USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 311 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 10 TYR OH : rot -80:sc= -1.5 USER MOD Set 1.2: A 19 SER OG : rot -130:sc= 0.107 USER MOD Set 2.1: A 2 THR OG1 : rot -27:sc= 0.0419 USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.306 K(o=-0.31,f=-0.88) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.3 K(o=0.3,f=-3.5!) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -9.24! C(o=-12!,f=-9.2!) USER MOD Single : A 25 LYS NZ :NH3+ 151:sc= 0.17 (180deg=0.0804) USER MOD Single : A 26 ASN : amide:sc= 0.926 K(o=0.93,f=-0.51) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.0484 X(o=-0.048,f=-0.048) USER MOD Single : A 32 SER OG : rot 180:sc= -0.105 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HE2:sc= 0.437 F(o=-3.7!,f=0.44) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.802 K(o=-0.8,f=-4.3!) USER MOD Single : A 45 ASN : amide:sc=-0.00447 X(o=-0.0045,f=-0.0045) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.278 -3.871 11.421 1.00 0.00 N ATOM 26 CA THR A 2 -7.631 -2.757 10.717 1.00 0.00 C ATOM 27 C THR A 2 -8.315 -2.487 9.378 1.00 0.00 C ATOM 28 O THR A 2 -9.011 -3.351 8.839 1.00 0.00 O ATOM 29 CB THR A 2 -6.140 -3.037 10.486 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.959 -4.201 9.700 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.351 -3.216 11.765 1.00 0.00 C ATOM 0 HA THR A 2 -7.727 -1.874 11.349 1.00 0.00 H new ATOM 0 HB THR A 2 -5.764 -2.153 9.972 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.725 -4.800 9.822 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.306 -3.411 11.524 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.422 -2.310 12.366 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.756 -4.057 12.328 1.00 0.00 H new ATOM 39 N CYS A 3 -8.117 -1.282 8.848 1.00 0.00 N ATOM 40 CA CYS A 3 -8.722 -0.893 7.573 1.00 0.00 C ATOM 41 C CYS A 3 -7.671 -0.778 6.471 1.00 0.00 C ATOM 42 O CYS A 3 -6.676 -0.062 6.623 1.00 0.00 O ATOM 43 CB CYS A 3 -9.461 0.440 7.724 1.00 0.00 C ATOM 44 SG CYS A 3 -10.826 0.408 8.931 1.00 0.00 S ATOM 0 H CYS A 3 -7.543 -0.558 9.280 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.430 -1.671 7.289 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.746 1.207 8.022 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.858 0.734 6.752 1.00 0.00 H new ATOM 49 N GLU A 4 -7.904 -1.478 5.359 1.00 0.00 N ATOM 50 CA GLU A 4 -6.983 -1.446 4.220 1.00 0.00 C ATOM 51 C GLU A 4 -7.608 -0.732 3.022 1.00 0.00 C ATOM 52 O GLU A 4 -8.787 -0.925 2.715 1.00 0.00 O ATOM 53 CB GLU A 4 -6.558 -2.859 3.805 1.00 0.00 C ATOM 54 CG GLU A 4 -5.773 -3.610 4.872 1.00 0.00 C ATOM 55 CD GLU A 4 -5.171 -4.916 4.374 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.334 -5.243 3.174 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.518 -5.603 5.183 1.00 0.00 O ATOM 0 H GLU A 4 -8.721 -2.073 5.223 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.101 -0.893 4.542 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.448 -3.435 3.551 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.952 -2.794 2.901 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.974 -2.969 5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.431 -3.820 5.716 1.00 0.00 H new ATOM 64 N HIS A 5 -6.803 0.090 2.348 1.00 0.00 N ATOM 65 CA HIS A 5 -7.266 0.836 1.177 1.00 0.00 C ATOM 66 C HIS A 5 -6.151 0.998 0.137 1.00 0.00 C ATOM 67 O HIS A 5 -4.980 1.178 0.486 1.00 0.00 O ATOM 68 CB HIS A 5 -7.788 2.218 1.592 1.00 0.00 C ATOM 69 CG HIS A 5 -8.964 2.175 2.519 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.142 1.534 2.207 1.00 0.00 N ATOM 71 CD2 HIS A 5 -9.144 2.710 3.749 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.998 1.678 3.203 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.417 2.388 4.152 1.00 0.00 N ATOM 0 H HIS A 5 -5.827 0.256 2.593 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.076 0.264 0.725 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.980 2.770 2.072 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.065 2.774 0.696 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.421 3.284 4.310 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.002 1.282 3.235 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.844 2.654 5.039 1.00 0.00 H new ATOM 82 N LEU A 6 -6.533 0.955 -1.138 1.00 0.00 N ATOM 83 CA LEU A 6 -5.592 1.120 -2.246 1.00 0.00 C ATOM 84 C LEU A 6 -5.433 2.608 -2.568 1.00 0.00 C ATOM 85 O LEU A 6 -6.422 3.332 -2.692 1.00 0.00 O ATOM 86 CB LEU A 6 -6.094 0.329 -3.464 1.00 0.00 C ATOM 87 CG LEU A 6 -5.292 0.456 -4.761 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.881 -0.476 -5.805 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.304 1.886 -5.282 1.00 0.00 C ATOM 0 H LEU A 6 -7.498 0.806 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.613 0.730 -1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.129 -0.726 -3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.119 0.639 -3.669 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.257 