USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=13 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 9 THR OG1 : rot 180:sc=-0.000166 USER MOD Set 1.2: A 23 HIS : no HD1:sc= -11.5! C(o=-11!,f=-13!) USER MOD Single : A 2 THR OG1 : rot -37:sc= 0.0534 USER MOD Single : A 5 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.38) USER MOD Single : A 10 TYR OH : rot 109:sc= -0.29 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.543 K(o=0.54,f=-4.2!) USER MOD Single : A 19 SER OG : rot 81:sc= 0.0108 USER MOD Single : A 25 LYS NZ :NH3+ 174:sc= 0.839 (180deg=0.435) USER MOD Single : A 26 ASN : amide:sc= -0.528 X(o=-0.53,f=-0.19) USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= 0.768 (180deg=-0.85!) USER MOD Single : A 29 HIS : no HD1:sc= -0.0255 X(o=-0.026,f=-0.026) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.817 F(o=-4.5!,f=-0.82) USER MOD Single : A 37 ASN : amide:sc= -0.114 K(o=-0.11,f=-1.3) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0235 F(o=-1.2,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.432 -3.144 12.349 1.00 0.00 N ATOM 26 CA THR A 2 -7.664 -2.401 11.353 1.00 0.00 C ATOM 27 C THR A 2 -8.246 -2.610 9.961 1.00 0.00 C ATOM 28 O THR A 2 -8.688 -3.709 9.618 1.00 0.00 O ATOM 29 CB THR A 2 -6.196 -2.829 11.379 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.077 -4.216 11.098 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.524 -2.568 12.709 1.00 0.00 C ATOM 0 HA THR A 2 -7.724 -1.341 11.599 1.00 0.00 H new ATOM 0 HB THR A 2 -5.701 -2.228 10.617 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.826 -4.698 11.506 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.485 -2.894 12.662 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.560 -1.502 12.932 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.042 -3.120 13.493 1.00 0.00 H new ATOM 39 N CYS A 3 -8.256 -1.552 9.163 1.00 0.00 N ATOM 40 CA CYS A 3 -8.795 -1.625 7.811 1.00 0.00 C ATOM 41 C CYS A 3 -7.717 -1.376 6.759 1.00 0.00 C ATOM 42 O CYS A 3 -6.820 -0.550 6.950 1.00 0.00 O ATOM 43 CB CYS A 3 -9.948 -0.633 7.660 1.00 0.00 C ATOM 44 SG CYS A 3 -9.582 1.020 8.287 1.00 0.00 S ATOM 0 H CYS A 3 -7.898 -0.634 9.427 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.172 -2.635 7.647 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.215 -0.560 6.606 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.821 -1.024 8.183 1.00 0.00 H new ATOM 49 N GLU A 4 -7.821 -2.097 5.640 1.00 0.00 N ATOM 50 CA GLU A 4 -6.868 -1.963 4.544 1.00 0.00 C ATOM 51 C GLU A 4 -7.521 -1.240 3.368 1.00 0.00 C ATOM 52 O GLU A 4 -8.704 -1.444 3.078 1.00 0.00 O ATOM 53 CB GLU A 4 -6.343 -3.336 4.089 1.00 0.00 C ATOM 54 CG GLU A 4 -7.427 -4.277 3.564 1.00 0.00 C ATOM 55 CD GLU A 4 -6.885 -5.578 2.987 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.648 -5.767 2.968 1.00 0.00 O ATOM 57 OE2 GLU A 4 -7.704 -6.408 2.544 1.00 0.00 O ATOM 0 H GLU A 4 -8.559 -2.781 5.472 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.021 -1.378 4.904 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.597 -3.187 3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.836 -3.815 4.927 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.117 -4.510 4.375 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.002 -3.761 2.795 1.00 0.00 H new ATOM 64 N HIS A 5 -6.750 -0.386 2.703 1.00 0.00 N ATOM 65 CA HIS A 5 -7.257 0.378 1.565 1.00 0.00 C ATOM 66 C HIS A 5 -6.201 0.527 0.469 1.00 0.00 C ATOM 67 O HIS A 5 -4.996 0.550 0.742 1.00 0.00 O ATOM 68 CB HIS A 5 -7.732 1.761 2.024 1.00 0.00 C ATOM 69 CG HIS A 5 -8.871 1.715 2.994 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.087 1.135 2.700 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.973 2.176 4.261 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.889 1.242 3.746 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.237 1.869 4.706 1.00 0.00 N ATOM 0 H HIS A 5 -5.772 -0.204 2.931 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.099 -0.174 1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.896 2.288 2.484 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.033 2.340 1.151 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.205 2.690 4.819 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.904 0.878 3.804 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.610 2.090 5.629 1.00 0.00 H new ATOM 82 N LEU A 6 -6.670 0.641 -0.770 1.00 0.00 N ATOM 83 CA LEU A 6 -5.785 0.805 -1.917 1.00 0.00 C ATOM 84 C LEU A 6 -5.433 2.282 -2.106 1.00 0.00 C ATOM 85 O LEU A 6 -6.310 3.146 -2.094 1.00 0.00 O ATOM 86 CB LEU A 6 -6.448 0.220 -3.175 1.00 0.00 C ATOM 87 CG LEU A 6 -5.640 0.300 -4.475 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.312 -0.542 -5.545 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.507 1.738 -4.955 1.00 0.00 C ATOM 0 H LEU A 6 -7.662 0.623 -1.005 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.857 0.262 -1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.681 -0.827 -2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.397 0.734 -3.331 