USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 326 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 112:sc= 0.326 USER MOD Set 1.2: A 19 SER OG : rot -53:sc= -0.32 USER MOD Set 2.1: A 5 HIS :FLIP no HE2:sc= -1.71 F(o=-3!,f=-1.8) USER MOD Set 2.2: A 44 GLN :FLIP amide:sc= -0.0813 F(o=-3.8,f=-1.8) USER MOD Set 3.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -128:sc= 0.0692 (180deg=-0.281) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 55:sc= 0.494 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.22 K(o=0.22,f=-3.5!) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -8.73! C(o=-12!,f=-8.7!) USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= -0.626 (180deg=-3.45!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.25 F(o=-0.76,f=-0.25) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.046 X(o=-0.046,f=-0.046) USER MOD Single : A 32 SER OG : rot 180:sc= -0.106 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -2.04! C(o=-4.5!,f=-2!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0564) USER MOD Single : A 45 ASN : amide:sc= 0.0427 K(o=0.043,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.107 -5.166 14.768 1.00 0.00 N ATOM 2 CA LYS A 1 -8.985 -5.365 13.291 1.00 0.00 C ATOM 3 C LYS A 1 -8.328 -4.148 12.625 1.00 0.00 C ATOM 4 O LYS A 1 -7.909 -3.217 13.312 1.00 0.00 O ATOM 5 CB LYS A 1 -10.390 -5.619 12.710 1.00 0.00 C ATOM 6 CG LYS A 1 -11.054 -6.893 13.226 1.00 0.00 C ATOM 7 CD LYS A 1 -12.458 -7.063 12.653 1.00 0.00 C ATOM 8 CE LYS A 1 -13.118 -8.351 13.136 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.516 -8.491 12.618 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.697 -5.984 15.263 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.598 -4.302 15.045 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.111 -5.073 15.024 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.346 -6.225 13.091 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.029 -4.768 12.945 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.318 -5.673 11.624 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.444 -7.756 12.959 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.105 -6.863 14.314 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.073 -6.210 12.940 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.408 -7.067 11.564 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.524 -9.206 12.813 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.132 -8.365 14.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.929 -9.379 12.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.090 -7.688 12.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.501 -8.503 11.578 1.00 0.00 H new ATOM 25 N THR A 2 -8.238 -4.162 11.291 1.00 0.00 N ATOM 26 CA THR A 2 -7.632 -3.053 10.545 1.00 0.00 C ATOM 27 C THR A 2 -8.350 -2.823 9.216 1.00 0.00 C ATOM 28 O THR A 2 -9.113 -3.673 8.756 1.00 0.00 O ATOM 29 CB THR A 2 -6.141 -3.313 10.282 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.954 -4.518 9.565 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.301 -3.395 11.539 1.00 0.00 C ATOM 0 H THR A 2 -8.576 -4.927 10.707 1.00 0.00 H new ATOM 0 HA THR A 2 -7.733 -2.159 11.160 1.00 0.00 H new ATOM 0 HB THR A 2 -5.809 -2.451 9.703 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.997 -4.660 9.408 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.261 -3.580 11.270 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.372 -2.455 12.086 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.664 -4.209 12.167 1.00 0.00 H new ATOM 39 N CYS A 3 -8.100 -1.665 8.604 1.00 0.00 N ATOM 40 CA CYS A 3 -8.722 -1.322 7.325 1.00 0.00 C ATOM 41 C CYS A 3 -7.692 -1.285 6.196 1.00 0.00 C ATOM 42 O CYS A 3 -6.489 -1.151 6.439 1.00 0.00 O ATOM 43 CB CYS A 3 -9.434 0.030 7.423 1.00 0.00 C ATOM 44 SG CYS A 3 -10.820 0.069 8.607 1.00 0.00 S ATOM 0 H CYS A 3 -7.473 -0.950 8.972 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.453 -2.097 7.095 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.707 0.790 7.709 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.808 0.302 6.436 1.00 0.00 H new ATOM 49 N GLU A 4 -8.178 -1.392 4.961 1.00 0.00 N ATOM 50 CA GLU A 4 -7.310 -1.369 3.785 1.00 0.00 C ATOM 51 C GLU A 4 -7.453 -0.065 3.012 1.00 0.00 C ATOM 52 O GLU A 4 -8.559 0.342 2.651 1.00 0.00 O ATOM 53 CB GLU A 4 -7.619 -2.550 2.860 1.00 0.00 C ATOM 54 CG GLU A 4 -7.192 -3.903 3.418 1.00 0.00 C ATOM 55 CD GLU A 4 -5.685 -4.038 3.598 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.945 -3.077 3.288 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.244 -5.115 4.044 1.00 0.00 O ATOM 0 H GLU A 4 -9.170 -1.496 4.748 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.283 -1.449 4.140 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.691 -2.572 2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.121 -2.389 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.680 -4.061 4.380 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.542 -4.690 2.750 1.00 0.00 H new ATOM 64 N HIS A 5 -6.322 0.589 2.765 1.00 0.00 N ATOM 65 CA HIS A 5 -6.315 1.852 2.037 1.00 0.00 C ATOM 66 C HIS A 5 -5.405 1.786 0.815 1.00 0.00 C ATOM 67 O HIS A 5 -4.179 1.812 0.936 1.00 0.00 O ATOM 68 CB HIS A 5 -5.889 2.997 