0.183 -4.556 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.313 -0.390 -6.732 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.833 -1.503 -5.444 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.920 -0.205 -5.990 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.726 1.942 -6.204 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.331 2.193 -5.479 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.864 2.548 -4.537 1.00 0.00 H new ATOM 101 N ALA A 7 -4.185 3.064 -2.674 1.00 0.00 N ATOM 102 CA ALA A 7 -3.898 4.473 -2.950 1.00 0.00 C ATOM 103 C ALA A 7 -3.787 4.772 -4.452 1.00 0.00 C ATOM 104 O ALA A 7 -2.993 4.153 -5.163 1.00 0.00 O ATOM 105 CB ALA A 7 -2.623 4.890 -2.228 1.00 0.00 C ATOM 0 H ALA A 7 -3.356 2.479 -2.573 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.740 5.056 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.413 5.939 -2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.751 4.752 -1.154 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.791 4.278 -2.576 1.00 0.00 H new ATOM 111 N ASP A 8 -4.582 5.744 -4.915 1.00 0.00 N ATOM 112 CA ASP A 8 -4.582 6.159 -6.324 1.00 0.00 C ATOM 113 C ASP A 8 -3.291 6.876 -6.721 1.00 0.00 C ATOM 114 O ASP A 8 -3.054 7.126 -7.904 1.00 0.00 O ATOM 115 CB ASP A 8 -5.759 7.090 -6.601 1.00 0.00 C ATOM 116 CG ASP A 8 -7.097 6.383 -6.548 1.00 0.00 C ATOM 117 OD1 ASP A 8 -7.452 5.860 -5.472 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.786 6.348 -7.588 1.00 0.00 O ATOM 0 H ASP A 8 -5.238 6.261 -4.330 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.665 5.248 -6.917 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.753 7.901 -5.872 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.633 7.544 -7.584 1.00 0.00 H new ATOM 123 N THR A 9 -2.461 7.215 -5.744 1.00 0.00 N ATOM 124 CA THR A 9 -1.220 7.916 -6.030 1.00 0.00 C ATOM 125 C THR A 9 -0.033 6.966 -5.892 1.00 0.00 C ATOM 126 O THR A 9 0.911 7.220 -5.143 1.00 0.00 O ATOM 127 CB THR A 9 -1.072 9.124 -5.099 1.00 0.00 C ATOM 128 OG1 THR A 9 -2.215 9.956 -5.172 1.00 0.00 O ATOM 129 CG2 THR A 9 0.123 9.989 -5.420 1.00 0.00 C ATOM 0 H THR A 9 -2.623 7.018 -4.756 1.00 0.00 H new ATOM 0 HA THR A 9 -1.243 8.279 -7.057 1.00 0.00 H new ATOM 0 HB THR A 9 -0.944 8.699 -4.104 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.102 10.721 -4.569 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.165 10.825 -4.722 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.034 9.397 -5.333 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.033 10.370 -6.437 1.00 0.00 H new ATOM 137 N TYR A 10 -0.098 5.876 -6.660 1.00 0.00 N ATOM 138 CA TYR A 10 0.949 4.859 -6.689 1.00 0.00 C ATOM 139 C TYR A 10 1.711 4.949 -8.016 1.00 0.00 C ATOM 140 O TYR A 10 1.188 5.447 -9.014 1.00 0.00 O ATOM 141 CB TYR A 10 0.333 3.462 -6.481 1.00 0.00 C ATOM 142 CG TYR A 10 1.297 2.302 -6.649 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.519 2.269 -5.988 1.00 0.00 C ATOM 144 CD2 TYR A 10 0.971 1.236 -7.475 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.389 1.206 -6.151 1.00 0.00 C ATOM 146 CE2 TYR A 10 1.833 0.170 -7.641 1.00 0.00 C ATOM 147 CZ TYR A 10 3.040 0.159 -6.979 1.00 0.00 C ATOM 148 OH TYR A 10 3.898 -0.904 -7.146 1.00 0.00 O ATOM 0 H TYR A 10 -0.882 5.676 -7.281 1.00 0.00 H new ATOM 0 HA TYR A 10 1.656 5.032 -5.878 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.095 3.416 -5.480 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.489 3.336 -7.185 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.794 3.086 -5.337 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.026 1.240 -7.998 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.337 1.196 -5.633 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.561 -0.652 -8.287 1.00 0.00 H new ATOM 0 HH TYR A 10 4.597 -0.662 -7.789 1.00 0.00 H new ATOM 158 N ARG A 11 2.961 4.509 -8.001 1.00 0.00 N ATOM 159 CA ARG A 11 3.826 4.578 -9.175 1.00 0.00 C ATOM 160 C ARG A 11 4.142 3.207 -9.777 1.00 0.00 C ATOM 161 O ARG A 11 4.687 2.328 -9.108 1.00 0.00 O ATOM 162 CB ARG A 11 5.113 5.312 -8.809 1.00 0.00 C ATOM 163 CG ARG A 11 5.646 4.945 -7.435 1.00 0.00 C ATOM 164 CD ARG A 11 6.925 5.695 -7.124 1.00 0.00 C ATOM 165 NE ARG A 11 6.755 7.148 -7.242 1.00 0.00 N ATOM 166 CZ ARG A 11 7.724 8.028 -7.035 1.00 0.00 C ATOM 167 NH1 ARG A 11 8.902 7.630 -6.599 1.00 0.00 N ATOM 168 NH2 ARG A 11 7.508 9.311 -7.253 1.00 0.00 N ATOM 0 H ARG A 11 3.404 4.096 -7.181 1.00 0.00 H new ATOM 0 HA ARG A 11 3.284 5.126 -9.946 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.874 5.091 -9.557 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.933 6.386 -8.846 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.895 5.172 -6.678 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.830 3.872 -7.389 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.252 5.450 -6.114 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.712 5.366 -7.803 1.00 0.00 H new ATOM 0 HE ARG A 11 5.834 7.502 -7.499 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.072 6.640 -6.419 