USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 470 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0196 X(o=-0.02,f=-0.028) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -103:sc= -0.136 USER MOD Single : A 17 SER OG : rot -44:sc= 0.345 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0406 X(o=-0.041,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 28 HIS : no HE2:sc= -6.59! C(o=-6.6!,f=-6.6!) USER MOD Single : A 36 THR OG1 : rot -178:sc=0.000312 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -1.22 K(o=-1.2,f=-6.3!) USER MOD Single : A 47 THR OG1 : rot 173:sc= 0.113 USER MOD Single : A 52 GLN : amide:sc= -1.88! C(o=-1.9!,f=-2!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -8.01! C(o=-8!,f=-18!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 38:sc= 0.712 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.712 -18.685 3.971 1.00 0.00 N ATOM 2 CA GLY A 1 22.338 -18.570 4.425 1.00 0.00 C ATOM 3 C GLY A 1 21.345 -18.584 3.280 1.00 0.00 C ATOM 4 O GLY A 1 20.970 -17.532 2.762 1.00 0.00 O ATOM 0 H1 GLY A 1 24.351 -18.670 4.791 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.833 -19.579 3.454 1.00 0.00 H new ATOM 0 H3 GLY A 1 23.938 -17.888 3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.114 -19.391 5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.222 -17.646 4.991 1.00 0.00 H new ATOM 8 N SER A 2 20.920 -19.779 2.882 1.00 0.00 N ATOM 9 CA SER A 2 19.969 -19.926 1.786 1.00 0.00 C ATOM 10 C SER A 2 18.554 -20.130 2.319 1.00 0.00 C ATOM 11 O SER A 2 18.103 -21.262 2.497 1.00 0.00 O ATOM 12 CB SER A 2 20.365 -21.103 0.893 1.00 0.00 C ATOM 13 OG SER A 2 19.324 -21.431 -0.010 1.00 0.00 O ATOM 0 H SER A 2 21.219 -20.659 3.302 1.00 0.00 H new ATOM 0 HA SER A 2 19.988 -19.010 1.196 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.268 -20.853 0.336 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.601 -21.969 1.511 1.00 0.00 H new ATOM 0 HG SER A 2 19.603 -22.185 -0.570 1.00 0.00 H new ATOM 19 N SER A 3 17.858 -19.026 2.571 1.00 0.00 N ATOM 20 CA SER A 3 16.495 -19.083 3.087 1.00 0.00 C ATOM 21 C SER A 3 15.491 -19.250 1.951 1.00 0.00 C ATOM 22 O SER A 3 15.377 -18.393 1.076 1.00 0.00 O ATOM 23 CB SER A 3 16.176 -17.816 3.883 1.00 0.00 C ATOM 24 OG SER A 3 16.889 -17.789 5.107 1.00 0.00 O ATOM 0 H SER A 3 18.215 -18.082 2.426 1.00 0.00 H new ATOM 0 HA SER A 3 16.418 -19.947 3.747 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.431 -16.937 3.291 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.105 -17.767 4.081 1.00 0.00 H new ATOM 0 HG SER A 3 16.669 -16.969 5.596 1.00 0.00 H new ATOM 30 N GLY A 4 14.764 -20.363 1.972 1.00 0.00 N ATOM 31 CA GLY A 4 13.778 -20.624 0.939 1.00 0.00 C ATOM 32 C GLY A 4 12.434 -19.996 1.249 1.00 0.00 C ATOM 33 O GLY A 4 11.399 -20.658 1.170 1.00 0.00 O ATOM 0 H GLY A 4 14.840 -21.088 2.685 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.144 -20.240 -0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.654 -21.701 0.823 1.00 0.00 H new ATOM 37 N SER A 5 12.448 -18.715 1.604 1.00 0.00 N ATOM 38 CA SER A 5 11.221 -17.999 1.932 1.00 0.00 C ATOM 39 C SER A 5 10.983 -16.852 0.954 1.00 0.00 C ATOM 40 O SER A 5 11.289 -15.697 1.249 1.00 0.00 O ATOM 41 CB SER A 5 11.287 -17.460 3.362 1.00 0.00 C ATOM 42 OG SER A 5 9.989 -17.290 3.903 1.00 0.00 O ATOM 0 H SER A 5 13.296 -18.152 1.672 1.00 0.00 H new ATOM 0 HA SER A 5 10.389 -18.699 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.858 -18.147 3.987 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.816 -16.507 