2.961 1.00 0.00 C ATOM 69 CG HIS A 5 -6.807 3.189 4.125 1.00 0.00 C ATOM 70 ND1 HIS A 5 -7.676 4.184 4.408 1.00 0.00 N flip ATOM 71 CD2 HIS A 5 -6.934 2.270 5.144 1.00 0.00 C flip ATOM 72 CE1 HIS A 5 -8.310 3.852 5.580 1.00 0.00 C flip ATOM 73 NE2 HIS A 5 -7.845 2.692 6.003 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.400 0.265 3.058 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.329 2.041 1.686 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.882 2.802 3.330 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.844 3.922 2.386 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -7.832 5.026 3.854 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.376 1.349 5.227 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.066 4.444 6.075 1.00 0.00 H new ATOM 82 N LEU A 6 -6.016 1.705 -0.362 1.00 0.00 N ATOM 83 CA LEU A 6 -5.270 1.650 -1.614 1.00 0.00 C ATOM 84 C LEU A 6 -4.826 3.043 -2.047 1.00 0.00 C ATOM 85 O LEU A 6 -5.604 3.995 -2.008 1.00 0.00 O ATOM 86 CB LEU A 6 -6.117 1.005 -2.716 1.00 0.00 C ATOM 87 CG LEU A 6 -5.620 1.231 -4.143 1.00 0.00 C ATOM 88 CD1 LEU A 6 -4.286 0.545 -4.358 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.648 0.737 -5.144 1.00 0.00 C ATOM 0 H LEU A 6 -7.029 1.676 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.382 1.041 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.165 -0.068 -2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.135 1.388 -2.639 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.479 2.301 -4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.949 0.718 -5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.552 0.949 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.396 -0.526 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.280 0.905 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.821 -0.329 -4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.583 1.280 -5.003 1.00 0.00 H new ATOM 101 N ALA A 7 -3.575 3.147 -2.476 1.00 0.00 N ATOM 102 CA ALA A 7 -3.028 4.416 -2.939 1.00 0.00 C ATOM 103 C ALA A 7 -3.242 4.585 -4.448 1.00 0.00 C ATOM 104 O ALA A 7 -3.055 3.641 -5.220 1.00 0.00 O ATOM 105 CB ALA A 7 -1.550 4.513 -2.581 1.00 0.00 C ATOM 0 H ALA A 7 -2.919 2.367 -2.513 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.557 5.226 -2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.152 5.465 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.433 4.447 -1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.006 3.696 -3.055 1.00 0.00 H new ATOM 111 N ASP A 8 -3.648 5.789 -4.854 1.00 0.00 N ATOM 112 CA ASP A 8 -3.908 6.094 -6.266 1.00 0.00 C ATOM 113 C ASP A 8 -2.651 6.582 -7.007 1.00 0.00 C ATOM 114 O ASP A 8 -2.578 6.492 -8.234 1.00 0.00 O ATOM 115 CB ASP A 8 -5.006 7.152 -6.370 1.00 0.00 C ATOM 116 CG ASP A 8 -6.310 6.705 -5.746 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.863 5.680 -6.194 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.776 7.382 -4.807 1.00 0.00 O ATOM 0 H ASP A 8 -3.805 6.574 -4.223 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.227 5.167 -6.743 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.670 8.067 -5.883 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.174 7.393 -7.420 1.00 0.00 H new ATOM 123 N THR A 9 -1.663 7.092 -6.268 1.00 0.00 N ATOM 124 CA THR A 9 -0.426 7.583 -6.880 1.00 0.00 C ATOM 125 C THR A 9 0.723 6.624 -6.605 1.00 0.00 C ATOM 126 O THR A 9 1.607 6.912 -5.796 1.00 0.00 O ATOM 127 CB THR A 9 -0.057 8.984 -6.364 1.00 0.00 C ATOM 128 OG1 THR A 9 0.080 8.987 -4.954 1.00 0.00 O ATOM 129 CG2 THR A 9 -1.058 10.055 -6.735 1.00 0.00 C ATOM 0 H THR A 9 -1.694 7.176 -5.252 1.00 0.00 H new ATOM 0 HA THR A 9 -0.599 7.646 -7.954 1.00 0.00 H new ATOM 0 HB THR A 9 0.889 9.220 -6.851 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.734 8.307 -4.687 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.729 11.014 -6.336 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.135 10.121 -7.820 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.032 9.803 -6.316 1.00 0.00 H new ATOM 137 N TYR A 10 0.701 5.485 -7.294 1.00 0.00 N ATOM 138 CA TYR A 10 1.738 4.463 -7.140 1.00 0.00 C ATOM 139 C TYR A 10 2.678 4.468 -8.374 1.00 0.00 C ATOM 140 O TYR A 10 2.615 5.385 -9.193 1.00 0.00 O ATOM 141 CB TYR A 10 1.070 3.089 -6.900 1.00 0.00 C ATOM 142 CG TYR A 10 2.038 1.952 -6.654 1.00 0.00 C ATOM 143 CD1 TYR A 10 3.072 2.075 -5.730 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.937 0.767 -7.369 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.973 1.048 -5.528 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.838 -0.261 -7.173 1.00 0.00 C ATOM 147 CZ TYR A 10 3.850 -0.117 -6.252 1.00 0.00 C ATOM 148 OH TYR A 10 4.751 -1.137 -6.061 1.00 0.00 O ATOM 0 H TYR A 10 -0.026 5.245 -7.968 1.00 0.00 H new ATOM 0 HA TYR A 10 2.360 4.681 -6.272 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.400 3.170 -6.044 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.454 2.843 -7.765 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.171 2.988 -5.162 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.142 0.647 -8.090 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.769 1.158 -4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.749 -1.175 -7.741 1.00 0.00 