USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 342 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 35 SER OG : rot 180:sc= 0.0659 USER MOD Set 1.2: A 46 THR OG1 : rot 157:sc= 0.0275 USER MOD Set 2.1: A 17 GLN : amide:sc= -0.801 X(o=-0.8,f=-1.2) USER MOD Set 2.2: A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -159:sc= -0.129 (180deg=-0.675) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -119:sc= 0.156 USER MOD Single : A 8 SER OG : rot 26:sc= 0.274 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 42:sc= -1.11 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc=-0.00505 USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.324 X(o=-0.32,f=-0.73) USER MOD Single : A 38 GLN : amide:sc= -0.0104 X(o=-0.01,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.604 K(o=-0.6,f=0.033) USER MOD Single : A 40 CYS SG : rot 18:sc= 0.311 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.863 -8.850 7.407 1.00 0.00 N ATOM 2 CA VAL A 1 -9.648 -7.663 6.541 1.00 0.00 C ATOM 3 C VAL A 1 -10.321 -6.424 7.127 1.00 0.00 C ATOM 4 O VAL A 1 -11.517 -6.207 6.931 1.00 0.00 O ATOM 5 CB VAL A 1 -10.193 -7.901 5.119 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.648 -6.858 4.156 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.851 -9.306 4.645 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.135 -9.565 7.203 1.00 0.00 H new ATOM 0 H2 VAL A 1 -9.800 -8.567 8.406 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.804 -9.251 7.219 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.571 -7.500 6.490 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.278 -7.805 5.145 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -10.044 -7.043 3.157 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.949 -5.864 4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.560 -6.918 4.132 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.244 -9.456 3.639 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.768 -9.433 4.635 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.296 -10.036 5.321 1.00 0.00 H new ATOM 17 N PRO A 2 -9.560 -5.590 7.861 1.00 0.00 N ATOM 18 CA PRO A 2 -10.094 -4.370 8.476 1.00 0.00 C ATOM 19 C PRO A 2 -10.417 -3.293 7.445 1.00 0.00 C ATOM 20 O PRO A 2 -9.533 -2.560 7.000 1.00 0.00 O ATOM 21 CB PRO A 2 -8.959 -3.910 9.394 1.00 0.00 C ATOM 22 CG PRO A 2 -7.723 -4.464 8.775 1.00 0.00 C ATOM 23 CD PRO A 2 -8.123 -5.771 8.148 1.00 0.00 C ATOM 0 HA PRO A 2 -11.034 -4.554 8.997 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.917 -2.823 9.457 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.095 -4.283 10.409 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.321 -3.780 8.028 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.945 -4.612 9.523 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.554 -5.971 7.240 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.951 -6.609 8.823 1.00 0.00 H new ATOM 31 N CYS A 3 -11.689 -3.204 7.069 1.00 0.00 N ATOM 32 CA CYS A 3 -12.133 -2.218 6.090 1.00 0.00 C ATOM 33 C CYS A 3 -13.650 -2.057 6.130 1.00 0.00 C ATOM 34 O CYS A 3 -14.334 -2.264 5.126 1.00 0.00 O ATOM 35 CB CYS A 3 -11.684 -2.628 4.685 1.00 0.00 C ATOM 36 SG CYS A 3 -11.329 -1.226 3.576 1.00 0.00 S ATOM 0 H CYS A 3 -12.432 -3.804 7.428 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.680 -1.259 6.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.791 -3.247 4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.460 -3.246 4.234 1.00 0.00 H new ATOM 41 N ASP A 4 -14.168 -1.688 7.300 1.00 0.00 N ATOM 42 CA ASP A 4 -15.605 -1.498 7.484 1.00 0.00 C ATOM 43 C ASP A 4 -16.370 -2.787 7.198 1.00 0.00 C ATOM 44 O ASP A 4 -15.773 -3.834 6.946 1.00 0.00 O ATOM 45 CB ASP A 4 -16.118 -0.377 6.576 1.00 0.00 C ATOM 46 CG ASP A 4 -15.602 0.987 6.992 1.00 0.00 C ATOM 47 OD1 ASP A 4 -14.370 1.190 6.963 1.00 0.00 O ATOM 48 OD2 ASP A 4 -16.430 1.851 7.348 1.00 0.00 O ATOM 0 H ASP A 4 -13.612 -1.514 8.137 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.774 -1.220 8.524 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.816 -0.579 5.548 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.208 -0.370 6.592 1.00 0.00 H new ATOM 53 N ASN A 5 -17.695 -2.701 7.241 1.00 0.00 N ATOM 54 CA ASN A 5 -18.547 -3.856 6.989 1.00 0.00 C ATOM 55 C ASN A 5 -19.482 -3.591 5.812 1.00 0.00 C ATOM 56 O ASN A 5 -20.357 -4.402 5.506 1.00 0.00 O ATOM 57 CB ASN A 5 -19.362 -4.196 8.238 1.00 0.00 C ATOM 58 CG ASN A 5 -18.728 -3.657 9.506 1.00 0.00 C ATOM 59 OD1 ASN A 5 -17.652 -4.097 9.911 1.00 0.00 O ATOM 60 ND2 ASN A 5 -19.394 -2.699 10.141 1.00 0.00 N ATOM 0 H ASN A 5 -18.203 -1.841 7.449 1.00 0.00 H new ATOM 0 HA ASN A 5 -17.908 -4.704 6.740 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -20.367 -3.787 8.135 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -19.465 -5.278 8.318 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -19.016 -2.299 11.000 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -20.283 -2.364 9.770 1.00 0.00 H new ATOM 67 N VAL A 6 -19.290 -2.449 5.158 1.00 0.00 N ATOM 68 CA VAL A 6 -20.114 -2.070 4.016 1.00 0.00 C ATOM 69 C VAL A 6 -19.503 -2.560 2.706 1.00 0.00 C ATOM 70 O VAL A 6 -20.179 -2.610 1.678 1.00 0.00 O ATOM 71 CB VAL A 6 -20.303 -0.543 3.937 1.00 0.00 C ATOM 72 CG1 VAL A 6 -21.363 -0.082 4.925 1.00 0.00 C ATOM 73 CG2 VAL A 6 -18.985 0.176 4.186 1.00 0.00 C ATOM 0 H VAL A 6 -18.569 -1.769 5.401 1.00 0.00 H new ATOM 0 HA VAL A 6 -21.085 -2.543 4.162 1.00 0.00 H new