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.644 8.312 -6.441 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.595 9.626 -7.581 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.254 9.988 -7.094 1.00 0.00 H new ATOM 182 N GLY A 12 3.808 3.057 -11.062 1.00 0.00 N ATOM 183 CA GLY A 12 4.066 1.814 -11.779 1.00 0.00 C ATOM 184 C GLY A 12 3.432 0.596 -11.135 1.00 0.00 C ATOM 185 O GLY A 12 2.591 0.712 -10.244 1.00 0.00 O ATOM 0 H GLY A 12 3.359 3.782 -11.622 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.694 1.909 -12.799 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.143 1.660 -11.845 1.00 0.00 H new ATOM 189 N VAL A 13 3.846 -0.580 -11.594 1.00 0.00 N ATOM 190 CA VAL A 13 3.340 -1.846 -11.065 1.00 0.00 C ATOM 191 C VAL A 13 4.242 -2.351 -9.934 1.00 0.00 C ATOM 192 O VAL A 13 5.431 -2.026 -9.891 1.00 0.00 O ATOM 193 CB VAL A 13 3.253 -2.915 -12.178 1.00 0.00 C ATOM 194 CG1 VAL A 13 2.710 -4.225 -11.635 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.390 -2.418 -13.330 1.00 0.00 C ATOM 0 H VAL A 13 4.536 -0.685 -12.337 1.00 0.00 H new ATOM 0 HA VAL A 13 2.338 -1.669 -10.673 1.00 0.00 H new ATOM 0 HB VAL A 13 4.261 -3.095 -12.551 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.659 -4.959 -12.439 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.368 -4.593 -10.848 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.712 -4.064 -11.227 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.340 -3.184 -14.104 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.385 -2.204 -12.966 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.826 -1.510 -13.746 1.00 0.00 H new ATOM 205 N CYS A 14 3.689 -3.154 -9.021 1.00 0.00 N ATOM 206 CA CYS A 14 4.491 -3.690 -7.913 1.00 0.00 C ATOM 207 C CYS A 14 5.093 -5.047 -8.247 1.00 0.00 C ATOM 208 O CYS A 14 4.425 -5.911 -8.813 1.00 0.00 O ATOM 209 CB CYS A 14 3.688 -3.825 -6.620 1.00 0.00 C ATOM 210 SG CYS A 14 4.608 -4.731 -5.327 1.00 0.00 S ATOM 0 H CYS A 14 2.711 -3.444 -9.023 1.00 0.00 H new ATOM 0 HA CYS A 14 5.289 -2.963 -7.762 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.428 -2.833 -6.251 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.752 -4.343 -6.828 1.00 0.00 H new ATOM 215 N PHE A 15 6.355 -5.228 -7.863 1.00 0.00 N ATOM 216 CA PHE A 15 7.063 -6.486 -8.091 1.00 0.00 C ATOM 217 C PHE A 15 7.486 -7.133 -6.764 1.00 0.00 C ATOM 218 O PHE A 15 7.488 -8.358 -6.640 1.00 0.00 O ATOM 219 CB PHE A 15 8.290 -6.268 -8.987 1.00 0.00 C ATOM 220 CG PHE A 15 7.960 -5.708 -10.345 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.401 -4.447 -10.477 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.220 -6.442 -11.490 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.103 -3.931 -11.723 1.00 0.00 C ATOM 224 CE2 PHE A 15 7.924 -5.931 -12.740 1.00 0.00 C ATOM 225 CZ PHE A 15 7.365 -4.674 -12.856 1.00 0.00 C ATOM 0 H PHE A 15 6.911 -4.515 -7.390 1.00 0.00 H new ATOM 0 HA PHE A 15 6.376 -7.163 -8.599 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.980 -5.591 -8.483 1.00 0.00 H new ATOM 0 HB3 PHE A 15 8.810 -7.218 -9.113 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.196 -3.860 -9.594 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.659 -7.425 -11.406 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.666 -2.947 -11.810 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.130 -6.515 -13.625 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.133 -4.273 -13.832 1.00 0.00 H new ATOM 235 N THR A 16 7.843 -6.305 -5.775 1.00 0.00 N ATOM 236 CA THR A 16 8.264 -6.802 -4.461 1.00 0.00 C ATOM 237 C THR A 16 7.503 -6.090 -3.339 1.00 0.00 C ATOM 238 O THR A 16 7.186 -4.903 -3.448 1.00 0.00 O ATOM 239 CB THR A 16 9.772 -6.609 -4.271 1.00 0.00 C ATOM 240 OG1 THR A 16 10.105 -5.232 -4.248 1.00 0.00 O ATOM 241 CG2 THR A 16 10.598 -7.259 -5.359 1.00 0.00 C ATOM 0 H THR A 16 7.849 -5.289 -5.860 1.00 0.00 H new ATOM 0 HA THR A 16 8.035 -7.867 -4.416 1.00 0.00 H new ATOM 0 HB THR A 16 10.006 -7.088 -3.320 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.072 -5.131 -4.124 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.656 -7.085 -5.165 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.403 -8.331 -5.372 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.331 -6.829 -6.324 1.00 0.00 H new ATOM 249 N ASN A 17 7.212 -6.827 -2.264 1.00 0.00 N ATOM 250 CA ASN A 17 6.483 -6.290 -1.109 1.00 0.00 C ATOM 251 C ASN A 17 6.986 -4.897 -0.688 1.00 0.00 C ATOM 252 O ASN A 17 6.196 -4.040 -0.282 1.00 0.00 O ATOM 253 CB ASN A 17 6.608 -7.262 0.071 1.00 0.00 C ATOM 254 CG ASN A 17 6.044 -8.638 -0.234 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.490 -9.310 -1.161 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.063 -9.067 0.548 1.00 0.00 N ATOM 0 H ASN A 17 7.473 -7.808 -2.168 1.00 0.00 H new ATOM 0 HA ASN A 17 5.439 -6.181 -1.404 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.658 -7.358 0.346 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.089 -6.846 0.935 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.650 -9.986 0.390 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.721 -8.478 1.307 1.00 0.00 H new ATOM 263 N ALA A 18 8.301 -4.687 -0.775 1.00 0.00 N ATOM 264 CA ALA A 18 8.921 -3.415 -0.391 1.00 0.00 C ATOM 265 C ALA A 18 8.411 -2.218 -1.208 1.00 0.00 C ATOM 266 O ALA A 18 8.499 -1.079 -0.748 1.00 0.00 O ATOM 267 CB ALA A 18 10.438 -3.522 -0.504 1.00 0.00 C ATOM 0 H ALA A 18 8.963 -5.387 -1.111 1.00 0.00 H new ATOM 0 HA ALA A 18 8.635 -3.226 0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.892 -2.573 -0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.797 -4.311 0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.710 -3.758 -1.533 1.00 0.00 H new ATOM 273 N SER A 19 7.894 -2.464 -2.418 1.00 0.00 N ATOM 274 CA SER A 19 7.400 -1.376 -3.273 1.00 0.00 C ATOM 275 C SER A 19 6.212 -0.642 -2.641 1.00 0.00 C ATOM 276 O SER A 19 6.150 0.589 -2.686 1.00 0.00 O ATOM 277 CB SER A 19 7.011 -1.906 -4.658 1.00 0.00 C ATOM 278 OG SER A 19 6.612 -0.847 -5.520 1.00 0.00 O ATOM 0 H SER A 19 7.807 -3.396 -2.824 1.00 0.00 H new ATOM 0 HA SER A 19 8.216 -0.661 -3.380 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.855 -2.438 -5.097 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.198 -2.625 -4.560 1.00 0.00 H new ATOM 0 HG SER A 19 5.754 -1.070 -5.937 1.00 0.00 H new ATOM 284 N CYS A 20 5.271 -1.393 -2.056 1.00 0.00 N ATOM 285 CA CYS A 20 4.091 -0.796 -1.422 1.00 0.00 C ATOM 286 C CYS A 20 4.396 -0.281 -0.019 1.00 0.00 C ATOM 287 O CYS A 20 3.905 0.782 0.365 1.00 0.00 O ATOM 288 CB CYS A 20 2.943 -1.796 -1.361 1.00 0.00 C ATOM 289 SG CYS A 20 2.227 -2.218 -2.983 1.00 0.00 S ATOM 0 H CYS A 20 5.304 -2.411 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 20 3.797 0.053 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.298 -2.710 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.157 -1.390 -0.725 1.00 0.00 H new ATOM 294 N ASP A 21 5.195 -1.036 0.743 1.00 0.00 N ATOM 295 CA ASP A 21 5.554 -0.633 2.107 1.00 0.00 C ATOM 296 C ASP A 21 6.079 0.808 2.102 1.00 0.00 C ATOM 297 O ASP A 21 5.415 1.722 2.606 1.00 0.00 O ATOM 298 CB ASP A 21 6.609 -1.584 2.706 1.00 0.00 C ATOM 299 CG ASP A 21 6.914 -1.277 4.166 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.207 -0.441 4.757 1.00 0.00 O ATOM 301 OD2 ASP A 21 7.849 -1.887 4.729 1.00 0.00 O ATOM 0 H ASP A 21 5.602 -1.921 0.442 1.00 0.00 H new ATOM 0 HA ASP A 21 4.661 -0.688 2.729 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.256 -2.612 2.621 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.528 -1.513 2.124 1.00 0.00 H new ATOM 306 N ASP A 22 7.257 1.004 1.494 1.00 0.00 N ATOM 307 CA ASP A 22 7.865 2.334 1.377 1.00 0.00 C ATOM 308 C ASP A 22 6.818 3.325 0.881 1.00 0.00 C ATOM 309 O ASP A 22 6.538 4.347 1.519 1.00 0.00 O ATOM 310 CB ASP A 22 9.046 2.273 0.398 1.00 0.00 C ATOM 311 CG ASP A 22 9.754 3.602 0.235 1.00 0.00 C ATOM 312 OD1 ASP A 22 9.123 4.553 -0.273 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.936 3.695 0.619 1.00 0.00 O ATOM 0 H ASP A 22 7.808 0.255 1.075 1.00 0.00 H new ATOM 0 HA ASP A 22 8.231 2.661 2.350 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.761 1.528 0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.686 1.938 -0.575 1.00 0.00 H new ATOM 318 N HIS A 23 6.223 2.970 -0.252 1.00 0.00 N ATOM 319 CA HIS A 23 5.167 3.751 -0.881 1.00 0.00 C ATOM 320 C HIS A 23 4.117 4.181 0.140 1.00 0.00 C ATOM 321 O HIS A 23 3.908 5.375 0.357 1.00 0.00 O ATOM 322 CB HIS A 23 4.548 2.897 -1.991 1.00 0.00 C ATOM 323 CG HIS A 23 3.320 3.464 -2.619 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.146 2.880 -2.927 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 3.211 4.766 -3.020 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 1.346 3.831 -3.494 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 2.012 4.961 -3.539 1.00 0.00 N flip ATOM 0 H HIS A 23 6.464 2.122 -0.765 1.00 0.00 H new ATOM 0 HA HIS A 23 5.581 4.666 -1.305 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.296 2.743 -2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.307 1.916 -1.581 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.982 5.516 -2.927 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.336 3.679 -3.846 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.662 5.843 -3.913 1.00 0.00 H new ATOM 336 N CYS A 24 3.477 3.207 0.772 1.00 0.00 N ATOM 337 CA CYS A 24 2.463 3.488 1.787 1.00 0.00 C ATOM 338 C CYS A 24 2.994 4.396 2.895 1.00 0.00 C ATOM 339 O CYS A 24 2.401 5.436 3.179 1.00 0.00 O ATOM 340 CB CYS A 24 1.932 2.191 2.394 1.00 0.00 C ATOM 341 SG CYS A 24 0.715 1.325 1.351 1.00 0.00 S ATOM 0 H CYS A 24 3.640 2.214 0.602 1.00 0.00 H new ATOM 0 HA CYS A 24 1.650 4.012 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.771 1.522 2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.475 2.414 3.358 1.00 0.00 H new ATOM 346 N LYS A 25 4.102 3.997 3.522 1.00 0.00 N ATOM 347 CA LYS A 25 4.699 4.781 4.611 1.00 0.00 C ATOM 348 C LYS A 25 5.028 6.218 4.189 1.00 0.00 C ATOM 349 O LYS A 25 4.816 7.158 4.959 1.00 0.00 O ATOM 350 CB