H new ATOM 0 HH TYR A 10 4.300 -1.896 -5.636 1.00 0.00 H new ATOM 158 N ARG A 11 3.591 3.493 -8.472 1.00 0.00 N ATOM 159 CA ARG A 11 4.571 3.451 -9.553 1.00 0.00 C ATOM 160 C ARG A 11 4.267 2.348 -10.581 1.00 0.00 C ATOM 161 O ARG A 11 5.187 1.744 -11.139 1.00 0.00 O ATOM 162 CB ARG A 11 5.960 3.196 -8.944 1.00 0.00 C ATOM 163 CG ARG A 11 6.203 3.916 -7.619 1.00 0.00 C ATOM 164 CD ARG A 11 7.633 3.719 -7.127 1.00 0.00 C ATOM 165 NE ARG A 11 7.949 2.310 -6.861 1.00 0.00 N ATOM 166 CZ ARG A 11 9.164 1.858 -6.561 1.00 0.00 C ATOM 167 NH1 ARG A 11 10.185 2.689 -6.501 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.356 0.574 -6.333 1.00 0.00 N ATOM 0 H ARG A 11 3.667 2.721 -7.810 1.00 0.00 H new ATOM 0 HA ARG A 11 4.533 4.406 -10.077 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.086 2.124 -8.791 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.721 3.508 -9.659 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.003 4.981 -7.741 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.505 3.544 -6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.327 4.109 -7.872 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.783 4.299 -6.217 1.00 0.00 H new ATOM 0 HE ARG A 11 7.187 1.633 -6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.045 3.683 -6.685 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.115 2.339 -6.271 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.572 -0.076 -6.386 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.289 0.231 -6.103 1.00 0.00 H new ATOM 182 N GLY A 12 2.985 2.093 -10.842 1.00 0.00 N ATOM 183 CA GLY A 12 2.614 1.066 -11.811 1.00 0.00 C ATOM 184 C GLY A 12 2.322 -0.277 -11.163 1.00 0.00 C ATOM 185 O GLY A 12 1.532 -0.354 -10.223 1.00 0.00 O ATOM 0 H GLY A 12 2.200 2.574 -10.404 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.735 1.396 -12.365 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.420 0.947 -12.535 1.00 0.00 H new ATOM 189 N VAL A 13 2.962 -1.338 -11.661 1.00 0.00 N ATOM 190 CA VAL A 13 2.765 -2.688 -11.114 1.00 0.00 C ATOM 191 C VAL A 13 3.504 -2.843 -9.778 1.00 0.00 C ATOM 192 O VAL A 13 4.552 -2.230 -9.570 1.00 0.00 O ATOM 193 CB VAL A 13 3.269 -3.772 -12.097 1.00 0.00 C ATOM 194 CG1 VAL A 13 2.928 -5.170 -11.596 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.700 -3.548 -13.491 1.00 0.00 C ATOM 0 H VAL A 13 3.619 -1.292 -12.439 1.00 0.00 H new ATOM 0 HA VAL A 13 1.694 -2.821 -10.959 1.00 0.00 H new ATOM 0 HB VAL A 13 4.354 -3.690 -12.154 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.294 -5.911 -12.307 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.398 -5.334 -10.626 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.847 -5.267 -11.496 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.069 -4.323 -14.163 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.612 -3.591 -13.451 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.012 -2.570 -13.858 1.00 0.00 H new ATOM 205 N CYS A 14 2.971 -3.666 -8.875 1.00 0.00 N ATOM 206 CA CYS A 14 3.619 -3.883 -7.574 1.00 0.00 C ATOM 207 C CYS A 14 4.342 -5.227 -7.564 1.00 0.00 C ATOM 208 O CYS A 14 3.716 -6.272 -7.737 1.00 0.00 O ATOM 209 CB CYS A 14 2.595 -3.832 -6.437 1.00 0.00 C ATOM 210 SG CYS A 14 3.334 -3.692 -4.775 1.00 0.00 S ATOM 0 H CYS A 14 2.106 -4.188 -9.013 1.00 0.00 H new ATOM 0 HA CYS A 14 4.345 -3.085 -7.419 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.929 -2.984 -6.600 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.981 -4.732 -6.475 1.00 0.00 H new ATOM 215 N PHE A 15 5.662 -5.194 -7.388 1.00 0.00 N ATOM 216 CA PHE A 15 6.465 -6.420 -7.389 1.00 0.00 C ATOM 217 C PHE A 15 6.842 -6.880 -5.976 1.00 0.00 C ATOM 218 O PHE A 15 6.394 -7.930 -5.519 1.00 0.00 O ATOM 219 CB PHE A 15 7.736 -6.230 -8.233 1.00 0.00 C ATOM 220 CG PHE A 15 7.473 -5.900 -9.680 1.00 0.00 C ATOM 221 CD1 PHE A 15 6.797 -4.742 -10.038 1.00 0.00 C ATOM 222 CD2 PHE A 15 7.899 -6.756 -10.682 1.00 0.00 C ATOM 223 CE1 PHE A 15 6.557 -4.445 -11.364 1.00 0.00 C ATOM 224 CE2 PHE A 15 7.661 -6.463 -12.012 1.00 0.00 C ATOM 225 CZ PHE A 15 6.987 -5.307 -12.353 1.00 0.00 C ATOM 0 H PHE A 15 6.197 -4.338 -7.244 1.00 0.00 H new ATOM 0 HA PHE A 15 5.845 -7.200 -7.830 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.335 -5.433 -7.793 1.00 0.00 H new ATOM 0 HB3 PHE A 15 8.332 -7.141 -8.182 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.455 -4.065 -9.269 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.423 -7.663 -10.421 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.033 -3.538 -11.628 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.002 -7.138 -12.783 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.797 -5.078 -13.391 1.00 0.00 H new ATOM 235 N THR A 16 7.688 -6.107 -5.299 1.00 0.00 N ATOM 236 CA THR A 16 8.142 -6.463 -3.950 1.00 0.00 C ATOM 237 C THR A 16 7.410 -5.656 -2.879 1.00 0.00 C ATOM 238 O THR A 16 7.109 -4.482 -3.082 1.00 0.00 O ATOM 239 CB THR A 16 9.655 -6.238 -3.834 1.00 0.00 C ATOM 240 OG1 THR A 16 9.985 -4.878 -4.064 1.00 0.00 O ATOM 241 CG2 THR A 16 10.458 -7.072 -4.811 1.00 0.00 C ATOM 0 H THR A 16 8.074 -5.233 -5.657 1.00 0.00 H new ATOM 0 HA THR A 16 7.915 -7.516 -3.786 1.00 0.00 H new ATOM 0 HB THR A 16 9.912 -6.539 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.954 -4.758 -3.983 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.520 -6.866 -4.678 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.267 -8.130 -4.629 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.165 -6.821 -5.830 1.00 0.00 H new ATOM 249 N ASN A 17 7.127 -6.285 -1.732 1.00 0.00 N ATOM 250 CA ASN A 17 6.435 -5.607 -0.633 1.00 0.00 C ATOM 251 C ASN A 17 7.046 -4.225 -0.377 1.00 0.00 C ATOM 252 O ASN A 17 6.324 -3.224 -0.295 1.00 0.00 O ATOM 253 CB ASN A 17 6.495 -6.463 0.638 1.00 0.00 C ATOM 254 CG ASN A 17 5.848 -7.826 0.463 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.245 -8.603 -0.401 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.856 -8.129 1.289 1.00 0.00 N ATOM 0 H ASN A 17 7.366 -7.258 -1.543 1.00 0.00 H new ATOM 0 HA ASN A 17 5.391 -5.470 -0.915 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.536 -6.596 0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.999 -5.933 1.451 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.394 -9.035 1.220 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.555 -7.456 1.994 1.00 0.00 H new ATOM 263 N ALA A 18 8.384 -4.179 -0.282 1.00 0.00 N ATOM 264 CA ALA A 18 9.112 -2.925 -0.066 1.00 0.00 C ATOM 265 C ALA A 18 8.546 -1.797 -0.931 1.00 0.00 C ATOM 266 O ALA A 18 8.466 -0.649 -0.489 1.00 0.00 O ATOM 267 CB ALA A 18 10.595 -3.120 -0.366 1.00 0.00 C ATOM 0 H ALA A 18 8.983 -5.001 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 18 8.991 -2.642 0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.126 -2.182 -0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.002 -3.887 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.719 -3.430 -1.404 1.00 0.00 H new ATOM 273 N SER A 19 8.152 -2.138 -2.165 1.00 0.00 N ATOM 274 CA SER A 19 7.588 -1.160 -3.097 1.00 0.00 C ATOM 275 C SER A 19 6.413 -0.415 -2.460 1.00 0.00 C ATOM 276 O SER A 19 6.423 0.813 -2.377 1.00 0.00 O ATOM 277 CB SER A 19 7.123 -1.845 -4.387 1.00 0.00 C ATOM 278 OG SER A 19 6.019 -2.706 -4.146 1.00 0.00 O ATOM 0 H SER A 19 8.215 -3.085 -2.539 1.00 0.00 H new ATOM 0 HA SER A 19 8.372 -0.442 -3.339 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.844 -1.090 -5.122 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.946 -2.417 -4.815 1.00 0.00 H new ATOM 0 HG SER A 19 6.243 -3.331 -3.425 1.00 0.00 H new ATOM 284 N CYS A 20 5.403 -1.166 -2.008 1.00 0.00 N ATOM 285 CA CYS A 20 4.225 -0.576 -1.375 1.00 0.00 C ATOM 286 C CYS A 20 4.529 -0.055 0.026 1.00 0.00 C ATOM 287 O CYS A 20 4.036 1.005 0.405 1.00 0.00 O ATOM 288 CB CYS A 20 3.080 -1.584 -1.275 1.00 0.00 C ATOM 289 SG CYS A 20 2.304 -2.048 -2.857 1.00 0.00 S ATOM 0 H CYS A 20 5.380 -2.184 -2.070 1.00 0.00 H new ATOM 0 HA CYS A 20 3.929 0.258 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.456 -2.488 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.312 -1.172 -0.621 1.00 0.00 H new ATOM 294 N ASP A 21 5.310 -0.807 0.806 1.00 0.00 N ATOM 295 CA ASP A 21 5.630 -0.398 2.177 1.00 0.00 C ATOM 296 C ASP A 21 6.135 1.051 2.210 1.00 0.00 C ATOM 297 O ASP A 21 5.482 1.934 2.782 1.00 0.00 O ATOM 298 CB ASP A 21 6.661 -1.345 2.796 1.00 0.00 C ATOM 299 CG ASP A 21 6.768 -1.157 4.292 1.00 0.00 C ATOM 300 OD1 ASP A 21 5.739 -1.319 4.979 1.00 0.00 O ATOM 301 OD2 ASP A 21 7.869 -0.837 4.777 1.00 0.00 O ATOM 0 H ASP A 21 5.728 -1.691 0.517 1.00 0.00 H new ATOM 0 HA ASP A 21 4.717 -0.452 2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.384 -2.376 2.578 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.635 -1.173 2.337 1.00 0.00 H new ATOM 306 N ASP A 22 7.281 1.293 1.562 1.00 0.00 N ATOM 307 CA ASP A 22 7.865 2.637 1.473 1.00 0.00 C ATOM 308 C ASP A 22 6.807 3.613 0.970 1.00 0.00 C ATOM 309 O ASP A 22 6.504 4.631 1.601 1.00 0.00 O ATOM 310 CB ASP A 22 9.053 2.612 0.505 1.00 0.00 C ATOM 311 CG ASP A 22 9.733 3.954 0.377 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.327 4.417 1.372 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.650 4.556 -0.713 1.00 0.00 O ATOM 0 H ASP A 22 7.825 0.571 1.089 1.00 0.00 H new ATOM 0 HA ASP A 22 8.211 2.955 2.456 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.778 1.874 0.847 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.708 2.289 -0.477 1.00 0.00 H new ATOM 318 N HIS A 23 6.229 3.245 -0.164 1.00 0.00 N ATOM 319 CA HIS A 23 5.164 4.001 -0.806 1.00 0.00 C ATOM 320 C HIS A 23 4.096 4.387 0.212 1.00 0.00 C ATOM 321 O HIS A 23 3.784 5.565 0.377 1.00 0.00 O ATOM 322 CB HIS A 23 4.600 3.124 -1.929 1.00 0.00 C ATOM 323 CG HIS A 23 3.384 3.641 -2.626 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.273 2.987 -3.023 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 3.220 4.944 -3.025 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 1.457 3.894 -3.636 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 2.049 5.069 -3.625 1.00 0.00 N flip ATOM 0 H HIS A 23 6.491 2.400 -0.672 1.00 0.00 H new ATOM 0 HA HIS A 23 5.539 4.935 -1.225 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.383 2.975 -2.673 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.365 2.144 -1.513 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.934 5.740 -2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.486 3.682 -4.060 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.668 