ATOM 0 HB VAL A 6 -20.642 -0.292 2.932 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -21.481 0.999 4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -22.311 -0.567 4.694 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -21.057 -0.347 5.937 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -19.141 1.253 4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -18.612 -0.082 5.177 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -18.257 -0.128 3.434 1.00 0.00 H new ATOM 83 N SER A 7 -18.223 -2.917 2.748 1.00 0.00 N ATOM 84 CA SER A 7 -17.527 -3.399 1.560 1.00 0.00 C ATOM 85 C SER A 7 -16.762 -4.684 1.856 1.00 0.00 C ATOM 86 O SER A 7 -16.682 -5.121 3.004 1.00 0.00 O ATOM 87 CB SER A 7 -16.565 -2.329 1.039 1.00 0.00 C ATOM 88 OG SER A 7 -16.384 -2.445 -0.362 1.00 0.00 O ATOM 0 H SER A 7 -17.648 -2.882 3.590 1.00 0.00 H new ATOM 0 HA SER A 7 -18.274 -3.613 0.796 1.00 0.00 H new ATOM 0 HB2 SER A 7 -16.953 -1.339 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 7 -15.603 -2.424 1.542 1.00 0.00 H new ATOM 0 HG SER A 7 -15.439 -2.617 -0.557 1.00 0.00 H new ATOM 94 N SER A 8 -16.201 -5.283 0.811 1.00 0.00 N ATOM 95 CA SER A 8 -15.440 -6.518 0.951 1.00 0.00 C ATOM 96 C SER A 8 -14.213 -6.499 0.045 1.00 0.00 C ATOM 97 O SER A 8 -14.332 -6.366 -1.173 1.00 0.00 O ATOM 98 CB SER A 8 -16.319 -7.724 0.614 1.00 0.00 C ATOM 99 OG SER A 8 -16.880 -7.600 -0.681 1.00 0.00 O ATOM 0 H SER A 8 -16.260 -4.931 -0.145 1.00 0.00 H new ATOM 0 HA SER A 8 -15.108 -6.599 1.986 1.00 0.00 H new ATOM 0 HB2 SER A 8 -15.726 -8.637 0.671 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.116 -7.815 1.352 1.00 0.00 H new ATOM 0 HG SER A 8 -16.304 -7.032 -1.234 1.00 0.00 H new ATOM 105 N CYS A 9 -13.034 -6.627 0.646 1.00 0.00 N ATOM 106 CA CYS A 9 -11.786 -6.619 -0.110 1.00 0.00 C ATOM 107 C CYS A 9 -10.936 -7.845 0.217 1.00 0.00 C ATOM 108 O CYS A 9 -10.836 -8.249 1.375 1.00 0.00 O ATOM 109 CB CYS A 9 -10.996 -5.344 0.188 1.00 0.00 C ATOM 110 SG CYS A 9 -11.952 -4.065 1.066 1.00 0.00 S ATOM 0 H CYS A 9 -12.917 -6.737 1.653 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.035 -6.648 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.121 -5.602 0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.630 -4.928 -0.751 1.00 0.00 H new ATOM 115 N PRO A 10 -10.305 -8.454 -0.805 1.00 0.00 N ATOM 116 CA PRO A 10 -9.462 -9.629 -0.626 1.00 0.00 C ATOM 117 C PRO A 10 -8.014 -9.261 -0.318 1.00 0.00 C ATOM 118 O PRO A 10 -7.488 -8.285 -0.853 1.00 0.00 O ATOM 119 CB PRO A 10 -9.564 -10.315 -1.983 1.00 0.00 C ATOM 120 CG PRO A 10 -9.725 -9.198 -2.963 1.00 0.00 C ATOM 121 CD PRO A 10 -10.363 -8.044 -2.221 1.00 0.00 C ATOM 0 HA PRO A 10 -9.777 -10.248 0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.672 -10.904 -2.197 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.413 -10.998 -2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.759 -8.905 -3.375 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.348 -9.508 -3.802 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.822 -7.113 -2.389 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.390 -7.879 -2.547 1.00 0.00 H new ATOM 129 N SER A 11 -7.378 -10.046 0.547 1.00 0.00 N ATOM 130 CA SER A 11 -5.989 -9.803 0.929 1.00 0.00 C ATOM 131 C SER A 11 -5.816 -8.395 1.493 1.00 0.00 C ATOM 132 O SER A 11 -6.795 -7.710 1.791 1.00 0.00 O ATOM 133 CB SER A 11 -5.062 -10.004 -0.272 1.00 0.00 C ATOM 134 OG SER A 11 -5.465 -11.120 -1.048 1.00 0.00 O ATOM 0 H SER A 11 -7.802 -10.857 0.997 1.00 0.00 H new ATOM 0 HA SER A 11 -5.723 -10.520 1.706 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.065 -9.107 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.039 -10.149 0.075 1.00 0.00 H new ATOM 0 HG SER A 11 -4.857 -11.225 -1.810 1.00 0.00 H new ATOM 140 N SER A 12 -4.564 -7.969 1.637 1.00 0.00 N ATOM 141 CA SER A 12 -4.263 -6.643 2.166 1.00 0.00 C ATOM 142 C SER A 12 -4.692 -5.555 1.187 1.00 0.00 C ATOM 143 O SER A 12 -4.043 -5.334 0.165 1.00 0.00 O ATOM 144 CB SER A 12 -2.767 -6.518 2.460 1.00 0.00 C ATOM 145 OG SER A 12 -2.541 -6.152 3.810 1.00 0.00 O ATOM 0 H SER A 12 -3.742 -8.523 1.395 1.00 0.00 H new ATOM 0 HA SER A 12 -4.822 -6.513 3.093 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.271 -7.466 2.249 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.324 -5.773 1.799 1.00 0.00 H new ATOM 0 HG SER A 12 -1.577 -6.080 3.973 1.00 0.00 H new ATOM 151 N ASP A 13 -5.790 -4.877 1.508 1.00 0.00 N ATOM 152 CA ASP A 13 -6.308 -3.811 0.657 1.00 0.00 C ATOM 153 C ASP A 13 -6.476 -2.519 1.449 1.00 0.00 C ATOM 154 O ASP A 13 -6.609 -2.544 2.673 1.00 0.00 O ATOM 155 CB ASP A 13 -7.647 -4.226 0.047 1.00 0.00 C ATOM 156 CG ASP A 13 -7.986 -3.433 -1.200 1.00 0.00 C ATOM 157 OD1 ASP A 13 -8.408 -2.266 -1.064 1.00 0.00 O ATOM 158 OD2 ASP A 13 -7.828 -3.980 -2.312 1.00 0.00 O ATOM 0 H ASP A 13 -6.338 -5.047 2.351 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.590 -3.635 -0.144 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.618 -5.288 -0.198 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.437 -4.091 0.786 1.00 0.00 H new ATOM 163 N THR A 14 -6.471 -1.390 0.746 1.00 0.00 N ATOM 164 CA THR A 14 -6.625 -0.092 1.390 1.00 0.00 C ATOM 165 C THR A 14 -8.064 0.409 1.278 1.00 0.00 C ATOM 166 O THR A 14 -8.732 0.202 0.259 1.00 0.00 O ATOM 167 CB THR A 14 -5.662 0.954 0.796 1.00 0.00 C ATOM 168 OG1 THR A 14 -5.745 2.175 1.540 1.00 0.00 O ATOM 169 CG2 THR A 14 -5.982 1.223 -0.666 1.00 0.00 C ATOM 0 H THR A 