LYS A 25 5.959 4.081 5.145 1.00 0.00 C ATOM 351 CG LYS A 25 5.667 2.784 5.893 1.00 0.00 C ATOM 352 CD LYS A 25 6.947 2.070 6.311 1.00 0.00 C ATOM 353 CE LYS A 25 6.652 0.847 7.170 1.00 0.00 C ATOM 354 NZ LYS A 25 7.842 -0.048 7.290 1.00 0.00 N ATOM 0 H LYS A 25 4.605 3.139 3.297 1.00 0.00 H new ATOM 0 HA LYS A 25 3.955 4.843 5.405 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.627 3.867 4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.489 4.763 5.810 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.067 3.001 6.777 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.074 2.125 5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.502 1.766 5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.584 2.759 6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.337 1.168 8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.821 0.290 6.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.806 -0.554 8.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.839 -0.736 6.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.711 0.522 7.245 1.00 0.00 H new ATOM 368 N ASN A 26 5.558 6.384 2.979 1.00 0.00 N ATOM 369 CA ASN A 26 5.932 7.709 2.473 1.00 0.00 C ATOM 370 C ASN A 26 4.766 8.470 1.827 1.00 0.00 C ATOM 371 O ASN A 26 4.706 9.695 1.921 1.00 0.00 O ATOM 372 CB ASN A 26 7.098 7.580 1.490 1.00 0.00 C ATOM 373 CG ASN A 26 8.397 7.285 2.178 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.799 7.979 3.110 1.00 0.00 O ATOM 375 ND2 ASN A 26 9.082 6.290 1.690 1.00 0.00 N ATOM 0 H ASN A 26 5.739 5.620 2.329 1.00 0.00 H new ATOM 0 HA ASN A 26 6.236 8.300 3.337 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.881 6.787 0.775 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.193 8.505 0.921 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.994 6.058 2.082 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.706 5.743 0.916 1.00 0.00 H new ATOM 382 N LYS A 27 3.851 7.761 1.165 1.00 0.00 N ATOM 383 CA LYS A 27 2.709 8.415 0.509 1.00 0.00 C ATOM 384 C LYS A 27 1.556 8.674 1.475 1.00 0.00 C ATOM 385 O LYS A 27 1.053 9.794 1.561 1.00 0.00 O ATOM 386 CB LYS A 27 2.210 7.584 -0.679 1.00 0.00 C ATOM 387 CG LYS A 27 3.184 7.539 -1.842 1.00 0.00 C ATOM 388 CD LYS A 27 3.450 8.937 -2.384 1.00 0.00 C ATOM 389 CE LYS A 27 4.395 8.927 -3.573 1.00 0.00 C ATOM 390 NZ LYS A 27 4.711 10.314 -4.029 1.00 0.00 N ATOM 0 H LYS A 27 3.873 6.746 1.067 1.00 0.00 H new ATOM 0 HA LYS A 27 3.068 9.379 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.012 6.566 -0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.262 7.995 -1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.121 7.086 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.781 6.908 -2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.506 9.396 -2.678 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.873 9.556 -1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.317 8.412 -3.303 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.945 8.366 -4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.358 10.273 -4.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.833 10.796 -4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.162 10.840 -3.254 1.00 0.00 H new ATOM 404 N ALA A 28 1.142 7.641 2.197 1.00 0.00 N ATOM 405 CA ALA A 28 0.052 7.764 3.150 1.00 0.00 C ATOM 406 C ALA A 28 0.495 7.277 4.524 1.00 0.00 C ATOM 407 O ALA A 28 0.272 6.128 4.875 1.00 0.00 O ATOM 408 CB ALA A 28 -1.176 7.006 2.661 1.00 0.00 C ATOM 0 H ALA A 28 1.547 6.707 2.139 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.222 8.815 3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.981 7.110 3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.498 7.414 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.929 5.951 2.542 1.00 0.00 H new ATOM 414 N HIS A 29 1.146 8.186 5.254 1.00 0.00 N ATOM 415 CA HIS A 29 1.700 7.968 6.602 1.00 0.00 C ATOM 416 C HIS A 29 0.956 6.892 7.405 1.00 0.00 C ATOM 417 O HIS A 29 0.208 7.182 8.344 1.00 0.00 O ATOM 418 CB HIS A 29 1.679 9.301 7.363 1.00 0.00 C ATOM 419 CG HIS A 29 2.351 9.255 8.699 1.00 0.00 C ATOM 420 ND1 HIS A 29 3.697 9.009 8.855 1.00 0.00 N ATOM 421 CD2 HIS A 29 1.853 9.424 9.945 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.000 9.026 10.141 1.00 0.00 C ATOM 423 NE2 HIS A 29 2.898 9.277 10.824 1.00 0.00 N ATOM 0 H HIS A 29 1.311 9.133 4.913 1.00 0.00 H new ATOM 0 HA HIS A 29 2.719 7.601 6.481 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.162 10.063 6.752 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.643 9.612 7.500 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.825 9.635 10.201 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.981 8.863 10.562 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.833 9.350 11.839 1.00 0.00 H new ATOM 432 N LEU A 30 1.195 5.652 7.015 1.00 0.00 N ATOM 433 CA LEU A 30 0.593 4.480 7.657 1.00 0.00 C ATOM 434 C LEU A 30 1.659 3.519 8.197 1.00 0.00 C ATOM 435 O LEU A 30 2.856 3.811 8.154 1.00 0.00 O ATOM 436 CB LEU A 30 -0.341 3.749 6.682 1.00 0.00 C ATOM 437 