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.639 -0.084 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.736 -0.484 -6.469 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.363 -1.579 -5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.320 -0.168 -5.722 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.929 1.761 -5.879 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.498 2.154 -5.137 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.999 2.330 -4.194 1.00 0.00 H new ATOM 101 N ALA A 7 -4.141 2.562 -2.264 1.00 0.00 N ATOM 102 CA ALA A 7 -3.668 3.939 -2.441 1.00 0.00 C ATOM 103 C ALA A 7 -3.623 4.343 -3.918 1.00 0.00 C ATOM 104 O ALA A 7 -2.971 3.688 -4.736 1.00 0.00 O ATOM 105 CB ALA A 7 -2.304 4.119 -1.787 1.00 0.00 C ATOM 0 H ALA A 7 -3.403 1.858 -2.274 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.382 4.600 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.966 5.146 -1.927 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.380 3.904 -0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.588 3.436 -2.245 1.00 0.00 H new ATOM 111 N ASP A 8 -4.327 5.431 -4.240 1.00 0.00 N ATOM 112 CA ASP A 8 -4.397 5.952 -5.610 1.00 0.00 C ATOM 113 C ASP A 8 -3.137 6.744 -6.011 1.00 0.00 C ATOM 114 O ASP A 8 -3.000 7.148 -7.165 1.00 0.00 O ATOM 115 CB ASP A 8 -5.640 6.835 -5.751 1.00 0.00 C ATOM 116 CG ASP A 8 -6.921 6.090 -5.438 1.00 0.00 C ATOM 117 OD1 ASP A 8 -7.228 5.109 -6.146 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.610 6.484 -4.477 1.00 0.00 O ATOM 0 H ASP A 8 -4.863 5.974 -3.563 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.459 5.098 -6.285 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.550 7.692 -5.084 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.690 7.226 -6.767 1.00 0.00 H new ATOM 123 N THR A 9 -2.214 6.951 -5.068 1.00 0.00 N ATOM 124 CA THR A 9 -0.973 7.683 -5.353 1.00 0.00 C ATOM 125 C THR A 9 0.208 6.719 -5.369 1.00 0.00 C ATOM 126 O THR A 9 1.205 6.906 -4.656 1.00 0.00 O ATOM 127 CB THR A 9 -0.739 8.779 -4.309 1.00 0.00 C ATOM 128 OG1 THR A 9 -0.590 8.222 -3.013 1.00 0.00 O ATOM 129 CG2 THR A 9 -1.865 9.785 -4.248 1.00 0.00 C ATOM 0 H THR A 9 -2.300 6.625 -4.105 1.00 0.00 H new ATOM 0 HA THR A 9 -1.066 8.153 -6.332 1.00 0.00 H new ATOM 0 HB THR A 9 0.173 9.288 -4.622 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.440 8.940 -2.363 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.641 10.536 -3.490 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.973 10.270 -5.218 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.794 9.276 -3.991 1.00 0.00 H new ATOM 137 N TYR A 10 0.084 5.683 -6.193 1.00 0.00 N ATOM 138 CA TYR A 10 1.116 4.663 -6.310 1.00 0.00 C ATOM 139 C TYR A 10 1.881 4.814 -7.647 1.00 0.00 C ATOM 140 O TYR A 10 1.826 5.875 -8.274 1.00 0.00 O ATOM 141 CB TYR A 10 0.442 3.280 -6.154 1.00 0.00 C ATOM 142 CG TYR A 10 1.394 2.107 -6.087 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.558 2.171 -5.327 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.152 0.953 -6.819 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.445 1.112 -5.292 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.036 -0.107 -6.791 1.00 0.00 C ATOM 147 CZ TYR A 10 3.180 -0.021 -6.029 1.00 0.00 C ATOM 148 OH TYR A 10 4.061 -1.073 -6.000 1.00 0.00 O ATOM 0 H TYR A 10 -0.727 5.529 -6.792 1.00 0.00 H new ATOM 0 HA TYR A 10 1.864 4.774 -5.525 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.164 3.288 -5.248 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.239 3.128 -6.992 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.771 3.062 -4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.258 0.883 -7.420 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.340 1.172 -4.691 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.831 -0.999 -7.364 1.00 0.00 H new ATOM 0 HH TYR A 10 3.665 -1.818 -5.502 1.00 0.00 H new ATOM 158 N ARG A 11 2.622 3.779 -8.054 1.00 0.00 N ATOM 159 CA ARG A 11 3.423 3.813 -9.269 1.00 0.00 C ATOM 160 C ARG A 11 2.790 2.921 -10.347 1.00 0.00 C ATOM 161 O ARG A 11 1.569 2.754 -10.384 1.00 0.00 O ATOM 162 CB ARG A 11 4.846 3.327 -8.931 1.00 0.00 C ATOM 163 CG ARG A 11 5.400 3.891 -7.624 1.00 0.00 C ATOM 164 CD ARG A 11 6.858 3.497 -7.409 1.00 0.00 C ATOM 165 NE ARG A 11 7.037 2.047 -7.256 1.00 0.00 N ATOM 166 CZ ARG A 11 8.219 1.449 -7.108 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.335 2.157 -7.095 1.00 0.00 N ATOM 168 NH2 ARG A 11 8.283 0.138 -6.965 1.00 0.00 N ATOM 0 H ARG A 11 2.680 2.896 -7.546 1.00 0.00 H new ATOM 0 HA ARG A 11 3.466 4.830 -9.658 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.843 2.239 -8.873 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.516 3.601 -9.746 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.315 4.978 -7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.799 3.530 -6.789 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.452 3.845 -8.254 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.239 4.002 -6.521 1.00 0.00 H new ATOM 0 HE ARG A 11 