 H new ATOM 187 N LYS A 13 -7.906 -3.866 0.291 1.00 0.00 N ATOM 188 CA LYS A 13 -6.464 -3.484 0.373 1.00 0.00 C ATOM 189 C LYS A 13 -5.655 -4.316 -0.624 1.00 0.00 C ATOM 190 O LYS A 13 -6.180 -5.182 -1.293 1.00 0.00 O ATOM 191 CB LYS A 13 -5.947 -3.749 1.790 1.00 0.00 C ATOM 192 CG LYS A 13 -6.044 -5.243 2.094 1.00 0.00 C ATOM 193 CD LYS A 13 -6.005 -5.458 3.606 1.00 0.00 C ATOM 194 CE LYS A 13 -6.206 -6.942 3.914 1.00 0.00 C ATOM 195 NZ LYS A 13 -5.185 -7.744 3.182 1.00 0.00 N ATOM 0 H LYS A 13 -8.298 -4.270 1.142 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.356 -2.426 0.135 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.914 -3.415 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.531 -3.181 2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.967 -5.650 1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.221 -5.776 1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.051 -5.118 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.783 -4.867 4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.121 -7.117 4.987 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.208 -7.253 3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.917 -8.570 3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.580 -8.064 2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.344 -7.158 3.006 1.00 0.00 H new ATOM 209 N TYR A 14 -4.376 -4.066 -0.722 1.00 0.00 N ATOM 210 CA TYR A 14 -3.536 -4.848 -1.666 1.00 0.00 C ATOM 211 C TYR A 14 -2.766 -5.899 -0.879 1.00 0.00 C ATOM 212 O TYR A 14 -1.984 -5.587 -0.004 1.00 0.00 O ATOM 213 CB TYR A 14 -2.556 -3.917 -2.377 1.00 0.00 C ATOM 214 CG TYR A 14 -2.041 -4.591 -3.626 1.00 0.00 C ATOM 215 CD1 TYR A 14 -1.244 -5.738 -3.527 1.00 0.00 C ATOM 216 CD2 TYR A 14 -2.363 -4.070 -4.883 1.00 0.00 C ATOM 217 CE1 TYR A 14 -0.771 -6.364 -4.687 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.891 -4.697 -6.043 1.00 0.00 C ATOM 219 CZ TYR A 14 -1.095 -5.843 -5.944 1.00 0.00 C ATOM 220 OH TYR A 14 -0.630 -6.461 -7.087 1.00 0.00 O ATOM 0 H TYR A 14 -3.880 -3.353 -0.187 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.168 -5.331 -2.411 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.049 -2.979 -2.633 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.726 -3.670 -1.715 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.994 -6.140 -2.556 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.976 -3.184 -4.959 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.156 -7.249 -4.611 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.142 -4.296 -7.014 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.947 -5.973 -7.875 1.00 0.00 H new ATOM 230 N ASP A 15 -2.994 -7.143 -1.168 1.00 0.00 N ATOM 231 CA ASP A 15 -2.293 -8.214 -0.423 1.00 0.00 C ATOM 232 C ASP A 15 -1.120 -8.746 -1.249 1.00 0.00 C ATOM 233 O ASP A 15 -0.978 -8.453 -2.419 1.00 0.00 O ATOM 234 CB ASP A 15 -3.298 -9.342 -0.121 1.00 0.00 C ATOM 235 CG ASP A 15 -2.611 -10.717 -0.137 1.00 0.00 C ATOM 236 OD1 ASP A 15 -2.006 -11.065 0.861 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.701 -11.390 -1.152 1.00 0.00 O ATOM 0 H ASP A 15 -3.638 -7.465 -1.891 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.896 -7.820 0.513 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.757 -9.173 0.853 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.101 -9.325 -0.858 1.00 0.00 H new ATOM 242 N CYS A 16 -0.295 -9.543 -0.639 1.00 0.00 N ATOM 243 CA CYS A 16 0.858 -10.130 -1.361 1.00 0.00 C ATOM 244 C CYS A 16 0.969 -11.609 -0.976 1.00 0.00 C ATOM 245 O CYS A 16 -0.022 -12.304 -0.886 1.00 0.00 O ATOM 246 CB CYS A 16 2.145 -9.379 -0.989 1.00 0.00 C ATOM 247 SG CYS A 16 2.432 -9.482 0.796 1.00 0.00 S ATOM 0 H CYS A 16 -0.372 -9.815 0.341 1.00 0.00 H new ATOM 0 HA CYS A 16 0.713 -10.042 -2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.992 -9.805 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.067 -8.335 -1.293 1.00 0.00 H new ATOM 252 N PHE A 17 2.153 -12.103 -0.753 1.00 0.00 N ATOM 253 CA PHE A 17 2.293 -13.533 -0.381 1.00 0.00 C ATOM 254 C PHE A 17 3.393 -13.688 0.660 1.00 0.00 C ATOM 255 O PHE A 17 3.146 -13.648 1.850 1.00 0.00 O ATOM 256 CB PHE A 17 2.664 -14.334 -1.624 1.00 0.00 C ATOM 257 CG PHE A 17 3.030 -15.745 -1.226 1.00 0.00 C ATOM 258 CD1 PHE A 17 2.045 -16.615 -0.743 1.00 0.00 C ATOM 259 CD2 PHE A 17 4.356 -16.182 -1.339 1.00 0.00 C ATOM 260 CE1 PHE A 17 2.387 -17.924 -0.376 1.00 0.00 C ATOM 261 CE2 PHE A 17 4.696 -17.491 -0.971 1.00 0.00 C ATOM 262 CZ PHE A 17 3.711 -18.361 -0.490 1.00 0.00 C ATOM 0 H PHE A 17 3.026 -11.579 -0.812 1.00 0.00 H new ATOM 0 HA PHE A 17 1.352 -13.896 0.032 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.828 -14.348 -2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.501 -13.861 -2.137 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.023 -16.278 -0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.116 -15.510 -1.710 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.627 -18.596 -0.005 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.718 -17.828 -1.059 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.973 -19.370 -0.207 1.00 0.00 H new ATOM 272 N TRP A 18 4.609 -13.875 0.227 1.00 0.00 N ATOM 273 CA TRP A 18 5.717 -14.040 1.195 1.00 0.00 C ATOM 274 C TRP A 18 5.703 -12.878 2.184 1.00 0.00 C ATOM 275 O TRP A 18 5.059 -11.871 1.965 1.00 0.00 O ATOM 276 CB TRP A 18 7.051 -14.061 0.451 1.00 0.00 C ATOM 277 CG TRP A 18 8.130 -14.499 1.381 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.329 -13.901 1.496 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.135 -15.617 2.322 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.077 -14.569 2.452 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.382 -15.635 2.990 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.188 -16.605 2.661 1.00 0.00 C ATOM 283 CZ2 TRP A 18 9.683 -16.595 3.956 1.00 0.00 C ATOM 284 CZ3 TRP A 18 7.488 -17.575 3.635 1.00 0.00 C ATOM 285 CH2 TRP A 18 8.734 -17.568 4.281 1.00 0.00 C ATOM 0 H TRP A 18 4.878 -13.920 -0.756 1.00 0.00 H new ATOM 0 HA TRP A 18 5.591 -14.979 1.734 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.994 -14.738 -0.402 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.276 -13.070 0.057 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.656 -13.039 0.934 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.024 -14.306 2.725 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.226 -16.617 2.