5.932 -4.014 1.00 0.00 H new ATOM 336 N CYS A 24 3.565 3.394 0.909 1.00 0.00 N ATOM 337 CA CYS A 24 2.554 3.631 1.939 1.00 0.00 C ATOM 338 C CYS A 24 3.025 4.670 2.960 1.00 0.00 C ATOM 339 O CYS A 24 2.381 5.701 3.142 1.00 0.00 O ATOM 340 CB CYS A 24 2.203 2.328 2.657 1.00 0.00 C ATOM 341 SG CYS A 24 1.237 1.158 1.654 1.00 0.00 S ATOM 0 H CYS A 24 3.815 2.413 0.783 1.00 0.00 H new ATOM 0 HA CYS A 24 1.666 4.019 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.125 1.841 2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.641 2.565 3.560 1.00 0.00 H new ATOM 346 N LYS A 25 4.150 4.393 3.620 1.00 0.00 N ATOM 347 CA LYS A 25 4.703 5.305 4.628 1.00 0.00 C ATOM 348 C LYS A 25 4.897 6.725 4.085 1.00 0.00 C ATOM 349 O LYS A 25 4.620 7.707 4.778 1.00 0.00 O ATOM 350 CB LYS A 25 6.038 4.764 5.158 1.00 0.00 C ATOM 351 CG LYS A 25 5.898 3.475 5.954 1.00 0.00 C ATOM 352 CD LYS A 25 7.247 2.957 6.441 1.00 0.00 C ATOM 353 CE LYS A 25 7.088 1.751 7.359 1.00 0.00 C ATOM 354 NZ LYS A 25 6.319 0.648 6.712 1.00 0.00 N ATOM 0 H LYS A 25 4.698 3.545 3.476 1.00 0.00 H new ATOM 0 HA LYS A 25 3.979 5.360 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.710 4.591 4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.504 5.522 5.788 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.245 3.646 6.810 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.420 2.716 5.335 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.863 2.684 5.584 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.772 3.751 6.971 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.073 1.384 7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.581 2.057 8.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.376 0.582 7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.220 0.844 5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.824 -0.251 6.844 1.00 0.00 H new ATOM 368 N ASN A 26 5.396 6.827 2.858 1.00 0.00 N ATOM 369 CA ASN A 26 5.658 8.126 2.238 1.00 0.00 C ATOM 370 C ASN A 26 4.408 8.778 1.630 1.00 0.00 C ATOM 371 O ASN A 26 4.263 9.997 1.685 1.00 0.00 O ATOM 372 CB ASN A 26 6.759 7.969 1.188 1.00 0.00 C ATOM 373 CG ASN A 26 8.081 7.630 1.801 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.645 6.550 1.350 1.00 0.00 O flip ATOM 375 ND2 ASN A 26 8.594 8.344 2.659 1.00 0.00 N flip ATOM 0 H ASN A 26 5.628 6.026 2.270 1.00 0.00 H new ATOM 0 HA ASN A 26 5.985 8.803 3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.477 7.188 0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.851 8.894 0.619 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.110 9.183 2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.503 8.098 3.050 1.00 0.00 H new ATOM 382 N LYS A 27 3.519 7.981 1.042 1.00 0.00 N ATOM 383 CA LYS A 27 2.303 8.525 0.421 1.00 0.00 C ATOM 384 C LYS A 27 1.142 8.656 1.412 1.00 0.00 C ATOM 385 O LYS A 27 0.600 9.744 1.597 1.00 0.00 O ATOM 386 CB LYS A 27 1.880 7.658 -0.770 1.00 0.00 C ATOM 387 CG LYS A 27 2.860 7.694 -1.932 1.00 0.00 C ATOM 388 CD LYS A 27 2.998 9.096 -2.513 1.00 0.00 C ATOM 389 CE LYS A 27 3.880 9.105 -3.754 1.00 0.00 C ATOM 390 NZ LYS A 27 4.117 10.491 -4.255 1.00 0.00 N ATOM 0 H LYS A 27 3.611 6.967 0.980 1.00 0.00 H new ATOM 0 HA LYS A 27 2.547 9.530 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.765 6.627 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.903 7.990 -1.120 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.835 7.342 -1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.525 7.009 -2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.011 9.485 -2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.421 9.762 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.835 8.633 -3.524 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.411 8.510 -4.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.721 10.456 -5.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.207 10.933 -4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.588 11.052 -3.516 1.00 0.00 H new ATOM 404 N ALA A 28 0.764 7.551 2.049 1.00 0.00 N ATOM 405 CA ALA A 28 -0.329 7.554 3.016 1.00 0.00 C ATOM 406 C ALA A 28 0.160 7.068 4.373 1.00 0.00 C ATOM 407 O ALA A 28 0.037 5.893 4.695 1.00 0.00 O ATOM 408 CB ALA A 28 -1.497 6.711 2.514 1.00 0.00 C ATOM 0 H ALA A 28 1.200 6.639 1.912 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.686 8.577 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.300 6.727 3.250 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.861 7.119 1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.165 5.684 2.362 1.00 0.00 H new ATOM 414 N HIS A 29 0.741 8.010 5.119 1.00 0.00 N ATOM 415 CA HIS A 29 1.323 7.815 6.458 1.00 0.00 C ATOM 416 C HIS A 29 0.664 6.688 7.263 1.00 0.00 C ATOM 417 O HIS A 29 -0.073 6.920 8.225 1.00 0.00 O ATOM 418 CB HIS A 29 1.242 9.139 7.231 1.00 0.00 C ATOM 419 CG HIS A 29 1.930 9.123 8.561 1.00 0.00 C ATOM 420 ND1 HIS A 29 3.289 8.938 8.708 1.00 0.00 N ATOM 421 CD2 HIS A 29 1.438 9.285 9.812 1.00 0.00 C ATOM 422 CE1 HIS A 29 3.602 8.986 9.992 1.00 0.00 C ATOM 423 NE2 HIS A 29 2.495 9.197 10.684 1.00 0.00 N ATOM 0 H HIS A 29 0.825 8.974 4.796 1.00 0.00 H new ATOM 0 HA HIS A 29 2.359 7.508 6.317 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.678 