USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 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 Single : A 1 VAL N :NH3+ -127:sc= -1.19 (180deg=-1.59) USER MOD Single : A 2 ASN : amide:sc= -0.0372 X(o=-0.037,f=-0.5) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0381 K(o=-0.038,f=-0.94) USER MOD Single : A 8 SER OG : rot 2:sc= 1.95 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -58:sc= 0.612 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.556 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.972 K(o=-0.97,f=-3.8!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 111:sc= 0.801 USER MOD Single : A 31 ASN : amide:sc=-0.00186 X(o=-0.0019,f=0) USER MOD Single : A 32 SER OG : rot 85:sc= 1.27 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 85:sc= 1.27 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.319 0.312 9.168 1.00 0.00 N ATOM 2 CA VAL A 1 -3.627 0.812 8.797 1.00 0.00 C ATOM 3 C VAL A 1 -4.705 -0.122 9.330 1.00 0.00 C ATOM 4 O VAL A 1 -4.763 -0.383 10.530 1.00 0.00 O ATOM 5 CB VAL A 1 -3.715 0.926 7.277 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.585 1.816 6.768 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.589 -0.462 6.655 1.00 0.00 C ATOM 0 H1 VAL A 1 -1.783 1.064 9.647 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.427 -0.500 9.809 1.00 0.00 H new ATOM 0 H3 VAL A 1 -1.807 0.013 8.314 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.780 1.800 9.232 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.675 1.363 7.000 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.647 1.898 5.683 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.674 2.807 7.212 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.625 1.379 7.045 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -3.652 -0.381 5.570 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.629 -0.899 6.932 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.396 -1.098 7.019 1.00 0.00 H new ATOM 17 N ASN A 2 -5.554 -0.621 8.430 1.00 0.00 N ATOM 18 CA ASN A 2 -6.641 -1.527 8.799 1.00 0.00 C ATOM 19 C ASN A 2 -7.795 -0.779 9.454 1.00 0.00 C ATOM 20 O ASN A 2 -8.921 -0.805 8.958 1.00 0.00 O ATOM 21 CB ASN A 2 -6.142 -2.644 9.722 1.00 0.00 C ATOM 22 CG ASN A 2 -6.701 -4.001 9.332 1.00 0.00 C ATOM 23 OD1 ASN A 2 -7.804 -4.100 8.791 1.00 0.00 O ATOM 24 ND2 ASN A 2 -5.939 -5.056 9.595 1.00 0.00 N ATOM 0 H ASN A 2 -5.508 -0.410 7.433 1.00 0.00 H new ATOM 0 HA ASN A 2 -7.009 -1.978 7.877 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -5.053 -2.679 9.692 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -6.425 -2.418 10.750 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.261 -5.992 9.348 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.032 -4.931 10.044 1.00 0.00 H new ATOM 31 N TYR A 3 -7.511 -0.121 10.573 1.00 0.00 N ATOM 32 CA TYR A 3 -8.526 0.631 11.303 1.00 0.00 C ATOM 33 C TYR A 3 -9.608 -0.298 11.850 1.00 0.00 C ATOM 34 O TYR A 3 -10.416 -0.835 11.093 1.00 0.00 O ATOM 35 CB TYR A 3 -9.164 1.686 10.401 1.00 0.00 C ATOM 36 CG TYR A 3 -8.512 3.047 10.502 1.00 0.00 C ATOM 37 CD1 TYR A 3 -7.139 3.195 10.349 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.269 4.182 10.758 1.00 0.00 C ATOM 39 CE1 TYR A 3 -6.540 4.436 10.449 1.00 0.00 C ATOM 40 CE2 TYR A 3 -8.678 5.426 10.858 1.00 0.00 C ATOM 41 CZ TYR A 3 -7.314 5.548 10.702 1.00 0.00 C ATOM 42 OH TYR A 3 -6.721 6.785 10.800 1.00 0.00 O ATOM 0 H TYR A 3 -6.583 -0.093 10.996 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.034 1.126 12.140 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -9.115 1.345 9.367 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -10.220 1.779 10.656 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.530 2.326 10.149 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.338 4.091 10.881 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.471 4.534 10.330 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.282 6.299 11.057 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.406 7.463 10.980 1.00 0.00 H new ATOM 52 N GLY A 4 -9.621 -0.471 13.166 1.00 0.00 N ATOM 53 CA GLY A 4 -10.614 -1.323 13.807 1.00 0.00 C ATOM 54 C GLY A 4 -11.601 -0.511 14.619 1.00 0.00 C ATOM 55 O GLY A 4 -11.517 -0.472 15.845 1.00 0.00 O ATOM 0 H GLY A 4 -8.958 -0.035 13.807 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.149 -1.895 13.048 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.114 -2.043 14.455 1.00 0.00 H new ATOM 59 N ASN A 5 -12.529 0.143 13.932 1.00 0.00 N ATOM 60 CA ASN A 5 -13.526 0.968 14.599 1.00 0.00 C ATOM 61 C ASN A 5 -14.688 1.263 13.667 1.00 0.00 C ATOM 62 O ASN A 5 -15.850 1.024 14.000 1.00 0.00 O ATOM 63 CB ASN A 5 -12.906 2.281 15.052 1.00 0.00 C ATOM 64 CG ASN A 5 -13.733 2.978 16.109 1.00 0.00 C ATOM 65 OD1 ASN A 5 -14.326 2.332 16.970 1.00 0.00 O ATOM 66 ND2 ASN A 5 -13.781 4.302 16.043 1.00 0.00 N ATOM 0 H ASN A 5 -12.611 0.118 12.916 1.00 0.00 H new ATOM 0 HA ASN A 5 -13.892 0.418 15.466 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -11.907 2.091 15.444 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -12.791 2.941 14.192 