6.203 1.460 -7.264 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.297 3.171 -7.199 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.234 1.689 -6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.428 -0.418 -6.968 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.188 -0.319 -6.852 1.00 0.00 H new ATOM 182 N GLY A 12 3.625 2.349 -11.220 1.00 0.00 N ATOM 183 CA GLY A 12 3.128 1.479 -12.280 1.00 0.00 C ATOM 184 C GLY A 12 3.072 0.012 -11.872 1.00 0.00 C ATOM 185 O GLY A 12 2.153 -0.407 -11.172 1.00 0.00 O ATOM 0 H GLY A 12 4.637 2.473 -11.211 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.131 1.807 -12.573 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.768 1.582 -13.156 1.00 0.00 H new ATOM 189 N VAL A 13 4.053 -0.771 -12.322 1.00 0.00 N ATOM 190 CA VAL A 13 4.108 -2.206 -12.010 1.00 0.00 C ATOM 191 C VAL A 13 4.881 -2.472 -10.713 1.00 0.00 C ATOM 192 O VAL A 13 5.892 -1.821 -10.439 1.00 0.00 O ATOM 193 CB VAL A 13 4.771 -2.994 -13.163 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.800 -4.489 -12.864 1.00 0.00 C ATOM 195 CG2 VAL A 13 4.062 -2.716 -14.482 1.00 0.00 C ATOM 0 H VAL A 13 4.822 -0.439 -12.904 1.00 0.00 H new ATOM 0 HA VAL A 13 3.079 -2.543 -11.881 1.00 0.00 H new ATOM 0 HB VAL A 13 5.803 -2.654 -13.252 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.272 -5.017 -13.693 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.368 -4.666 -11.951 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.781 -4.854 -12.735 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.544 -3.280 -15.280 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.017 -3.018 -14.404 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.116 -1.651 -14.707 1.00 0.00 H new ATOM 205 N CYS A 14 4.412 -3.444 -9.919 1.00 0.00 N ATOM 206 CA CYS A 14 5.083 -3.794 -8.659 1.00 0.00 C ATOM 207 C CYS A 14 5.917 -5.066 -8.804 1.00 0.00 C ATOM 208 O CYS A 14 5.591 -5.951 -9.596 1.00 0.00 O ATOM 209 CB CYS A 14 4.079 -3.979 -7.515 1.00 0.00 C ATOM 210 SG CYS A 14 4.863 -4.490 -5.943 1.00 0.00 S ATOM 0 H CYS A 14 3.580 -3.997 -10.123 1.00 0.00 H new ATOM 0 HA CYS A 14 5.743 -2.960 -8.419 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.541 -3.044 -7.358 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.341 -4.727 -7.805 1.00 0.00 H new ATOM 215 N PHE A 15 6.995 -5.147 -8.026 1.00 0.00 N ATOM 216 CA PHE A 15 7.881 -6.307 -8.060 1.00 0.00 C ATOM 217 C PHE A 15 8.068 -6.921 -6.668 1.00 0.00 C ATOM 218 O PHE A 15 7.942 -8.134 -6.497 1.00 0.00 O ATOM 219 CB PHE A 15 9.252 -5.928 -8.641 1.00 0.00 C ATOM 220 CG PHE A 15 9.205 -5.371 -10.041 1.00 0.00 C ATOM 221 CD1 PHE A 15 8.526 -4.195 -10.320 1.00 0.00 C ATOM 222 CD2 PHE A 15 9.861 -6.018 -11.074 1.00 0.00 C ATOM 223 CE1 PHE A 15 8.493 -3.682 -11.602 1.00 0.00 C ATOM 224 CE2 PHE A 15 9.833 -5.511 -12.359 1.00 0.00 C ATOM 225 CZ PHE A 15 9.149 -4.341 -12.623 1.00 0.00 C ATOM 0 H PHE A 15 7.275 -4.423 -7.365 1.00 0.00 H new ATOM 0 HA PHE A 15 7.408 -7.050 -8.702 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.719 -5.192 -7.986 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.891 -6.811 -8.636 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.016 -3.673 -9.524 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.402 -6.931 -10.873 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.955 -2.768 -11.805 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.346 -6.029 -13.156 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.127 -3.942 -13.626 1.00 0.00 H new ATOM 235 N THR A 16 8.394 -6.086 -5.681 1.00 0.00 N ATOM 236 CA THR A 16 8.627 -6.565 -4.316 1.00 0.00 C ATOM 237 C THR A 16 7.728 -5.862 -3.299 1.00 0.00 C ATOM 238 O THR A 16 7.451 -4.665 -3.425 1.00 0.00 O ATOM 239 CB THR A 16 10.094 -6.348 -3.942 1.00 0.00 C ATOM 240 OG1 THR A 16 10.410 -4.965 -3.941 1.00 0.00 O ATOM 241 CG2 THR A 16 11.050 -7.027 -4.895 1.00 0.00 C ATOM 0 H THR A 16 8.503 -5.079 -5.799 1.00 0.00 H new ATOM 0 HA THR A 16 8.384 -7.627 -4.291 1.00 0.00 H new ATOM 0 HB THR A 16 10.212 -6.783 -2.950 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.352 -4.845 -3.698 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.076 -6.837 -4.578 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.863 -8.101 -4.895 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.902 -6.633 -5.901 1.00 0.00 H new ATOM 249 N ASN A 17 7.295 -6.616 -2.284 1.00 0.00 N ATOM 250 CA ASN A 17 6.435 -6.097 -1.213 1.00 0.00 C ATOM 251 C ASN A 17 6.877 -4.697 -0.742 1.00 0.00 C ATOM 252 O ASN A 17 6.044 -3.871 -0.360 1.00 0.00 O ATOM 253 CB ASN A 17 6.452 -7.081 -0.033 1.00 0.00 C ATOM 254 CG ASN A 17 6.021 -8.484 -0.432 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.616 -9.099 -1.314 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.993 -9.007 0.223 1.00 0.00 N ATOM 0 H ASN A 17 7.530 -7.603 -2.181 1.00 0.00 H new ATOM 0 HA ASN A 17 5.423 -5.999 -1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.457 -7.120 0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.792 -6.712 