USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 327 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 34 HIS : no HD1:sc= -1.83 K(o=-4.1,f=-2.8) USER MOD Set 1.2: A 35 ASN : amide:sc= -2.24! K(o=-4.1!,f=-2.8) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.324 (180deg=0) USER MOD Single : A 3 SER OG : rot -140:sc= -0.0172 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.108 USER MOD Single : A 16 ASN : amide:sc= -1.38 K(o=-1.4,f=-5.5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.632 USER MOD Single : A 19 SER OG : rot -149:sc= 0.168 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0535 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0069 USER MOD Single : A 31 SER OG : rot 180:sc= 0.219 USER MOD Single : A 37 LYS NZ :NH3+ 141:sc= -2.35! (180deg=-4.26!) USER MOD Single : A 39 HIS : no HE2:sc= -2.1! C(o=-2.1!,f=-6.1!) USER MOD Single : A 42 THR OG1 : rot -17:sc= 0.579 USER MOD Single : A 48 LYS NZ :NH3+ -137:sc= -0.853! (180deg=-2.84!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.265 1.527 8.129 1.00 0.00 N ATOM 2 CA GLY A 1 -0.779 1.577 7.963 1.00 0.00 C ATOM 3 C GLY A 1 -0.475 2.979 7.461 1.00 0.00 C ATOM 4 O GLY A 1 -1.391 3.775 7.400 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.501 1.507 9.142 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.692 2.368 7.691 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.637 0.671 7.670 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.272 1.379 8.907 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.437 0.823 7.254 1.00 0.00 H new ATOM 10 N VAL A 2 0.753 3.260 7.128 1.00 0.00 N ATOM 11 CA VAL A 2 1.086 4.625 6.621 1.00 0.00 C ATOM 12 C VAL A 2 0.871 4.459 5.113 1.00 0.00 C ATOM 13 O VAL A 2 0.913 3.355 4.592 1.00 0.00 O ATOM 14 CB VAL A 2 2.571 4.965 6.953 1.00 0.00 C ATOM 15 CG1 VAL A 2 2.998 6.320 6.331 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.770 5.065 8.489 1.00 0.00 C ATOM 0 H VAL A 2 1.538 2.611 7.183 1.00 0.00 H new ATOM 0 HA VAL A 2 0.495 5.432 7.054 1.00 0.00 H new ATOM 0 HB VAL A 2 3.181 4.164 6.535 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.039 6.524 6.583 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.890 6.273 5.247 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.366 7.116 6.725 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.811 5.303 8.706 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.128 5.850 8.889 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.511 4.113 8.952 1.00 0.00 H new ATOM 26 N SER A 3 0.633 5.544 4.445 1.00 0.00 N ATOM 27 CA SER A 3 0.419 5.428 2.983 1.00 0.00 C ATOM 28 C SER A 3 1.758 5.079 2.332 1.00 0.00 C ATOM 29 O SER A 3 2.798 5.169 2.959 1.00 0.00 O ATOM 30 CB SER A 3 -0.091 6.732 2.449 1.00 0.00 C ATOM 31 OG SER A 3 -1.202 6.988 3.301 1.00 0.00 O ATOM 0 H SER A 3 0.578 6.485 4.834 1.00 0.00 H new ATOM 0 HA SER A 3 -0.314 4.652 2.763 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.660 7.520 2.511 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.388 6.656 1.403 1.00 0.00 H new ATOM 0 HG SER A 3 -1.940 7.358 2.774 1.00 0.00 H new ATOM 37 N CYS A 4 1.691 4.699 1.086 1.00 0.00 N ATOM 38 CA CYS A 4 2.921 4.320 0.325 1.00 0.00 C ATOM 39 C CYS A 4 2.641 4.402 -1.183 1.00 0.00 C ATOM 40 O CYS A 4 1.745 3.745 -1.675 1.00 0.00 O ATOM 41 CB CYS A 4 3.345 2.869 0.678 1.00 0.00 C ATOM 42 SG CYS A 4 4.891 2.279 -0.062 1.00 0.00 S ATOM 0 H CYS A 4 0.824 4.633 0.553 1.00 0.00 H new ATOM 0 HA CYS A 4 3.723 5.008 0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.434 2.793 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.543 2.196 0.376 1.00 0.00 H new ATOM 47 N LEU A 5 3.402 5.218 -1.867 1.00 0.00 N ATOM 48 CA LEU A 5 3.229 5.369 -3.336 1.00 0.00 C ATOM 49 C LEU A 5 3.434 4.026 -4.049 1.00 0.00 C ATOM 50 O LEU A 5 3.966 3.086 -3.492 1.00 0.00 O ATOM 51 CB LEU A 5 4.248 6.424 -3.848 1.00 0.00 C ATOM 52 CG LEU A 5 3.596 7.835 -3.913 1.00 0.00 C ATOM 53 CD1 LEU A 5 4.650 8.884 -4.328 1.00 0.00 C ATOM 54 CD2 LEU A 5 2.510 7.799 -5.010 1.00 0.00 C ATOM 0 H LEU A 5 4.143 5.791 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 5 2.214 5.703 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.115 6.449 -3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.608 6.139 -4.837 1.00 0.00 H new ATOM 0 HG LEU A 5 3.182 8.096 -2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.185 9.869 -4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.459 8.896 -3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.051 8.629 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.032 8.776 -5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.968 7.548 -5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.762 7.047 -4.757 1.00 0.00 H new ATOM 66 N CYS A 6 2.995 4.011 -5.275 1.00 0.00 N ATOM 67 CA CYS A 6 3.082 2.802 -6.161 1.00 0.00 C ATOM 68 C CYS A 6 4.224 2.828 -7.181 1.00 0.00 C ATOM 69 O CYS A 6 4.719 3.878 -7.542 1.00 0.00 O ATOM 70 CB CYS A 6 1.757 2.712 -6.860 1.00 0.00 C ATOM 71 SG CYS A 6 0.357 2.843 -5.730 1.00 0.00 S ATOM 0 H CYS A 6 2.561 4.818 -5.723 1.00 0.00 H new ATOM 0 HA CYS A 6 3.305 