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -14.327 4.827 16.726 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -13.272 4.795 15.310 1.00 0.00 H new ATOM 73 N GLY A 6 -14.354 1.812 12.507 1.00 0.00 N ATOM 74 CA GLY A 6 -15.344 2.171 11.534 1.00 0.00 C ATOM 75 C GLY A 6 -15.088 3.565 11.006 1.00 0.00 C ATOM 76 O GLY A 6 -15.402 4.554 11.664 1.00 0.00 O ATOM 0 H GLY A 6 -13.394 2.015 12.227 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -15.330 1.456 10.711 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -16.337 2.122 11.982 1.00 0.00 H new ATOM 80 N VAL A 7 -14.535 3.636 9.815 1.00 0.00 N ATOM 81 CA VAL A 7 -14.247 4.919 9.190 1.00 0.00 C ATOM 82 C VAL A 7 -15.479 5.399 8.450 1.00 0.00 C ATOM 83 O VAL A 7 -15.761 6.599 8.401 1.00 0.00 O ATOM 84 CB VAL A 7 -13.075 4.824 8.197 1.00 0.00 C ATOM 85 CG1 VAL A 7 -11.773 4.607 8.946 1.00 0.00 C ATOM 86 CG2 VAL A 7 -13.313 3.716 7.171 1.00 0.00 C ATOM 0 H VAL A 7 -14.274 2.824 9.256 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.968 5.619 9.977 1.00 0.00 H new ATOM 0 HB VAL A 7 -13.006 5.765 7.651 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.950 4.541 8.234 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.600 5.442 9.624 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.832 3.681 9.518 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.470 3.671 6.482 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.413 2.760 7.685 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -14.226 3.926 6.614 1.00 0.00 H new ATOM 96 N SER A 8 -16.233 4.442 7.919 1.00 0.00 N ATOM 97 CA SER A 8 -17.465 4.734 7.203 1.00 0.00 C ATOM 98 C SER A 8 -17.237 5.789 6.130 1.00 0.00 C ATOM 99 O SER A 8 -17.027 6.964 6.430 1.00 0.00 O ATOM 100 CB SER A 8 -18.549 5.204 8.179 1.00 0.00 C ATOM 101 OG SER A 8 -18.314 6.534 8.606 1.00 0.00 O ATOM 0 H SER A 8 -16.007 3.449 7.973 1.00 0.00 H new ATOM 0 HA SER A 8 -17.797 3.817 6.716 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.526 5.141 7.699 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.575 4.541 9.044 1.00 0.00 H new ATOM 0 HG SER A 8 -17.515 6.884 8.160 1.00 0.00 H new ATOM 107 N CYS A 9 -17.296 5.371 4.875 1.00 0.00 N ATOM 108 CA CYS A 9 -17.107 6.290 3.767 1.00 0.00 C ATOM 109 C CYS A 9 -18.444 6.804 3.275 1.00 0.00 C ATOM 110 O CYS A 9 -19.496 6.289 3.649 1.00 0.00 O ATOM 111 CB CYS A 9 -16.361 5.609 2.616 1.00 0.00 C ATOM 112 SG CYS A 9 -14.547 5.617 2.799 1.00 0.00 S ATOM 0 H CYS A 9 -17.473 4.405 4.600 1.00 0.00 H new ATOM 0 HA CYS A 9 -16.509 7.129 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -16.703 4.577 2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -16.624 6.106 1.682 1.00 0.00 H new ATOM 117 N SER A 10 -18.400 7.799 2.407 1.00 0.00 N ATOM 118 CA SER A 10 -19.619 8.361 1.850 1.00 0.00 C ATOM 119 C SER A 10 -19.899 7.777 0.471 1.00 0.00 C ATOM 120 O SER A 10 -21.013 7.331 0.189 1.00 0.00 O ATOM 121 CB SER A 10 -19.509 9.882 1.764 1.00 0.00 C ATOM 122 OG SER A 10 -20.565 10.422 0.989 1.00 0.00 O ATOM 0 H SER A 10 -17.539 8.233 2.074 1.00 0.00 H new ATOM 0 HA SER A 10 -20.448 8.104 2.509 1.00 0.00 H new ATOM 0 HB2 SER A 10 -19.533 10.310 2.766 1.00 0.00 H new ATOM 0 HB3 SER A 10 -18.551 10.157 1.323 1.00 0.00 H new ATOM 0 HG SER A 10 -20.476 11.397 0.949 1.00 0.00 H new ATOM 128 N LYS A 11 -18.883 7.789 -0.388 1.00 0.00 N ATOM 129 CA LYS A 11 -19.019 7.274 -1.749 1.00 0.00 C ATOM 130 C LYS A 11 -18.986 5.743 -1.840 1.00 0.00 C ATOM 131 O LYS A 11 -19.207 5.196 -2.916 1.00 0.00 O ATOM 132 CB LYS A 11 -17.923 7.857 -2.644 1.00 0.00 C ATOM 133 CG LYS A 11 -18.324 7.929 -4.110 1.00 0.00 C ATOM 134 CD LYS A 11 -17.237 8.557 -4.967 1.00 0.00 C ATOM 135 CE LYS A 11 -17.835 9.313 -6.144 1.00 0.00 C ATOM 136 NZ LYS A 11 -18.262 10.687 -5.763 1.00 0.00 N ATOM 0 H LYS A 11 -17.955 8.150 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 11 -20.005 7.588 -2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.670 8.858 -2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.023 7.249 -2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -18.540 6.925 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -19.242 8.508 -4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.639 9.237 -4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.565 7.781 -5.333 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.102 9.371 -6.948 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.691 8.761 -6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.664 11.168 -6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.981 10.632 -5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.440 11.222 -5.416 1.00 0.00 H new ATOM 150 N THR A 12 -18.673 5.059 -0.738 1.00 0.00 N ATOM 151 CA THR A 12 -18.595 3.590 -0.738 1.00 0.00 C ATOM 152 C THR A 12 -17.684 3.077 -1.853 1.00 0.00 C ATOM 153 O THR A 12 -18.056 2.176 -2.607 1.00 0.00 O ATOM 154 CB THR A 12 -19.979 2.936 -0.851 1.00 0.00 C ATOM 155 OG1 THR A 12 -19.863 1.528 -0.748 1.00 0.00 O ATOM 156 CG2 THR A 12 -20.702 3.233 -2.148 1.00 0.00 C ATOM 0 H THR A 12 -18.470 5.492 0.163 1.00 0.00 H new ATOM 0 HA THR A 12 -18.166 3.307 0.223 1.00 0.00 