14 -6.362 -1.349 -0.267 1.00 0.00 H new ATOM 0 HA THR A 14 -6.378 -0.228 2.443 1.00 0.00 H new ATOM 0 HB THR A 14 -4.649 0.556 0.860 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.129 2.834 1.157 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.287 1.965 -1.060 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.887 0.298 -1.235 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.001 1.599 -0.752 1.00 0.00 H new ATOM 177 N CYS A 15 -8.536 1.056 2.342 1.00 0.00 N ATOM 178 CA CYS A 15 -9.900 1.575 2.393 1.00 0.00 C ATOM 179 C CYS A 15 -10.010 2.952 1.748 1.00 0.00 C ATOM 180 O CYS A 15 -9.711 3.970 2.372 1.00 0.00 O ATOM 181 CB CYS A 15 -10.380 1.643 3.844 1.00 0.00 C ATOM 182 SG CYS A 15 -10.271 0.059 4.738 1.00 0.00 S ATOM 0 H CYS A 15 -7.990 1.234 3.185 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.533 0.891 1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.790 2.390 4.376 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -11.415 1.985 3.858 1.00 0.00 H new ATOM 187 N CYS A 16 -10.468 2.971 0.501 1.00 0.00 N ATOM 188 CA CYS A 16 -10.653 4.217 -0.232 1.00 0.00 C ATOM 189 C CYS A 16 -12.121 4.629 -0.181 1.00 0.00 C ATOM 190 O CYS A 16 -12.984 3.961 -0.753 1.00 0.00 O ATOM 191 CB CYS A 16 -10.197 4.061 -1.685 1.00 0.00 C ATOM 192 SG CYS A 16 -11.038 2.742 -2.591 1.00 0.00 S ATOM 0 H CYS A 16 -10.719 2.134 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.046 4.993 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.358 5.004 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.124 3.868 -1.698 1.00 0.00 H new ATOM 0 HG CYS A 16 -12.304 2.751 -2.295 1.00 0.00 H new ATOM 198 N GLN A 17 -12.402 5.717 0.524 1.00 0.00 N ATOM 199 CA GLN A 17 -13.769 6.201 0.667 1.00 0.00 C ATOM 200 C GLN A 17 -14.090 7.281 -0.362 1.00 0.00 C ATOM 201 O GLN A 17 -13.220 8.055 -0.761 1.00 0.00 O ATOM 202 CB GLN A 17 -13.986 6.737 2.082 1.00 0.00 C ATOM 203 CG GLN A 17 -15.433 7.090 2.385 1.00 0.00 C ATOM 204 CD GLN A 17 -15.568 8.398 3.139 1.00 0.00 C ATOM 205 OE1 GLN A 17 -15.318 9.472 2.592 1.00 0.00 O ATOM 206 NE2 GLN A 17 -15.967 8.313 4.403 1.00 0.00 N ATOM 0 H GLN A 17 -11.702 6.281 1.006 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.444 5.364 0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.645 5.991 2.800 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.367 7.623 2.225 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.991 7.154 1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.884 6.289 2.971 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.163 7.401 4.816 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -16.077 9.160 4.961 1.00 0.00 H new ATOM 215 N LEU A 18 -15.351 7.324 -0.785 1.00 0.00 N ATOM 216 CA LEU A 18 -15.803 8.303 -1.768 1.00 0.00 C ATOM 217 C LEU A 18 -16.072 9.655 -1.108 1.00 0.00 C ATOM 218 O LEU A 18 -15.345 10.068 -0.204 1.00 0.00 O ATOM 219 CB LEU A 18 -17.069 7.800 -2.469 1.00 0.00 C ATOM 220 CG LEU A 18 -17.124 6.289 -2.711 1.00 0.00 C ATOM 221 CD1 LEU A 18 -18.475 5.889 -3.284 1.00 0.00 C ATOM 222 CD2 LEU A 18 -16.000 5.855 -3.641 1.00 0.00 C ATOM 0 H LEU A 18 -16.080 6.689 -0.460 1.00 0.00 H new ATOM 0 HA LEU A 18 -15.013 8.434 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.934 8.088 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -17.160 8.309 -3.429 1.00 0.00 H new ATOM 0 HG LEU A 18 -16.993 5.783 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -18.496 4.812 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -19.263 6.164 -2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -18.636 6.405 -4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -16.056 4.778 -3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -16.099 6.370 -4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -15.039 6.106 -3.192 1.00 0.00 H new ATOM 234 N THR A 19 -17.120 10.341 -1.566 1.00 0.00 N ATOM 235 CA THR A 19 -17.483 11.642 -1.019 1.00 0.00 C ATOM 236 C THR A 19 -18.270 11.492 0.280 1.00 0.00 C ATOM 237 O THR A 19 -19.344 12.075 0.436 1.00 0.00 O ATOM 238 CB THR A 19 -18.318 12.460 -2.024 1.00 0.00 C ATOM 239 OG1 THR A 19 -19.479 11.718 -2.415 1.00 0.00 O ATOM 240 CG2 THR A 19 -17.497 12.809 -3.256 1.00 0.00 C ATOM 0 H THR A 19 -17.731 10.014 -2.315 1.00 0.00 H new ATOM 0 HA THR A 19 -16.552 12.172 -0.816 1.00 0.00 H new ATOM 0 HB THR A 19 -18.624 13.386 -1.537 1.00 0.00 H new ATOM 0 HG1 THR A 19 -20.005 12.245 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 19 -18.109 13.386 -3.949 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.630 13.399 -2.960 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.164 11.892 -3.743 1.00 0.00 H new ATOM 248 N SER A 20 -17.723 10.708 1.208 1.00 0.00 N ATOM 249 CA SER A 20 -18.361 10.474 2.501 1.00 0.00 C ATOM 250 C SER A 20 -19.690 9.741 2.340 1.00 0.00 C ATOM 251 O SER A 20 -20.616 10.244 1.705 1.00 0.00 O ATOM 252 CB SER A 20 -18.583 11.800 3.231 1.00 0.00 C ATOM 253 OG SER A 20 -17.351 12.378 3.628 1.00 0.00 O ATOM 0 H SER A 20 -16.834 10.222 1.086 1.00 0.00 H new ATOM 0 HA SER A 20 -17.695 9.845 3.092 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.119 12.491 2.581 1.00 0.00 H new ATOM 0 HB3 SER A 20 -19.210 11.635 4.107 1.00 0.00 H new ATOM 0 HG SER A 20 -17.521 13.225 4.091 1.00 0.00 H new ATOM 259 N GLY A 21 -19.777 8.549 2.923 1.00 0.00 N ATOM 260 CA GLY A 21 -20.999 7.769 2.836 1.00 0.00 C ATOM 261 C GLY A 21 -20.738 6.311 2.514 1.00 0.00 C ATOM 262 O GLY A 21 -21.138 5.421 3.266 1.00 0.00 O ATOM 0 H GLY