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 10.643 -16.586 4.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.756 -18.328 3.887 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.959 -18.314 5.029 1.00 0.00 H new ATOM 296 N LEU A 19 6.406 -13.009 3.270 1.00 0.00 N ATOM 297 CA LEU A 19 6.436 -11.914 4.276 1.00 0.00 C ATOM 298 C LEU A 19 7.830 -11.283 4.290 1.00 0.00 C ATOM 299 O LEU A 19 8.832 -11.970 4.248 1.00 0.00 O ATOM 300 CB LEU A 19 6.117 -12.488 5.660 1.00 0.00 C ATOM 301 CG LEU A 19 4.793 -13.258 5.603 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.676 -14.173 6.823 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.626 -12.268 5.603 1.00 0.00 C ATOM 0 H LEU A 19 6.964 -13.830 3.506 1.00 0.00 H new ATOM 0 HA LEU A 19 5.696 -11.156 4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.920 -13.149 5.985 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.050 -11.683 6.392 1.00 0.00 H new ATOM 0 HG LEU A 19 4.766 -13.858 4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.734 -14.719 6.779 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.505 -14.880 6.828 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.706 -13.573 7.732 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.684 -12.816 5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.658 -11.668 6.512 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.703 -11.614 4.734 1.00 0.00 H new ATOM 315 N GLY A 20 7.906 -9.984 4.346 1.00 0.00 N ATOM 316 CA GLY A 20 9.239 -9.320 4.359 1.00 0.00 C ATOM 317 C GLY A 20 9.253 -8.170 3.350 1.00 0.00 C ATOM 318 O GLY A 20 8.268 -7.888 2.700 1.00 0.00 O ATOM 0 H GLY A 20 7.105 -9.354 4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.458 -8.943 5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.018 -10.042 4.113 1.00 0.00 H new ATOM 322 N LYS A 21 10.367 -7.505 3.219 1.00 0.00 N ATOM 323 CA LYS A 21 10.456 -6.370 2.256 1.00 0.00 C ATOM 324 C LYS A 21 10.157 -6.862 0.839 1.00 0.00 C ATOM 325 O LYS A 21 10.865 -7.686 0.295 1.00 0.00 O ATOM 326 CB LYS A 21 11.866 -5.781 2.295 1.00 0.00 C ATOM 327 CG LYS A 21 12.068 -5.025 3.605 1.00 0.00 C ATOM 328 CD LYS A 21 13.122 -3.938 3.405 1.00 0.00 C ATOM 329 CE LYS A 21 14.064 -3.919 4.603 1.00 0.00 C ATOM 330 NZ LYS A 21 13.309 -3.499 5.817 1.00 0.00 N ATOM 0 H LYS A 21 11.223 -7.699 3.739 1.00 0.00 H new ATOM 0 HA LYS A 21 9.728 -5.609 2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.606 -6.576 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.014 -5.110 1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.128 -4.580 3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.383 -5.713 4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.684 -4.125 2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.641 -2.966 3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.498 -4.907 4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.891 -3.233 4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.977 -3.288 6.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.750 -2.649 5.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.672 -4.266 6.112 1.00 0.00 H new ATOM 344 N ASN A 22 9.119 -6.353 0.232 1.00 0.00 N ATOM 345 CA ASN A 22 8.777 -6.779 -1.156 1.00 0.00 C ATOM 346 C ASN A 22 9.195 -5.678 -2.134 1.00 0.00 C ATOM 347 O ASN A 22 8.749 -4.552 -2.043 1.00 0.00 O ATOM 348 CB ASN A 22 7.268 -7.012 -1.266 1.00 0.00 C ATOM 349 CG ASN A 22 7.003 -8.421 -1.801 1.00 0.00 C ATOM 350 OD1 ASN A 22 6.285 -8.591 -2.768 1.00 0.00 O ATOM 351 ND2 ASN A 22 7.551 -9.447 -1.211 1.00 0.00 N ATOM 0 H ASN A 22 8.492 -5.659 0.638 1.00 0.00 H new ATOM 0 HA ASN A 22 9.302 -7.704 -1.395 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.799 -6.889 -0.290 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.823 -6.271 -1.930 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.377 -10.389 -1.561 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.154 -9.307 -0.400 1.00 0.00 H new ATOM 358 N GLU A 23 10.053 -5.993 -3.062 1.00 0.00 N ATOM 359 CA GLU A 23 10.511 -4.968 -4.042 1.00 0.00 C ATOM 360 C GLU A 23 9.310 -4.381 -4.787 1.00 0.00 C ATOM 361 O GLU A 23 9.339 -3.251 -5.235 1.00 0.00 O ATOM 362 CB GLU A 23 11.459 -5.620 -5.050 1.00 0.00 C ATOM 363 CG GLU A 23 12.627 -4.676 -5.341 1.00 0.00 C ATOM 364 CD GLU A 23 12.348 -3.900 -6.631 1.00 0.00 C ATOM 365 OE1 GLU A 23 11.589 -4.399 -7.447 1.00 0.00 O ATOM 366 OE2 GLU A 23 12.899 -2.822 -6.782 1.00 0.00 O ATOM 0 H GLU A 23 10.459 -6.920 -3.185 1.00 0.00 H new ATOM 0 HA GLU A 23 11.027 -4.170 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.832 -6.565 -4.655 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.924 -5.848 -5.972 1.00 0.00 H new ATOM 0 HG2 GLU A 23 12.765 -3.984 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.552 -5.244 -5.439 1.00 0.00 H new ATOM 373 N HIS A 24 8.261 -5.137 -4.937 1.00 0.00 N ATOM 374 CA HIS A 24 7.070 -4.617 -5.668 1.00 0.00 C ATOM 375 C HIS A 24 6.478 -3.411 -4.927 1.00 0.00 C ATOM 376 O HIS A 24 6.609 -2.283 -5.357 1.00 0.00 O ATOM 377 CB HIS A 24 6.015 -5.718 -5.777 1.00 0.00 C ATOM 378 CG HIS A 24 4.906 -5.244 -6.670 1.00 0.00 C ATOM 379 ND1 HIS A 24 4.565 -3.992 -7.114 1.00 0.00 N flip ATOM 380 CD2 HIS A 24 3.979 -6.110 -7.227 1.00 0.00 C flip ATOM 381 CE1 HIS A 24 