H new ATOM 0 HB THR A 12 -20.561 3.363 -0.034 1.00 0.00 H new ATOM 0 HG1 THR A 12 -19.271 1.196 -1.455 1.00 0.00 H new ATOM 0 HG21 THR A 12 -21.671 2.734 -2.147 1.00 0.00 H new ATOM 0 HG22 THR A 12 -20.848 4.309 -2.245 1.00 0.00 H new ATOM 0 HG23 THR A 12 -20.108 2.870 -2.987 1.00 0.00 H new ATOM 164 N LYS A 13 -16.501 3.666 -1.959 1.00 0.00 N ATOM 165 CA LYS A 13 -15.539 3.276 -2.984 1.00 0.00 C ATOM 166 C LYS A 13 -14.138 3.712 -2.576 1.00 0.00 C ATOM 167 O LYS A 13 -13.348 4.174 -3.399 1.00 0.00 O ATOM 168 CB LYS A 13 -15.907 3.889 -4.338 1.00 0.00 C ATOM 169 CG LYS A 13 -15.576 3.003 -5.526 1.00 0.00 C ATOM 170 CD LYS A 13 -16.301 3.468 -6.782 1.00 0.00 C ATOM 171 CE LYS A 13 -15.328 3.952 -7.847 1.00 0.00 C ATOM 172 NZ LYS A 13 -15.856 5.132 -8.585 1.00 0.00 N ATOM 0 H LYS A 13 -16.183 4.417 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 13 -15.562 2.191 -3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -16.975 4.109 -4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -15.385 4.839 -4.449 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.500 3.012 -5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -15.854 1.973 -5.303 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -16.899 2.649 -7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.991 4.272 -6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.378 4.211 -7.380 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.128 3.144 -8.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.164 5.431 -9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.750 4.878 -9.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.023 5.912 -7.918 1.00 0.00 H new ATOM 186 N CYS A 14 -13.846 3.570 -1.290 1.00 0.00 N ATOM 187 CA CYS A 14 -12.552 3.955 -0.753 1.00 0.00 C ATOM 188 C CYS A 14 -11.563 2.798 -0.827 1.00 0.00 C ATOM 189 O CYS A 14 -10.583 2.854 -1.569 1.00 0.00 O ATOM 190 CB CYS A 14 -12.720 4.408 0.693 1.00 0.00 C ATOM 191 SG CYS A 14 -13.863 5.814 0.899 1.00 0.00 S ATOM 0 H CYS A 14 -14.492 3.189 -0.599 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.155 4.775 -1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.082 3.568 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.744 4.684 1.093 1.00 0.00 H new ATOM 196 N SER A 15 -11.835 1.748 -0.063 1.00 0.00 N ATOM 197 CA SER A 15 -10.976 0.567 -0.045 1.00 0.00 C ATOM 198 C SER A 15 -11.673 -0.620 -0.708 1.00 0.00 C ATOM 199 O SER A 15 -12.839 -0.532 -1.093 1.00 0.00 O ATOM 200 CB SER A 15 -10.613 0.212 1.399 1.00 0.00 C ATOM 201 OG SER A 15 -10.102 -1.106 1.489 1.00 0.00 O ATOM 0 H SER A 15 -12.645 1.688 0.554 1.00 0.00 H new ATOM 0 HA SER A 15 -10.068 0.792 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.873 0.918 1.775 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.495 0.307 2.032 1.00 0.00 H new ATOM 0 HG SER A 15 -9.877 -1.306 2.421 1.00 0.00 H new ATOM 207 N VAL A 16 -10.953 -1.729 -0.845 1.00 0.00 N ATOM 208 CA VAL A 16 -11.506 -2.926 -1.461 1.00 0.00 C ATOM 209 C VAL A 16 -10.637 -4.144 -1.151 1.00 0.00 C ATOM 210 O VAL A 16 -10.505 -5.057 -1.967 1.00 0.00 O ATOM 211 CB VAL A 16 -11.649 -2.755 -2.990 1.00 0.00 C ATOM 212 CG1 VAL A 16 -10.291 -2.541 -3.642 1.00 0.00 C ATOM 213 CG2 VAL A 16 -12.373 -3.949 -3.602 1.00 0.00 C ATOM 0 H VAL A 16 -9.985 -1.822 -0.537 1.00 0.00 H new ATOM 0 HA VAL A 16 -12.499 -3.084 -1.040 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.251 -1.866 -3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -10.419 -2.423 -4.718 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.828 -1.644 -3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.653 -3.402 -3.444 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -12.463 -3.807 -4.679 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.808 -4.859 -3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -13.367 -4.035 -3.164 1.00 0.00 H new ATOM 223 N ASN A 17 -10.048 -4.145 0.042 1.00 0.00 N ATOM 224 CA ASN A 17 -9.193 -5.243 0.485 1.00 0.00 C ATOM 225 C ASN A 17 -7.908 -5.316 -0.334 1.00 0.00 C ATOM 226 O ASN A 17 -6.826 -5.002 0.162 1.00 0.00 O ATOM 227 CB ASN A 17 -9.948 -6.575 0.410 1.00 0.00 C ATOM 228 CG ASN A 17 -10.128 -7.212 1.775 1.00 0.00 C ATOM 229 OD1 ASN A 17 -9.297 -8.003 2.219 1.00 0.00 O ATOM 230 ND2 ASN A 17 -11.217 -6.862 2.448 1.00 0.00 N ATOM 0 H ASN A 17 -10.148 -3.392 0.723 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.918 -5.051 1.522 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.925 -6.411 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -9.406 -7.261 -0.240 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.392 -7.253 3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -11.879 -6.202 2.040 1.00 0.00 H new ATOM 237 N TRP A 18 -8.026 -5.742 -1.588 1.00 0.00 N ATOM 238 CA TRP A 18 -6.866 -5.874 -2.471 1.00 0.00 C ATOM 239 C TRP A 18 -6.046 -4.578 -2.524 1.00 0.00 C ATOM 240 O TRP A 18 -4.864 -4.600 -2.864 1.00 0.00 O ATOM 241 CB TRP A 18 -7.318 -6.261 -3.886 1.00 0.00 C ATOM 242 CG TRP A 18 -6.585 -7.447 -4.435 1.00 0.00 C ATOM 243 CD1 TRP A 18 -5.348 -7.448 -5.008 1.00 0.00 C ATOM 244 CD2 TRP A 18 -7.039 -8.806 -4.457 