A 21 -19.025 8.110 3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -21.538 7.838 3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -21.645 8.197 2.069 1.00 0.00 H new ATOM 266 N GLU A 22 -20.067 6.065 1.393 1.00 0.00 N ATOM 267 CA GLU A 22 -19.756 4.704 0.971 1.00 0.00 C ATOM 268 C GLU A 22 -18.256 4.438 1.046 1.00 0.00 C ATOM 269 O GLU A 22 -17.444 5.322 0.774 1.00 0.00 O ATOM 270 CB GLU A 22 -20.256 4.464 -0.453 1.00 0.00 C ATOM 271 CG GLU A 22 -21.753 4.215 -0.538 1.00 0.00 C ATOM 272 CD GLU A 22 -22.126 2.780 -0.222 1.00 0.00 C ATOM 273 OE1 GLU A 22 -21.311 1.877 -0.511 1.00 0.00 O ATOM 274 OE2 GLU A 22 -23.232 2.557 0.312 1.00 0.00 O ATOM 0 H GLU A 22 -19.728 6.790 0.761 1.00 0.00 H new ATOM 0 HA GLU A 22 -20.262 4.017 1.649 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -20.004 5.328 -1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.729 3.608 -0.875 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -22.268 4.881 0.155 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -22.102 4.465 -1.540 1.00 0.00 H new ATOM 281 N TRP A 23 -17.897 3.211 1.411 1.00 0.00 N ATOM 282 CA TRP A 23 -16.496 2.823 1.518 1.00 0.00 C ATOM 283 C TRP A 23 -16.134 1.808 0.440 1.00 0.00 C ATOM 284 O TRP A 23 -16.866 0.843 0.212 1.00 0.00 O ATOM 285 CB TRP A 23 -16.208 2.237 2.901 1.00 0.00 C ATOM 286 CG TRP A 23 -16.359 3.231 4.011 1.00 0.00 C ATOM 287 CD1 TRP A 23 -17.522 3.631 4.601 1.00 0.00 C ATOM 288 CD2 TRP A 23 -15.308 3.952 4.664 1.00 0.00 C ATOM 289 NE1 TRP A 23 -17.260 4.556 5.582 1.00 0.00 N ATOM 290 CE2 TRP A 23 -15.907 4.770 5.640 1.00 0.00 C ATOM 291 CE3 TRP A 23 -13.919 3.984 4.519 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -15.164 5.610 6.466 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -13.182 4.818 5.339 1.00 0.00 C ATOM 294 CH2 TRP A 23 -13.806 5.620 6.302 1.00 0.00 C ATOM 0 H TRP A 23 -18.558 2.468 1.638 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.886 3.715 1.377 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -16.881 1.399 3.080 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.193 1.839 2.915 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.506 3.273 4.335 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -17.958 5.010 6.171 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -13.429 3.368 3.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -15.643 6.231 7.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.108 4.851 5.235 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.203 6.260 6.929 1.00 0.00 H new ATOM 305 N GLY A 24 -15.003 2.030 -0.220 1.00 0.00 N ATOM 306 CA GLY A 24 -14.564 1.125 -1.265 1.00 0.00 C ATOM 307 C GLY A 24 -13.148 0.636 -1.047 1.00 0.00 C ATOM 308 O GLY A 24 -12.410 1.196 -0.238 1.00 0.00 O ATOM 0 H GLY A 24 -14.382 2.821 -0.050 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.238 0.270 -1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.627 1.630 -2.229 1.00 0.00 H new ATOM 312 N CYS A 25 -12.768 -0.410 -1.770 1.00 0.00 N ATOM 313 CA CYS A 25 -11.429 -0.974 -1.655 1.00 0.00 C ATOM 314 C CYS A 25 -10.594 -0.627 -2.880 1.00 0.00 C ATOM 315 O CYS A 25 -10.978 -0.933 -4.009 1.00 0.00 O ATOM 316 CB CYS A 25 -11.508 -2.492 -1.488 1.00 0.00 C ATOM 317 SG CYS A 25 -12.880 -3.050 -0.427 1.00 0.00 S ATOM 0 H CYS A 25 -13.369 -0.885 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.950 -0.545 -0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -11.613 -2.950 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -10.568 -2.850 -1.068 1.00 0.00 H new ATOM 322 N CYS A 26 -9.451 0.017 -2.656 1.00 0.00 N ATOM 323 CA CYS A 26 -8.574 0.403 -3.757 1.00 0.00 C ATOM 324 C CYS A 26 -7.545 -0.688 -4.045 1.00 0.00 C ATOM 325 O CYS A 26 -6.983 -1.280 -3.124 1.00 0.00 O ATOM 326 CB CYS A 26 -7.864 1.722 -3.443 1.00 0.00 C ATOM 327 SG CYS A 26 -6.215 1.866 -4.175 1.00 0.00 S ATOM 0 H CYS A 26 -9.113 0.280 -1.730 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.192 0.538 -4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.481 2.548 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.780 1.829 -2.361 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.697 3.015 -3.855 1.00 0.00 H new ATOM 333 N PRO A 27 -7.283 -0.968 -5.337 1.00 0.00 N ATOM 334 CA PRO A 27 -6.314 -1.993 -5.741 1.00 0.00 C ATOM 335 C PRO A 27 -4.948 -1.781 -5.097 1.00 0.00 C ATOM 336 O PRO A 27 -4.256 -0.808 -5.394 1.00 0.00 O ATOM 337 CB PRO A 27 -6.220 -1.821 -7.259 1.00 0.00 C ATOM 338 CG PRO A 27 -7.509 -1.187 -7.653 1.00 0.00 C ATOM 339 CD PRO A 27 -7.906 -0.308 -6.500 1.00 0.00 C ATOM 0 HA PRO A 27 -6.626 -2.991 -5.432 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.371 -1.195 -7.534 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.083 -2.780 -7.758 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -7.394 -0.604 -8.567 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.271 -1.941 -7.850 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -7.541 0.711 -6.627 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -8.989 -0.247 -6.395 1.00 0.00 H new ATOM 347 N ILE A 28 -4.568 -2.697 -4.212 1.00 0.00 N ATOM 348 CA ILE A 28 -3.286 -2.607 -3.525 1.00 0.00 C ATOM 349 C ILE A 28 -2.128 -2.904 -4.480 1.00 0.00 C ATOM 350 O ILE A 28 -2.101 -3.946 -5.136 1.00 0.00 O ATOM 351 CB ILE A 28 -3.227 -3.567 -2.316 1.00 0.00 C ATOM 352 CG1 ILE A 28 -1.971 -3.301 -1.485 1.00 0.00 C ATOM 353 CG2 ILE A 28 -3.273 -5.018 -2.773 1.00 0.00 C ATOM 354 CD1 ILE A 28 -2.211 -2.383 -0.307 1.00 0.00 C ATOM 0 H ILE A 28 -5.129 -3.509 -3.954 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.187 -1.585 -3.160 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.100 -3.384 -1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.577 -4.250 -1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.206 -2.864 -2.127 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.230 -5.675 -1.904 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.199 -5.198 -3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.423 -5.222 -3.424 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.278 -2.238 0.237 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.576 -1.420 -0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.953 -2.828 0.356 1.00 0.00 H new ATOM 366 N PRO A 29 -1.158 -1.978 -4.585 1.00 0.00 N ATOM 367 CA PRO A 29 -0.008 -2.119 -5.459 1.00 0.00 C ATOM 368 C PRO A 29 1.212 -2.659 -4.723 1.00 0.00 C ATOM 369 O PRO A 29 2.335 -2.207 -4.950 1.00 0.00 O ATOM 370 CB PRO A 29 0.236 -0.676 -5.913 1.00 0.00 C ATOM 371 CG PRO A 29 -0.426 0.202 -4.883 1.00 0.00 C ATOM 372 CD PRO A 29 -1.098 -0.701 -3.877 1.00 0.00 C ATOM 0 HA PRO A 29 -0.181 -2.824 -6.272 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.303 -0.463 -5.979 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.186 -0.502 -6.903 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.310 0.840 -4.393 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.156 0.861 -5.354 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.524 -0.776 -2.953 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.091 -0.340 -3.608 1.00 0.00 H new ATOM 380 N GLU A 30 0.982 -3.620 -3.831 1.00 0.00 N ATOM 381 CA GLU A 30 2.062 -4.213 -3.050 1.00 0.00 C ATOM 382 C GLU A 30 2.840 -3.123 -2.319 1.00 0.00 C ATOM 383 O GLU A 30 3.922 -2.723 -2.749 1.00 0.00 O ATOM 384 CB GLU A 30 3.000 -5.018 -3.953 1.00 0.00 C ATOM 385 CG GLU A 30 2.336 -6.222 -4.602 1.00 0.00 C ATOM 386 CD GLU A 30 3.182 -6.833 -5.702 1.00 0.00 C ATOM 387 OE1 GLU A 30 3.633 -6.080 -6.590 1.00 0.00 O ATOM 388 OE2 GLU A 30 3.392 -8.063 -5.675 1.00 0.00 O ATOM 0 H GLU A 30 0.058 -4.003 -3.632 1.00 0.00 H new ATOM 0 HA GLU A 30 1.627 -4.890 -2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.389 -4.364 -4.733 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.854 -5.357 -3.366 1.00 0.00 H new ATOM 0 HG2 GLU A 30 2.137 -6.976 -3.841 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.372 -5.922 -5.014 1.00 0.00 H new ATOM 395 N ALA A 31 2.272 -2.638 -1.220 1.00 0.00 N ATOM 396 CA ALA A 31 2.902 -1.582 -0.438 1.00 0.00 C ATOM 397 C ALA A 31 3.923 -2.146 0.544 1.00 0.00 C ATOM 398 O ALA A 31 3.587 -2.491 1.677 1.00 0.00 O ATOM 399 CB ALA A 31 1.844 -0.779 0.305 1.00 0.00 C ATOM 0 H ALA A 31 1.377 -2.960 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 31 3.432 -0.925 -1.128 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.326 0.007 0.886 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.157 -0.331 -0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.291 -1.438 0.974 1.00 0.00 H new ATOM 405 N VAL A 32 5.176 -2.225 0.104 1.00 0.00 N ATOM 406 CA VAL A 32 6.252 -2.735 0.947 1.00 0.00 C ATOM 407 C VAL A 32 6.960 -1.588 1.661 1.00 0.00 C ATOM 408 O VAL A 32 6.539 -0.435 1.566 1.00 0.00 O ATOM 409 CB VAL A 32 7.292 -3.543 0.142 1.00 0.00 C ATOM 410 CG1 VAL A 32 7.474 -4.926 0.746 1.00 0.00 C ATOM 411 CG2 VAL A 32 6.896 -3.647 -1.324 1.00 0.00 C ATOM 0 H VAL A 32 5.471 -1.942 -0.831 1.00 0.00 H new ATOM 0 HA VAL A 32 5.790 -3.402 1.675 1.00 0.00 H new ATOM 0 HB VAL A 32 8.243 -3.012 0.194 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.211 -5.482 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.819 -4.831 1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.523 -5.458 0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.648 -4.222 -1.864 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.930 -4.146 -1.406 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.825 -2.648 -1.754 1.00 0.00 H new ATOM 421 N CYS A 33 8.032 -1.908 2.379 1.00 0.00 N ATOM 422 CA CYS A 33 8.786 -0.893 3.109 1.00 0.00 C ATOM 423 C CYS A 33 10.273 -0.959 2.772 1.00 0.00 C ATOM 424 O CYS A 33 10.796 -2.015 2.416 1.00 0.00 O ATOM 425 CB CYS A 33 8.586 -1.065 4.615 1.00 0.00 C ATOM 426 SG CYS A 33 7.135 -0.207 5.271 1.00 0.00 S ATOM 0 H CYS A 33 8.397 -2.856 2.471 1.00 0.00 H new ATOM 0 HA CYS A 33 8.410 0.084 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 33 8.498 -2.128 4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 33 9.474 -0.702 5.132 1.00 0.00 H new ATOM 0 HG CYS A 33 7.050 -0.414 6.552 1.00 0.00 H new ATOM 432 N CYS A 34 10.945 0.182 2.894 1.00 0.00 N ATOM 433 CA CYS A 34 12.373 0.272 2.611 1.00 0.00 C ATOM 434 C CYS A 34 13.093 1.027 3.724 1.00 0.00 C ATOM 435 O CYS A 34 12.488 1.371 4.740 1.00 0.00 O ATOM 436 CB CYS A 34 12.606 0.966 1.267 1.00 0.00 C ATOM 437 SG CYS A 34 12.241 2.751 1.277 1.00 0.00 S ATOM 0 H CYS A 34 10.520 1.061 3.189 1.00 0.00 H new ATOM 0 HA CYS A 34 12.778 -0.739 2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 34 13.645 0.820 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 34 11.988 0.484 0.510 1.00 0.00 H new ATOM 442 N SER A 35 14.386 1.277 3.528 1.00 0.00 N ATOM 443 CA SER A 35 15.192 1.990 4.517 1.00 0.00 C ATOM 444 C SER A 35 14.477 3.248 5.002 1.00 0.00 C ATOM 445 O SER A 35 14.099 3.347 6.169 1.00 0.00 O ATOM 446 CB SER A 35 16.553 2.359 3.926 1.00 0.00 C ATOM 