3.447 -4.074 -7.936 1.00 0.00 C flip ATOM 382 NE2 HIS A 24 3.135 -5.373 -7.971 1.00 0.00 N flip ATOM 0 H HIS A 24 8.175 -6.091 -4.587 1.00 0.00 H new ATOM 0 HA HIS A 24 7.377 -4.304 -6.666 1.00 0.00 H new ATOM 0 HB2 HIS A 24 6.460 -6.628 -6.180 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.624 -5.964 -4.790 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.941 -7.180 -7.089 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.940 -3.263 -8.438 1.00 0.00 H new ATOM 0 HE2 HIS A 24 2.352 -5.759 -8.498 1.00 0.00 H new ATOM 390 N CYS A 25 5.821 -3.642 -3.819 1.00 0.00 N ATOM 391 CA CYS A 25 5.209 -2.506 -3.053 1.00 0.00 C ATOM 392 C CYS A 25 6.302 -1.560 -2.525 1.00 0.00 C ATOM 393 O CYS A 25 6.011 -0.534 -1.945 1.00 0.00 O ATOM 394 CB CYS A 25 4.399 -3.057 -1.868 1.00 0.00 C ATOM 395 SG CYS A 25 5.330 -4.372 -1.042 1.00 0.00 S ATOM 0 H CYS A 25 5.680 -4.565 -3.409 1.00 0.00 H new ATOM 0 HA CYS A 25 4.553 -1.950 -3.723 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.181 -2.256 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.442 -3.443 -2.219 1.00 0.00 H new ATOM 400 N ASN A 26 7.552 -1.895 -2.712 1.00 0.00 N ATOM 401 CA ASN A 26 8.644 -1.010 -2.209 1.00 0.00 C ATOM 402 C ASN A 26 8.905 0.129 -3.205 1.00 0.00 C ATOM 403 O ASN A 26 9.012 1.278 -2.831 1.00 0.00 O ATOM 404 CB ASN A 26 9.924 -1.832 -2.042 1.00 0.00 C ATOM 405 CG ASN A 26 11.107 -0.892 -1.796 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.458 -0.102 -2.650 1.00 0.00 O ATOM 407 ND2 ASN A 26 11.738 -0.945 -0.655 1.00 0.00 N ATOM 0 H ASN A 26 7.863 -2.741 -3.190 1.00 0.00 H new ATOM 0 HA ASN A 26 8.343 -0.586 -1.251 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.817 -2.525 -1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.102 -2.432 -2.934 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.527 -0.323 -0.479 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.442 -1.609 0.061 1.00 0.00 H new ATOM 414 N THR A 27 9.030 -0.187 -4.465 1.00 0.00 N ATOM 415 CA THR A 27 9.304 0.874 -5.480 1.00 0.00 C ATOM 416 C THR A 27 8.117 1.838 -5.571 1.00 0.00 C ATOM 417 O THR A 27 8.283 3.015 -5.814 1.00 0.00 O ATOM 418 CB THR A 27 9.532 0.219 -6.848 1.00 0.00 C ATOM 419 OG1 THR A 27 10.449 -0.858 -6.708 1.00 0.00 O ATOM 420 CG2 THR A 27 10.097 1.250 -7.823 1.00 0.00 C ATOM 0 H THR A 27 8.955 -1.134 -4.837 1.00 0.00 H new ATOM 0 HA THR A 27 10.192 1.431 -5.182 1.00 0.00 H new ATOM 0 HB THR A 27 8.584 -0.158 -7.233 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.978 -1.647 -6.367 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.258 0.782 -8.794 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.392 2.074 -7.930 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.045 1.630 -7.442 1.00 0.00 H new ATOM 428 N GLU A 28 6.924 1.349 -5.387 1.00 0.00 N ATOM 429 CA GLU A 28 5.731 2.241 -5.475 1.00 0.00 C ATOM 430 C GLU A 28 5.693 3.198 -4.275 1.00 0.00 C ATOM 431 O GLU A 28 5.605 4.398 -4.434 1.00 0.00 O ATOM 432 CB GLU A 28 4.460 1.388 -5.493 1.00 0.00 C ATOM 433 CG GLU A 28 4.251 0.819 -6.899 1.00 0.00 C ATOM 434 CD GLU A 28 3.223 1.668 -7.651 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.255 2.877 -7.493 1.00 0.00 O ATOM 436 OE2 GLU A 28 2.423 1.094 -8.371 1.00 0.00 O ATOM 0 H GLU A 28 6.721 0.371 -5.179 1.00 0.00 H new ATOM 0 HA GLU A 28 5.792 2.829 -6.391 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.542 0.577 -4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.600 1.990 -5.201 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.196 0.809 -7.442 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.908 -0.214 -6.837 1.00 0.00 H new ATOM 443 N CYS A 29 5.750 2.682 -3.077 1.00 0.00 N ATOM 444 CA CYS A 29 5.711 3.579 -1.884 1.00 0.00 C ATOM 445 C CYS A 29 6.931 4.509 -1.898 1.00 0.00 C ATOM 446 O CYS A 29 6.878 5.625 -1.419 1.00 0.00 O ATOM 447 CB CYS A 29 5.730 2.736 -0.600 1.00 0.00 C ATOM 448 SG CYS A 29 4.044 2.215 -0.184 1.00 0.00 S ATOM 0 H CYS A 29 5.821 1.685 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 29 4.798 4.174 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.367 1.862 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.155 3.315 0.220 1.00 0.00 H new ATOM 453 N LYS A 30 8.032 4.055 -2.435 1.00 0.00 N ATOM 454 CA LYS A 30 9.258 4.909 -2.466 1.00 0.00 C ATOM 455 C LYS A 30 9.132 5.989 -3.551 1.00 0.00 C ATOM 456 O LYS A 30 9.836 6.978 -3.531 1.00 0.00 O ATOM 457 CB LYS A 30 10.481 4.034 -2.755 1.00 0.00 C ATOM 458 CG LYS A 30 11.593 4.370 -1.761 1.00 0.00 C ATOM 459 CD LYS A 30 12.847 4.805 -2.525 1.00 0.00 C ATOM 460 CE LYS A 30 13.405 6.088 -1.907 1.00 0.00 C ATOM 461 NZ LYS A 30 13.444 5.946 -0.423 1.00 0.00 N ATOM 0 H LYS A 30 8.137 3.131 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 30 9.373 5.396 -1.498 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.214 2.980 -2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.828 4.200 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.268 5.166 -1.091 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.815 3.502 -1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.598 4.016 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.606 4.970 -3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.406 6.284 -2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.784 6.939 -2.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.248 6.486 -0.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.559 6.311 -0.