1.932 -5.543 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.691 3.504 -7.606 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.698 1.764 -7.395 1.00 0.00 H new ATOM 76 N ASP A 7 4.617 1.677 -7.663 1.00 0.00 N ATOM 77 CA ASP A 7 5.735 1.605 -8.669 1.00 0.00 C ATOM 78 C ASP A 7 5.387 2.073 -10.102 1.00 0.00 C ATOM 79 O ASP A 7 5.909 1.629 -11.105 1.00 0.00 O ATOM 80 CB ASP A 7 6.231 0.165 -8.691 1.00 0.00 C ATOM 81 CG ASP A 7 7.275 -0.031 -7.591 1.00 0.00 C ATOM 82 OD1 ASP A 7 8.263 0.674 -7.642 1.00 0.00 O ATOM 83 OD2 ASP A 7 7.105 -0.850 -6.709 1.00 0.00 O ATOM 0 H ASP A 7 4.214 0.776 -7.406 1.00 0.00 H new ATOM 0 HA ASP A 7 6.498 2.313 -8.345 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.397 -0.521 -8.542 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.664 -0.067 -9.664 1.00 0.00 H new ATOM 88 N SER A 8 4.474 2.987 -10.101 1.00 0.00 N ATOM 89 CA SER A 8 3.931 3.646 -11.332 1.00 0.00 C ATOM 90 C SER A 8 3.989 5.181 -11.106 1.00 0.00 C ATOM 91 O SER A 8 3.822 5.944 -12.040 1.00 0.00 O ATOM 92 CB SER A 8 2.465 3.178 -11.560 1.00 0.00 C ATOM 93 OG SER A 8 2.222 3.338 -12.958 1.00 0.00 O ATOM 0 H SER A 8 4.047 3.334 -9.242 1.00 0.00 H new ATOM 0 HA SER A 8 4.514 3.380 -12.214 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.334 2.140 -11.256 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.768 3.773 -10.971 1.00 0.00 H new ATOM 0 HG SER A 8 1.307 3.056 -13.165 1.00 0.00 H new ATOM 99 N ASP A 9 4.229 5.589 -9.879 1.00 0.00 N ATOM 100 CA ASP A 9 4.312 7.047 -9.540 1.00 0.00 C ATOM 101 C ASP A 9 5.725 7.609 -9.456 1.00 0.00 C ATOM 102 O ASP A 9 6.706 6.925 -9.670 1.00 0.00 O ATOM 103 CB ASP A 9 3.609 7.320 -8.189 1.00 0.00 C ATOM 104 CG ASP A 9 2.230 7.920 -8.426 1.00 0.00 C ATOM 105 OD1 ASP A 9 2.274 9.088 -8.779 1.00 0.00 O ATOM 106 OD2 ASP A 9 1.247 7.226 -8.244 1.00 0.00 O ATOM 0 H ASP A 9 4.373 4.962 -9.087 1.00 0.00 H new ATOM 0 HA ASP A 9 3.818 7.552 -10.370 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.518 6.392 -7.624 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.212 8.001 -7.588 1.00 0.00 H new ATOM 111 N GLY A 10 5.745 8.872 -9.129 1.00 0.00 N ATOM 112 CA GLY A 10 7.027 9.634 -8.997 1.00 0.00 C ATOM 113 C GLY A 10 7.531 9.746 -7.548 1.00 0.00 C ATOM 114 O GLY A 10 6.953 9.179 -6.642 1.00 0.00 O ATOM 0 H GLY A 10 4.908 9.424 -8.943 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.792 9.148 -9.602 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.888 10.636 -9.403 1.00 0.00 H new ATOM 118 N PRO A 11 8.612 10.478 -7.370 1.00 0.00 N ATOM 119 CA PRO A 11 9.240 10.705 -6.035 1.00 0.00 C ATOM 120 C PRO A 11 8.475 11.755 -5.205 1.00 0.00 C ATOM 121 O PRO A 11 7.637 12.473 -5.722 1.00 0.00 O ATOM 122 CB PRO A 11 10.660 11.121 -6.384 1.00 0.00 C ATOM 123 CG PRO A 11 10.424 11.978 -7.662 1.00 0.00 C ATOM 124 CD PRO A 11 9.368 11.175 -8.453 1.00 0.00 C ATOM 0 HA PRO A 11 9.221 9.825 -5.393 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.128 11.696 -5.585 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.303 10.263 -6.578 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.064 12.976 -7.414 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.343 12.104 -8.235 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.723 11.825 -9.044 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.829 10.470 -9.144 1.00 0.00 H new ATOM 132 N SER A 12 8.777 11.839 -3.937 1.00 0.00 N ATOM 133 CA SER A 12 8.076 12.834 -3.085 1.00 0.00 C ATOM 134 C SER A 12 8.834 14.158 -3.067 1.00 0.00 C ATOM 135 O SER A 12 9.742 14.400 -2.297 1.00 0.00 O ATOM 136 CB SER A 12 7.946 12.265 -1.683 1.00 0.00 C ATOM 137 OG SER A 12 8.979 11.290 -1.560 1.00 0.00 O ATOM 0 H SER A 12 9.473 11.266 -3.460 1.00 0.00 H new ATOM 0 HA SER A 12 7.084 13.032 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.056 13.047 -0.932 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.964 11.815 -1.533 1.00 0.00 H new ATOM 0 HG SER A 12 8.944 10.888 -0.667 1.00 0.00 H new ATOM 143 N VAL A 13 8.391 14.981 -3.965 1.00 0.00 N ATOM 144 CA VAL A 13 8.986 16.346 -4.133 1.00 0.00 C ATOM 145 C VAL A 13 7.819 17.359 -4.125 1.00 0.00 C ATOM 146 O VAL A 13 7.914 18.469 -4.608 1.00 0.00 O ATOM 147 CB VAL A 13 9.790 16.354 -5.485 1.00 0.00 C ATOM 148 CG1 VAL A 13 10.684 17.620 -5.588 1.00 0.00 C ATOM 149 CG2 VAL A 13 10.708 15.093 -5.573 1.00 0.00 C ATOM 0 H VAL A 13 7.627 14.770 -4.607 1.00 0.00 H new ATOM 0 HA VAL A 13 9.676 16.616 -3.334 1.00 0.00 H new ATOM 0 HB VAL A 13 9.068 16.351 -6.301 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.230 17.604 -6.531 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.058 18.512 -5.546 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.391 17.634 -4.759 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.260 15.109 -6.513 1.00 0.00 H new ATOM 0 HG22 VAL A 13 11.411 15.096 -4.740 1.00 0.00 H new ATOM 0 HG23 VAL A 13 10.095 14.193 -5.528 1.00 0.00 H new ATOM 159 N ARG A 14 6.746 16.889 -3.546 1.00 0.00 N ATOM 160 CA ARG A 14 5.451 17.621 -3.378 1.00 0.00 C ATOM 161 C ARG A 14 4.747 17.609 -4.729 1.00 0.00 C ATOM 162 O ARG A 14 5.346 17.342 -5.751 