447 OG SER A 35 17.529 1.383 4.245 1.00 0.00 O ATOM 0 H SER A 35 14.899 0.996 2.692 1.00 0.00 H new ATOM 0 HA SER A 35 15.341 1.328 5.370 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.469 2.454 2.843 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.867 3.330 4.308 1.00 0.00 H new ATOM 0 HG SER A 35 18.390 1.641 3.854 1.00 0.00 H new ATOM 453 N ASP A 36 14.290 4.203 4.096 1.00 0.00 N ATOM 454 CA ASP A 36 13.614 5.451 4.432 1.00 0.00 C ATOM 455 C ASP A 36 12.110 5.231 4.556 1.00 0.00 C ATOM 456 O ASP A 36 11.557 4.309 3.957 1.00 0.00 O ATOM 457 CB ASP A 36 13.901 6.515 3.370 1.00 0.00 C ATOM 458 CG ASP A 36 15.367 6.896 3.314 1.00 0.00 C ATOM 459 OD1 ASP A 36 15.889 7.396 4.333 1.00 0.00 O ATOM 460 OD2 ASP A 36 15.994 6.694 2.253 1.00 0.00 O ATOM 0 H ASP A 36 14.597 4.137 3.125 1.00 0.00 H new ATOM 0 HA ASP A 36 13.996 5.798 5.392 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.587 6.144 2.394 1.00 0.00 H new ATOM 0 HB3 ASP A 36 13.305 7.403 3.580 1.00 0.00 H new ATOM 465 N HIS A 37 11.453 6.081 5.339 1.00 0.00 N ATOM 466 CA HIS A 37 10.013 5.975 5.542 1.00 0.00 C ATOM 467 C HIS A 37 9.257 6.900 4.594 1.00 0.00 C ATOM 468 O HIS A 37 8.089 7.216 4.821 1.00 0.00 O ATOM 469 CB HIS A 37 9.654 6.306 6.992 1.00 0.00 C ATOM 470 CG HIS A 37 8.765 5.286 7.634 1.00 0.00 C ATOM 471 ND1 HIS A 37 8.121 4.294 6.925 1.00 0.00 N ATOM 472 CD2 HIS A 37 8.416 5.106 8.930 1.00 0.00 C ATOM 473 CE1 HIS A 37 7.413 3.549 7.756 1.00 0.00 C ATOM 474 NE2 HIS A 37 7.576 4.021 8.978 1.00 0.00 N ATOM 0 H HIS A 37 11.895 6.850 5.843 1.00 0.00 H new ATOM 0 HA HIS A 37 9.718 4.948 5.328 1.00 0.00 H new ATOM 0 HB2 HIS A 37 10.571 6.395 7.574 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.161 7.278 7.023 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.738 5.704 9.769 1.00 0.00 H new ATOM 0 HE1 HIS A 37 6.805 2.699 7.482 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.147 3.641 9.822 1.00 0.00 H new ATOM 483 N GLN A 38 9.929 7.329 3.531 1.00 0.00 N ATOM 484 CA GLN A 38 9.319 8.215 2.547 1.00 0.00 C ATOM 485 C GLN A 38 9.254 7.541 1.180 1.00 0.00 C ATOM 486 O GLN A 38 8.905 8.171 0.182 1.00 0.00 O ATOM 487 CB GLN A 38 10.105 9.524 2.447 1.00 0.00 C ATOM 488 CG GLN A 38 9.290 10.751 2.821 1.00 0.00 C ATOM 489 CD GLN A 38 10.131 12.011 2.884 1.00 0.00 C ATOM 490 OE1 GLN A 38 9.908 12.959 2.130 1.00 0.00 O ATOM 491 NE2 GLN A 38 11.105 12.028 3.786 1.00 0.00 N ATOM 0 H GLN A 38 10.897 7.077 3.329 1.00 0.00 H new ATOM 0 HA GLN A 38 8.303 8.437 2.874 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.978 9.465 3.098 1.00 0.00 H new ATOM 0 HB3 GLN A 38 10.474 9.640 1.428 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.491 10.888 2.093 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.815 10.587 3.788 1.00 0.00 H new ATOM 0 HE21 GLN A 38 11.254 11.220 4.391 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.704 12.849 3.874 1.00 0.00 H new ATOM 500 N HIS A 39 9.594 6.257 1.145 1.00 0.00 N ATOM 501 CA HIS A 39 9.576 5.493 -0.097 1.00 0.00 C ATOM 502 C HIS A 39 9.171 4.046 0.160 1.00 0.00 C ATOM 503 O HIS A 39 8.790 3.686 1.274 1.00 0.00 O ATOM 504 CB HIS A 39 10.950 5.538 -0.769 1.00 0.00 C ATOM 505 CG HIS A 39 10.895 5.859 -2.232 1.00 0.00 C ATOM 506 ND1 HIS A 39 11.824 6.661 -2.862 1.00 0.00 N ATOM 507 CD2 HIS A 39 10.019 5.477 -3.192 1.00 0.00 C ATOM 508 CE1 HIS A 39 11.521 6.759 -4.144 1.00 0.00 C ATOM 509 NE2 HIS A 39 10.431 6.050 -4.369 1.00 0.00 N ATOM 0 H HIS A 39 9.886 5.723 1.964 1.00 0.00 H new ATOM 0 HA HIS A 39 8.839 5.945 -0.761 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.567 6.283 -0.266 1.00 0.00 H new ATOM 0 HB3 HIS A 39 11.442 4.574 -0.636 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.157 4.840 -3.056 1.00 0.00 H new ATOM 0 HE1 HIS A 39 12.072 7.323 -4.882 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.969 5.945 -5.272 1.00 0.00 H new ATOM 518 N CYS A 40 9.255 3.220 -0.879 1.00 0.00 N ATOM 519 CA CYS A 40 8.897 1.811 -0.769 1.00 0.00 C ATOM 520 C CYS A 40 9.449 1.016 -1.949 1.00 0.00 C ATOM 521 O CYS A 40 9.335 1.434 -3.101 1.00 0.00 O ATOM 522 CB CYS A 40 7.377 1.656 -0.702 1.00 0.00 C ATOM 523 SG CYS A 40 6.522 2.098 -2.232 1.00 0.00 S ATOM 0 H CYS A 40 9.568 3.503 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 40 9.337 1.419 0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.139 0.622 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 40 6.995 2.277 0.108 1.00 0.00 H new ATOM 0 HG CYS A 40 7.371 2.108 -3.216 1.00 0.00 H new ATOM 529 N CYS A 41 10.043 -0.135 -1.653 1.00 0.00 N ATOM 530 CA CYS A 41 10.609 -0.996 -2.685 1.00 0.00 C ATOM 531 C CYS A 41 10.163 -2.441 -2.476 1.00 0.00 C ATOM 532 O CYS A 41 9.800 -2.823 -1.364 1.00 0.00 O ATOM 533 CB CYS A 41 12.138 -0.913 -2.670 1.00 0.00 C ATOM 534 SG CYS A 41 12.814 0.577 -3.474 1.00 0.00 S ATOM 0 H CYS A 41 10.145 -0.494 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 41 10.248 -0.653 -3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 41 12.482 -0.942 -1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 41 12.543 -1.795 -3.166 1.00 0.00 H new ATOM 539 N PRO A 42 10.186 -3.267 -3.540 1.00 0.00 N ATOM 540 CA PRO A 42 9.784 -4.675 -3.465 1.00 0.00 C ATOM 541 C PRO A 42 10.387 -5.386 -2.259 1.00 0.00 C ATOM 542 O PRO A 42 11.502 -5.078 -1.840 1.00 0.00 O ATOM 543 CB PRO A 42 10.318 -5.284 -4.772 1.00 0.00 C ATOM 544 CG PRO A 42 11.140 -4.212 -5.417 1.00 0.00 C ATOM 545 CD PRO A 42 10.607 -2.910 -4.898 1.00 0.00 C ATOM 0 