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.552 4.942 -0.173 1.00 0.00 H new ATOM 475 N ALA A 31 8.248 5.812 -4.500 1.00 0.00 N ATOM 476 CA ALA A 31 8.097 6.841 -5.576 1.00 0.00 C ATOM 477 C ALA A 31 8.111 8.240 -4.945 1.00 0.00 C ATOM 478 O ALA A 31 7.632 8.437 -3.847 1.00 0.00 O ATOM 479 CB ALA A 31 6.773 6.621 -6.313 1.00 0.00 C ATOM 0 H ALA A 31 7.628 5.006 -4.577 1.00 0.00 H new ATOM 0 HA ALA A 31 8.921 6.753 -6.284 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.664 7.371 -7.097 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.766 5.626 -6.759 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.946 6.709 -5.609 1.00 0.00 H new ATOM 485 N LYS A 32 8.665 9.213 -5.625 1.00 0.00 N ATOM 486 CA LYS A 32 8.710 10.590 -5.045 1.00 0.00 C ATOM 487 C LYS A 32 7.316 11.220 -5.097 1.00 0.00 C ATOM 488 O LYS A 32 7.113 12.335 -4.659 1.00 0.00 O ATOM 489 CB LYS A 32 9.693 11.464 -5.836 1.00 0.00 C ATOM 490 CG LYS A 32 9.435 11.312 -7.336 1.00 0.00 C ATOM 491 CD LYS A 32 9.956 12.550 -8.074 1.00 0.00 C ATOM 492 CE LYS A 32 11.466 12.674 -7.861 1.00 0.00 C ATOM 493 NZ LYS A 32 11.866 14.105 -7.969 1.00 0.00 N ATOM 0 H LYS A 32 9.085 9.115 -6.549 1.00 0.00 H new ATOM 0 HA LYS A 32 9.042 10.524 -4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.582 12.508 -5.543 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.718 11.175 -5.603 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.930 10.417 -7.712 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.368 11.188 -7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.733 12.472 -9.138 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.452 13.444 -7.707 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.739 12.282 -6.882 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.999 12.079 -8.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.892 14.190 -7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.618 14.464 -8.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.367 14.661 -7.245 1.00 0.00 H new ATOM 507 N ASN A 33 6.353 10.517 -5.628 1.00 0.00 N ATOM 508 CA ASN A 33 4.978 11.083 -5.702 1.00 0.00 C ATOM 509 C ASN A 33 4.141 10.560 -4.528 1.00 0.00 C ATOM 510 O ASN A 33 2.953 10.800 -4.446 1.00 0.00 O ATOM 511 CB ASN A 33 4.328 10.668 -7.025 1.00 0.00 C ATOM 512 CG ASN A 33 4.290 9.143 -7.118 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.628 8.490 -6.335 1.00 0.00 O ATOM 514 ND2 ASN A 33 4.977 8.543 -8.049 1.00 0.00 N ATOM 0 H ASN A 33 6.459 9.578 -6.012 1.00 0.00 H new ATOM 0 HA ASN A 33 5.029 12.170 -5.649 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.318 11.072 -7.089 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.890 11.080 -7.863 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.959 7.526 -8.121 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.532 9.091 -8.706 1.00 0.00 H new ATOM 521 N GLN A 34 4.753 9.853 -3.614 1.00 0.00 N ATOM 522 CA GLN A 34 3.991 9.325 -2.442 1.00 0.00 C ATOM 523 C GLN A 34 4.705 9.736 -1.150 1.00 0.00 C ATOM 524 O GLN A 34 4.149 10.415 -0.312 1.00 0.00 O ATOM 525 CB GLN A 34 3.922 7.798 -2.516 1.00 0.00 C ATOM 526 CG GLN A 34 2.501 7.367 -2.883 1.00 0.00 C ATOM 527 CD GLN A 34 2.071 6.213 -1.976 1.00 0.00 C ATOM 528 OE1 GLN A 34 1.737 6.419 -0.826 1.00 0.00 O ATOM 529 NE2 GLN A 34 2.065 4.999 -2.450 1.00 0.00 N ATOM 0 H GLN A 34 5.746 9.618 -3.628 1.00 0.00 H new ATOM 0 HA GLN A 34 2.980 9.733 -2.453 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.629 7.427 -3.258 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.209 7.364 -1.558 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.814 8.206 -2.773 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.461 7.058 -3.927 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.346 4.827 -3.415 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.780 4.221 -1.856 1.00 0.00 H new ATOM 538 N GLY A 35 5.937 9.330 -0.987 1.00 0.00 N ATOM 539 CA GLY A 35 6.687 9.697 0.249 1.00 0.00 C ATOM 540 C GLY A 35 6.963 8.442 1.079 1.00 0.00 C ATOM 541 O GLY A 35 7.777 8.448 1.982 1.00 0.00 O ATOM 0 H GLY A 35 6.455 8.761 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.626 10.183 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.111 10.413 0.836 1.00 0.00 H new ATOM 545 N GLY A 36 6.290 7.364 0.784 1.00 0.00 N ATOM 546 CA GLY A 36 6.514 6.111 1.562 1.00 0.00 C ATOM 547 C GLY A 36 7.963 5.648 1.385 1.00 0.00 C ATOM 548 O GLY A 36 8.363 5.222 0.321 1.00 0.00 O ATOM 0 H GLY A 36 5.596 7.296 0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.303 6.284 2.617 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.829 5.333 1.223 1.00 0.00 H new ATOM 552 N SER A 37 8.755 5.729 2.418 1.00 0.00 N ATOM 553 CA SER A 37 10.176 5.295 2.301 1.00 0.00 C ATOM 554 C SER A 37 10.295 3.811 2.663 1.00 0.00 C ATOM 555 O SER A 37 10.681 2.993 1.850 1.00 0.00 O ATOM 556 CB SER A 37 11.043 6.119 3.250 1.00 0.00 C ATOM 557 OG SER A 37 10.491 6.064 4.559 1.00 0.00 O ATOM 0 H SER A 37 8.481 6.076 3.337 1.00 0.00 H new ATOM 0 HA SER A 37 10.513 5.446 1.276 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.063 5.734 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.095 7.153 2.908 1.00 0.00 H new ATOM 0 HG SER A 37 11.053 5.497 5.127 1.00 0.00 H new ATOM 563 N TYR A 38 9.971 3.458 3.876 1.00 0.00 N ATOM 564 CA TYR A 38 10.071 2.030 4.287 1.00 0.00 C ATOM 565 C TYR A 38 8.733 1.338 4.049 1.00 0.00 C ATOM 566 O TYR A 38 7.698 1.791 4.501 1.00 0.00 O ATOM 567 CB TYR A 38 10.430 1.953 5.772 1.00 0.00 C ATOM 568 CG TYR A 38 11.468 3.002 6.088 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.820 2.751 5.823 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.079 4.229 6.640 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.783 3.726 6.112 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.041 5.203 6.928 1.00 0.00 C ATOM 573 CZ TYR A 38 13.393 4.952 6.663 1.00 0.00 C ATOM 574 OH TYR A 38 14.342 5.914 6.946 1.00 0.00 O ATOM 0 H TYR A 38 9.641 4.096 4.600 1.00 0.00 H new ATOM 0 HA TYR A 38 10.844 1.535 3.700 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.540 2.110 6.382 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.812 0.962 6.015 1.00 0.00 H new ATOM 0 HD1 TYR A 38 13.120 1.806 5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.036 