CG LEU A 30 -1.813 4.184 6.711 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.965 5.678 6.492 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.604 3.421 5.664 1.00 0.00 C ATOM 0 H LEU A 30 1.816 5.421 6.239 1.00 0.00 H new ATOM 0 HA LEU A 30 0.008 4.836 8.505 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.039 3.889 5.670 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.293 2.681 6.895 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.205 3.954 7.702 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.022 5.944 6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.434 6.217 7.277 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.548 5.948 5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.647 3.738 5.694 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.191 3.624 4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.543 2.352 5.870 1.00 0.00 H new ATOM 451 N ILE A 31 1.205 2.379 8.723 1.00 0.00 N ATOM 452 CA ILE A 31 2.091 1.374 9.300 1.00 0.00 C ATOM 453 C ILE A 31 2.670 0.409 8.257 1.00 0.00 C ATOM 454 O ILE A 31 3.872 0.132 8.273 1.00 0.00 O ATOM 455 CB ILE A 31 1.370 0.573 10.405 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.114 -0.094 9.856 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.032 1.476 11.584 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.627 -0.929 10.876 1.00 0.00 C ATOM 0 H ILE A 31 0.216 2.130 8.759 1.00 0.00 H new ATOM 0 HA ILE A 31 2.927 1.924 9.731 1.00 0.00 H new ATOM 0 HB ILE A 31 2.042 -0.210 10.756 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.557 0.675 9.473 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.389 -0.727 9.012 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.524 0.895 12.354 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.950 1.898 11.994 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.380 2.283 11.249 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.509 -1.372 10.413 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.027 -1.721 11.242 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.934 -0.297 11.710 1.00 0.00 H new ATOM 470 N SER A 32 1.825 -0.113 7.363 1.00 0.00 N ATOM 471 CA SER A 32 2.287 -1.062 6.340 1.00 0.00 C ATOM 472 C SER A 32 1.539 -0.925 5.008 1.00 0.00 C ATOM 473 O SER A 32 0.410 -0.421 4.953 1.00 0.00 O ATOM 474 CB SER A 32 2.143 -2.494 6.861 1.00 0.00 C ATOM 475 OG SER A 32 2.515 -3.438 5.872 1.00 0.00 O ATOM 0 H SER A 32 0.828 0.101 7.324 1.00 0.00 H new ATOM 0 HA SER A 32 3.333 -0.828 6.144 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.765 -2.626 7.746 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.112 -2.671 7.167 1.00 0.00 H new ATOM 0 HG SER A 32 2.415 -4.344 6.231 1.00 0.00 H new ATOM 481 N GLY A 33 2.186 -1.404 3.939 1.00 0.00 N ATOM 482 CA GLY A 33 1.604 -1.365 2.601 1.00 0.00 C ATOM 483 C GLY A 33 1.985 -2.584 1.776 1.00 0.00 C ATOM 484 O GLY A 33 3.140 -2.733 1.378 1.00 0.00 O ATOM 0 H GLY A 33 3.115 -1.823 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.518 -1.306 2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.936 -0.462 2.088 1.00 0.00 H new ATOM 488 N THR A 34 1.021 -3.465 1.524 1.00 0.00 N ATOM 489 CA THR A 34 1.277 -4.685 0.751 1.00 0.00 C ATOM 490 C THR A 34 0.753 -4.565 -0.684 1.00 0.00 C ATOM 491 O THR A 34 -0.118 -3.741 -0.981 1.00 0.00 O ATOM 492 CB THR A 34 0.652 -5.897 1.458 1.00 0.00 C ATOM 493 OG1 THR A 34 1.218 -6.068 2.746 1.00 0.00 O ATOM 494 CG2 THR A 34 0.827 -7.205 0.712 1.00 0.00 C ATOM 0 H THR A 34 0.057 -3.361 1.841 1.00 0.00 H new ATOM 0 HA THR A 34 2.356 -4.826 0.692 1.00 0.00 H new ATOM 0 HB THR A 34 -0.413 -5.672 1.508 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.808 -6.843 3.183 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.358 -8.011 1.276 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.359 -7.129 -0.270 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.890 -7.416 0.592 1.00 0.00 H new ATOM 502 N CYS A 35 1.304 -5.387 -1.574 1.00 0.00 N ATOM 503 CA CYS A 35 0.911 -5.380 -2.984 1.00 0.00 C ATOM 504 C CYS A 35 -0.202 -6.387 -3.262 1.00 0.00 C ATOM 505 O CYS A 35 -0.173 -7.514 -2.765 1.00 0.00 O ATOM 506 CB CYS A 35 2.118 -5.691 -3.871 1.00 0.00 C ATOM 507 SG CYS A 35 3.500 -4.530 -3.647 1.00 0.00 S ATOM 0 H CYS A 35 2.027 -6.069 -1.344 1.00 0.00 H new ATOM 0 HA CYS A 35 0.534 -4.384 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.465 -6.702 -3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.806 -5.675 -4.915 1.00 0.00 H new ATOM 512 N HIS A 36 -1.169 -5.974 -4.080 1.00 0.00 N ATOM 513 CA HIS A 36 -2.291 -6.834 -4.458 1.00 0.00 C ATOM 514 C HIS A 36 -2.472 -6.851 -5.972 1.00 0.00 C ATOM 515 O HIS A 36 -2.743 -5.813 -6.586 1.00 0.00 O ATOM 516 CB HIS A 36 -3.582 -6.372 -3.780 1.00 0.00 C ATOM 517 CG HIS A 36 -3.609 -6.622 -2.306 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.664 -5.767 -1.264 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.593 -7.884 -1.760 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.690 -6.515 -0.111 