1.00 0.00 O ATOM 163 CB ARG A 14 5.698 19.086 -2.901 1.00 0.00 C ATOM 164 CG ARG A 14 4.346 19.741 -2.492 1.00 0.00 C ATOM 165 CD ARG A 14 4.609 20.915 -1.536 1.00 0.00 C ATOM 166 NE ARG A 14 5.073 20.313 -0.245 1.00 0.00 N ATOM 167 CZ ARG A 14 5.513 21.075 0.705 1.00 0.00 C ATOM 168 NH1 ARG A 14 4.632 21.696 1.424 1.00 0.00 N ATOM 169 NH2 ARG A 14 6.800 21.162 0.865 1.00 0.00 N ATOM 0 H ARG A 14 6.716 15.949 -3.151 1.00 0.00 H new ATOM 0 HA ARG A 14 4.836 17.137 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.386 19.092 -2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.167 19.664 -3.698 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.818 20.092 -3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.704 19.003 -2.010 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.364 21.587 -1.945 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.704 21.505 -1.387 1.00 0.00 H new ATOM 0 HE ARG A 14 5.042 19.302 -0.114 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.638 21.574 1.231 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.932 22.307 2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.427 20.640 0.253 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.183 21.753 1.603 1.00 0.00 H new ATOM 183 N GLY A 15 3.474 17.894 -4.719 1.00 0.00 N ATOM 184 CA GLY A 15 2.703 17.893 -6.001 1.00 0.00 C ATOM 185 C GLY A 15 2.217 16.451 -6.124 1.00 0.00 C ATOM 186 O GLY A 15 1.058 16.206 -6.391 1.00 0.00 O ATOM 0 H GLY A 15 2.934 18.127 -3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.870 18.596 -5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.329 18.179 -6.846 1.00 0.00 H new ATOM 190 N ASN A 16 3.151 15.555 -5.917 1.00 0.00 N ATOM 191 CA ASN A 16 2.897 14.086 -5.978 1.00 0.00 C ATOM 192 C ASN A 16 1.857 13.743 -4.903 1.00 0.00 C ATOM 193 O ASN A 16 1.580 14.546 -4.036 1.00 0.00 O ATOM 194 CB ASN A 16 4.211 13.336 -5.683 1.00 0.00 C ATOM 195 CG ASN A 16 4.673 13.655 -4.260 1.00 0.00 C ATOM 196 OD1 ASN A 16 5.423 14.577 -3.997 1.00 0.00 O ATOM 197 ND2 ASN A 16 4.251 12.915 -3.285 1.00 0.00 N ATOM 0 H ASN A 16 4.118 15.796 -5.699 1.00 0.00 H new ATOM 0 HA ASN A 16 2.533 13.796 -6.963 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.062 12.262 -5.796 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.978 13.629 -6.400 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.548 13.112 -2.329 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.622 12.135 -3.473 1.00 0.00 H new ATOM 204 N THR A 17 1.309 12.565 -4.954 1.00 0.00 N ATOM 205 CA THR A 17 0.295 12.187 -3.935 1.00 0.00 C ATOM 206 C THR A 17 0.590 10.773 -3.430 1.00 0.00 C ATOM 207 O THR A 17 1.662 10.252 -3.655 1.00 0.00 O ATOM 208 CB THR A 17 -1.114 12.305 -4.599 1.00 0.00 C ATOM 209 OG1 THR A 17 -2.035 12.048 -3.544 1.00 0.00 O ATOM 210 CG2 THR A 17 -1.394 11.185 -5.619 1.00 0.00 C ATOM 0 H THR A 17 1.517 11.851 -5.652 1.00 0.00 H new ATOM 0 HA THR A 17 0.325 12.847 -3.068 1.00 0.00 H new ATOM 0 HB THR A 17 -1.186 13.273 -5.095 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.951 12.107 -3.888 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.388 11.322 -6.046 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.649 11.222 -6.414 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.343 10.217 -5.120 1.00 0.00 H new ATOM 218 N LEU A 18 -0.378 10.233 -2.750 1.00 0.00 N ATOM 219 CA LEU A 18 -0.381 8.889 -2.145 1.00 0.00 C ATOM 220 C LEU A 18 -1.376 7.994 -2.900 1.00 0.00 C ATOM 221 O LEU A 18 -2.562 8.082 -2.655 1.00 0.00 O ATOM 222 CB LEU A 18 -0.804 9.067 -0.693 1.00 0.00 C ATOM 223 CG LEU A 18 0.319 9.645 0.175 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.993 10.912 -0.363 1.00 0.00 C ATOM 225 CD2 LEU A 18 -0.215 9.945 1.598 1.00 0.00 C ATOM 0 H LEU A 18 -1.251 10.732 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 18 0.599 8.415 -2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.671 9.727 -0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.115 8.104 -0.287 1.00 0.00 H new ATOM 0 HG LEU A 18 1.086 8.871 0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.771 11.233 0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.438 10.702 -1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.250 11.703 -0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.589 10.356 2.209 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.029 10.667 1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.581 9.024 2.051 1.00 0.00 H new ATOM 237 N SER A 19 -0.905 7.166 -3.788 1.00 0.00 N ATOM 238 CA SER A 19 -1.834 6.264 -4.548 1.00 0.00 C ATOM 239 C SER A 19 -1.930 4.873 -3.900 1.00 0.00 C ATOM 240 O SER A 19 -2.735 4.062 -4.320 1.00 0.00 O ATOM 241 CB SER A 19 -1.333 6.132 -6.014 1.00 0.00 C ATOM 242 OG SER A 19 0.088 6.134 -5.929 1.00 0.00 O ATOM 0 H SER A 19 0.082 7.069 -4.026 1.00 0.00 H new ATOM 0 HA SER A 19 -2.831 6.705 -4.531 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.698 5.213 -6.473 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.691 6.959 -6.628 1.00 0.00 H new ATOM 0 HG SER A 19 0.464 6.533 -6.742 1.00 0.00 H new ATOM 248 N GLY A 20 -1.118 4.643 -2.896 