3.371 1.00 0.00 H new ATOM 0 HG SER A 5 10.058 -16.946 4.818 1.00 0.00 H new ATOM 48 N SER A 6 10.436 -17.181 -0.212 1.00 0.00 N ATOM 49 CA SER A 6 10.161 -16.180 -1.236 1.00 0.00 C ATOM 50 C SER A 6 9.235 -15.094 -0.699 1.00 0.00 C ATOM 51 O SER A 6 8.268 -15.379 0.007 1.00 0.00 O ATOM 52 CB SER A 6 9.533 -16.839 -2.467 1.00 0.00 C ATOM 53 OG SER A 6 8.228 -17.313 -2.181 1.00 0.00 O ATOM 0 H SER A 6 10.175 -18.132 -0.471 1.00 0.00 H new ATOM 0 HA SER A 6 11.106 -15.718 -1.522 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.491 -16.121 -3.286 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.159 -17.667 -2.800 1.00 0.00 H new ATOM 0 HG SER A 6 7.848 -17.728 -2.983 1.00 0.00 H new ATOM 59 N GLY A 7 9.539 -13.844 -1.038 1.00 0.00 N ATOM 60 CA GLY A 7 8.725 -12.733 -0.582 1.00 0.00 C ATOM 61 C GLY A 7 7.826 -12.186 -1.672 1.00 0.00 C ATOM 62 O GLY A 7 7.464 -12.902 -2.606 1.00 0.00 O ATOM 0 H GLY A 7 10.334 -13.582 -1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.114 -13.057 0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.374 -11.937 -0.217 1.00 0.00 H new ATOM 66 N CYS A 8 7.462 -10.913 -1.554 1.00 0.00 N ATOM 67 CA CYS A 8 6.597 -10.271 -2.536 1.00 0.00 C ATOM 68 C CYS A 8 7.302 -10.148 -3.884 1.00 0.00 C ATOM 69 O CYS A 8 8.440 -10.589 -4.044 1.00 0.00 O ATOM 70 CB CYS A 8 6.172 -8.886 -2.043 1.00 0.00 C ATOM 71 SG CYS A 8 7.474 -7.619 -2.170 1.00 0.00 S ATOM 0 H CYS A 8 7.753 -10.306 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 8 5.711 -10.892 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.304 -8.559 -2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.856 -8.964 -1.003 1.00 0.00 H new ATOM 76 N VAL A 9 6.617 -9.546 -4.851 1.00 0.00 N ATOM 77 CA VAL A 9 7.177 -9.364 -6.185 1.00 0.00 C ATOM 78 C VAL A 9 7.626 -7.923 -6.401 1.00 0.00 C ATOM 79 O VAL A 9 8.398 -7.632 -7.315 1.00 0.00 O ATOM 80 CB VAL A 9 6.158 -9.741 -7.278 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.812 -11.220 -7.197 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.907 -8.885 -7.157 1.00 0.00 C ATOM 0 H VAL A 9 5.673 -9.176 -4.736 1.00 0.00 H new ATOM 0 HA VAL A 9 8.040 -10.026 -6.259 1.00 0.00 H new ATOM 0 HB VAL A 9 6.608 -9.550 -8.252 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.091 -11.468 -7.976 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.716 -11.813 -7.336 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.381 -11.440 -6.220 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.198 -9.164 -7.936 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.452 -9.042 -6.179 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.173 -7.834 -7.269 1.00 0.00 H new ATOM 92 N LYS A 10 7.139 -7.024 -5.552 1.00 0.00 N ATOM 93 CA LYS A 10 7.491 -5.613 -5.647 1.00 0.00 C ATOM 94 C LYS A 10 8.925 -5.377 -5.184 1.00 0.00 C ATOM 95 O LYS A 10 9.826 -5.177 -5.999 1.00 0.00 O ATOM 96 CB LYS A 10 6.528 -4.768 -4.809 1.00 0.00 C ATOM 97 CG LYS A 10 6.842 -3.282 -4.835 1.00 0.00 C ATOM 98 CD LYS A 10 6.521 -2.668 -6.188 1.00 0.00 C ATOM 99 CE LYS A 10 6.481 -1.149 -6.115 1.00 0.00 C ATOM 100 NZ LYS A 10 6.368 -0.532 -7.465 1.00 0.00 N ATOM 0 H LYS A 10 6.499 -7.248 -4.790 1.00 0.00 H new ATOM 0 HA LYS A 10 7.412 -5.315 -6.692 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.512 -4.922 -5.172 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.554 -5.118 -3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.269 -2.774 -4.059 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.896 -3.128 -4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.270 -2.979 -6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.559 -3.042 -6.540 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.636 -0.837 -5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.383 -0.785 -5.