0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.672 -9.949 0.000 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.523 -8.467 0.949 1.00 0.00 H new ATOM 263 N ALA A 18 8.190 -4.446 -0.773 1.00 0.00 N ATOM 264 CA ALA A 18 8.755 -3.160 -0.349 1.00 0.00 C ATOM 265 C ALA A 18 8.169 -1.963 -1.114 1.00 0.00 C ATOM 266 O ALA A 18 8.144 -0.849 -0.589 1.00 0.00 O ATOM 267 CB ALA A 18 10.271 -3.184 -0.503 1.00 0.00 C ATOM 0 H ALA A 18 8.886 -5.121 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 18 8.486 -3.026 0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.684 -2.226 -0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.687 -3.980 0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.528 -3.363 -1.547 1.00 0.00 H new ATOM 273 N SER A 19 7.707 -2.187 -2.347 1.00 0.00 N ATOM 274 CA SER A 19 7.136 -1.110 -3.167 1.00 0.00 C ATOM 275 C SER A 19 5.976 -0.399 -2.457 1.00 0.00 C ATOM 276 O SER A 19 5.977 0.827 -2.337 1.00 0.00 O ATOM 277 CB SER A 19 6.665 -1.658 -4.520 1.00 0.00 C ATOM 278 OG SER A 19 7.751 -2.160 -5.285 1.00 0.00 O ATOM 0 H SER A 19 7.716 -3.101 -2.800 1.00 0.00 H new ATOM 0 HA SER A 19 7.925 -0.376 -3.329 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.935 -2.451 -4.358 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.160 -0.869 -5.077 1.00 0.00 H new ATOM 0 HG SER A 19 7.981 -3.060 -4.974 1.00 0.00 H new ATOM 284 N CYS A 20 4.989 -1.170 -1.993 1.00 0.00 N ATOM 285 CA CYS A 20 3.823 -0.606 -1.302 1.00 0.00 C ATOM 286 C CYS A 20 4.181 -0.063 0.077 1.00 0.00 C ATOM 287 O CYS A 20 3.719 1.014 0.461 1.00 0.00 O ATOM 288 CB CYS A 20 2.722 -1.655 -1.176 1.00 0.00 C ATOM 289 SG CYS A 20 2.002 -2.162 -2.772 1.00 0.00 S ATOM 0 H CYS A 20 4.973 -2.186 -2.082 1.00 0.00 H new ATOM 0 HA CYS A 20 3.464 0.229 -1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.127 -2.534 -0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.930 -1.262 -0.539 1.00 0.00 H new ATOM 294 N ASP A 21 4.995 -0.815 0.814 1.00 0.00 N ATOM 295 CA ASP A 21 5.420 -0.418 2.156 1.00 0.00 C ATOM 296 C ASP A 21 6.023 0.991 2.133 1.00 0.00 C ATOM 297 O ASP A 21 5.465 1.923 2.719 1.00 0.00 O ATOM 298 CB ASP A 21 6.438 -1.433 2.684 1.00 0.00 C ATOM 299 CG ASP A 21 6.748 -1.243 4.148 1.00 0.00 C ATOM 300 OD1 ASP A 21 5.827 -1.403 4.976 1.00 0.00 O ATOM 301 OD2 ASP A 21 7.915 -0.934 4.470 1.00 0.00 O ATOM 0 H ASP A 21 5.376 -1.708 0.503 1.00 0.00 H new ATOM 0 HA ASP A 21 4.555 -0.401 2.819 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.054 -2.441 2.526 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.360 -1.349 2.108 1.00 0.00 H new ATOM 306 N ASP A 22 7.147 1.139 1.420 1.00 0.00 N ATOM 307 CA ASP A 22 7.818 2.436 1.278 1.00 0.00 C ATOM 308 C ASP A 22 6.805 3.472 0.806 1.00 0.00 C ATOM 309 O ASP A 22 6.610 4.515 1.431 1.00 0.00 O ATOM 310 CB ASP A 22 8.962 2.322 0.263 1.00 0.00 C ATOM 311 CG ASP A 22 9.776 3.593 0.153 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.414 3.976 1.153 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.760 4.212 -0.929 1.00 0.00 O ATOM 0 H ASP A 22 7.611 0.373 0.931 1.00 0.00 H new ATOM 0 HA ASP A 22 8.231 2.742 2.239 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.617 1.500 0.551 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.550 2.073 -0.715 1.00 0.00 H new ATOM 318 N HIS A 23 6.144 3.128 -0.291 1.00 0.00 N ATOM 319 CA HIS A 23 5.104 3.956 -0.885 1.00 0.00 C ATOM 320 C HIS A 23 4.153 4.502 0.175 1.00 0.00 C ATOM 321 O HIS A 23 4.103 5.708 0.407 1.00 0.00 O ATOM 322 CB HIS A 23 4.369 3.109 -1.933 1.00 0.00 C ATOM 323 CG HIS A 23 2.980 3.546 -2.255 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.616 4.848 -2.362 1.00 0.00 N ATOM 325 CD2 HIS A 23 1.874 2.826 -2.517 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.328 4.922 -2.671 1.00 0.00 C ATOM 327 NE2 HIS A 23 0.861 3.704 -2.770 1.00 0.00 N ATOM 0 H HIS A 23 6.316 2.259 -0.797 1.00 0.00 H new ATOM 0 HA HIS A 23 5.548 4.828 -1.365 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.954 3.113 -2.853 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.334 2.078 -1.581 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.801 1.748 -2.525 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.763 5.831 -2.816 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.101 3.453 -2.998 1.00 0.00 H new ATOM 336 N CYS A 24 3.413 3.615 0.818 1.00 0.00 N ATOM 337 CA CYS A 24 2.476 4.022 1.864 1.00 0.00 C ATOM 338 C CYS A 24 3.178 4.803 2.976 1.00 0.00 C ATOM 339 O CYS A 24 2.701 5.858 3.382 1.00 0.00 O ATOM 340 CB CYS A 24 1.731 2.808 2.423 1.00 0.00 C ATOM 341 SG CYS A 24 0.417 2.208 1.316 1.00 0.00 S ATOM 0 H CYS A 24 3.439 2.611 0.639 1.00 0.00 H new ATOM 0 HA CYS A 24 1.744 4.692 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.443 2.003 2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.295 3.069 3.387 1.00 0.00 H new ATOM 346 N LYS A 25 4.322 4.305 3.452 1.00 0.00 N ATOM 347 CA LYS A 25 5.073 5.003 4.508 1.00 0.00 C ATOM 348 C LYS A 25 5.417 6.443 4.105 1.00 0.00 C ATOM 349 O LYS A 25 5.408 7.343 4.947 1.00 0.00 O