1.00 0.00 C ATOM 245 NE1 TRP A 18 -5.001 -8.724 -5.380 1.00 0.00 N ATOM 246 CE2 TRP A 18 -6.024 -9.574 -5.053 1.00 0.00 C ATOM 247 CE3 TRP A 18 -8.203 -9.447 -4.027 1.00 0.00 C ATOM 248 CZ2 TRP A 18 -6.137 -10.950 -5.232 1.00 0.00 C ATOM 249 CZ3 TRP A 18 -8.315 -10.813 -4.205 1.00 0.00 C ATOM 250 CH2 TRP A 18 -7.287 -11.552 -4.802 1.00 0.00 C ATOM 0 H TRP A 18 -8.913 -6.003 -2.018 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.230 -6.660 -2.064 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.386 -6.476 -3.873 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.172 -5.411 -4.553 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.731 -6.573 -5.149 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.125 -8.994 -5.827 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -9.001 -8.886 -3.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.345 -11.521 -5.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -9.211 -11.319 -3.878 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.404 -12.618 -4.925 1.00 0.00 H new ATOM 261 N GLY A 19 -6.679 -3.453 -2.200 1.00 0.00 N ATOM 262 CA GLY A 19 -5.987 -2.174 -2.236 1.00 0.00 C ATOM 263 C GLY A 19 -4.755 -2.140 -1.351 1.00 0.00 C ATOM 264 O GLY A 19 -3.636 -1.962 -1.836 1.00 0.00 O ATOM 0 H GLY A 19 -7.657 -3.403 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.696 -1.954 -3.263 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.673 -1.387 -1.924 1.00 0.00 H new ATOM 268 N GLN A 20 -4.960 -2.297 -0.048 1.00 0.00 N ATOM 269 CA GLN A 20 -3.856 -2.273 0.905 1.00 0.00 C ATOM 270 C GLN A 20 -2.894 -3.424 0.637 1.00 0.00 C ATOM 271 O GLN A 20 -1.691 -3.312 0.873 1.00 0.00 O ATOM 272 CB GLN A 20 -4.392 -2.351 2.337 1.00 0.00 C ATOM 273 CG GLN A 20 -5.375 -1.242 2.679 1.00 0.00 C ATOM 274 CD GLN A 20 -4.690 0.073 2.999 1.00 0.00 C ATOM 275 OE1 GLN A 20 -3.740 0.472 2.324 1.00 0.00 O ATOM 276 NE2 GLN A 20 -5.168 0.754 4.034 1.00 0.00 N ATOM 0 H GLN A 20 -5.878 -2.442 0.372 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.314 -1.335 0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.880 -3.315 2.482 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.554 -2.310 3.033 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.057 -1.097 1.841 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.979 -1.549 3.533 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.957 0.386 4.566 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.746 1.645 4.297 1.00 0.00 H new ATOM 285 N ALA A 21 -3.433 -4.526 0.132 1.00 0.00 N ATOM 286 CA ALA A 21 -2.632 -5.701 -0.183 1.00 0.00 C ATOM 287 C ALA A 21 -1.604 -5.403 -1.267 1.00 0.00 C ATOM 288 O ALA A 21 -0.402 -5.434 -1.012 1.00 0.00 O ATOM 289 CB ALA A 21 -3.540 -6.845 -0.607 1.00 0.00 C ATOM 0 H ALA A 21 -4.428 -4.630 -0.069 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.085 -5.991 0.714 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.936 -7.721 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.227 -7.084 0.205 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.109 -6.550 -1.489 1.00 0.00 H new ATOM 295 N PHE A 22 -2.069 -5.103 -2.475 1.00 0.00 N ATOM 296 CA PHE A 22 -1.163 -4.838 -3.589 1.00 0.00 C ATOM 297 C PHE A 22 -0.133 -3.775 -3.278 1.00 0.00 C ATOM 298 O PHE A 22 1.007 -3.907 -3.701 1.00 0.00 O ATOM 299 CB PHE A 22 -1.907 -4.399 -4.859 1.00 0.00 C ATOM 300 CG PHE A 22 -1.031 -4.361 -6.085 1.00 0.00 C ATOM 301 CD1 PHE A 22 -0.187 -5.409 -6.387 1.00 0.00 C ATOM 302 CD2 PHE A 22 -1.035 -3.261 -6.908 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.627 -5.357 -7.490 1.00 0.00 C ATOM 304 CE2 PHE A 22 -0.227 -3.202 -8.011 1.00 0.00 C ATOM 305 CZ PHE A 22 0.610 -4.249 -8.306 1.00 0.00 C ATOM 0 H PHE A 22 -3.060 -5.037 -2.708 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.662 -5.792 -3.756 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.739 -5.080 -5.037 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.335 -3.410 -4.697 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.167 -6.280 -5.748 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.686 -2.430 -6.681 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.281 -6.186 -7.718 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.248 -2.331 -8.650 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.252 -4.204 -9.174 1.00 0.00 H new ATOM 315 N GLN A 23 -0.541 -2.685 -2.618 1.00 0.00 N ATOM 316 CA GLN A 23 0.388 -1.589 -2.334 1.00 0.00 C ATOM 317 C GLN A 23 1.442 -2.016 -1.323 1.00 0.00 C ATOM 318 O GLN A 23 2.598 -1.611 -1.418 1.00 0.00 O ATOM 319 CB GLN A 23 -0.350 -0.345 -1.820 1.00 0.00 C ATOM 320 CG GLN A 23 0.190 0.969 -2.375 1.00 0.00 C ATOM 321 CD GLN A 23 -0.815 2.102 -2.282 1.00 0.00 C ATOM 322 OE1 GLN A 23 -1.922 2.012 -2.814 1.00 0.00 O ATOM 323 NE2 GLN A 23 -0.432 3.181 -1.608 1.00 0.00 N ATOM 0 H GLN A 23 -1.491 -2.540 -2.276 1.00 0.00 H new ATOM 0 HA GLN A 23 0.880 -1.334 -3.273 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.406 -0.429 -2.077 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.287 -0.321 -0.732 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.093 1.245 -1.831 