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.344 0.504 -7.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.187 -0.809 -8.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.494 -0.859 -7.924 1.00 0.00 H new ATOM 114 N CYS A 11 9.130 -5.404 -3.871 1.00 0.00 N ATOM 115 CA CYS A 11 10.454 -5.194 -3.299 1.00 0.00 C ATOM 116 C CYS A 11 11.217 -6.512 -3.196 1.00 0.00 C ATOM 117 O CYS A 11 12.427 -6.525 -2.973 1.00 0.00 O ATOM 118 CB CYS A 11 10.339 -4.550 -1.916 1.00 0.00 C ATOM 119 SG CYS A 11 9.604 -5.633 -0.650 1.00 0.00 S ATOM 0 H CYS A 11 8.395 -5.569 -3.183 1.00 0.00 H new ATOM 0 HA CYS A 11 11.006 -4.525 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.332 -4.245 -1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.738 -3.644 -1.998 1.00 0.00 H new ATOM 124 N ASN A 12 10.500 -7.619 -3.361 1.00 0.00 N ATOM 125 CA ASN A 12 11.108 -8.942 -3.287 1.00 0.00 C ATOM 126 C ASN A 12 11.628 -9.224 -1.880 1.00 0.00 C ATOM 127 O ASN A 12 12.778 -9.625 -1.699 1.00 0.00 O ATOM 128 CB ASN A 12 12.251 -9.059 -4.297 1.00 0.00 C ATOM 129 CG ASN A 12 11.849 -8.587 -5.681 1.00 0.00 C ATOM 130 OD1 ASN A 12 12.211 -7.489 -6.105 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.096 -9.417 -6.394 1.00 0.00 N ATOM 0 H ASN A 12 9.497 -7.626 -3.547 1.00 0.00 H new ATOM 0 HA ASN A 12 10.342 -9.680 -3.528 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.101 -8.473 -3.949 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.580 -10.097 -4.351 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.795 -9.154 -7.332 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.819 -10.318 -6.003 1.00 0.00 H new ATOM 138 N LYS A 13 10.772 -9.011 -0.886 1.00 0.00 N ATOM 139 CA LYS A 13 11.142 -9.243 0.505 1.00 0.00 C ATOM 140 C LYS A 13 10.115 -10.131 1.201 1.00 0.00 C ATOM 141 O LYS A 13 8.930 -10.102 0.868 1.00 0.00 O ATOM 142 CB LYS A 13 11.269 -7.912 1.250 1.00 0.00 C ATOM 143 CG LYS A 13 12.440 -7.064 0.784 1.00 0.00 C ATOM 144 CD LYS A 13 13.699 -7.366 1.579 1.00 0.00 C ATOM 145 CE LYS A 13 13.766 -6.537 2.852 1.00 0.00 C ATOM 146 NZ LYS A 13 15.034 -6.767 3.598 1.00 0.00 N ATOM 0 H LYS A 13 9.817 -8.678 -1.018 1.00 0.00 H new ATOM 0 HA LYS A 13 12.105 -9.753 0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.347 -7.345 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.377 -8.111 2.316 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.624 -7.247 -0.275 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.189 -6.008 0.886 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.725 -8.426 1.832 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.576 -7.163 0.965 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.679 -5.480 2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.919 -6.784 3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.041 -6.184 4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.106 -7.771 3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.842 -6.507 2.997 1.00 0.00 H new ATOM 160 N ALA A 14 10.576 -10.916 2.168 1.00 0.00 N ATOM 161 CA ALA A 14 9.696 -11.809 2.913 1.00 0.00 C ATOM 162 C ALA A 14 8.478 -11.061 3.443 1.00 0.00 C ATOM 163 O ALA A 14 8.581 -9.911 3.870 1.00 0.00 O ATOM 164 CB ALA A 14 10.455 -12.465 4.056 1.00 0.00 C ATOM 0 H ALA A 14 11.554 -10.952 2.455 1.00 0.00 