ATOM 350 CB LYS A 25 6.346 4.226 4.866 1.00 0.00 C ATOM 351 CG LYS A 25 6.069 2.923 5.605 1.00 0.00 C ATOM 352 CD LYS A 25 7.338 2.111 5.817 1.00 0.00 C ATOM 353 CE LYS A 25 7.070 0.878 6.665 1.00 0.00 C ATOM 354 NZ LYS A 25 8.257 -0.022 6.718 1.00 0.00 N ATOM 0 H LYS A 25 4.747 3.435 3.131 1.00 0.00 H new ATOM 0 HA LYS A 25 4.432 5.053 5.388 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.899 4.007 3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.987 4.856 5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.613 3.143 6.570 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.349 2.331 5.040 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.745 1.810 4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.092 2.731 6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.799 1.183 7.676 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.218 0.334 6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.074 -0.799 7.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.438 -0.413 5.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.088 0.517 7.035 1.00 0.00 H new ATOM 368 N ASN A 26 5.726 6.647 2.822 1.00 0.00 N ATOM 369 CA ASN A 26 6.082 7.971 2.301 1.00 0.00 C ATOM 370 C ASN A 26 4.867 8.763 1.791 1.00 0.00 C ATOM 371 O ASN A 26 4.792 9.975 1.994 1.00 0.00 O ATOM 372 CB ASN A 26 7.112 7.809 1.185 1.00 0.00 C ATOM 373 CG ASN A 26 8.442 7.355 1.692 1.00 0.00 C ATOM 374 OD1 ASN A 26 9.055 7.989 2.546 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.906 6.269 1.143 1.00 0.00 N ATOM 0 H ASN A 26 5.737 5.907 2.120 1.00 0.00 H new ATOM 0 HA ASN A 26 6.501 8.547 3.126 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.741 7.090 0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.231 8.759 0.665 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.819 5.908 1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.356 5.779 0.437 1.00 0.00 H new ATOM 382 N LYS A 27 3.933 8.089 1.115 1.00 0.00 N ATOM 383 CA LYS A 27 2.741 8.757 0.570 1.00 0.00 C ATOM 384 C LYS A 27 1.706 9.046 1.656 1.00 0.00 C ATOM 385 O LYS A 27 1.287 10.189 1.835 1.00 0.00 O ATOM 386 CB LYS A 27 2.101 7.905 -0.532 1.00 0.00 C ATOM 387 CG LYS A 27 2.994 7.675 -1.738 1.00 0.00 C ATOM 388 CD LYS A 27 3.306 8.962 -2.479 1.00 0.00 C ATOM 389 CE LYS A 27 4.196 8.697 -3.678 1.00 0.00 C ATOM 390 NZ LYS A 27 3.591 7.693 -4.606 1.00 0.00 N ATOM 0 H LYS A 27 3.975 7.087 0.931 1.00 0.00 H new ATOM 0 HA LYS A 27 3.071 9.707 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.820 6.939 -0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.181 8.388 -0.862 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.925 7.210 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.508 6.975 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.378 9.431 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.797 9.664 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.370 9.630 -4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.168 8.339 -3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.915 7.878 -5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.883 6.736 -4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.554 7.765 -4.567 1.00 0.00 H new ATOM 404 N ALA A 28 1.301 8.004 2.376 1.00 0.00 N ATOM 405 CA ALA A 28 0.324 8.136 3.449 1.00 0.00 C ATOM 406 C ALA A 28 0.795 7.367 4.681 1.00 0.00 C ATOM 407 O ALA A 28 0.463 6.200 4.855 1.00 0.00 O ATOM 408 CB ALA A 28 -1.049 7.658 2.990 1.00 0.00 C ATOM 0 H ALA A 28 1.638 7.052 2.233 1.00 0.00 H new ATOM 0 HA ALA A 28 0.233 9.189 3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.763 7.765 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.377 8.256 2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.990 6.610 2.695 1.00 0.00 H new ATOM 414 N HIS A 29 1.607 8.048 5.481 1.00 0.00 N ATOM 415 CA HIS A 29 2.225 7.528 6.706 1.00 0.00 C ATOM 416 C HIS A 29 1.395 6.449 7.420 1.00 0.00 C ATOM 417 O HIS A 29 0.783 6.686 8.465 1.00 0.00 O ATOM 418 CB HIS A 29 2.522 8.696 7.660 1.00 0.00 C ATOM 419 CG HIS A 29 3.258 8.301 8.903 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.502 7.712 8.883 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.922 8.426 10.207 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.901 7.489 10.123 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.961 7.915 10.947 1.00 0.00 N ATOM 0 H HIS A 29 1.866 9.016 5.291 1.00 0.00 H new ATOM 0 HA HIS A 29 3.148 7.032 6.405 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.107 9.446 7.127 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.581 9.168 7.943 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.007 8.849 10.595 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.837 7.035 10.413 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.000 7.872 11.965 1.00 0.00 H new ATOM 432 N LEU A 30 1.434 5.256 6.847 1.00 0.00 N ATOM 433 CA LEU A 30 0.750 4.078 7.404 1.00 0.00 C ATOM 434 C LEU A 30 1.747 3.108 8.043 1.00 0.00 C ATOM 435 O LEU A 30 2.949 3.381 8.103 1.00 0.00 O ATOM 436 CB LEU A 30 -0.090 