4.423 6.843 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.826 3.532 5.910 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.741 6.149 7.355 1.00 0.00 H new ATOM 0 HH TYR A 38 13.903 6.705 7.323 1.00 0.00 H new ATOM 584 N GLY A 39 8.742 0.244 3.342 1.00 0.00 N ATOM 585 CA GLY A 39 7.472 -0.478 3.074 1.00 0.00 C ATOM 586 C GLY A 39 7.750 -1.974 2.958 1.00 0.00 C ATOM 587 O GLY A 39 8.638 -2.398 2.245 1.00 0.00 O ATOM 0 H GLY A 39 9.577 -0.181 2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.759 -0.291 3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.019 -0.109 2.154 1.00 0.00 H new ATOM 591 N TYR A 40 6.989 -2.778 3.644 1.00 0.00 N ATOM 592 CA TYR A 40 7.200 -4.251 3.563 1.00 0.00 C ATOM 593 C TYR A 40 5.859 -4.944 3.552 1.00 0.00 C ATOM 594 O TYR A 40 4.826 -4.317 3.599 1.00 0.00 O ATOM 595 CB TYR A 40 7.995 -4.754 4.771 1.00 0.00 C ATOM 596 CG TYR A 40 7.435 -4.168 6.052 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.105 -4.427 6.432 1.00 0.00 C ATOM 598 CD2 TYR A 40 8.246 -3.367 6.862 1.00 0.00 C ATOM 599 CE1 TYR A 40 5.598 -3.881 7.616 1.00 0.00 C ATOM 600 CE2 TYR A 40 7.736 -2.823 8.047 1.00 0.00 C ATOM 601 CZ TYR A 40 6.412 -3.080 8.423 1.00 0.00 C ATOM 602 OH TYR A 40 5.909 -2.539 9.589 1.00 0.00 O ATOM 0 H TYR A 40 6.230 -2.480 4.257 1.00 0.00 H new ATOM 0 HA TYR A 40 7.757 -4.470 2.652 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.955 -5.842 4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.044 -4.478 4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.476 -5.047 5.810 1.00 0.00 H new ATOM 0 HD2 TYR A 40 9.267 -3.168 6.573 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.577 -4.078 7.907 1.00 0.00 H new ATOM 0 HE2 TYR A 40 8.364 -2.205 8.671 1.00 0.00 H new ATOM 0 HH TYR A 40 5.700 -1.592 9.447 1.00 0.00 H new ATOM 612 N CYS A 41 5.869 -6.239 3.511 1.00 0.00 N ATOM 613 CA CYS A 41 4.586 -6.988 3.513 1.00 0.00 C ATOM 614 C CYS A 41 4.417 -7.699 4.853 1.00 0.00 C ATOM 615 O CYS A 41 5.159 -8.599 5.191 1.00 0.00 O ATOM 616 CB CYS A 41 4.581 -8.022 2.382 1.00 0.00 C ATOM 617 SG CYS A 41 3.197 -7.670 1.264 1.00 0.00 S ATOM 0 H CYS A 41 6.710 -6.815 3.476 1.00 0.00 H new ATOM 0 HA CYS A 41 3.763 -6.289 3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.524 -7.987 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.487 -9.028 2.792 1.00 0.00 H new ATOM 622 N TYR A 42 3.432 -7.312 5.610 1.00 0.00 N ATOM 623 CA TYR A 42 3.192 -7.967 6.916 1.00 0.00 C ATOM 624 C TYR A 42 2.427 -9.247 6.667 1.00 0.00 C ATOM 625 O TYR A 42 2.460 -9.781 5.577 1.00 0.00 O ATOM 626 CB TYR A 42 2.377 -7.046 7.804 1.00 0.00 C ATOM 627 CG TYR A 42 2.773 -7.248 9.247 1.00 0.00 C ATOM 628 CD1 TYR A 42 4.121 -7.189 9.617 1.00 0.00 C ATOM 629 CD2 TYR A 42 1.790 -7.494 10.214 1.00 0.00 C ATOM 630 CE1 TYR A 42 4.488 -7.377 10.955 1.00 0.00 C ATOM 631 CE2 TYR A 42 2.156 -7.681 11.551 1.00 0.00 C ATOM 632 CZ TYR A 42 3.505 -7.622 11.921 1.00 0.00 C ATOM 633 OH TYR A 42 3.867 -7.806 13.240 1.00 0.00 O ATOM 0 H TYR A 42 2.780 -6.564 5.375 1.00 0.00 H new ATOM 0 HA TYR A 42 4.138 -8.185 7.411 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.540 -6.008 7.514 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.314 -7.250 7.677 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.878 -6.999 8.871 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.750 -7.539 9.927 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.528 -7.333 11.241 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.399 -7.871 12.297 1.00 0.00 H new ATOM 0 HH TYR A 42 3.065 -7.964 13.780 1.00 0.00 H new ATOM 643 N ALA A 43 1.741 -9.736 7.666 1.00 0.00 N ATOM 644 CA ALA A 43 0.942 -11.004 7.517 1.00 0.00 C ATOM 645 C ALA A 43 0.559 -11.224 6.062 1.00 0.00 C ATOM 646 O ALA A 43 0.842 -12.251 5.482 1.00 0.00 O ATOM 647 CB ALA A 43 -0.328 -10.901 8.361 1.00 0.00 C ATOM 0 H ALA A 43 1.695 -9.311 8.592 1.00 0.00 H new ATOM 0 HA ALA A 43 1.549 -11.845 7.853 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.910 -11.817 8.256 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.059 -10.760 9.408 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.923 -10.053 8.022 1.00 0.00 H new ATOM 653 N PHE A 44 -0.062 -10.255 5.471 1.00 0.00 N ATOM 654 CA PHE A 44 -0.462 -10.374 4.036 1.00 0.00 C ATOM 655 C PHE A 44 -0.880 -9.000 3.494 1.00 0.00 C ATOM 656 O PHE A 44 -1.898 -8.870 2.842 1.00 0.00 O ATOM 657 CB PHE A 44 -1.642 -11.345 3.906 1.00 0.00 C ATOM 658 CG PHE A 44 -1.146 -12.768 4.003 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.217 -13.257 3.074 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.610 -13.597 5.029 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.244 -14.576 3.174 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.148 -14.913 5.130 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.222 -15.403 4.203 1.00 0.00 C ATOM 0 H PHE A 44 -0.316 -9.374 5.917 1.00 0.00 H new ATOM 0 HA PHE A 44 0.387 -10.748 3.463 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.373 -11.151 4.691 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.149 -11.191 2.953 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.143 -12.617 2.282 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.326 -13.220 5.744 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.958 -14.955 2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.506 -15.551 5.924 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.134 -16.420 4.281 1.00 0.00 H new ATOM 673 N ALA A 45 -0.108 -7.972 3.748 1.00 0.00 N ATOM 674 CA ALA A 45 -0.486 -6.617 3.230 1.00 0.00 C ATOM 675 C ALA A 45 0.742 -5.706 3.245 1.00 0.00 C ATOM 676 O ALA A 45 1.415 -5.581 4.244 1.00 0.00 O ATOM 677 CB ALA A 45 -1.581 -6.018 4.119 1.00 0.00 C ATOM 0 H ALA A 45 0.758 -8.009 4.285 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.858 -6.707 