HA PRO A 42 8.705 -4.779 -3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 42 10.919 -6.171 -4.573 1.00 0.00 H new ATOM 0 HB3 PRO A 42 9.500 -5.593 -5.422 1.00 0.00 H new ATOM 0 HG2 PRO A 42 12.195 -4.328 -5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 42 11.061 -4.260 -6.503 1.00 0.00 H new ATOM 0 HD2 PRO A 42 11.368 -2.130 -4.896 1.00 0.00 H new ATOM 0 HD3 PRO A 42 9.775 -2.542 -5.499 1.00 0.00 H new ATOM 553 N GLN A 43 9.635 -6.333 -1.702 1.00 0.00 N ATOM 554 CA GLN A 43 10.083 -7.089 -0.537 1.00 0.00 C ATOM 555 C GLN A 43 11.478 -7.667 -0.754 1.00 0.00 C ATOM 556 O GLN A 43 11.714 -8.410 -1.707 1.00 0.00 O ATOM 557 CB GLN A 43 9.096 -8.215 -0.224 1.00 0.00 C ATOM 558 CG GLN A 43 8.733 -9.061 -1.434 1.00 0.00 C ATOM 559 CD GLN A 43 7.914 -10.283 -1.066 1.00 0.00 C ATOM 560 OE1 GLN A 43 6.767 -10.169 -0.637 1.00 0.00 O ATOM 561 NE2 GLN A 43 8.503 -11.462 -1.233 1.00 0.00 N ATOM 0 H GLN A 43 8.709 -6.595 -2.041 1.00 0.00 H new ATOM 0 HA GLN A 43 10.126 -6.403 0.309 1.00 0.00 H new ATOM 0 HB2 GLN A 43 9.524 -8.859 0.544 1.00 0.00 H new ATOM 0 HB3 GLN A 43 8.186 -7.784 0.193 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.172 -8.452 -2.143 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.646 -9.378 -1.938 1.00 0.00 H new ATOM 0 HE21 GLN A 43 9.457 -11.509 -1.592 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.002 -12.320 -1.002 1.00 0.00 H new ATOM 570 N GLY A 44 12.398 -7.318 0.140 1.00 0.00 N ATOM 571 CA GLY A 44 13.761 -7.807 0.036 1.00 0.00 C ATOM 572 C GLY A 44 14.717 -6.750 -0.480 1.00 0.00 C ATOM 573 O GLY A 44 15.934 -6.929 -0.437 1.00 0.00 O ATOM 0 H GLY A 44 12.224 -6.704 0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 44 14.097 -8.150 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.785 -8.670 -0.629 1.00 0.00 H new ATOM 577 N TYR A 45 14.163 -5.644 -0.968 1.00 0.00 N ATOM 578 CA TYR A 45 14.969 -4.550 -1.496 1.00 0.00 C ATOM 579 C TYR A 45 14.868 -3.319 -0.602 1.00 0.00 C ATOM 580 O TYR A 45 14.116 -3.306 0.372 1.00 0.00 O ATOM 581 CB TYR A 45 14.522 -4.198 -2.916 1.00 0.00 C ATOM 582 CG TYR A 45 14.796 -5.287 -3.929 1.00 0.00 C ATOM 583 CD1 TYR A 45 16.019 -5.360 -4.584 1.00 0.00 C ATOM 584 CD2 TYR A 45 13.831 -6.239 -4.232 1.00 0.00 C ATOM 585 CE1 TYR A 45 16.273 -6.351 -5.512 1.00 0.00 C ATOM 586 CE2 TYR A 45 14.078 -7.234 -5.160 1.00 0.00 C ATOM 587 CZ TYR A 45 15.300 -7.285 -5.797 1.00 0.00 C ATOM 588 OH TYR A 45 15.548 -8.273 -6.721 1.00 0.00 O ATOM 0 H TYR A 45 13.157 -5.482 -1.008 1.00 0.00 H new ATOM 0 HA TYR A 45 16.008 -4.877 -1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 45 13.454 -3.983 -2.908 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.029 -3.286 -3.231 1.00 0.00 H new ATOM 0 HD1 TYR A 45 16.784 -4.630 -4.364 1.00 0.00 H new ATOM 0 HD2 TYR A 45 12.873 -6.202 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 45 17.229 -6.394 -6.012 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.318 -7.967 -5.385 1.00 0.00 H new ATOM 0 HH TYR A 45 14.760 -8.849 -6.804 1.00 0.00 H new ATOM 598 N THR A 46 15.631 -2.284 -0.943 1.00 0.00 N ATOM 599 CA THR A 46 15.628 -1.046 -0.176 1.00 0.00 C ATOM 600 C THR A 46 15.694 0.168 -1.097 1.00 0.00 C ATOM 601 O THR A 46 16.070 0.053 -2.262 1.00 0.00 O ATOM 602 CB THR A 46 16.811 -0.996 0.810 1.00 0.00 C ATOM 603 OG1 THR A 46 16.719 0.176 1.629 1.00 0.00 O ATOM 604 CG2 THR A 46 18.138 -0.997 0.064 1.00 0.00 C ATOM 0 H THR A 46 16.259 -2.280 -1.747 1.00 0.00 H new ATOM 0 HA THR A 46 14.695 -1.021 0.387 1.00 0.00 H new ATOM 0 HB THR A 46 16.766 -1.883 1.441 1.00 0.00 H new ATOM 0 HG1 THR A 46 17.221 0.035 2.459 1.00 0.00 H new ATOM 0 HG21 THR A 46 18.958 -0.961 0.781 1.00 0.00 H new ATOM 0 HG22 THR A 46 18.218 -1.904 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 46 18.189 -0.126 -0.589 1.00 0.00 H new ATOM 612 N CYS A 47 15.330 1.331 -0.568 1.00 0.00 N ATOM 613 CA CYS A 47 15.353 2.564 -1.345 1.00 0.00 C ATOM 614 C CYS A 47 16.701 3.263 -1.209 1.00 0.00 C ATOM 615 O CYS A 47 17.017 3.823 -0.159 1.00 0.00 O ATOM 616 CB CYS A 47 14.230 3.500 -0.894 1.00 0.00 C ATOM 617 SG CYS A 47 14.042 3.617 0.915 1.00 0.00 S ATOM 0 H CYS A 47 15.016 1.445 0.396 1.00 0.00 H new ATOM 0 HA CYS A 47 15.199 2.308 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 47 14.419 4.496 -1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 47 13.290 3.156 -1.325 1.00 0.00 H new ATOM 622 N VAL A 48 17.495 3.222 -2.275 1.00 0.00 N ATOM 623 CA VAL A 48 18.813 3.848 -2.272 1.00 0.00 C ATOM 624 C VAL A 48 18.845 5.076 -3.176 1.00 0.00 C ATOM 625 O VAL A 48 18.249 5.082 -4.253 1.00 0.00 O ATOM 626 CB VAL A 48 19.905 2.860 -2.723 1.00 0.00 C ATOM 627 CG1 VAL A 48 20.053 1.735 -1.710 1.00 0.00 C ATOM 628 CG2 VAL A 48 19.591 2.305 -4.105 1.00 0.00 C ATOM 0 H VAL A 48 17.249 2.762 -3.151 1.00 0.00 H new ATOM 0 HA VAL A 48 19.013 4.155 -1.245 1.00 0.00 H new ATOM 0 HB VAL A 48 20.852 3.396 -2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 48 20.828 1.045 -2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 48 20.330 2.152 -0.741 1.00 0.00 H new ATOM 0 HG13 VAL A 48 19.107 1.201 -1.619 1.00 0.00 H new ATOM 0 HG21 VAL A 48 20.375 1.609 -4.404 1.00 0.00 H new ATOM 0 HG22 VAL A 48 18.634 1.784 -4.079 1.00 0.00 H new ATOM 0 HG23 VAL A 48 19.539 3.124 -4.823 1.00 0.00 H new ATOM 638 N ALA A 49 19.547 6.114 -2.725 1.00 0.00 N ATOM 639 CA ALA A 49 19.666 7.356 -3.485 1.00 0.00 C ATOM 640 C ALA A 49 18.298 7.981 -3.744 1.00 0.00 C ATOM 641 O ALA A 49 18.170 