9.929 6.620 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.193 9.394 7.381 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.404 9.453 10.076 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.593 8.872 10.405 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.436 9.281 11.699 1.00 0.00 H new ATOM 432 N LEU A 30 0.968 5.475 6.852 1.00 0.00 N ATOM 433 CA LEU A 30 0.464 4.260 7.496 1.00 0.00 C ATOM 434 C LEU A 30 1.620 3.392 7.999 1.00 0.00 C ATOM 435 O LEU A 30 2.785 3.794 7.934 1.00 0.00 O ATOM 436 CB LEU A 30 -0.425 3.463 6.530 1.00 0.00 C ATOM 437 CG LEU A 30 -1.925 3.784 6.575 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.193 5.266 6.376 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.659 2.970 5.522 1.00 0.00 C ATOM 0 H LEU A 30 1.577 5.293 6.054 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.139 4.557 8.354 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.068 3.634 5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.295 2.401 6.740 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.294 3.516 7.565 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.267 5.450 6.415 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.699 5.834 7.164 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.806 5.579 5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.723 3.202 5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.268 3.216 4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.513 1.907 5.716 1.00 0.00 H new ATOM 451 N ILE A 31 1.292 2.209 8.512 1.00 0.00 N ATOM 452 CA ILE A 31 2.296 1.299 9.038 1.00 0.00 C ATOM 453 C ILE A 31 2.910 0.407 7.950 1.00 0.00 C ATOM 454 O ILE A 31 4.141 0.345 7.827 1.00 0.00 O ATOM 455 CB ILE A 31 1.732 0.449 10.200 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.514 -0.354 9.769 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.381 1.338 11.381 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.098 -1.158 10.897 1.00 0.00 C ATOM 0 H ILE A 31 0.335 1.861 8.573 1.00 0.00 H new ATOM 0 HA ILE A 31 3.102 1.919 9.430 1.00 0.00 H new ATOM 0 HB ILE A 31 2.507 -0.256 10.499 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.237 0.325 9.366 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.799 -1.030 8.962 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.985 0.726 12.192 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.275 1.859 11.723 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.630 2.067 11.077 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.962 -1.708 10.525 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.640 -1.861 11.285 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.412 -0.485 11.695 1.00 0.00 H new ATOM 470 N SER A 32 2.076 -0.275 7.157 1.00 0.00 N ATOM 471 CA SER A 32 2.596 -1.152 6.097 1.00 0.00 C ATOM 472 C SER A 32 1.615 -1.338 4.926 1.00 0.00 C ATOM 473 O SER A 32 0.416 -1.057 5.043 1.00 0.00 O ATOM 474 CB SER A 32 2.954 -2.520 6.686 1.00 0.00 C ATOM 475 OG SER A 32 3.943 -2.400 7.696 1.00 0.00 O ATOM 0 H SER A 32 1.059 -0.240 7.224 1.00 0.00 H new ATOM 0 HA SER A 32 3.483 -0.663 5.694 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.060 -2.985 7.102 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.316 -3.176 5.895 1.00 0.00 H new ATOM 0 HG SER A 32 4.152 -3.287 8.056 1.00 0.00 H new ATOM 481 N GLY A 33 2.150 -1.835 3.803 1.00 0.00 N ATOM 482 CA GLY A 33 1.345 -2.087 2.608 1.00 0.00 C ATOM 483 C GLY A 33 1.848 -3.299 1.830 1.00 0.00 C ATOM 484 O GLY A 33 3.042 -3.598 1.856 1.00 0.00 O ATOM 0 H GLY A 33 3.137 -2.069 3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.306 -2.246 2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.366 -1.208 1.964 1.00 0.00 H new ATOM 488 N THR A 34 0.943 -4.001 1.144 1.00 0.00 N ATOM 489 CA THR A 34 1.326 -5.196 0.373 1.00 0.00 C ATOM 490 C THR A 34 0.904 -5.111 -1.095 1.00 0.00 C ATOM 491 O THR A 34 -0.069 -4.437 -1.440 1.00 0.00 O ATOM 492 CB THR A 34 0.719 -6.450 1.008 1.00 0.00 C ATOM 493 OG1 THR A 34 1.237 -6.649 2.307 1.00 0.00 O ATOM 494 CG2 THR A 34 0.977 -7.719 0.224 1.00 0.00 C ATOM 0 H THR A 34 -0.050 -3.770 1.103 1.00 0.00 H new ATOM 0 HA THR A 34 2.414 -5.252 0.398 1.00 0.00 H new ATOM 0 HB THR A 34 -0.355 -6.266 1.023 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.837 -7.453 2.699 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.516 -8.563 0.737 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.550 -7.623 -0.774 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.051 -7.885 0.144 1.00 0.00 H new ATOM 502 N CYS A 35 1.638 -5.831 -1.952 1.00 0.00 N ATOM 503 CA CYS A 35 1.337 -5.869 -3.383 1.00 0.00 C ATOM 504 C CYS A 35 0.054 -6.636 -3.659 1.00 0.00 C ATOM 505 O CYS A 35 -0.062 -7.812 -3.314 1.00 0.00 O ATOM 506 CB CYS A 35 2.468 -6.530 -4.181 1.00 0.00 C ATOM 507 SG CYS A 35 3.993 -5.550 -4.304 1.00 0.00 S ATOM 0 H CYS A 35 2.443 -6.394 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 35 1.224 -4.832 -3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.706 -7.489 -3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.107 -6.741 -5.188 1.00 0.00 H new ATOM 512 N HIS A 36 -0.886 -5.974 -4.310 1.00 0.00 N ATOM 513 CA HIS A 36 -2.151 -6.594 -4.678 1.00 0.00 C ATOM 514 C HIS A 36 -2.275 -6.629 -6.203 1.00 0.00 C ATOM 515 O HIS A 36 -1.262 -6.691 -6.900 1.00 0.00 O ATOM 516 CB HIS A 36 -3.309 -5.844 -4.008 1.00 0.00 C ATOM 517 CG HIS A 36 -3.365 -6.067 -2.530 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.051 -5.254 -1.501 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.751 -7.262 -1.967 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.257 -5.960 -0.338 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.676 -7.172 -0.652 1.00 0.00 N flip ATOM 0 H HIS A 36 -0.798 -4.999 -4.598 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.189 -7.624 -4.324 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.208 -4.777 -4.206 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.250 -6.164 -4.455 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.066 -8.137 -2.516 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.102 -5.586 0.663 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.903 -7.914 0.010 1.00 0.00 H new ATOM 530 N ASN A 37 -3.499 -6.602 -6.719 1.00 0.00 N ATOM 531 CA ASN A 37 -3.733 -6.642 -8.165 1.00 0.00 C ATOM 532 C ASN A 37 -3.071 -5.458 -8.884 1.00 0.00 C ATOM 533 O ASN A 37 -3.741 -4.504 -9.287 1.00 0.00 O ATOM 534 CB ASN A 37 -5.235 -6.665 -8.460 1.00 0.00 C ATOM 535 CG ASN A 37 -5.929 -7.859 -7.837 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.573 -9.001 -8.100 1.00 0.00 O ATOM 537 ND2 ASN A 37 -6.933 -7.601 -7.014 1.00 0.00 N ATOM 0 H ASN A 37 -4.350 -6.552 -6.158 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.278 -7.556 -8.545 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.690 -5.748 -8.086 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.390 -6.680 -9.539 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.441 -8.368 -6.573 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.199 -6.635 -6.821 1.00 0.00 H new ATOM 544 N TRP A 38 -1.746 -5.532 -9.026 1.00 0.00 N ATOM 545 CA TRP A 38 -0.961 -4.484 -9.684 1.00 0.00 C ATOM 546 C TRP A 38 -1.156 -3.127 -9.000 1.00 0.00 C ATOM 547 O TRP A 38 -1.099 -2.083 -9.649 1.00 0.00 O ATOM 548 CB TRP A 38 -1.333 -4.372 -11.174 1.00 0.00 C ATOM 549 CG TRP A 38 -0.797 -5.471 -12.053 1.00 0.00 C ATOM 550 CD1 TRP A 38 -0.073 -5.297 -13.199 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.950 -6.893 -11.894 1.00 0.00 C ATOM 552 NE1 TRP A 38 0.248 -6.512 -13.750 1.00 0.00 N ATOM 553 CE2 TRP A 38 -0.279 -7.506 -12.973 1.00 0.00 C ATOM 554 CE3 TRP A 38 -1.579 -7.712 -10.950 1.00 0.00 C ATOM 555 CZ2 TRP A 38 -0.220 -8.886 -13.127 1.00 0.00 C ATOM 556 CZ3 TRP A 38 -1.519 -9.082 -11.107 1.00 0.00 C ATOM 557 CH2 TRP A 38 -0.845 -9.658 -12.188 1.00 0.00 C ATOM 0 H TRP A 38 -1.188 -6.317 -8.690 1.00 0.00 H new ATOM 0 HA TRP A 38 0.088 -4.766 -9.600 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.419 -4.357 -11.261 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.970 -3.416 -11.552 1.00 0.00 H new ATOM 0 HD1 TRP A 38 0.207 -4.339 -13.612 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.792 -6.651 -14.602 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.104 -7.279 -10.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 0.302 -9.333 -13.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.001 -9.720 -10.382 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -0.818 -10.733 -12.283 1.00 0.00 H new ATOM 568 N LYS A 39 -1.402 -3.143 -7.688 1.00 0.00 N ATOM 569 CA LYS A 39 -1.625 -1.906 -6.943 1.00 0.00 C ATOM 570 C LYS A 39 -1.035 -1.971 -5.526 1.00 0.00 C ATOM 571 O LYS A 39 -0.462 -2.987 -5.122 1.00 0.00 O ATOM 572 CB LYS A 39 -3.126 -1.616 -6.867 1.00 0.00 C ATOM 573 CG LYS A 39 -3.801 -1.420 -8.216 1.00 0.00 C ATOM 574 CD LYS A 39 -5.309 -1.256 -8.048 1.00 0.00 C ATOM 575 CE LYS A 39 -6.020 -1.049 -9.376 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.643 0.245 -10.015 1.00 0.00 N ATOM 0 H LYS A 39 -1.451 -3.992 -7.125 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.115 -1.102 -7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.616 -2.439 -6.346 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.280 -0.721 -6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.388 -0.541 -8.710 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.593 -2.275 -8.860 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.715 -2.139 -7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.509 -0.406 -7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.777 -1.871 -10.050 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.098 -1.075 -9.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.235 0.403 -10.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.788 1.021 -9.