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.644 -7.793 -0.443 1.00 0.00 N flip ATOM 0 H HIS A 36 -1.198 -5.043 -4.496 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.065 -7.846 -4.122 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.716 -5.306 -3.961 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.427 -6.882 -4.242 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -3.683 -4.749 -1.321 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.546 -8.806 -2.321 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.740 -6.125 0.895 1.00 0.00 H new ATOM 530 N ASN A 37 -2.312 -8.036 -6.567 1.00 0.00 N ATOM 531 CA ASN A 37 -2.446 -8.213 -8.014 1.00 0.00 C ATOM 532 C ASN A 37 -1.385 -7.395 -8.752 1.00 0.00 C ATOM 533 O ASN A 37 -0.384 -7.936 -9.221 1.00 0.00 O ATOM 534 CB ASN A 37 -3.855 -7.810 -8.466 1.00 0.00 C ATOM 535 CG ASN A 37 -4.937 -8.587 -7.742 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.036 -9.802 -7.872 1.00 0.00 O ATOM 537 ND2 ASN A 37 -5.743 -7.888 -6.956 1.00 0.00 N ATOM 0 H ASN A 37 -2.087 -8.894 -6.063 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.293 -9.265 -8.256 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.999 -6.744 -8.292 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.950 -7.973 -9.539 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.479 -8.360 -6.431 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.627 -6.878 -6.876 1.00 0.00 H new ATOM 544 N TRP A 38 -1.611 -6.086 -8.822 1.00 0.00 N ATOM 545 CA TRP A 38 -0.678 -5.167 -9.477 1.00 0.00 C ATOM 546 C TRP A 38 -0.780 -3.750 -8.874 1.00 0.00 C ATOM 547 O TRP A 38 -0.394 -2.773 -9.519 1.00 0.00 O ATOM 548 CB TRP A 38 -0.958 -5.084 -10.989 1.00 0.00 C ATOM 549 CG TRP A 38 -1.240 -6.398 -11.655 1.00 0.00 C ATOM 550 CD1 TRP A 38 -2.439 -7.024 -11.694 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.317 -7.248 -12.354 1.00 0.00 C ATOM 552 NE1 TRP A 38 -2.342 -8.205 -12.392 1.00 0.00 N ATOM 553 CE2 TRP A 38 -1.046 -8.367 -12.802 1.00 0.00 C ATOM 554 CE3 TRP A 38 1.048 -7.173 -12.651 1.00 0.00 C ATOM 555 CZ2 TRP A 38 -0.457 -9.399 -13.528 1.00 0.00 C ATOM 556 CZ3 TRP A 38 1.631 -8.200 -13.370 1.00 0.00 C ATOM 557 CH2 TRP A 38 0.879 -9.299 -13.803 1.00 0.00 C ATOM 0 H TRP A 38 -2.437 -5.633 -8.431 1.00 0.00 H new ATOM 0 HA TRP A 38 0.326 -5.558 -9.314 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.809 -4.422 -11.150 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.099 -4.623 -11.477 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -3.345 -6.649 -11.241 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.109 -8.853 -12.574 1.00 0.00 H new ATOM 0 HE3 TRP A 38 1.636 -6.328 -12.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.035 -10.248 -13.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 2.685 -8.154 -13.602 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.364 -10.083 -14.365 1.00 0.00 H new ATOM 568 N LYS A 39 -1.313 -3.629 -7.647 1.00 0.00 N ATOM 569 CA LYS A 39 -1.467 -2.312 -7.007 1.00 0.00 C ATOM 570 C LYS A 39 -0.998 -2.304 -5.544 1.00 0.00 C ATOM 571 O LYS A 39 -0.545 -3.324 -5.015 1.00 0.00 O ATOM 572 CB LYS A 39 -2.925 -1.851 -7.093 1.00 0.00 C ATOM 573 CG LYS A 39 -3.409 -1.603 -8.515 1.00 0.00 C ATOM 574 CD LYS A 39 -4.864 -1.157 -8.529 1.00 0.00 C ATOM 575 CE LYS A 39 -5.368 -0.877 -9.936 1.00 0.00 C ATOM 576 NZ LYS A 39 -6.808 -0.472 -9.937 1.00 0.00 N ATOM 0 H LYS A 39 -1.640 -4.415 -7.085 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.827 -1.618 -7.552 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.562 -2.604 -6.629 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.041 -0.934 -6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.788 -0.842 -8.986 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.299 -2.514 -9.104 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.483 -1.929 -8.071 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.972 -0.259 -7.921 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.767 -0.087 -10.387 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.240 -1.767 -10.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.117 -0.289 -10.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.384 -1.236 -9.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.926 0.391 -9.369 1.00 0.00 H new ATOM 590 N CYS A 40 -1.108 -1.134 -4.897 1.00 0.00 N ATOM 591 CA CYS A 40 -0.693 -0.970 -3.508 1.00 0.00 C ATOM 592 C CYS A 40 -1.849 -0.622 -2.584 1.00 0.00 C ATOM 593 O CYS A 40 -2.554 0.365 -2.795 1.00 0.00 O ATOM 594 CB CYS A 40 0.379 0.112 -3.395 1.00 0.00 C ATOM 595 SG CYS A 40 2.025 -0.437 -3.930 1.00 0.00 S ATOM 0 H CYS A 40 -1.484 -0.287 -5.322 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.292 -1.933 -3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.080 0.972 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.436 0.449 -2.360 1.00 0.00 H new ATOM 600 N PHE A 41 -2.001 -1.424 -1.537 1.00 0.00 N ATOM 601 CA PHE A 41 -3.030 -1.204 -0.536 1.00 0.00 C ATOM 602 C PHE A 41 -2.354 -0.908 0.794 1.00 0.00 C ATOM 603 O PHE A 