2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.856 -5.033 3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.456 -6.668 4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.211 -5.926 5.140 1.00 0.00 H new ATOM 683 N CYS A 46 1.044 -5.067 2.145 1.00 0.00 N ATOM 684 CA CYS A 46 2.238 -4.175 2.122 1.00 0.00 C ATOM 685 C CYS A 46 1.830 -2.751 2.507 1.00 0.00 C ATOM 686 O CYS A 46 0.733 -2.312 2.224 1.00 0.00 O ATOM 687 CB CYS A 46 2.860 -4.175 0.720 1.00 0.00 C ATOM 688 SG CYS A 46 4.659 -4.344 0.865 1.00 0.00 S ATOM 0 H CYS A 46 0.521 -5.124 1.271 1.00 0.00 H new ATOM 0 HA CYS A 46 2.972 -4.543 2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.452 -4.995 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.611 -3.251 0.199 1.00 0.00 H new ATOM 693 N TRP A 47 2.706 -2.022 3.157 1.00 0.00 N ATOM 694 CA TRP A 47 2.356 -0.629 3.558 1.00 0.00 C ATOM 695 C TRP A 47 3.631 0.231 3.631 1.00 0.00 C ATOM 696 O TRP A 47 4.732 -0.246 3.411 1.00 0.00 O ATOM 697 CB TRP A 47 1.601 -0.673 4.924 1.00 0.00 C ATOM 698 CG TRP A 47 2.424 -0.126 6.054 1.00 0.00 C ATOM 699 CD1 TRP A 47 1.966 0.720 7.003 1.00 0.00 C ATOM 700 CD2 TRP A 47 3.812 -0.376 6.373 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.994 1.006 7.879 1.00 0.00 N ATOM 702 CE2 TRP A 47 4.151 0.361 7.530 1.00 0.00 C ATOM 703 CE3 TRP A 47 4.799 -1.154 5.773 1.00 0.00 C ATOM 704 CZ2 TRP A 47 5.426 0.324 8.073 1.00 0.00 C ATOM 705 CZ3 TRP A 47 6.096 -1.198 6.317 1.00 0.00 C ATOM 706 CH2 TRP A 47 6.405 -0.452 7.467 1.00 0.00 C ATOM 0 H TRP A 47 3.641 -2.331 3.424 1.00 0.00 H new ATOM 0 HA TRP A 47 1.700 -0.172 2.818 1.00 0.00 H new ATOM 0 HB2 TRP A 47 0.676 -0.102 4.843 1.00 0.00 H new ATOM 0 HB3 TRP A 47 1.321 -1.702 5.148 1.00 0.00 H new ATOM 0 HD1 TRP A 47 0.960 1.109 7.066 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.903 1.622 8.687 1.00 0.00 H new ATOM 0 HE3 TRP A 47 4.568 -1.726 4.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 5.656 0.894 8.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 6.856 -1.807 5.849 1.00 0.00 H new ATOM 0 HH2 TRP A 47 7.403 -0.482 7.879 1.00 0.00 H new ATOM 717 N CYS A 48 3.483 1.498 3.929 1.00 0.00 N ATOM 718 CA CYS A 48 4.672 2.394 4.012 1.00 0.00 C ATOM 719 C CYS A 48 4.317 3.630 4.840 1.00 0.00 C ATOM 720 O CYS A 48 3.185 4.069 4.867 1.00 0.00 O ATOM 721 CB CYS A 48 5.103 2.825 2.603 1.00 0.00 C ATOM 722 SG CYS A 48 3.638 3.130 1.576 1.00 0.00 S ATOM 0 H CYS A 48 2.588 1.949 4.118 1.00 0.00 H new ATOM 0 HA CYS A 48 5.494 1.858 4.486 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.713 3.727 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.721 2.050 2.149 1.00 0.00 H new ATOM 727 N GLU A 49 5.276 4.191 5.525 1.00 0.00 N ATOM 728 CA GLU A 49 4.992 5.396 6.361 1.00 0.00 C ATOM 729 C GLU A 49 5.419 6.662 5.610 1.00 0.00 C ATOM 730 O GLU A 49 6.543 7.109 5.728 1.00 0.00 O ATOM 731 CB GLU A 49 5.786 5.300 7.670 1.00 0.00 C ATOM 732 CG GLU A 49 5.027 4.430 8.675 1.00 0.00 C ATOM 733 CD GLU A 49 5.945 4.095 9.855 1.00 0.00 C ATOM 734 OE1 GLU A 49 6.836 3.281 9.674 1.00 0.00 O ATOM 735 OE2 GLU A 49 5.741 4.659 10.917 1.00 0.00 O ATOM 0 H GLU A 49 6.244 3.869 5.543 1.00 0.00 H new ATOM 0 HA GLU A 49 3.924 5.443 6.574 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.771 4.875 7.478 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.944 6.296 8.084 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.139 4.954 9.028 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.686 3.513 8.194 1.00 0.00 H new ATOM 742 N GLY A 50 4.536 7.258 4.846 1.00 0.00 N ATOM 743 CA GLY A 50 4.925 8.500 4.112 1.00 0.00 C ATOM 744 C GLY A 50 3.963 8.779 2.950 1.00 0.00 C ATOM 745 O GLY A 50 4.280 8.538 1.803 1.00 0.00 O ATOM 0 H GLY A 50 3.577 6.943 4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.926 9.347 4.799 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.941 8.398 3.731 1.00 0.00 H new ATOM 749 N LEU A 51 2.803 9.314 3.233 1.00 0.00 N ATOM 750 CA LEU A 51 1.845 9.636 2.133 1.00 0.00 C ATOM 751 C LEU A 51 1.007 10.868 2.542 1.00 0.00 C ATOM 752 O LEU A 51 0.500 10.928 3.644 1.00 0.00 O ATOM 753 CB LEU A 51 0.924 8.438 1.855 1.00 0.00 C ATOM 754 CG LEU A 51 0.387 7.862 3.163 1.00 0.00 C ATOM 755 CD1 LEU A 51 -0.807 6.956 2.860 1.00 0.00 C ATOM 756 CD2 LEU A 51 1.483 7.041 3.848 1.00 0.00 C ATOM 0 H LEU A 51 2.479 9.541 4.173 1.00 0.00 H new ATOM 0 HA LEU A 51 2.401 9.856 1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.094 8.749 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.472 7.669 1.310 1.00 0.00 H new ATOM 0 HG LEU A 51 0.077 8.675 3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.195 6.542 3.791 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.588 7.536 2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.491 6.144 2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.100 6.630 4.782 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.791 6.227 3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.340 7.681 4.058 1.00 0.00 H new ATOM 768 N PRO A 52 0.891 11.817 1.633 1.00 0.00 N ATOM 769 CA PRO A 52 0.124 13.050 1.878 1.00 0.00 C ATOM 770 C PRO A 52 -1.351 12.741 2.153 1.00 0.00 C ATOM 771 O PRO A 52 -1.793 11.612 2.058 1.00 0.00 O ATOM 772 CB PRO A 52 0.266 13.870 0.586 1.00 0.00 C ATOM 773 CG PRO A 52 1.138 13.039 -0.402 1.00 0.00 C ATOM 774 CD PRO A 52 1.509 11.725 0.305 1.00 0.00 C ATOM 0 HA PRO A 52 0.494 13.584 2.753 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.713 14.076 0.153 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.733 14.833 0.792 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.589 12.838 -1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.035 13.592 -0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.134 10.862 -0.245 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.590 11.610 0.381 1.00 0.00 H new ATOM 782 N GLU A 53 -2.115 13.747 