1.00 0.00 N ATOM 249 CA GLY A 20 -1.092 3.349 -2.173 1.00 0.00 C ATOM 250 C GLY A 20 -0.891 3.522 -0.659 1.00 0.00 C ATOM 251 O GLY A 20 -0.876 4.618 -0.123 1.00 0.00 O ATOM 0 H GLY A 20 -0.452 5.329 -2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.026 2.817 -2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.290 2.729 -2.574 1.00 0.00 H new ATOM 255 N THR A 21 -0.741 2.428 0.029 1.00 0.00 N ATOM 256 CA THR A 21 -0.545 2.380 1.478 1.00 0.00 C ATOM 257 C THR A 21 0.263 1.132 1.726 1.00 0.00 C ATOM 258 O THR A 21 0.253 0.192 0.962 1.00 0.00 O ATOM 259 CB THR A 21 -1.896 2.285 2.182 1.00 0.00 C ATOM 260 OG1 THR A 21 -2.606 3.466 1.835 1.00 0.00 O ATOM 261 CG2 THR A 21 -1.856 2.357 3.720 1.00 0.00 C ATOM 0 H THR A 21 -0.750 1.504 -0.403 1.00 0.00 H new ATOM 0 HA THR A 21 -0.043 3.271 1.857 1.00 0.00 H new ATOM 0 HB THR A 21 -2.316 1.325 1.883 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.488 3.455 2.263 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.869 2.280 4.114 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.252 1.536 4.107 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.418 3.306 4.029 1.00 0.00 H new ATOM 269 N LEU A 22 0.932 1.195 2.815 1.00 0.00 N ATOM 270 CA LEU A 22 1.797 0.081 3.267 1.00 0.00 C ATOM 271 C LEU A 22 1.094 -0.638 4.404 1.00 0.00 C ATOM 272 O LEU A 22 0.464 -0.044 5.263 1.00 0.00 O ATOM 273 CB LEU A 22 3.171 0.671 3.683 1.00 0.00 C ATOM 274 CG LEU A 22 4.006 -0.288 4.584 1.00 0.00 C ATOM 275 CD1 LEU A 22 5.513 -0.105 4.302 1.00 0.00 C ATOM 276 CD2 LEU A 22 3.768 0.118 6.043 1.00 0.00 C ATOM 0 H LEU A 22 0.922 1.999 3.442 1.00 0.00 H new ATOM 0 HA LEU A 22 1.977 -0.649 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.744 0.907 2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.010 1.609 4.214 1.00 0.00 H new ATOM 0 HG LEU A 22 3.712 -1.319 4.387 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.087 -0.780 4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.717 -0.330 3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.800 0.925 4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.340 -0.536 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.087 1.150 6.190 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.707 0.029 6.277 1.00 0.00 H new ATOM 288 N TRP A 23 1.252 -1.926 4.345 1.00 0.00 N ATOM 289 CA TRP A 23 0.662 -2.856 5.327 1.00 0.00 C ATOM 290 C TRP A 23 1.745 -3.507 6.174 1.00 0.00 C ATOM 291 O TRP A 23 2.761 -3.993 5.709 1.00 0.00 O ATOM 292 CB TRP A 23 -0.183 -3.883 4.517 1.00 0.00 C ATOM 293 CG TRP A 23 -1.481 -3.121 4.195 1.00 0.00 C ATOM 294 CD1 TRP A 23 -1.799 -2.444 3.049 1.00 0.00 C ATOM 295 CD2 TRP A 23 -2.485 -2.984 5.078 1.00 0.00 C ATOM 296 NE1 TRP A 23 -2.987 -1.931 3.321 1.00 0.00 N ATOM 297 CE2 TRP A 23 -3.488 -2.195 4.517 1.00 0.00 C ATOM 298 CE3 TRP A 23 -2.620 -3.501 6.374 1.00 0.00 C ATOM 299 CZ2 TRP A 23 -4.628 -1.909 5.258 1.00 0.00 C ATOM 300 CZ3 TRP A 23 -3.768 -3.207 7.105 1.00 0.00 C ATOM 301 CH2 TRP A 23 -4.767 -2.412 6.548 1.00 0.00 C ATOM 0 H TRP A 23 1.795 -2.389 3.616 1.00 0.00 H new ATOM 0 HA TRP A 23 0.018 -2.339 6.038 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.332 -4.197 3.609 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.382 -4.784 5.098 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.220 -2.351 2.142 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.492 -1.360 2.643 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.844 -4.119 6.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.408 -1.295 4.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.884 -3.596 8.106 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.654 -2.185 7.120 1.00 0.00 H new ATOM 312 N LEU A 24 1.430 -3.476 7.439 1.00 0.00 N ATOM 313 CA LEU A 24 2.300 -4.033 8.516 1.00 0.00 C ATOM 314 C LEU A 24 1.953 -5.500 8.735 1.00 0.00 C ATOM 315 O LEU A 24 2.691 -6.251 9.339 1.00 0.00 O ATOM 316 CB LEU A 24 2.048 -3.239 9.817 1.00 0.00 C ATOM 317 CG LEU A 24 1.823 -1.739 9.501 1.00 0.00 C ATOM 318 CD1 LEU A 24 1.491 -0.972 10.790 1.00 0.00 C ATOM 319 CD2 LEU A 24 3.098 -1.148 8.886 1.00 0.00 C ATOM 0 H LEU A 24 0.562 -3.067 7.786 1.00 0.00 H new ATOM 0 HA LEU A 24 3.349 -3.951 8.231 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.177 -3.643 10.334 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.898 -3.352 10.490 1.00 0.00 H new ATOM 0 HG LEU A 24 0.993 -1.648 8.800 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.335 0.081 10.557 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.585 -1.383 11.235 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.317 -1.069 11.494 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.939 -0.093 8.664 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.923 -1.250 9.591 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.339 -1.680 7.966 1.00 0.00 H new ATOM 331 N TYR A 25 0.805 -5.822 8.218 1.00 0.00 N ATOM 332 CA TYR A 25 0.294 -7.215 8.324 1.00 0.00 C ATOM 333 C TYR A 25 1.305 -8.129 7.619 1.00 0.00 C ATOM 334 O TYR A 25 1.865 -7.744 6.611 1.00 0.00 O ATOM 335 CB TYR A 25 -1.080 -7.322 7.629 1.00 0.00 C ATOM 336 