3.342 6.344 1.00 0.00 C ATOM 437 CG LEU A 30 -1.569 3.739 6.259 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.744 5.217 5.974 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.273 2.906 5.202 1.00 0.00 C ATOM 0 H LEU A 30 1.939 5.067 5.981 1.00 0.00 H new ATOM 0 HA LEU A 30 0.073 4.447 8.174 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.366 3.509 5.368 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.033 2.272 6.544 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.021 3.542 7.231 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.807 5.454 5.922 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.281 5.799 6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.271 5.463 5.023 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.322 3.196 5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.802 3.073 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.201 1.850 5.463 1.00 0.00 H new ATOM 451 N ILE A 31 1.231 1.981 8.536 1.00 0.00 N ATOM 452 CA ILE A 31 2.056 0.968 9.192 1.00 0.00 C ATOM 453 C ILE A 31 2.703 -0.015 8.211 1.00 0.00 C ATOM 454 O ILE A 31 3.889 -0.322 8.337 1.00 0.00 O ATOM 455 CB ILE A 31 1.250 0.184 10.249 1.00 0.00 C ATOM 456 CG1 ILE A 31 -0.019 -0.405 9.644 1.00 0.00 C ATOM 457 CG2 ILE A 31 0.923 1.074 11.436 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.831 -1.226 10.619 1.00 0.00 C ATOM 0 H ILE A 31 0.239 1.747 8.492 1.00 0.00 H new ATOM 0 HA ILE A 31 2.859 1.520 9.680 1.00 0.00 H new ATOM 0 HB ILE A 31 1.865 -0.644 10.601 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.639 0.406 9.261 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.251 -1.030 8.793 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.354 0.505 12.172 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.848 1.431 11.889 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.332 1.926 11.100 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.719 -1.613 10.118 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.229 -2.058 10.984 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.132 -0.600 11.459 1.00 0.00 H new ATOM 470 N SER A 32 1.930 -0.522 7.251 1.00 0.00 N ATOM 471 CA SER A 32 2.457 -1.488 6.279 1.00 0.00 C ATOM 472 C SER A 32 1.737 -1.398 4.928 1.00 0.00 C ATOM 473 O SER A 32 0.664 -0.796 4.825 1.00 0.00 O ATOM 474 CB SER A 32 2.348 -2.909 6.848 1.00 0.00 C ATOM 475 OG SER A 32 3.155 -3.067 8.008 1.00 0.00 O ATOM 0 H SER A 32 0.946 -0.285 7.123 1.00 0.00 H new ATOM 0 HA SER A 32 3.505 -1.244 6.102 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.308 -3.125 7.094 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.653 -3.630 6.090 1.00 0.00 H new ATOM 0 HG SER A 32 3.063 -3.981 8.348 1.00 0.00 H new ATOM 481 N GLY A 33 2.345 -1.996 3.891 1.00 0.00 N ATOM 482 CA GLY A 33 1.759 -1.964 2.554 1.00 0.00 C ATOM 483 C GLY A 33 2.172 -3.143 1.683 1.00 0.00 C ATOM 484 O GLY A 33 3.356 -3.464 1.591 1.00 0.00 O ATOM 0 H GLY A 33 3.230 -2.499 3.957 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.673 -1.950 2.642 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.051 -1.037 2.060 1.00 0.00 H new ATOM 488 N THR A 34 1.197 -3.783 1.030 1.00 0.00 N ATOM 489 CA THR A 34 1.479 -4.930 0.155 1.00 0.00 C ATOM 490 C THR A 34 0.904 -4.723 -1.253 1.00 0.00 C ATOM 491 O THR A 34 -0.075 -3.991 -1.438 1.00 0.00 O ATOM 492 CB THR A 34 0.930 -6.220 0.783 1.00 0.00 C ATOM 493 OG1 THR A 34 1.586 -6.504 2.010 1.00 0.00 O ATOM 494 CG2 THR A 34 1.079 -7.445 -0.094 1.00 0.00 C ATOM 0 H THR A 34 0.211 -3.530 1.089 1.00 0.00 H new ATOM 0 HA THR A 34 2.561 -5.018 0.053 1.00 0.00 H new ATOM 0 HB THR A 34 -0.133 -6.024 0.927 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.220 -7.328 2.393 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.668 -8.313 0.421 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.542 -7.290 -1.030 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.135 -7.615 -0.305 1.00 0.00 H new ATOM 502 N CYS A 35 1.534 -5.365 -2.243 1.00 0.00 N ATOM 503 CA CYS A 35 1.107 -5.254 -3.645 1.00 0.00 C ATOM 504 C CYS A 35 0.048 -6.296 -4.011 1.00 0.00 C ATOM 505 O CYS A 35 0.202 -7.481 -3.721 1.00 0.00 O ATOM 506 CB CYS A 35 2.305 -5.402 -4.588 1.00 0.00 C ATOM 507 SG CYS A 35 3.507 -4.037 -4.500 1.00 0.00 S ATOM 0 H CYS A 35 2.344 -5.969 -2.100 1.00 0.00 H new ATOM 0 HA CYS A 35 0.665 -4.264 -3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.818 -6.336 -4.360 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.938 -5.481 -5.611 1.00 0.00 H new ATOM 512 N HIS A 36 -1.010 -5.831 -4.668 1.00 0.00 N ATOM 513 CA HIS A 36 -2.107 -6.688 -5.111 1.00 0.00 C ATOM 514 C HIS A 36 -2.417 -6.422 -6.578 1.00 0.00 C ATOM 515 O HIS A 36 -2.999 -5.388 -6.910 1.00 0.00 O ATOM 516 CB HIS A 36 -3.354 -6.417 -4.269 1.00 0.00 C ATOM 517 CG HIS A 36 -3.223 -6.834 -2.845 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.136 -6.100 -1.720 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.162 -8.148 -2.453 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.029 -6.975 -0.666 