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.477 0.828 -3.417 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.494 3.214 -1.182 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.064 3.976 -1.516 1.00 0.00 H new ATOM 332 N GLU A 24 1.038 -2.826 -0.355 1.00 0.00 N ATOM 333 CA GLU A 24 1.962 -3.307 0.661 1.00 0.00 C ATOM 334 C GLU A 24 2.892 -4.343 0.046 1.00 0.00 C ATOM 335 O GLU A 24 4.031 -4.517 0.476 1.00 0.00 O ATOM 336 CB GLU A 24 1.196 -3.918 1.835 1.00 0.00 C ATOM 337 CG GLU A 24 1.961 -3.889 3.146 1.00 0.00 C ATOM 338 CD GLU A 24 1.049 -3.716 4.344 1.00 0.00 C ATOM 339 OE1 GLU A 24 -0.125 -4.133 4.261 1.00 0.00 O ATOM 340 OE2 GLU A 24 1.508 -3.163 5.365 1.00 0.00 O ATOM 0 H GLU A 24 0.081 -3.163 -0.252 1.00 0.00 H new ATOM 0 HA GLU A 24 2.549 -2.468 1.035 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.255 -3.382 1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.944 -4.951 1.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.526 -4.815 3.254 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.685 -3.074 3.123 1.00 0.00 H new ATOM 347 N ARG A 25 2.382 -5.032 -0.969 1.00 0.00 N ATOM 348 CA ARG A 25 3.133 -6.060 -1.668 1.00 0.00 C ATOM 349 C ARG A 25 4.092 -5.454 -2.694 1.00 0.00 C ATOM 350 O ARG A 25 5.286 -5.746 -2.691 1.00 0.00 O ATOM 351 CB ARG A 25 2.157 -7.020 -2.357 1.00 0.00 C ATOM 352 CG ARG A 25 2.485 -8.482 -2.102 1.00 0.00 C ATOM 353 CD ARG A 25 2.083 -9.372 -3.270 1.00 0.00 C ATOM 354 NE ARG A 25 2.332 -10.786 -2.991 1.00 0.00 N ATOM 355 CZ ARG A 25 1.751 -11.788 -3.648 1.00 0.00 C ATOM 356 NH1 ARG A 25 0.888 -11.537 -4.625 1.00 0.00 N ATOM 357 NH2 ARG A 25 2.033 -13.045 -3.329 1.00 0.00 N ATOM 0 H ARG A 25 1.437 -4.891 -1.327 1.00 0.00 H new ATOM 0 HA ARG A 25 3.734 -6.604 -0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.145 -6.814 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.168 -6.832 -3.431 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.554 -8.586 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.973 -8.816 -1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.025 -9.226 -3.490 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.637 -9.075 -4.160 1.00 0.00 H new ATOM 0 HE ARG A 25 2.991 -11.019 -2.248 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.667 -10.573 -4.875 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.446 -12.308 -5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.696 -13.245 -2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.587 -13.811 -3.833 1.00 0.00 H new ATOM 371 N TYR A 26 3.553 -4.623 -3.584 1.00 0.00 N ATOM 372 CA TYR A 26 4.344 -3.997 -4.649 1.00 0.00 C ATOM 373 C TYR A 26 5.251 -2.893 -4.134 1.00 0.00 C ATOM 374 O TYR A 26 6.458 -2.909 -4.379 1.00 0.00 O ATOM 375 CB TYR A 26 3.399 -3.476 -5.730 1.00 0.00 C ATOM 376 CG TYR A 26 3.033 -1.990 -5.694 1.00 0.00 C ATOM 377 CD1 TYR A 26 3.922 -1.007 -6.086 1.00 0.00 C ATOM 378 CD2 TYR A 26 1.764 -1.589 -5.321 1.00 0.00 C ATOM 379 CE1 TYR A 26 3.542 0.321 -6.105 1.00 0.00 C ATOM 380 CE2 TYR A 26 1.379 -0.280 -5.329 1.00 0.00 C ATOM 381 CZ TYR A 26 2.268 0.676 -5.729 1.00 0.00 C ATOM 382 OH TYR A 26 1.887 2.000 -5.748 1.00 0.00 O ATOM 0 H TYR A 26 2.566 -4.365 -3.591 1.00 0.00 H new ATOM 0 HA TYR A 26 5.006 -4.754 -5.071 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.849 -3.688 -6.700 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.475 -4.051 -5.674 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.925 -1.280 -6.381 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.051 -2.339 -5.012 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.245 1.080 -6.415 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.381 -0.003 -5.022 1.00 0.00 H new ATOM 0 HH TYR A 26 0.955 2.076 -5.454 1.00 0.00 H new ATOM 392 N THR A 27 4.674 -1.929 -3.433 1.00 0.00 N ATOM 393 CA THR A 27 5.456 -0.829 -2.903 1.00 0.00 C ATOM 394 C THR A 27 6.566 -1.344 -1.998 1.00 0.00 C ATOM 395 O THR A 27 7.594 -0.696 -1.838 1.00 0.00 O ATOM 396 CB THR A 27 4.572 0.158 -2.147 1.00 0.00 C ATOM 397 OG1 THR A 27 3.310 0.290 -2.772 1.00 0.00 O ATOM 398 CG2 THR A 27 5.185 1.535 -2.049 1.00 0.00 C ATOM 0 H THR A 27 3.677 -1.888 -3.221 1.00 0.00 H new ATOM 0 HA THR A 27 5.909 -0.306 -3.745 1.00 0.00 H new ATOM 0 HB THR A 27 4.465 -0.254 -1.143 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.620 -0.114 -2.205 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.512 2.195 -1.501 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.138 1.472 -1.524 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.348 1.933 -3.051 1.00 0.00 H new ATOM 406 N ALA A 28 6.371 -2.520 -1.420 1.00 0.00 N ATOM 407 CA ALA A 28 7.388 -3.098 -0.557 1.00 0.00 C ATOM 408 C ALA A 28 8.503 -3.718 -1.390 1.00 0.00 C ATOM 409 O ALA A 28 9.666 -3.705 -0.992 1.00 0.00 O ATOM 410 CB ALA A 28 6.780 -4.133 0.378 1.00 0.00 C ATOM 0 H ALA A 28 5.530 -3.086 -1.531 1.00 0.00 H new ATOM 0 HA ALA A 28 7.813 -2.300 0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.560 -4.552 1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.020 -3.660 1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.324 -4.930 -0.209 1.00 0.00 H new ATOM 416 N GLY A 29 8.135 -4.257 -2.551 1.00 0.00 N ATOM 417 CA GLY A 29 9.113 -4.880 -3.430 1.00 0.00 C ATOM 418 C GLY A 29 9.841 -3.872 -4.305 1.00 0.00 C ATOM 419 O GLY A 29 11.054 -3.966 -4.490 1.00 0.00 O ATOM 0 H GLY A 29 7.176 -4.274 -2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.840 -5.425 -2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.612 -5.611 -4.065 1.00 0.00 H new ATOM 423 N ILE A 30 9.097 -2.914 -4.855 1.00 0.00 N ATOM 424 CA ILE A 30 9.675 -1.893 -5.731 1.00 0.00 C ATOM 425 C ILE A 30 10.611 -0.961 -4.958 1.00 0.00 C ATOM 426 O ILE A 30 11.685 -0.586 -5.431 1.00 0.00 O ATOM 427 CB ILE A 30 8.574 -1.054 -6.409 1.00 0.00 C ATOM 428 CG1 ILE A 30 9.189 -0.067 -7.403 1.00 0.00 C ATOM 429 CG2 ILE A 30 7.748 -0.319 -5.366 1.00 0.00 C ATOM 430 CD1 ILE A 30 9.829 -0.735 -8.601 1.00 0.00 C ATOM 0 H ILE A 30 8.092 -2.822 -4.710 1.00 0.00 H new ATOM 0 HA ILE A 30 10.248 -2.418 -6.495 1.00 0.00 H new ATOM 0 HB ILE A 30 7.915 -1.727 -6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.415 0.617 -7.749 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.939 0.534 -6.889 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.975 0.269 -5.862 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.281 -1.041 -4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.395 0.344 -4.791 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.244 0.025 -9.263 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.626 -1.398 -8.265 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.078 -1.314 -9.139 1.00 0.00 H new ATOM 442 N ASN A 31 10.203 -0.583 -3.757 1.00 0.00 N ATOM 443 CA ASN A 31 11.020 0.296 -2.941 1.00 0.00 C ATOM 444 C ASN A 31 12.226 -0.467 -2.411 1.00 0.00 C ATOM 445 O ASN A 31 13.345 0.041 -2.407 1.00 0.00 O ATOM 446 CB ASN A 31 10.204 0.875 -1.782 1.00 0.00 C ATOM 447 CG ASN A 31 10.631 2.284 -1.422 1.00 0.00 C ATOM 448 OD1 ASN A 31 11.761 2.514 -0.989 1.00 0.00 O ATOM 449 ND2 ASN A 31 9.725 3.239 -1.606 1.00 0.00 N ATOM 0 H ASN A 31 9.321 -0.868 -3.331 1.00 0.00 H new ATOM 0 HA ASN A 31 11.366 1.125 -3.559 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.147 0.876 -2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.311 0.232 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.954 4.208 -1.386 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.801 3.002 -1.967 1.00 0.00 H new ATOM 456 N SER A 32 11.997 -1.703 -1.985 1.00 0.00 N ATOM 457 CA SER A 32 13.077 -2.536 -1.470 1.00 0.00 C ATOM 458 C SER A 32 14.090 -2.858 -2.562 1.00 0.00 C ATOM 459 O SER A 32 15.279 -3.005 -2.289 1.00 0.00 O ATOM 460 CB SER A 32 12.524 -3.833 -0.874 1.00 0.00 C ATOM 461 OG SER A 32 11.787 -3.580 0.308 1.00 0.00 O ATOM 0 H SER A 32 11.080 -2.149 -1.986 1.00 0.00 H new ATOM 0 HA SER A 32 13.582 -1.974 -0.685 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.885 -4.329 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.346 -4.515 -0.654 1.00 0.00 H new ATOM 0 HG SER A 32 10.865 -3.345 0.074 1.00 0.00 H new ATOM 467 N PHE A 33 13.619 -2.947 -3.801 1.00 0.00 N ATOM 468 CA PHE A 33 14.495 -3.247 -4.930 1.00 0.00 C ATOM 469 C PHE A 33 15.582 -2.180 -5.046 1.00 0.00 C ATOM 470 O PHE A 33 16.747 -2.487 -5.300 1.00 0.00 O ATOM 471 CB PHE A 33 13.667 -3.345 -6.229 1.00 0.00 C ATOM 472 CG PHE A 33 14.208 -2.564 -7.404 1.00 0.00 C ATOM 473 CD1 PHE A 33 15.350 -2.974 -8.068 1.00 0.00 C ATOM 474 CD2 PHE A 33 13.565 -1.420 -7.844 1.00 0.00 C ATOM 475 CE1 PHE A 33 15.837 -2.257 -9.147 1.00 0.00 C ATOM 476 CE2 PHE A 33 14.045 -0.704 -8.918 1.00 0.00 C ATOM 477 CZ PHE A 33 15.181 -1.121 -9.571 1.00 0.00 C ATOM 0 H PHE A 33 12.638 -2.816 -4.050 1.00 0.00 H new ATOM 0 HA PHE A 33 14.981 -4.209 -4.765 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.594 -4.394 -6.515 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.654 -3.000 -6.021 1.00 0.00 H new ATOM 0 HD1 PHE A 33 15.868 -3.864 -7.741 1.00 0.00 H new ATOM 0 HD2 PHE A 33 12.673 -1.084 -7.337 1.00 0.00 H new ATOM 0 HE1 PHE A 33 16.730 -2.587 -9.656 1.00 0.00 H new ATOM 0 HE2 PHE A 33 13.529 0.186 -9.248 1.00 0.00 H new ATOM 0 HZ PHE A 33 15.558 -0.560 -10.413 1.00 0.00 H new ATOM 487 N VAL A 34 15.185 -0.931 -4.835 1.00 0.00 N ATOM 488 CA VAL A 34 16.117 0.192 -4.896 1.00 0.00 C ATOM 489 C VAL A 34 17.130 0.127 -3.768 1.00 0.00 C ATOM 490 O VAL A 34 18.329 -0.017 -4.001 1.00 0.00 O ATOM 491 CB VAL A 34 15.378 1.539 -4.833 1.00 0.00 C ATOM 492 CG1 VAL A 34 16.281 2.645 -5.345 1.00 0.00 C ATOM 493 CG2 VAL A 34 14.068 1.485 -5.620 1.00 0.00 C ATOM 0 H VAL A 34 14.223 -0.668 -4.620 1.00 0.00 H new ATOM 0 HA VAL A 34 16.638 0.118 -5.850 1.00 0.00 H new ATOM 0 HB VAL A 34 15.123 1.751 -3.795 1.00 0.00 H new ATOM 0 HG11 VAL A 34 15.752 3.597 -5.298 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.178 2.697 -4.728 1.00 0.00 H new ATOM 0 HG13 VAL A 34 16.562 2.437 -6.377 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.566 2.451 -5.558 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.280 1.252 -6.664 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.423 0.714 -5.200 1.00 0.00 H new ATOM 503 N SER A 35 