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.643 0.214 -10.297 1.00 0.00 H new ATOM 590 N CYS A 40 -1.190 -0.876 -4.771 1.00 0.00 N ATOM 591 CA CYS A 40 -0.685 -0.797 -3.406 1.00 0.00 C ATOM 592 C CYS A 40 -1.779 -0.490 -2.400 1.00 0.00 C ATOM 593 O CYS A 40 -2.307 0.623 -2.360 1.00 0.00 O ATOM 594 CB CYS A 40 0.403 0.265 -3.290 1.00 0.00 C ATOM 595 SG CYS A 40 2.038 -0.295 -3.844 1.00 0.00 S ATOM 0 H CYS A 40 -1.665 -0.031 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.273 -1.780 -3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.110 1.137 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.473 0.588 -2.251 1.00 0.00 H new ATOM 600 N PHE A 41 -2.077 -1.466 -1.556 1.00 0.00 N ATOM 601 CA PHE A 41 -3.073 -1.291 -0.512 1.00 0.00 C ATOM 602 C PHE A 41 -2.360 -1.214 0.828 1.00 0.00 C ATOM 603 O PHE A 41 -1.538 -2.074 1.153 1.00 0.00 O ATOM 604 CB PHE A 41 -4.093 -2.436 -0.506 1.00 0.00 C ATOM 605 CG PHE A 41 -4.876 -2.573 -1.787 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.231 -2.705 -3.009 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.261 -2.583 -1.766 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.954 -2.837 -4.178 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.987 -2.714 -2.935 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.333 -2.844 -4.142 1.00 0.00 C ATOM 0 H PHE A 41 -1.642 -2.388 -1.574 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.625 -0.370 -0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.570 -3.372 -0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.790 -2.283 0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.152 -2.704 -3.046 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.780 -2.487 -0.824 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.439 -2.935 -5.122 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.067 -2.715 -2.903 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.898 -2.951 -5.056 1.00 0.00 H new ATOM 620 N CYS A 42 -2.642 -0.164 1.581 1.00 0.00 N ATOM 621 CA CYS A 42 -1.994 0.049 2.858 1.00 0.00 C ATOM 622 C CYS A 42 -2.959 -0.260 4.000 1.00 0.00 C ATOM 623 O CYS A 42 -4.178 -0.138 3.849 1.00 0.00 O ATOM 624 CB CYS A 42 -1.524 1.501 2.936 1.00 0.00 C ATOM 625 SG CYS A 42 -0.572 2.065 1.481 1.00 0.00 S ATOM 0 H CYS A 42 -3.319 0.555 1.326 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.137 -0.618 2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.394 2.146 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.909 1.624 3.827 1.00 0.00 H new ATOM 630 N THR A 43 -2.409 -0.668 5.138 1.00 0.00 N ATOM 631 CA THR A 43 -3.228 -1.017 6.295 1.00 0.00 C ATOM 632 C THR A 43 -3.160 0.071 7.355 1.00 0.00 C ATOM 633 O THR A 43 -2.080 0.552 7.714 1.00 0.00 O ATOM 634 CB THR A 43 -2.783 -2.362 6.885 1.00 0.00 C ATOM 635 OG1 THR A 43 -3.570 -2.701 8.014 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.334 -2.386 7.323 1.00 0.00 C ATOM 0 H THR A 43 -1.404 -0.765 5.285 1.00 0.00 H new ATOM 0 HA THR A 43 -4.262 -1.107 5.961 1.00 0.00 H new ATOM 0 HB THR A 43 -2.912 -3.080 6.075 1.00 0.00 H new ATOM 0 HG1 THR A 43 -3.272 -3.562 8.374 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.093 -3.368 7.729 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.692 -2.180 6.467 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.173 -1.627 8.089 1.00 0.00 H new ATOM 644 N GLN A 44 -4.336 0.467 7.830 1.00 0.00 N ATOM 645 CA GLN A 44 -4.457 1.513 8.833 1.00 0.00 C ATOM 646 C GLN A 44 -5.283 1.041 10.028 1.00 0.00 C ATOM 647 O GLN A 44 -6.284 0.331 9.870 1.00 0.00 O ATOM 648 CB GLN A 44 -5.092 2.758 8.204 1.00 0.00 C ATOM 649 CG GLN A 44 -5.387 3.876 9.199 1.00 0.00 C ATOM 650 CD GLN A 44 -5.978 5.126 8.560 1.00 0.00 C ATOM 651 OE1 GLN A 44 -6.143 5.131 7.241 1.00 0.00 O flip ATOM 652 NE2 GLN A 44 -6.283 6.091 9.251 1.00 0.00 N flip ATOM 0 H GLN A 44 -5.228 0.072 7.531 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.460 1.760 9.197 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.426 3.141 7.430 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.021 2.470 7.712 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.078 3.504 9.955 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.465 4.144 9.715 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.145 6.059 10.261 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.675 6.926 8.816 1.00 0.00 H new ATOM 661 N ASN A 45 -4.855 1.446 11.221 1.00 0.00 N ATOM 662 CA ASN A 45 -5.542 1.082 12.454 1.00 0.00 C ATOM 663 C ASN A 45 -6.946 1.694 12.482 1.00 0.00 C ATOM 664 O ASN A 45 -7.102 2.910 12.361 1.00 0.00 O ATOM 665 CB ASN A 45 -4.723 1.562 13.656 1.00 0.00 C ATOM 666 CG ASN A 45 -3.306 1.018 13.641 1.00 0.00 C ATOM 667 OD1 ASN A 45 -2.545 1.272 12.709 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.939 0.263 14.665 1.00 0.00 N ATOM 0 H ASN A 45 -4.030 2.030 11.359 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.643 -0.002 12.502 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.692 2.652 13.660 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.218 1.254 14.577 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.998 -0.129 14.698 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.597 0.073 15.421 1.00 0.00 H new ATOM 675 N CYS A 46 -7.965 0.846 12.622 1.00 0.00 N ATOM 676 CA CYS A 46 -9.354 1.312 12.646 1.00 0.00 C ATOM 677 C CYS A 46 -10.231 0.425 13.532 1.00 0.00 C ATOM 678 O CYS A 46 -9.868 -0.754 13.746 1.00 0.00 O ATOM 679 CB CYS A 46 -9.920 1.344 11.224 1.00 0.00 C ATOM 680 SG CYS A 46 -9.938 -0.283 10.401 1.00 0.00 S ATOM 681 OXT CYS A 46 -11.280 0.918 13.996 1.00 0.00 O ATOM 0 H CYS A 46 -7.857 -0.163 12.720 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.360 2.318 13.066 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.937 1.735 11.257 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.331 2.037 10.624 1.00 0.00 H new TER 686 CYS A 46