2.492 1.00 0.00 N ATOM 783 CA GLU A 53 -3.561 13.534 2.774 1.00 0.00 C ATOM 784 C GLU A 53 -4.344 13.560 1.460 1.00 0.00 C ATOM 785 O GLU A 53 -5.512 13.226 1.413 1.00 0.00 O ATOM 786 CB GLU A 53 -4.067 14.650 3.692 1.00 0.00 C ATOM 787 CG GLU A 53 -5.189 14.115 4.577 1.00 0.00 C ATOM 788 CD GLU A 53 -6.072 15.275 5.034 1.00 0.00 C ATOM 789 OE1 GLU A 53 -6.481 16.052 4.185 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.324 15.370 6.223 1.00 0.00 O ATOM 0 H GLU A 53 -1.795 14.711 2.585 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.701 12.569 3.261 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.251 15.025 4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.428 15.489 3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.784 13.385 4.028 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.771 13.599 5.441 1.00 0.00 H new ATOM 797 N SER A 54 -3.710 13.954 0.389 1.00 0.00 N ATOM 798 CA SER A 54 -4.418 14.001 -0.922 1.00 0.00 C ATOM 799 C SER A 54 -4.223 12.671 -1.658 1.00 0.00 C ATOM 800 O SER A 54 -4.704 12.485 -2.757 1.00 0.00 O ATOM 801 CB SER A 54 -3.847 15.138 -1.767 1.00 0.00 C ATOM 802 OG SER A 54 -4.000 16.366 -1.065 1.00 0.00 O ATOM 0 H SER A 54 -2.733 14.245 0.365 1.00 0.00 H new ATOM 0 HA SER A 54 -5.482 14.170 -0.754 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.794 14.956 -1.979 1.00 0.00 H new ATOM 0 HB3 SER A 54 -4.361 15.188 -2.727 1.00 0.00 H new ATOM 0 HG SER A 54 -3.633 17.098 -1.603 1.00 0.00 H new ATOM 808 N THR A 55 -3.520 11.745 -1.062 1.00 0.00 N ATOM 809 CA THR A 55 -3.296 10.439 -1.723 1.00 0.00 C ATOM 810 C THR A 55 -4.336 9.427 -1.201 1.00 0.00 C ATOM 811 O THR A 55 -4.475 9.254 -0.006 1.00 0.00 O ATOM 812 CB THR A 55 -1.889 9.959 -1.373 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.047 11.086 -1.173 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.331 9.102 -2.512 1.00 0.00 C ATOM 0 H THR A 55 -3.092 11.843 -0.141 1.00 0.00 H new ATOM 0 HA THR A 55 -3.398 10.533 -2.804 1.00 0.00 H new ATOM 0 HB THR A 55 -1.928 9.360 -0.463 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.132 11.398 -0.248 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.327 8.764 -2.255 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.977 8.238 -2.667 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.291 9.694 -3.427 1.00 0.00 H new ATOM 822 N PRO A 56 -5.037 8.787 -2.112 1.00 0.00 N ATOM 823 CA PRO A 56 -6.061 7.795 -1.749 1.00 0.00 C ATOM 824 C PRO A 56 -5.439 6.663 -0.924 1.00 0.00 C ATOM 825 O PRO A 56 -4.313 6.268 -1.150 1.00 0.00 O ATOM 826 CB PRO A 56 -6.593 7.263 -3.090 1.00 0.00 C ATOM 827 CG PRO A 56 -5.846 8.029 -4.223 1.00 0.00 C ATOM 828 CD PRO A 56 -4.859 9.000 -3.552 1.00 0.00 C ATOM 0 HA PRO A 56 -6.855 8.226 -1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.420 6.190 -3.173 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.669 7.419 -3.166 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.316 7.332 -4.872 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.553 8.573 -4.849 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.833 8.794 -3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -5.072 10.033 -3.828 1.00 0.00 H new ATOM 836 N THR A 57 -6.164 6.139 0.031 1.00 0.00 N ATOM 837 CA THR A 57 -5.607 5.035 0.867 1.00 0.00 C ATOM 838 C THR A 57 -6.752 4.238 1.504 1.00 0.00 C ATOM 839 O THR A 57 -7.903 4.605 1.408 1.00 0.00 O ATOM 840 CB THR A 57 -4.722 5.629 1.966 1.00 0.00 C ATOM 841 OG1 THR A 57 -5.207 6.919 2.314 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.282 5.744 1.461 1.00 0.00 C ATOM 0 H THR A 57 -7.114 6.427 0.267 1.00 0.00 H new ATOM 0 HA THR A 57 -5.014 4.370 0.240 1.00 0.00 H new ATOM 0 HB THR A 57 -4.746 4.980 2.842 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.643 7.301 3.019 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.654 6.167 2.245 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.910 4.755 1.193 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.254 6.392 0.585 1.00 0.00 H new ATOM 850 N TYR A 58 -6.435 3.148 2.154 1.00 0.00 N ATOM 851 CA TYR A 58 -7.490 2.308 2.806 1.00 0.00 C ATOM 852 C TYR A 58 -8.150 3.095 3.948 1.00 0.00 C ATOM 853 O TYR A 58 -7.483 3.827 4.651 1.00 0.00 O ATOM 854 CB TYR A 58 -6.824 1.049 3.386 1.00 0.00 C ATOM 855 CG TYR A 58 -7.873 0.071 3.850 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.390 -0.872 2.957 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.322 0.103 5.176 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.360 -1.782 3.385 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.294 -0.807 5.605 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.813 -1.750 4.710 1.00 0.00 C ATOM 861 OH TYR A 58 -10.769 -2.648 5.133 1.00 0.00 O ATOM 0 H TYR A 58 -5.483 2.799 2.263 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.248 2.035 2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.191 0.583 2.631 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.177 1.322 4.220 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.040 -0.897 1.936 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.919 0.829 5.866 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.760 -2.510 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.644 -0.782 6.626 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.516 -2.653 4.499 1.00 0.00 H new ATOM 871 N PRO A 59 -9.428 2.855 4.152 1.00 0.00 N ATOM 872 CA PRO A 59 -10.250 2.025 3.255 1.00 0.00 C ATOM 873 C PRO A 59 -10.593 2.807 1.983 1.00 0.00 C ATOM 874 O PRO A 59 -10.068 3.870 1.737 1.00 0.00 O ATOM 875 CB PRO A 59 -11.531 1.744 4.055 1.00 0.00 C ATOM 876 CG PRO A 59 -11.486 2.644 5.326 1.00 0.00 C ATOM 877 CD PRO A 59 -10.135 3.385 5.318 1.00 0.00 C ATOM 0 HA PRO A 59 -9.738 1.113 2.948 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -12.415 1.966 3.457 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.589 