16.647 0.226 -2.542 1.00 0.00 N ATOM 504 CA SER A 35 17.527 0.167 -1.382 1.00 0.00 C ATOM 505 C SER A 35 18.336 -1.126 -1.395 1.00 0.00 C ATOM 506 O SER A 35 19.500 -1.150 -0.992 1.00 0.00 O ATOM 507 CB SER A 35 16.720 0.259 -0.092 1.00 0.00 C ATOM 508 OG SER A 35 16.051 1.504 0.008 1.00 0.00 O ATOM 0 H SER A 35 15.658 0.347 -2.322 1.00 0.00 H new ATOM 0 HA SER A 35 18.211 1.014 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.992 -0.551 -0.057 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.382 0.130 0.764 1.00 0.00 H new ATOM 0 HG SER A 35 15.540 1.535 0.844 1.00 0.00 H new ATOM 514 N GLY A 36 17.715 -2.198 -1.880 1.00 0.00 N ATOM 515 CA GLY A 36 18.395 -3.477 -1.954 1.00 0.00 C ATOM 516 C GLY A 36 19.586 -3.414 -2.886 1.00 0.00 C ATOM 517 O GLY A 36 20.660 -3.922 -2.572 1.00 0.00 O ATOM 0 H GLY A 36 16.754 -2.203 -2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.725 -3.774 -0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 36 17.700 -4.241 -2.300 1.00 0.00 H new ATOM 521 N VAL A 37 19.393 -2.770 -4.035 1.00 0.00 N ATOM 522 CA VAL A 37 20.461 -2.625 -5.018 1.00 0.00 C ATOM 523 C VAL A 37 21.395 -1.489 -4.619 1.00 0.00 C ATOM 524 O VAL A 37 22.574 -1.487 -4.968 1.00 0.00 O ATOM 525 CB VAL A 37 19.900 -2.346 -6.432 1.00 0.00 C ATOM 526 CG1 VAL A 37 18.932 -3.441 -6.849 1.00 0.00 C ATOM 527 CG2 VAL A 37 19.228 -0.979 -6.502 1.00 0.00 C ATOM 0 H VAL A 37 18.508 -2.341 -4.307 1.00 0.00 H new ATOM 0 HA VAL A 37 21.010 -3.566 -5.042 1.00 0.00 H new ATOM 0 HB VAL A 37 20.738 -2.341 -7.129 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.548 -3.227 -7.846 1.00 0.00 H new ATOM 0 HG12 VAL A 37 19.450 -4.400 -6.858 1.00 0.00 H new ATOM 0 HG13 VAL A 37 18.103 -3.482 -6.142 1.00 0.00 H new ATOM 0 HG21 VAL A 37 18.844 -0.813 -7.509 1.00 0.00 H new ATOM 0 HG22 VAL A 37 18.404 -0.942 -5.789 1.00 0.00 H new ATOM 0 HG23 VAL A 37 19.954 -0.204 -6.258 1.00 0.00 H new ATOM 537 N ALA A 38 20.850 -0.520 -3.884 1.00 0.00 N ATOM 538 CA ALA A 38 21.620 0.634 -3.440 1.00 0.00 C ATOM 539 C ALA A 38 22.533 0.290 -2.264 1.00 0.00 C ATOM 540 O ALA A 38 23.531 0.970 -2.025 1.00 0.00 O ATOM 541 CB ALA A 38 20.675 1.765 -3.071 1.00 0.00 C ATOM 0 H ALA A 38 19.875 -0.515 -3.584 1.00 0.00 H new ATOM 0 HA ALA A 38 22.262 0.951 -4.262 1.00 0.00 H new ATOM 0 HB1 ALA A 38 21.252 2.628 -2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 38 20.079 2.040 -3.941 1.00 0.00 H new ATOM 0 HB3 ALA A 38 20.014 1.440 -2.267 1.00 0.00 H new ATOM 547 N SER A 39 22.194 -0.768 -1.533 1.00 0.00 N ATOM 548 CA SER A 39 22.995 -1.188 -0.387 1.00 0.00 C ATOM 549 C SER A 39 24.263 -1.906 -0.837 1.00 0.00 C ATOM 550 O SER A 39 25.344 -1.678 -0.292 1.00 0.00 O ATOM 551 CB SER A 39 22.178 -2.099 0.532 1.00 0.00 C ATOM 552 OG SER A 39 21.091 -1.399 1.110 1.00 0.00 O ATOM 0 H SER A 39 21.374 -1.348 -1.712 1.00 0.00 H new ATOM 0 HA SER A 39 23.284 -0.293 0.164 1.00 0.00 H new ATOM 0 HB2 SER A 39 21.805 -2.952 -0.035 1.00 0.00 H new ATOM 0 HB3 SER A 39 22.819 -2.495 1.319 1.00 0.00 H new ATOM 0 HG SER A 39 20.328 -1.414 0.495 1.00 0.00 H new ATOM 558 N GLY A 40 24.125 -2.772 -1.834 1.00 0.00 N ATOM 559 CA GLY A 40 25.270 -3.510 -2.337 1.00 0.00 C ATOM 560 C GLY A 40 26.077 -2.718 -3.347 1.00 0.00 C ATOM 561 O GLY A 40 27.302 -2.640 -3.249 1.00 0.00 O ATOM 0 H GLY A 40 23.243 -2.977 -2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 40 25.913 -3.789 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.927 -4.436 -2.798 1.00 0.00 H new ATOM 565 N ALA A 41 25.392 -2.132 -4.323 1.00 0.00 N ATOM 566 CA ALA A 41 26.057 -1.346 -5.358 1.00 0.00 C ATOM 567 C ALA A 41 26.591 -0.034 -4.794 1.00 0.00 C ATOM 568 O ALA A 41 27.792 0.228 -4.838 1.00 0.00 O ATOM 569 CB ALA A 41 25.104 -1.075 -6.513 1.00 0.00 C ATOM 0 H ALA A 41 24.378 -2.186 -4.420 1.00 0.00 H new ATOM 0 HA ALA A 41 26.903 -1.925 -5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 41 25.615 -0.488 -7.276 1.00 0.00 H new ATOM 0 HB2 ALA A 41 24.775 -2.021 -6.943 1.00 0.00 H new ATOM 0 HB3 ALA A 41 24.239 -0.521 -6.148 1.00 0.00 H new ATOM 575 N GLY A 42 25.688 0.791 -4.276 1.00 0.00 N ATOM 576 CA GLY A 42 26.087 2.069 -3.718 1.00 0.00 C ATOM 577 C GLY A 42 25.974 3.200 -4.721 1.00 0.00 C ATOM 578 O GLY A 42 26.881 4.023 -4.841 1.00 0.00 O ATOM 0 H GLY A 42 24.687 0.598 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 42 25.466 2.293 -2.851 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.116 2.002 -3.365 1.00 0.00 H new ATOM 582 N SER A 43 24.860 3.238 -5.447 1.00 0.00 N ATOM 583 CA SER A 43 24.637 4.282 -6.440 1.00 0.00 C ATOM 584 C SER A 43 24.660 5.657 -5.782 1.00 0.00 C ATOM 585 O SER A 43 25.433 6.530 -6.178 1.00 0.00 O ATOM 586 CB SER A 43 23.305 4.062 -7.161 1.00 0.00 C ATOM 587 OG SER A 43 23.398 4.429 -8.526 1.00 0.00 O ATOM 0 H SER A 43 24.101 2.561 -5.366 1.00 0.00 H new ATOM 0 HA SER A 43 25.441 4.234 -7.174 1.00 0.00 H new ATOM 0 HB2 SER A 43 23.014 3.015 -7.082 1.00 0.00 H new ATOM 0 HB3 SER A 43 22.524 4.648 -6.676 1.00 0.00 H new ATOM 0 HG SER A 43 22.535 4.278 -8.965 1.00 0.00 H new ATOM 593 N ILE A 44 23.815 5.844 -4.773 1.00 0.00 N ATOM 594 CA ILE A 44 