CG TYR A 25 -2.262 -6.752 8.455 1.00 0.00 C ATOM 337 CD1 TYR A 25 -2.140 -6.217 9.733 1.00 0.00 C ATOM 338 CD2 TYR A 25 -3.522 -6.809 7.891 1.00 0.00 C ATOM 339 CE1 TYR A 25 -3.257 -5.763 10.415 1.00 0.00 C ATOM 340 CE2 TYR A 25 -4.633 -6.355 8.572 1.00 0.00 C ATOM 341 CZ TYR A 25 -4.510 -5.829 9.840 1.00 0.00 C ATOM 342 OH TYR A 25 -5.618 -5.383 10.531 1.00 0.00 O ATOM 0 H TYR A 25 0.192 -5.175 7.722 1.00 0.00 H new ATOM 0 HA TYR A 25 0.175 -7.504 9.368 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.033 -6.797 6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.280 -8.370 7.406 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.167 -6.155 10.197 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.640 -7.217 6.898 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.146 -5.353 11.408 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.606 -6.412 8.108 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.418 -5.502 9.978 1.00 0.00 H new ATOM 352 N PRO A 26 1.515 -9.310 8.146 1.00 0.00 N ATOM 353 CA PRO A 26 2.681 -10.147 7.758 1.00 0.00 C ATOM 354 C PRO A 26 2.625 -10.642 6.318 1.00 0.00 C ATOM 355 O PRO A 26 3.588 -11.172 5.799 1.00 0.00 O ATOM 356 CB PRO A 26 2.675 -11.270 8.802 1.00 0.00 C ATOM 357 CG PRO A 26 1.164 -11.434 9.122 1.00 0.00 C ATOM 358 CD PRO A 26 0.654 -9.978 9.169 1.00 0.00 C ATOM 0 HA PRO A 26 3.616 -9.587 7.762 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.107 -12.190 8.409 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.249 -11.001 9.689 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.651 -12.016 8.356 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.007 -11.947 10.071 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.405 -9.909 8.918 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.777 -9.535 10.157 1.00 0.00 H new ATOM 366 N SER A 27 1.489 -10.431 5.729 1.00 0.00 N ATOM 367 CA SER A 27 1.268 -10.858 4.314 1.00 0.00 C ATOM 368 C SER A 27 0.997 -9.630 3.453 1.00 0.00 C ATOM 369 O SER A 27 0.567 -9.704 2.318 1.00 0.00 O ATOM 370 CB SER A 27 0.085 -11.812 4.275 1.00 0.00 C ATOM 371 OG SER A 27 -0.947 -11.100 4.952 1.00 0.00 O ATOM 0 H SER A 27 0.689 -9.975 6.168 1.00 0.00 H new ATOM 0 HA SER A 27 2.151 -11.365 3.925 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.201 -12.054 3.251 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.314 -12.754 4.773 1.00 0.00 H new ATOM 0 HG SER A 27 -1.761 -11.646 4.974 1.00 0.00 H new ATOM 377 N GLY A 28 1.257 -8.503 4.044 1.00 0.00 N ATOM 378 CA GLY A 28 1.057 -7.225 3.347 1.00 0.00 C ATOM 379 C GLY A 28 -0.363 -6.853 3.039 1.00 0.00 C ATOM 380 O GLY A 28 -1.197 -6.648 3.902 1.00 0.00 O ATOM 0 H GLY A 28 1.606 -8.420 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.495 -6.432 3.953 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.614 -7.255 2.411 1.00 0.00 H new ATOM 384 N CYS A 29 -0.552 -6.775 1.759 1.00 0.00 N ATOM 385 CA CYS A 29 -1.848 -6.417 1.180 1.00 0.00 C ATOM 386 C CYS A 29 -3.006 -7.274 1.742 1.00 0.00 C ATOM 387 O CYS A 29 -3.065 -8.466 1.504 1.00 0.00 O ATOM 388 CB CYS A 29 -1.779 -6.559 -0.347 1.00 0.00 C ATOM 389 SG CYS A 29 -2.953 -5.440 -1.141 1.00 0.00 S ATOM 0 H CYS A 29 0.177 -6.954 1.069 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.058 -5.383 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.769 -6.341 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.998 -7.588 -0.633 1.00 0.00 H new ATOM 394 N PRO A 30 -3.895 -6.648 2.477 1.00 0.00 N ATOM 395 CA PRO A 30 -5.022 -7.329 3.129 1.00 0.00 C ATOM 396 C PRO A 30 -6.161 -7.560 2.142 1.00 0.00 C ATOM 397 O PRO A 30 -6.529 -6.745 1.321 1.00 0.00 O ATOM 398 CB PRO A 30 -5.379 -6.419 4.293 1.00 0.00 C ATOM 399 CG PRO A 30 -5.032 -5.007 3.780 1.00 0.00 C ATOM 400 CD PRO A 30 -3.897 -5.202 2.765 1.00 0.00 C ATOM 0 HA PRO A 30 -4.786 -8.331 3.487 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.434 -6.501 4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.808 -6.671 5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.897 -4.536 3.314 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.718 -4.359 4.598 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.070 -4.619 1.861 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -2.940 -4.879 3.174 1.00 0.00 H new ATOM 408 N SER A 31 -6.680 -8.723 2.279 1.00 0.00 N ATOM 409 CA SER A 31 -7.802 -9.226 1.457 1.00 0.00 C ATOM 410 C SER A 31 -8.918 -8.193 1.333 1.00 0.00 C ATOM 411 O SER A 31 -9.760 -8.014 2.193 1.00 0.00 O ATOM 412 CB SER A 31 -8.283 -10.517 2.134 1.00 0.00 C ATOM 413 OG SER A 31 -7.072 -11.095 2.627 1.00 0.00 O ATOM 0 H SER A 31 -6.354 -9.396 2.973 1.00 0.00 H new ATOM 0 HA SER A 31 -7.482 -9.423 0.434 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.988 -10.311 2.939 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.787 -11.178 1.429 1.00 0.00 H new ATOM 0 HG SER A 31 -7.274 -11.937 3.085 1.00 0.00 H new ATOM 419 N GLY A 32 -8.842 -7.562 0.202 1.00 0.00 N ATOM 420 CA GLY A 32 -9.774 -6.491 -0.212 1.00 0.00 C ATOM 421 C GLY A 32 -8.900 -5.428 -0.885 1.00 0.00 C ATOM 422 O GLY A 32 -9.408 -4.427 -1.346 1.00 0.00 O