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.048 -8.208 -1.138 1.00 0.00 N flip ATOM 0 H HIS A 36 -1.132 -4.847 -4.909 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.809 -7.730 -4.990 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.581 -5.352 -4.306 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.201 -6.939 -4.714 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.201 -9.000 -3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.944 -6.700 0.375 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.985 -9.061 -0.582 1.00 0.00 H new ATOM 530 N ASN A 37 -2.024 -7.342 -7.456 1.00 0.00 N ATOM 531 CA ASN A 37 -2.265 -7.182 -8.893 1.00 0.00 C ATOM 532 C ASN A 37 -1.863 -5.774 -9.360 1.00 0.00 C ATOM 533 O ASN A 37 -2.693 -5.005 -9.848 1.00 0.00 O ATOM 534 CB ASN A 37 -3.741 -7.453 -9.208 1.00 0.00 C ATOM 535 CG ASN A 37 -4.158 -8.870 -8.859 1.00 0.00 C ATOM 536 OD1 ASN A 37 -4.050 -9.295 -7.712 1.00 0.00 O ATOM 537 ND2 ASN A 37 -4.645 -9.609 -9.845 1.00 0.00 N ATOM 0 H ASN A 37 -1.539 -8.203 -7.202 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.651 -7.903 -9.432 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.363 -6.748 -8.656 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.922 -7.275 -10.268 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.946 -10.567 -9.664 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.719 -9.220 -10.785 1.00 0.00 H new ATOM 544 N TRP A 38 -0.573 -5.448 -9.190 1.00 0.00 N ATOM 545 CA TRP A 38 -0.031 -4.137 -9.577 1.00 0.00 C ATOM 546 C TRP A 38 -0.611 -2.982 -8.735 1.00 0.00 C ATOM 547 O TRP A 38 -0.368 -1.816 -9.042 1.00 0.00 O ATOM 548 CB TRP A 38 -0.287 -3.855 -11.069 1.00 0.00 C ATOM 549 CG TRP A 38 0.541 -4.659 -12.038 1.00 0.00 C ATOM 550 CD1 TRP A 38 1.320 -4.141 -13.031 1.00 0.00 C ATOM 551 CD2 TRP A 38 0.655 -6.093 -12.151 1.00 0.00 C ATOM 552 NE1 TRP A 38 1.925 -5.151 -13.739 1.00 0.00 N ATOM 553 CE2 TRP A 38 1.535 -6.353 -13.222 1.00 0.00 C ATOM 554 CE3 TRP A 38 0.117 -7.182 -11.456 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.880 -7.643 -13.612 1.00 0.00 C ATOM 556 CZ3 TRP A 38 0.462 -8.463 -11.846 1.00 0.00 C ATOM 557 CH2 TRP A 38 1.338 -8.684 -12.915 1.00 0.00 C ATOM 0 H TRP A 38 0.118 -6.079 -8.784 1.00 0.00 H new ATOM 0 HA TRP A 38 1.042 -4.185 -9.389 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.340 -4.040 -11.279 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.106 -2.797 -11.256 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.443 -3.087 -13.232 1.00 0.00 H new ATOM 0 HE1 TRP A 38 2.563 -5.023 -14.525 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -0.558 -7.024 -10.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 2.554 -7.815 -14.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 0.048 -9.308 -11.316 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.590 -9.697 -13.193 1.00 0.00 H new ATOM 568 N LYS A 39 -1.378 -3.297 -7.685 1.00 0.00 N ATOM 569 CA LYS A 39 -1.986 -2.265 -6.834 1.00 0.00 C ATOM 570 C LYS A 39 -1.457 -2.334 -5.392 1.00 0.00 C ATOM 571 O LYS A 39 -0.931 -3.363 -4.970 1.00 0.00 O ATOM 572 CB LYS A 39 -3.508 -2.435 -6.848 1.00 0.00 C ATOM 573 CG LYS A 39 -4.128 -2.349 -8.236 1.00 0.00 C ATOM 574 CD LYS A 39 -5.629 -2.597 -8.188 1.00 0.00 C ATOM 575 CE LYS A 39 -6.263 -2.513 -9.566 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.740 -2.706 -9.500 1.00 0.00 N ATOM 0 H LYS A 39 -1.592 -4.254 -7.404 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.717 -1.287 -7.232 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.760 -3.400 -6.408 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.955 -1.669 -6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.933 -1.365 -8.663 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.657 -3.081 -8.893 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.821 -3.581 -7.760 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.097 -1.866 -7.528 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.041 -1.543 -10.011 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.825 -3.270 -10.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.141 -2.643 -10.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.950 -3.642 -9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.160 -1.968 -8.899 1.00 0.00 H new ATOM 590 N CYS A 40 -1.602 -1.236 -4.636 1.00 0.00 N ATOM 591 CA CYS A 40 -1.136 -1.189 -3.249 1.00 0.00 C ATOM 592 C CYS A 40 -2.278 -1.055 -2.253 1.00 0.00 C ATOM 593 O CYS A 40 -2.991 -0.054 -2.246 1.00 0.00 O ATOM 594 CB CYS A 40 -0.139 -0.047 -3.037 1.00 0.00 C ATOM 595 SG CYS A 40 1.519 -0.410 -3.677 1.00 0.00 S ATOM 0 H CYS A 40 -2.037 -0.373 -4.963 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.640 -2.142 -3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.519 0.852 -3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.069 0.171 -1.971 1.00 0.00 H new ATOM 600 N PHE A 41 -2.407 -2.063 -1.390 1.00 0.00 N ATOM 601 CA PHE A 41 -3.428 -2.074 -0.346 1.00 0.00 C ATOM 602 C PHE A 41 -2.738 -2.058 1.015 1.00 0.00 C