23.755 7.117 -4.063 1.00 0.00 C ATOM 595 C ILE A 44 22.924 7.003 -2.779 1.00 0.00 C ATOM 596 O ILE A 44 23.308 7.528 -1.738 1.00 0.00 O ATOM 597 CB ILE A 44 23.236 8.251 -4.986 1.00 0.00 C ATOM 598 CG1 ILE A 44 23.918 9.573 -4.626 1.00 0.00 C ATOM 599 CG2 ILE A 44 21.718 8.393 -4.936 1.00 0.00 C ATOM 600 CD1 ILE A 44 24.453 10.323 -5.828 1.00 0.00 C ATOM 0 H ILE A 44 23.166 5.135 -4.430 1.00 0.00 H new ATOM 0 HA ILE A 44 24.770 7.380 -3.766 1.00 0.00 H new ATOM 0 HB ILE A 44 23.491 7.983 -6.011 1.00 0.00 H new ATOM 0 HG12 ILE A 44 23.206 10.208 -4.099 1.00 0.00 H new ATOM 0 HG13 ILE A 44 24.739 9.374 -3.937 1.00 0.00 H new ATOM 0 HG21 ILE A 44 21.406 9.200 -5.599 1.00 0.00 H new ATOM 0 HG22 ILE A 44 21.255 7.460 -5.257 1.00 0.00 H new ATOM 0 HG23 ILE A 44 21.407 8.621 -3.916 1.00 0.00 H new ATOM 0 HD11 ILE A 44 24.923 11.250 -5.499 1.00 0.00 H new ATOM 0 HD12 ILE A 44 25.189 9.706 -6.344 1.00 0.00 H new ATOM 0 HD13 ILE A 44 23.633 10.554 -6.508 1.00 0.00 H new ATOM 612 N GLY A 45 21.811 6.280 -2.854 1.00 0.00 N ATOM 613 CA GLY A 45 20.961 6.069 -1.690 1.00 0.00 C ATOM 614 C GLY A 45 20.529 7.339 -0.965 1.00 0.00 C ATOM 615 O GLY A 45 20.025 7.261 0.156 1.00 0.00 O ATOM 0 H GLY A 45 21.478 5.832 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 45 20.069 5.528 -2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 45 21.490 5.429 -0.984 1.00 0.00 H new ATOM 619 N ARG A 46 20.706 8.504 -1.580 1.00 0.00 N ATOM 620 CA ARG A 46 20.299 9.758 -0.939 1.00 0.00 C ATOM 621 C ARG A 46 19.275 10.507 -1.791 1.00 0.00 C ATOM 622 O ARG A 46 18.109 10.622 -1.413 1.00 0.00 O ATOM 623 CB ARG A 46 21.507 10.664 -0.673 1.00 0.00 C ATOM 624 CG ARG A 46 22.651 9.985 0.065 1.00 0.00 C ATOM 625 CD ARG A 46 22.196 9.326 1.359 1.00 0.00 C ATOM 626 NE ARG A 46 23.171 8.345 1.833 1.00 0.00 N ATOM 627 CZ ARG A 46 22.967 7.520 2.858 1.00 0.00 C ATOM 628 NH1 ARG A 46 21.827 7.556 3.534 1.00 0.00 N ATOM 629 NH2 ARG A 46 23.911 6.655 3.208 1.00 0.00 N ATOM 0 H ARG A 46 21.121 8.610 -2.506 1.00 0.00 H new ATOM 0 HA ARG A 46 19.840 9.496 0.014 1.00 0.00 H new ATOM 0 HB2 ARG A 46 21.879 11.042 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 46 21.178 11.527 -0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 46 23.103 9.234 -0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 46 23.424 10.721 0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 46 22.045 10.088 2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 46 21.234 8.838 1.201 1.00 0.00 H new ATOM 0 HE ARG A 46 24.066 8.289 1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 46 21.098 8.219 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 46 21.679 6.921 4.318 1.00 0.00 H new ATOM 0 HH21 ARG A 46 24.790 6.623 2.692 1.00 0.00 H new ATOM 0 HH22 ARG A 46 23.757 6.022 3.993 1.00 0.00 H new ATOM 643 N ARG A 47 19.720 11.023 -2.932 1.00 0.00 N ATOM 644 CA ARG A 47 18.844 11.769 -3.833 1.00 0.00 C ATOM 645 C ARG A 47 18.545 10.966 -5.099 1.00 0.00 C ATOM 646 O ARG A 47 19.372 10.169 -5.545 1.00 0.00 O ATOM 647 CB ARG A 47 19.491 13.105 -4.207 1.00 0.00 C ATOM 648 CG ARG A 47 20.889 12.960 -4.789 1.00 0.00 C ATOM 649 CD ARG A 47 21.484 14.308 -5.162 1.00 0.00 C ATOM 650 NE ARG A 47 20.970 14.802 -6.437 1.00 0.00 N ATOM 651 CZ ARG A 47 21.338 15.957 -6.989 1.00 0.00 C ATOM 652 NH1 ARG A 47 22.223 16.739 -6.382 1.00 0.00 N ATOM 653 NH2 ARG A 47 20.821 16.331 -8.151 1.00 0.00 N ATOM 0 H ARG A 47 20.683 10.939 -3.256 1.00 0.00 H new ATOM 0 HA ARG A 47 17.904 11.954 -3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 47 18.856 13.617 -4.930 1.00 0.00 H new ATOM 0 HB3 ARG A 47 19.539 13.737 -3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 47 21.535 12.465 -4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 47 20.852 12.322 -5.672 1.00 0.00 H new ATOM 0 HD2 ARG A 47 21.262 15.031 -4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 47 22.569 14.222 -5.218 1.00 0.00 H new ATOM 0 HE ARG A 47 20.289 14.228 -6.934 1.00 0.00 H new ATOM 0 HH11 ARG A 47 22.625 16.456 -5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 47 22.501 17.622 -6.810 1.00 0.00 H new ATOM 0 HH21 ARG A 47 20.141 15.734 -8.622 1.00 0.00 H new ATOM 0 HH22 ARG A 47 21.103 17.216 -8.574 1.00 0.00 H new ATOM 667 N PRO A 48 17.349 11.153 -5.690 1.00 0.00 N ATOM 668 CA PRO A 48 16.953 10.440 -6.906 1.00 0.00 C ATOM 669 C PRO A 48 17.715 10.925 -8.135 1.00 0.00 C ATOM 670 O PRO A 48 18.628 11.762 -7.971 1.00 0.00 O ATOM 671 CB PRO A 48 15.463 10.760 -7.040 1.00 0.00 C ATOM 672 CG PRO A 48 15.298 12.069 -6.349 1.00 0.00 C ATOM 673 CD PRO A 48 16.289 12.068 -5.216 1.00 0.00 C ATOM 674 OXT PRO A 48 17.392 10.466 -9.250 1.00 0.00 O ATOM 0 HA PRO A 48 17.167 9.373 -6.840 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.163 10.823 -8.086 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.848 9.987 -6.578 1.00 0.00 H new ATOM 0 HG2 PRO A 48 15.487 12.897 -7.032 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.280 12.188 -5.977 1.00 0.00 H new ATOM 0 HD2 PRO A 48 16.678 13.067 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 48 15.839 11.715 -4.288 1.00 0.00 H new TER 682 PRO A 48