ATOM 0 H GLY A 32 -8.123 -7.762 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.529 -6.872 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.304 -6.078 0.646 1.00 0.00 H new ATOM 426 N TRP A 33 -7.604 -5.674 -0.912 1.00 0.00 N ATOM 427 CA TRP A 33 -6.648 -4.730 -1.536 1.00 0.00 C ATOM 428 C TRP A 33 -6.133 -5.399 -2.824 1.00 0.00 C ATOM 429 O TRP A 33 -6.815 -6.229 -3.396 1.00 0.00 O ATOM 430 CB TRP A 33 -5.537 -4.466 -0.472 1.00 0.00 C ATOM 431 CG TRP A 33 -6.063 -3.522 0.614 1.00 0.00 C ATOM 432 CD1 TRP A 33 -7.102 -3.749 1.454 1.00 0.00 C ATOM 433 CD2 TRP A 33 -5.567 -2.298 0.854 1.00 0.00 C ATOM 434 NE1 TRP A 33 -7.160 -2.622 2.149 1.00 0.00 N ATOM 435 CE2 TRP A 33 -6.279 -1.677 1.865 1.00 0.00 C ATOM 436 CE3 TRP A 33 -4.508 -1.652 0.233 1.00 0.00 C ATOM 437 CZ2 TRP A 33 -5.929 -0.382 2.256 1.00 0.00 C ATOM 438 CZ3 TRP A 33 -4.161 -0.372 0.616 1.00 0.00 C ATOM 439 CH2 TRP A 33 -4.864 0.269 1.624 1.00 0.00 C ATOM 0 H TRP A 33 -7.174 -6.510 -0.516 1.00 0.00 H new ATOM 0 HA TRP A 33 -7.075 -3.768 -1.820 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -5.220 -5.408 -0.024 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -4.660 -4.030 -0.951 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -7.726 -4.627 1.536 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.860 -2.488 2.878 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -3.955 -2.150 -0.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.478 0.114 3.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -3.339 0.132 0.129 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -4.590 1.270 1.921 1.00 0.00 H new ATOM 450 N HIS A 34 -4.956 -5.036 -3.246 1.00 0.00 N ATOM 451 CA HIS A 34 -4.336 -5.593 -4.483 1.00 0.00 C ATOM 452 C HIS A 34 -2.808 -5.593 -4.356 1.00 0.00 C ATOM 453 O HIS A 34 -2.223 -6.453 -3.726 1.00 0.00 O ATOM 454 CB HIS A 34 -4.877 -4.720 -5.674 1.00 0.00 C ATOM 455 CG HIS A 34 -4.340 -5.170 -7.046 1.00 0.00 C ATOM 456 ND1 HIS A 34 -4.585 -4.564 -8.162 1.00 0.00 N ATOM 457 CD2 HIS A 34 -3.535 -6.235 -7.420 1.00 0.00 C ATOM 458 CE1 HIS A 34 -4.000 -5.178 -9.140 1.00 0.00 C ATOM 459 NE2 HIS A 34 -3.334 -6.225 -8.722 1.00 0.00 N ATOM 0 H HIS A 34 -4.375 -4.349 -2.766 1.00 0.00 H new ATOM 0 HA HIS A 34 -4.602 -6.636 -4.657 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.966 -4.765 -5.684 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -4.603 -3.678 -5.507 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.130 -6.969 -6.740 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.054 -4.866 -10.172 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -2.786 -6.882 -9.277 1.00 0.00 H new ATOM 467 N ASN A 35 -2.201 -4.630 -4.977 1.00 0.00 N ATOM 468 CA ASN A 35 -0.715 -4.461 -4.949 1.00 0.00 C ATOM 469 C ASN A 35 -0.412 -3.104 -5.562 1.00 0.00 C ATOM 470 O ASN A 35 -1.239 -2.599 -6.294 1.00 0.00 O ATOM 471 CB ASN A 35 0.003 -5.590 -5.767 1.00 0.00 C ATOM 472 CG ASN A 35 -0.475 -5.767 -7.202 1.00 0.00 C ATOM 473 OD1 ASN A 35 -0.544 -6.869 -7.702 1.00 0.00 O ATOM 474 ND2 ASN A 35 -0.819 -4.753 -7.934 1.00 0.00 N ATOM 0 H ASN A 35 -2.687 -3.922 -5.526 1.00 0.00 H new ATOM 0 HA ASN A 35 -0.350 -4.526 -3.924 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.072 -5.379 -5.782 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.128 -6.535 -5.240 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.133 -4.900 -8.893 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.775 -3.809 -7.550 1.00 0.00 H new ATOM 481 N CYS A 36 0.723 -2.538 -5.263 1.00 0.00 N ATOM 482 CA CYS A 36 1.048 -1.204 -5.865 1.00 0.00 C ATOM 483 C CYS A 36 2.552 -1.100 -5.999 1.00 0.00 C ATOM 484 O CYS A 36 3.063 -0.573 -6.968 1.00 0.00 O ATOM 485 CB CYS A 36 0.481 -0.088 -4.972 1.00 0.00 C ATOM 486 SG CYS A 36 -0.543 1.055 -5.924 1.00 0.00 S ATOM 0 H CYS A 36 1.431 -2.927 -4.641 1.00 0.00 H new ATOM 0 HA CYS A 36 0.597 -1.099 -6.852 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.110 -0.527 -4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.300 0.458 -4.503 1.00 0.00 H new ATOM 491 N LYS A 37 3.229 -1.604 -5.005 1.00 0.00 N ATOM 492 CA LYS A 37 4.699 -1.576 -5.029 1.00 0.00 C ATOM 493 C LYS A 37 5.090 -2.993 -5.441 1.00 0.00 C ATOM 494 O LYS A 37 4.852 -3.940 -4.717 1.00 0.00 O ATOM 495 CB LYS A 37 5.194 -1.204 -3.624 1.00 0.00 C ATOM 496 CG LYS A 37 5.174 0.356 -3.437 1.00 0.00 C ATOM 497 CD LYS A 37 6.153 1.075 -4.391 1.00 0.00 C ATOM 498 CE LYS A 37 7.578 0.542 -4.154 1.00 0.00 C ATOM 499 NZ LYS A 37 8.473 1.054 -5.214 1.00 0.00 N ATOM 0 H LYS A 37 2.816 -2.034 -4.177 1.00 0.00 H new ATOM 0 HA LYS A 37 5.134 -0.847 -5.713 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.563 -1.676 -2.871 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.205 -1.583 -3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.164 0.727 -3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.431 0.599 -2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.858 0.908 -5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.122 2.151 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.938 0.856 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.577 -0.548 -4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.396 1.297 -4.