ATOM 603 O PHE A 41 -2.112 -3.045 1.412 1.00 0.00 O ATOM 604 CB PHE A 41 -4.319 -3.323 -0.432 1.00 0.00 C ATOM 605 CG PHE A 41 -5.051 -3.512 -1.739 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.389 -3.441 -2.955 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.411 -3.780 -1.743 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.067 -3.632 -4.141 1.00 0.00 C ATOM 609 CE2 PHE A 41 -7.092 -3.974 -2.928 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.420 -3.897 -4.130 1.00 0.00 C ATOM 0 H PHE A 41 -1.810 -2.890 -1.396 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.060 -1.196 -0.480 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.700 -4.202 -0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -5.053 -3.280 0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.329 -3.234 -2.974 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.945 -3.838 -0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.537 -3.574 -5.080 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.151 -4.186 -2.914 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.951 -4.044 -5.059 1.00 0.00 H new ATOM 620 N CYS A 42 -2.833 -0.944 1.722 1.00 0.00 N ATOM 621 CA CYS A 42 -2.200 -0.824 3.022 1.00 0.00 C ATOM 622 C CYS A 42 -3.234 -0.805 4.142 1.00 0.00 C ATOM 623 O CYS A 42 -4.411 -0.525 3.907 1.00 0.00 O ATOM 624 CB CYS A 42 -1.334 0.425 3.053 1.00 0.00 C ATOM 625 SG CYS A 42 0.106 0.312 1.943 1.00 0.00 S ATOM 0 H CYS A 42 -3.341 -0.113 1.418 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.567 -1.696 3.186 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.938 1.288 2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.989 0.597 4.072 1.00 0.00 H new ATOM 630 N THR A 43 -2.790 -1.110 5.357 1.00 0.00 N ATOM 631 CA THR A 43 -3.687 -1.142 6.511 1.00 0.00 C ATOM 632 C THR A 43 -3.436 0.037 7.440 1.00 0.00 C ATOM 633 O THR A 43 -2.292 0.426 7.689 1.00 0.00 O ATOM 634 CB THR A 43 -3.539 -2.463 7.279 1.00 0.00 C ATOM 635 OG1 THR A 43 -4.393 -2.488 8.409 1.00 0.00 O ATOM 636 CG2 THR A 43 -2.134 -2.734 7.772 1.00 0.00 C ATOM 0 H THR A 43 -1.819 -1.338 5.570 1.00 0.00 H new ATOM 0 HA THR A 43 -4.708 -1.067 6.136 1.00 0.00 H new ATOM 0 HB THR A 43 -3.805 -3.234 6.556 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.284 -3.339 8.883 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.112 -3.685 8.304 1.00 0.00 H new ATOM 0 HG22 THR A 43 -1.452 -2.778 6.922 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.824 -1.934 8.445 1.00 0.00 H new ATOM 644 N GLN A 44 -4.525 0.610 7.936 1.00 0.00 N ATOM 645 CA GLN A 44 -4.456 1.752 8.830 1.00 0.00 C ATOM 646 C GLN A 44 -5.427 1.575 10.002 1.00 0.00 C ATOM 647 O GLN A 44 -6.420 0.849 9.898 1.00 0.00 O ATOM 648 CB GLN A 44 -4.770 3.027 8.039 1.00 0.00 C ATOM 649 CG GLN A 44 -4.681 4.311 8.853 1.00 0.00 C ATOM 650 CD GLN A 44 -5.010 5.569 8.056 1.00 0.00 C ATOM 651 OE1 GLN A 44 -5.364 5.424 6.782 1.00 0.00 O flip ATOM 652 NE2 GLN A 44 -4.946 6.671 8.587 1.00 0.00 N flip ATOM 0 H GLN A 44 -5.474 0.297 7.730 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.452 1.832 9.246 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.081 3.097 7.197 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.774 2.944 7.623 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.362 4.241 9.701 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.674 4.403 9.260 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.671 6.750 9.566 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.167 7.509 8.050 1.00 0.00 H new ATOM 661 N ASN A 45 -5.130 2.233 11.117 1.00 0.00 N ATOM 662 CA ASN A 45 -5.968 2.149 12.308 1.00 0.00 C ATOM 663 C ASN A 45 -7.289 2.894 12.095 1.00 0.00 C ATOM 664 O ASN A 45 -7.296 4.065 11.711 1.00 0.00 O ATOM 665 CB ASN A 45 -5.220 2.731 13.511 1.00 0.00 C ATOM 666 CG ASN A 45 -3.932 1.990 13.862 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.655 0.867 13.204 1.00 0.00 O flip ATOM 668 ND2 ASN A 45 -3.194 2.420 14.742 1.00 0.00 N flip ATOM 0 H ASN A 45 -4.312 2.833 11.221 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.195 1.101 12.501 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.982 3.775 13.307 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.881 2.718 14.377 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.431 3.284 15.230 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.343 1.914 14.986 1.00 0.00 H new ATOM 675 N CYS A 46 -8.398 2.201 12.340 1.00 0.00 N ATOM 676 CA CYS A 46 -9.734 2.781 12.174 1.00 0.00 C ATOM 677 C CYS A 46 -10.744 2.145 13.132 1.00 0.00 C ATOM 678 O CYS A 46 -10.502 1.004 13.586 1.00 0.00 O ATOM 679 CB CYS A 46 -10.220 2.600 10.736 1.00 0.00 C ATOM 680 SG CYS A 46 -10.266 0.878 10.185 1.00 0.00 S ATOM 681 OXT CYS A 46 -11.774 2.789 13.413 1.00 0.00 O ATOM 0 H CYS A 46 -8.400 1.231 12.656 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.658 3.844 12.404 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.219 3.027 10.645 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.569 3.166 10.070 1.00 0.00 H new