0.691 4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -12.313 3.354 5.323 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.587 2.040 6.228 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.275 4.463 5.240 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.577 3.202 6.236 1.00 0.00 H new ATOM 885 N LEU A 60 -11.485 2.293 1.179 1.00 0.00 N ATOM 886 CA LEU A 60 -11.865 3.018 -0.067 1.00 0.00 C ATOM 887 C LEU A 60 -13.330 3.487 0.041 1.00 0.00 C ATOM 888 O LEU A 60 -14.212 2.688 0.292 1.00 0.00 O ATOM 889 CB LEU A 60 -11.715 2.084 -1.270 1.00 0.00 C ATOM 890 CG LEU A 60 -10.738 2.704 -2.270 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.464 1.858 -2.332 1.00 0.00 C ATOM 892 CD2 LEU A 60 -11.386 2.750 -3.657 1.00 0.00 C ATOM 0 H LEU A 60 -11.965 1.406 1.331 1.00 0.00 H new ATOM 0 HA LEU A 60 -11.214 3.882 -0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.352 1.109 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.684 1.922 -1.743 1.00 0.00 H new ATOM 0 HG LEU A 60 -10.488 3.716 -1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.768 2.300 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.001 1.825 -1.346 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.714 0.846 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.690 3.192 -4.370 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.637 1.738 -3.975 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.293 3.353 -3.615 1.00 0.00 H new ATOM 904 N PRO A 61 -13.547 4.774 -0.152 1.00 0.00 N ATOM 905 CA PRO A 61 -14.895 5.359 -0.078 1.00 0.00 C ATOM 906 C PRO A 61 -15.787 4.798 -1.182 1.00 0.00 C ATOM 907 O PRO A 61 -16.997 4.882 -1.120 1.00 0.00 O ATOM 908 CB PRO A 61 -14.686 6.866 -0.282 1.00 0.00 C ATOM 909 CG PRO A 61 -13.174 7.091 -0.578 1.00 0.00 C ATOM 910 CD PRO A 61 -12.473 5.728 -0.453 1.00 0.00 C ATOM 0 HA PRO A 61 -15.384 5.133 0.870 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -15.297 7.230 -1.108 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -14.990 7.419 0.607 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -13.036 7.503 -1.577 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -12.748 7.808 0.124 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.957 5.463 -1.376 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.723 5.741 0.338 1.00 0.00 H new ATOM 918 N ASN A 62 -15.202 4.233 -2.185 1.00 0.00 N ATOM 919 CA ASN A 62 -16.012 3.667 -3.299 1.00 0.00 C ATOM 920 C ASN A 62 -16.589 2.323 -2.867 1.00 0.00 C ATOM 921 O ASN A 62 -17.705 1.975 -3.199 1.00 0.00 O ATOM 922 CB ASN A 62 -15.122 3.472 -4.528 1.00 0.00 C ATOM 923 CG ASN A 62 -15.846 2.602 -5.559 1.00 0.00 C ATOM 924 OD1 ASN A 62 -15.464 1.472 -5.792 1.00 0.00 O ATOM 925 ND2 ASN A 62 -16.880 3.084 -6.192 1.00 0.00 N ATOM 0 H ASN A 62 -14.192 4.134 -2.289 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.824 4.350 -3.547 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -14.873 4.439 -4.965 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.183 3.002 -4.237 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -17.367 2.513 -6.882 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -17.201 4.032 -5.997 1.00 0.00 H new ATOM 932 N LYS A 63 -15.835 1.563 -2.126 1.00 0.00 N ATOM 933 CA LYS A 63 -16.329 0.240 -1.667 1.00 0.00 C ATOM 934 C LYS A 63 -15.901 0.021 -0.216 1.00 0.00 C ATOM 935 O LYS A 63 -14.764 0.243 0.145 1.00 0.00 O ATOM 936 CB LYS A 63 -15.731 -0.855 -2.551 1.00 0.00 C ATOM 937 CG LYS A 63 -16.493 -2.164 -2.339 1.00 0.00 C ATOM 938 CD LYS A 63 -16.242 -3.094 -3.528 1.00 0.00 C ATOM 939 CE LYS A 63 -14.931 -3.851 -3.314 1.00 0.00 C ATOM 940 NZ LYS A 63 -15.153 -4.968 -2.353 1.00 0.00 N ATOM 0 H LYS A 63 -14.893 1.804 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 63 -17.416 0.206 -1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -15.783 -0.559 -3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.677 -0.994 -2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -16.168 -2.641 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -17.560 -1.965 -2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -17.068 -3.798 -3.634 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -16.195 -2.517 -4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.565 -4.241 -4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.166 -3.175 -2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.368 -5.646 -2.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.200 -4.589 -1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -16.047 -5.449 -2.580 1.00 0.00 H new ATOM 954 N SER A 64 -16.804 -0.408 0.619 1.00 0.00 N ATOM 955 CA SER A 64 -16.449 -0.636 2.046 1.00 0.00 C ATOM 956 C SER A 64 -15.724 -1.976 2.184 1.00 0.00 C ATOM 957 O SER A 64 -16.301 -2.968 2.581 1.00 0.00 O ATOM 958 CB SER A 64 -17.724 -0.653 2.890 1.00 0.00 C ATOM 959 OG SER A 64 -18.656 0.280 2.355 1.00 0.00 O ATOM 0 H SER A 64 -17.773 -0.611 0.375 1.00 0.00 H new ATOM 0 HA SER A 64 -15.796 0.165 2.392 1.00 0.00 H new ATOM 0 HB2 SER A 64 -18.156 -1.654 2.896 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.492 -0.400 3.925 1.00 0.00 H new ATOM 0 HG SER A 64 -19.475 0.270 2.893 1.00 0.00 H new ATOM 965 N CYS A 65 -14.461 -2.012 1.857 1.00 0.00 N ATOM 966 CA CYS A 65 -13.693 -3.284 1.967 1.00 0.00 C ATOM 967 C CYS A 65 -13.893 -3.883 3.361 1.00 0.00 C ATOM 968 O CYS A 65 -13.140 -3.527 4.252 1.00 0.00 O ATOM 969 CB CYS A 65 -12.209 -2.995 1.739 1.00 0.00 C ATOM 970 SG CYS A 65 -11.227 -4.466 2.141 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.798 -4.689 3.515 1.00 0.00 O ATOM 0 H CYS A 65 -13.927 -1.212 1.517 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.046 -3.993 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.041 -2.707 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.893 -2.155 2.358 1.00 0.00 H new