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.601 0.323 -5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.052 1.902 -5.644 1.00 0.00 H new ATOM 513 N ALA A 38 5.681 -3.088 -6.597 1.00 0.00 N ATOM 514 CA ALA A 38 6.127 -4.403 -7.156 1.00 0.00 C ATOM 515 C ALA A 38 7.414 -4.877 -6.476 1.00 0.00 C ATOM 516 O ALA A 38 8.027 -5.829 -6.923 1.00 0.00 O ATOM 517 CB ALA A 38 6.380 -4.241 -8.663 1.00 0.00 C ATOM 0 H ALA A 38 5.881 -2.289 -7.198 1.00 0.00 H new ATOM 0 HA ALA A 38 5.349 -5.145 -6.977 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.706 -5.193 -9.082 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.460 -3.924 -9.154 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.154 -3.490 -8.823 1.00 0.00 H new ATOM 523 N HIS A 39 7.808 -4.224 -5.416 1.00 0.00 N ATOM 524 CA HIS A 39 9.063 -4.629 -4.712 1.00 0.00 C ATOM 525 C HIS A 39 8.876 -4.718 -3.180 1.00 0.00 C ATOM 526 O HIS A 39 7.975 -5.389 -2.716 1.00 0.00 O ATOM 527 CB HIS A 39 10.136 -3.575 -5.140 1.00 0.00 C ATOM 528 CG HIS A 39 10.136 -3.419 -6.677 1.00 0.00 C ATOM 529 ND1 HIS A 39 9.994 -4.381 -7.529 1.00 0.00 N ATOM 530 CD2 HIS A 39 10.278 -2.294 -7.477 1.00 0.00 C ATOM 531 CE1 HIS A 39 10.044 -3.920 -8.737 1.00 0.00 C ATOM 532 NE2 HIS A 39 10.220 -2.624 -8.752 1.00 0.00 N ATOM 0 H HIS A 39 7.318 -3.429 -5.006 1.00 0.00 H new ATOM 0 HA HIS A 39 9.374 -5.636 -4.991 1.00 0.00 H new ATOM 0 HB2 HIS A 39 9.924 -2.615 -4.668 1.00 0.00 H new ATOM 0 HB3 HIS A 39 11.122 -3.888 -4.797 1.00 0.00 H new ATOM 0 HD1 HIS A 39 9.862 -5.362 -7.284 1.00 0.00 H new ATOM 0 HD2 HIS A 39 10.417 -1.289 -7.107 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.952 -4.530 -9.623 1.00 0.00 H new ATOM 540 N GLY A 40 9.726 -4.050 -2.443 1.00 0.00 N ATOM 541 CA GLY A 40 9.634 -4.072 -0.952 1.00 0.00 C ATOM 542 C GLY A 40 8.684 -2.974 -0.445 1.00 0.00 C ATOM 543 O GLY A 40 7.710 -2.664 -1.103 1.00 0.00 O ATOM 0 H GLY A 40 10.488 -3.484 -2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.279 -5.048 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.625 -3.929 -0.520 1.00 0.00 H new ATOM 547 N PRO A 41 8.969 -2.392 0.699 1.00 0.00 N ATOM 548 CA PRO A 41 10.228 -2.572 1.493 1.00 0.00 C ATOM 549 C PRO A 41 10.288 -3.958 2.162 1.00 0.00 C ATOM 550 O PRO A 41 9.407 -4.766 1.965 1.00 0.00 O ATOM 551 CB PRO A 41 10.183 -1.399 2.477 1.00 0.00 C ATOM 552 CG PRO A 41 8.661 -1.277 2.765 1.00 0.00 C ATOM 553 CD PRO A 41 8.022 -1.454 1.363 1.00 0.00 C ATOM 0 HA PRO A 41 11.138 -2.557 0.893 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.754 -1.604 3.382 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.590 -0.486 2.043 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.320 -2.042 3.463 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.410 -0.311 3.203 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.015 -1.868 1.424 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.945 -0.507 0.828 1.00 0.00 H new ATOM 561 N THR A 42 11.316 -4.217 2.930 1.00 0.00 N ATOM 562 CA THR A 42 11.396 -5.557 3.602 1.00 0.00 C ATOM 563 C THR A 42 10.725 -5.449 4.976 1.00 0.00 C ATOM 564 O THR A 42 10.558 -6.440 5.661 1.00 0.00 O ATOM 565 CB THR A 42 12.902 -5.982 3.736 1.00 0.00 C ATOM 566 OG1 THR A 42 12.917 -7.193 4.486 1.00 0.00 O ATOM 567 CG2 THR A 42 13.748 -5.032 4.598 1.00 0.00 C ATOM 0 H THR A 42 12.088 -3.578 3.120 1.00 0.00 H new ATOM 0 HA THR A 42 10.882 -6.318 3.015 1.00 0.00 H new ATOM 0 HB THR A 42 13.304 -6.021 2.724 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.062 -7.299 4.953 1.00 0.00 H new ATOM 0 HG21 THR A 42 14.775 -5.396 4.640 1.00 0.00 H new ATOM 0 HG22 THR A 42 13.735 -4.034 4.160 1.00 0.00 H new ATOM 0 HG23 THR A 42 13.336 -4.991 5.606 1.00 0.00 H new ATOM 575 N ILE A 43 10.363 -4.243 5.324 1.00 0.00 N ATOM 576 CA ILE A 43 9.696 -3.952 6.624 1.00 0.00 C ATOM 577 C ILE A 43 8.330 -3.426 6.191 1.00 0.00 C ATOM 578 O ILE A 43 8.182 -2.264 5.867 1.00 0.00 O ATOM 579 CB ILE A 43 10.503 -2.871 7.388 1.00 0.00 C ATOM 580 CG1 ILE A 43 11.984 -3.296 7.527 1.00 0.00 C ATOM 581 CG2 ILE A 43 9.887 -2.603 8.781 1.00 0.00 C ATOM 582 CD1 ILE A 43 12.152 -4.651 8.254 1.00 0.00 C ATOM 0 H ILE A 43 10.508 -3.420 4.739 1.00 0.00 H new ATOM 0 HA ILE A 43 9.622 -4.808 7.295 1.00 0.00 H new ATOM 0 HB ILE A 43 10.458 -1.947 6.812 1.00 0.00 H new ATOM 0 HG12 ILE A 43 12.433 -3.362 6.536 1.00 0.00 H new ATOM 0 HG13 ILE A 43 12.529 -2.526 8.073 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.471 -1.841 9.297 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.860 -2.256 8.664 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.894 -3.523 9.365 1.00 0.00 H new ATOM 0 HD11 ILE A 43 13.211 -4.898 8.323 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.730 -4.581 9.257 1.00 0.00 H new ATOM 0 HD13 ILE A 43 11.633 -5.430 7.696 1.00 0.00 H new ATOM 594 N GLY A 44 7.380 -4.315 6.195 1.00 0.00 N ATOM 595 CA GLY A 44 5.980 -3.962 5.791 1.00 0.00 C ATOM 596 C GLY A 44 5.902 -4.075 4.263 1.00 0.00 C ATOM 597 O GLY A 44 6.912 -3.996 3.592 1.00 