8.901 -4.552 1.00 0.00 O ATOM 642 CB ALA A 49 20.396 7.107 -4.798 1.00 0.00 C ATOM 0 H ALA A 49 20.043 6.119 -1.834 1.00 0.00 H new ATOM 0 HA ALA A 49 20.247 8.060 -2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 49 20.477 8.042 -5.353 1.00 0.00 H new ATOM 0 HB2 ALA A 49 21.394 6.720 -4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 49 19.841 6.380 -5.391 1.00 0.00 H new ATOM 648 N GLU A 50 17.281 7.476 -3.049 1.00 0.00 N ATOM 649 CA GLU A 50 15.919 7.980 -3.196 1.00 0.00 C ATOM 650 C GLU A 50 15.492 7.988 -4.661 1.00 0.00 C ATOM 651 O GLU A 50 15.083 9.019 -5.195 1.00 0.00 O ATOM 652 CB GLU A 50 15.808 9.388 -2.607 1.00 0.00 C ATOM 653 CG GLU A 50 14.884 9.472 -1.403 1.00 0.00 C ATOM 654 CD GLU A 50 15.547 10.119 -0.204 1.00 0.00 C ATOM 655 OE1 GLU A 50 16.070 11.244 -0.350 1.00 0.00 O ATOM 656 OE2 GLU A 50 15.544 9.502 0.882 1.00 0.00 O ATOM 0 H GLU A 50 17.376 6.715 -2.376 1.00 0.00 H new ATOM 0 HA GLU A 50 15.251 7.313 -2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 50 16.801 9.731 -2.317 1.00 0.00 H new ATOM 0 HB3 GLU A 50 15.448 10.069 -3.379 1.00 0.00 H new ATOM 0 HG2 GLU A 50 13.994 10.040 -1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 50 14.553 8.469 -1.133 1.00 0.00 H new ATOM 663 N GLY A 51 15.590 6.828 -5.304 1.00 0.00 N ATOM 664 CA GLY A 51 15.211 6.719 -6.701 1.00 0.00 C ATOM 665 C GLY A 51 15.018 5.280 -7.137 1.00 0.00 C ATOM 666 O GLY A 51 13.927 4.892 -7.555 1.00 0.00 O ATOM 0 H GLY A 51 15.925 5.962 -4.882 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.288 7.273 -6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.978 7.184 -7.320 1.00 0.00 H new ATOM 670 N GLN A 52 16.082 4.489 -7.040 1.00 0.00 N ATOM 671 CA GLN A 52 16.029 3.083 -7.428 1.00 0.00 C ATOM 672 C GLN A 52 16.020 2.180 -6.199 1.00 0.00 C ATOM 673 O GLN A 52 16.120 2.655 -5.067 1.00 0.00 O ATOM 674 CB GLN A 52 17.221 2.736 -8.321 1.00 0.00 C ATOM 675 CG GLN A 52 16.820 2.173 -9.674 1.00 0.00 C ATOM 676 CD GLN A 52 17.424 2.948 -10.829 1.00 0.00 C ATOM 677 OE1 GLN A 52 16.741 3.728 -11.492 1.00 0.00 O ATOM 678 NE2 GLN A 52 18.712 2.736 -11.076 1.00 0.00 N ATOM 0 H GLN A 52 16.991 4.797 -6.696 1.00 0.00 H new ATOM 0 HA GLN A 52 15.106 2.918 -7.984 1.00 0.00 H new ATOM 0 HB2 GLN A 52 17.824 3.631 -8.473 1.00 0.00 H new ATOM 0 HB3 GLN A 52 17.851 2.011 -7.807 1.00 0.00 H new ATOM 0 HG2 GLN A 52 17.133 1.131 -9.737 1.00 0.00 H new ATOM 0 HG3 GLN A 52 15.734 2.185 -9.761 1.00 0.00 H new ATOM 0 HE21 GLN A 52 19.240 2.080 -10.501 1.00 0.00 H new ATOM 0 HE22 GLN A 52 19.173 3.229 -11.841 1.00 0.00 H new ATOM 687 N CYS A 53 15.901 0.875 -6.428 1.00 0.00 N ATOM 688 CA CYS A 53 15.880 -0.093 -5.336 1.00 0.00 C ATOM 689 C CYS A 53 17.110 -0.996 -5.381 1.00 0.00 C ATOM 690 O CYS A 53 17.476 -1.513 -6.437 1.00 0.00 O ATOM 691 CB CYS A 53 14.608 -0.943 -5.401 1.00 0.00 C ATOM 692 SG CYS A 53 13.062 0.022 -5.413 1.00 0.00 S ATOM 0 H CYS A 53 15.818 0.464 -7.358 1.00 0.00 H new ATOM 0 HA CYS A 53 15.892 0.460 -4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 53 14.644 -1.562 -6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 53 14.593 -1.620 -4.547 1.00 0.00 H new ATOM 697 N GLN A 54 17.742 -1.183 -4.225 1.00 0.00 N ATOM 698 CA GLN A 54 18.929 -2.024 -4.124 1.00 0.00 C ATOM 699 C GLN A 54 18.668 -3.217 -3.210 1.00 0.00 C ATOM 700 O GLN A 54 17.549 -3.415 -2.740 1.00 0.00 O ATOM 701 CB GLN A 54 20.110 -1.210 -3.594 1.00 0.00 C ATOM 702 CG GLN A 54 21.411 -1.480 -4.330 1.00 0.00 C ATOM 703 CD GLN A 54 22.566 -1.758 -3.388 1.00 0.00 C ATOM 704 OE1 GLN A 54 23.002 -0.878 -2.645 1.00 0.00 O ATOM 705 NE2 GLN A 54 23.068 -2.987 -3.415 1.00 0.00 N ATOM 0 H GLN A 54 17.450 -0.762 -3.343 1.00 0.00 H new ATOM 0 HA GLN A 54 19.171 -2.395 -5.120 1.00 0.00 H new ATOM 0 HB2 GLN A 54 19.873 -0.149 -3.669 1.00 0.00 H new ATOM 0 HB3 GLN A 54 20.248 -1.431 -2.536 1.00 0.00 H new ATOM 0 HG2 GLN A 54 21.277 -2.332 -4.996 1.00 0.00 H new ATOM 0 HG3 GLN A 54 21.655 -0.621 -4.955 1.00 0.00 H new ATOM 0 HE21 GLN A 54 22.675 -3.685 -4.047 1.00 0.00 H new ATOM 0 HE22 GLN A 54 23.846 -3.233 -2.804 1.00 0.00 H new ATOM 714 N LYS A 55 19.706 -4.010 -2.961 1.00 0.00 N ATOM 715 CA LYS A 55 19.578 -5.182 -2.102 1.00 0.00 C ATOM 716 C LYS A 55 20.205 -4.930 -0.734 1.00 0.00 C ATOM 717 O LYS A 55 21.369 -5.262 -0.508 1.00 0.00 O ATOM 718 CB LYS A 55 20.226 -6.402 -2.762 1.00 0.00 C ATOM 719 CG LYS A 55 19.750 -7.731 -2.193 1.00 0.00 C ATOM 720 CD LYS A 55 18.254 -7.923 -2.394 1.00 0.00 C ATOM 721 CE LYS A 55 17.828 -9.351 -2.093 1.00 0.00 C ATOM 722 NZ LYS A 55 17.848 -9.641 -0.633 1.00 0.00 N ATOM 0 H LYS A 55 20.641 -3.863 -3.340 1.00 0.00 H new ATOM 0 HA LYS A 55 18.516 -5.380 -1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 55 20.017 -6.379 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 55 21.308 -6.334 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 55 20.290 -8.547 -2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 55 19.984 -7.777 -1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 55 17.708 -7.236 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 55 17.989 -7.672 -3.421 1.00 0.00 H new ATOM 0 HE2 LYS A 55 16.824 -9.520 -2.483 1.00 0.00 H new ATOM 0 HE3 LYS A 55 18.492 -10.044 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 17.551 -10.624 -0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 18.811 -9.505 -0.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 17.196 -8.997 -0.142 1.00 0.00 H new TER 736 LYS A 55