41 -1.410 -1.599 1.186 1.00 0.00 O ATOM 604 CB PHE A 41 -3.949 -2.423 -0.405 1.00 0.00 C ATOM 605 CG PHE A 41 -4.719 -2.769 -1.658 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.085 -2.856 -2.891 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.078 -3.030 -1.594 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.793 -3.189 -4.029 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.790 -3.366 -2.729 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.147 -3.445 -3.949 1.00 0.00 C ATOM 0 H PHE A 41 -1.416 -2.241 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.650 -0.360 -0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.348 -3.285 -0.114 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.658 -2.242 0.403 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.025 -2.661 -2.961 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.588 -2.970 -0.644 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.287 -3.249 -4.981 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.849 -3.567 -2.663 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.702 -3.706 -4.838 1.00 0.00 H new ATOM 620 N CYS A 42 -2.811 0.125 1.473 1.00 0.00 N ATOM 621 CA CYS A 42 -2.220 0.511 2.737 1.00 0.00 C ATOM 622 C CYS A 42 -3.161 0.159 3.887 1.00 0.00 C ATOM 623 O CYS A 42 -4.383 0.282 3.760 1.00 0.00 O ATOM 624 CB CYS A 42 -1.942 2.012 2.725 1.00 0.00 C ATOM 625 SG CYS A 42 -0.886 2.579 1.344 1.00 0.00 S ATOM 0 H CYS A 42 -3.589 0.711 1.171 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.284 -0.029 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.892 2.544 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.466 2.288 3.666 1.00 0.00 H new ATOM 630 N THR A 43 -2.591 -0.282 5.004 1.00 0.00 N ATOM 631 CA THR A 43 -3.392 -0.655 6.169 1.00 0.00 C ATOM 632 C THR A 43 -3.228 0.370 7.283 1.00 0.00 C ATOM 633 O THR A 43 -2.107 0.760 7.626 1.00 0.00 O ATOM 634 CB THR A 43 -3.006 -2.051 6.674 1.00 0.00 C ATOM 635 OG1 THR A 43 -3.820 -2.427 7.771 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.567 -2.159 7.129 1.00 0.00 C ATOM 0 H THR A 43 -1.584 -0.390 5.129 1.00 0.00 H new ATOM 0 HA THR A 43 -4.438 -0.676 5.864 1.00 0.00 H new ATOM 0 HB THR A 43 -3.149 -2.710 5.817 1.00 0.00 H new ATOM 0 HG1 THR A 43 -3.561 -3.321 8.079 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.369 -3.175 7.472 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.904 -1.921 6.297 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.390 -1.459 7.946 1.00 0.00 H new ATOM 644 N GLN A 44 -4.355 0.814 7.836 1.00 0.00 N ATOM 645 CA GLN A 44 -4.345 1.804 8.906 1.00 0.00 C ATOM 646 C GLN A 44 -5.190 1.345 10.091 1.00 0.00 C ATOM 647 O GLN A 44 -6.237 0.710 9.918 1.00 0.00 O ATOM 648 CB GLN A 44 -4.860 3.150 8.385 1.00 0.00 C ATOM 649 CG GLN A 44 -4.849 4.257 9.432 1.00 0.00 C ATOM 650 CD GLN A 44 -5.338 5.587 8.890 1.00 0.00 C ATOM 651 OE1 GLN A 44 -4.800 6.109 7.918 1.00 0.00 O ATOM 652 NE2 GLN A 44 -6.354 6.152 9.524 1.00 0.00 N ATOM 0 H GLN A 44 -5.286 0.502 7.559 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.316 1.921 9.247 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.250 3.459 7.536 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.877 3.021 8.016 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.476 3.961 10.273 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.836 4.377 9.816 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.775 5.687 10.328 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.715 7.052 9.208 1.00 0.00 H new ATOM 661 N ASN A 45 -4.732 1.684 11.294 1.00 0.00 N ATOM 662 CA ASN A 45 -5.441 1.329 12.517 1.00 0.00 C ATOM 663 C ASN A 45 -6.835 1.963 12.523 1.00 0.00 C ATOM 664 O ASN A 45 -6.987 3.145 12.206 1.00 0.00 O ATOM 665 CB ASN A 45 -4.645 1.797 13.740 1.00 0.00 C ATOM 666 CG ASN A 45 -3.240 1.226 13.777 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.051 0.014 13.814 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.242 2.099 13.762 1.00 0.00 N ATOM 0 H ASN A 45 -3.869 2.206 11.446 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.549 0.245 12.559 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.591 2.886 13.738 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.175 1.506 14.647 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.277 1.770 13.781 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.440 3.099 13.731 1.00 0.00 H new ATOM 675 N CYS A 46 -7.849 1.173 12.876 1.00 0.00 N ATOM 676 CA CYS A 46 -9.229 1.662 12.915 1.00 0.00 C ATOM 677 C CYS A 46 -10.097 0.807 13.840 1.00 0.00 C ATOM 678 O CYS A 46 -10.963 1.385 14.529 1.00 0.00 O ATOM 679 CB CYS A 46 -9.830 1.682 11.506 1.00 0.00 C ATOM 680 SG CYS A 46 -9.898 0.049 10.701 1.00 0.00 S ATOM 681 OXT CYS A 46 -9.907 -0.429 13.868 1.00 0.00 O ATOM 0 H CYS A 46 -7.742 0.193 13.139 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.209 2.678 13.310 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.839 2.091 11.559 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.245 2.358 10.883 1.00 0.00 H new