0.00 O ATOM 0 H GLY A 44 7.510 -5.290 6.465 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.263 -4.634 6.263 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.730 -2.952 6.115 1.00 0.00 H new ATOM 601 N TRP A 45 4.720 -4.258 3.739 1.00 0.00 N ATOM 602 CA TRP A 45 4.550 -4.388 2.251 1.00 0.00 C ATOM 603 C TRP A 45 3.844 -3.117 1.754 1.00 0.00 C ATOM 604 O TRP A 45 3.179 -2.470 2.536 1.00 0.00 O ATOM 605 CB TRP A 45 3.650 -5.588 1.891 1.00 0.00 C ATOM 606 CG TRP A 45 3.947 -6.912 2.640 1.00 0.00 C ATOM 607 CD1 TRP A 45 4.176 -7.074 3.983 1.00 0.00 C ATOM 608 CD2 TRP A 45 3.973 -8.132 2.055 1.00 0.00 C ATOM 609 NE1 TRP A 45 4.320 -8.378 4.114 1.00 0.00 N ATOM 610 CE2 TRP A 45 4.216 -9.103 3.019 1.00 0.00 C ATOM 611 CE3 TRP A 45 3.795 -8.519 0.726 1.00 0.00 C ATOM 612 CZ2 TRP A 45 4.281 -10.447 2.677 1.00 0.00 C ATOM 613 CZ3 TRP A 45 3.862 -9.865 0.376 1.00 0.00 C ATOM 614 CH2 TRP A 45 4.103 -10.829 1.353 1.00 0.00 C ATOM 0 H TRP A 45 3.855 -4.324 4.276 1.00 0.00 H new ATOM 0 HA TRP A 45 5.530 -4.531 1.795 1.00 0.00 H new ATOM 0 HB2 TRP A 45 2.614 -5.310 2.084 1.00 0.00 H new ATOM 0 HB3 TRP A 45 3.737 -5.773 0.820 1.00 0.00 H new ATOM 0 HD1 TRP A 45 4.226 -6.315 4.750 1.00 0.00 H new ATOM 0 HE1 TRP A 45 4.504 -8.806 5.022 1.00 0.00 H new ATOM 0 HE3 TRP A 45 3.605 -7.773 -0.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 4.469 -11.192 3.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 3.727 -10.162 -0.654 1.00 0.00 H new ATOM 0 HH2 TRP A 45 4.151 -11.873 1.081 1.00 0.00 H new ATOM 625 N CYS A 46 3.980 -2.790 0.495 1.00 0.00 N ATOM 626 CA CYS A 46 3.312 -1.566 -0.038 1.00 0.00 C ATOM 627 C CYS A 46 2.291 -1.976 -1.111 1.00 0.00 C ATOM 628 O CYS A 46 2.601 -2.559 -2.137 1.00 0.00 O ATOM 629 CB CYS A 46 4.407 -0.669 -0.574 1.00 0.00 C ATOM 630 SG CYS A 46 5.227 0.409 0.628 1.00 0.00 S ATOM 0 H CYS A 46 4.525 -3.318 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 46 2.755 -1.023 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.165 -1.298 -1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 46 3.982 -0.044 -1.359 1.00 0.00 H new ATOM 635 N CYS A 47 1.066 -1.637 -0.823 1.00 0.00 N ATOM 636 CA CYS A 47 -0.067 -1.964 -1.737 1.00 0.00 C ATOM 637 C CYS A 47 -1.017 -0.773 -1.942 1.00 0.00 C ATOM 638 O CYS A 47 -0.681 0.360 -1.659 1.00 0.00 O ATOM 639 CB CYS A 47 -0.817 -3.165 -1.119 1.00 0.00 C ATOM 640 SG CYS A 47 -1.930 -4.066 -2.212 1.00 0.00 S ATOM 0 H CYS A 47 0.796 -1.137 0.024 1.00 0.00 H new ATOM 0 HA CYS A 47 0.320 -2.208 -2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.078 -3.866 -0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.393 -2.805 -0.266 1.00 0.00 H new ATOM 645 N LYS A 48 -2.183 -1.082 -2.448 1.00 0.00 N ATOM 646 CA LYS A 48 -3.242 -0.059 -2.711 1.00 0.00 C ATOM 647 C LYS A 48 -4.546 -0.827 -2.566 1.00 0.00 C ATOM 648 O LYS A 48 -4.573 -2.015 -2.843 1.00 0.00 O ATOM 649 CB LYS A 48 -3.090 0.529 -4.150 1.00 0.00 C ATOM 650 CG LYS A 48 -3.257 -0.549 -5.302 1.00 0.00 C ATOM 651 CD LYS A 48 -4.539 -0.292 -6.178 1.00 0.00 C ATOM 652 CE LYS A 48 -5.749 -0.384 -5.255 1.00 0.00 C ATOM 653 NZ LYS A 48 -7.080 -0.199 -5.899 1.00 0.00 N ATOM 0 H LYS A 48 -2.454 -2.033 -2.698 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.187 0.791 -2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.831 1.316 -4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.109 0.995 -4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.374 -0.535 -5.941 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.315 -1.544 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.491 0.689 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.610 -1.028 -6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.736 -1.359 -4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.640 0.365 -4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.674 0.410 -5.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.956 0.246 -6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.541 -1.124 -6.016 1.00 0.00 H new ATOM 667 N GLN A 49 -5.575 -0.146 -2.144 1.00 0.00 N ATOM 668 CA GLN A 49 -6.885 -0.733 -1.952 1.00 0.00 C ATOM 669 C GLN A 49 -7.716 -0.695 -3.256 1.00 0.00 C ATOM 670 O GLN A 49 -8.137 0.389 -3.624 1.00 0.00 O ATOM 671 CB GLN A 49 -7.467 0.090 -0.812 1.00 0.00 C ATOM 672 CG GLN A 49 -8.537 -0.744 -0.323 1.00 0.00 C ATOM 673 CD GLN A 49 -9.288 -0.153 0.867 1.00 0.00 C ATOM 674 OE1 GLN A 49 -9.397 1.039 1.059 1.00 0.00 O ATOM 675 NE2 GLN A 49 -9.833 -0.975 1.713 1.00 0.00 N ATOM 676 OXT GLN A 49 -7.895 -1.742 -3.853 1.00 0.00 O ATOM 0 H GLN A 49 -5.533 0.848 -1.919 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.868 -1.794 -1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.725 0.290 -0.039 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -7.834 1.056 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -9.244 -0.923 -1.133 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.127 -1.713 -0.037 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.753 -1.982 1.570 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.341 -0.614 2.520 1.00 0.00 H new TER 685 GLN A 49