H new ATOM 0 HA ALA A 14 9.345 -12.585 2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.786 -13.129 4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.290 -13.041 3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.834 -11.696 4.729 1.00 0.00 H new ATOM 170 N ILE A 15 7.325 -11.722 3.413 1.00 0.00 N ATOM 171 CA ILE A 15 6.087 -11.119 3.892 1.00 0.00 C ATOM 172 C ILE A 15 5.868 -11.414 5.372 1.00 0.00 C ATOM 173 O ILE A 15 6.117 -12.526 5.838 1.00 0.00 O ATOM 174 CB ILE A 15 4.870 -11.623 3.094 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.950 -11.143 1.643 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.578 -11.151 3.744 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.889 -11.746 0.748 1.00 0.00 C ATOM 0 H ILE A 15 7.223 -12.674 3.062 1.00 0.00 H new ATOM 0 HA ILE A 15 6.185 -10.043 3.749 1.00 0.00 H new ATOM 0 HB ILE A 15 4.878 -12.713 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.857 -10.057 1.622 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.934 -11.387 1.242 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.727 -11.515 3.168 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.520 -11.538 4.761 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.560 -10.061 3.768 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.006 -11.361 -0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.994 -12.831 0.739 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.901 -11.481 1.125 1.00 0.00 H new ATOM 189 N THR A 16 5.399 -10.411 6.107 1.00 0.00 N ATOM 190 CA THR A 16 5.146 -10.562 7.534 1.00 0.00 C ATOM 191 C THR A 16 4.173 -11.705 7.801 1.00 0.00 C ATOM 192 O THR A 16 3.686 -12.348 6.872 1.00 0.00 O ATOM 193 CB THR A 16 4.578 -9.267 8.144 1.00 0.00 C ATOM 194 OG1 THR A 16 4.523 -9.380 9.571 1.00 0.00 O ATOM 195 CG2 THR A 16 3.188 -8.975 7.600 1.00 0.00 C ATOM 0 H THR A 16 5.187 -9.485 5.737 1.00 0.00 H new ATOM 0 HA THR A 16 6.104 -10.786 8.003 1.00 0.00 H new ATOM 0 HB THR A 16 5.238 -8.444 7.870 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.599 -9.550 9.850 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.808 -8.056 8.046 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.238 -8.859 6.517 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.520 -9.800 7.846 1.00 0.00 H new ATOM 203 N SER A 17 3.893 -11.952 9.077 1.00 0.00 N ATOM 204 CA SER A 17 2.980 -13.020 9.467 1.00 0.00 C ATOM 205 C SER A 17 1.529 -12.567 9.339 1.00 0.00 C ATOM 206 O SER A 17 0.688 -12.895 10.175 1.00 0.00 O ATOM 207 CB SER A 17 3.263 -13.463 10.904 1.00 0.00 C ATOM 208 OG SER A 17 2.553 -14.647 11.222 1.00 0.00 O ATOM 0 H SER A 17 4.286 -11.427 9.858 1.00 0.00 H new ATOM 0 HA SER A 17 3.140 -13.864 8.796 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.332 -13.631 11.032 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.980 -12.669 11.595 1.00 0.00 H new ATOM 0 HG SER A 17 1.633 -14.576 10.891 1.00 0.00 H new ATOM 214 N GLY A 18 1.242 -11.810 8.284 1.00 0.00 N ATOM 215 CA GLY A 18 -0.108 -11.324 8.064 1.00 0.00 C ATOM 216 C GLY A 18 -0.171 -10.255 6.992 1.00 0.00 C ATOM 217 O GLY A 18 -0.868 -9.253 7.145 1.00 0.00 O ATOM 0 H GLY A 18 1.920 -11.525 7.578 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.749 -12.158 7.779 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.503 -10.922 8.997 1.00 0.00 H new ATOM 221 N GLY A 19 0.560 -10.467 5.902 1.00 0.00 N ATOM 222 CA GLY A 19 0.571 -9.504 4.817 1.00 0.00 C ATOM 223 C GLY A 19 -0.662 -9.602 3.941 1.00 0.00 C ATOM 224 O GLY A 19 -1.753 -9.904 4.427 1.00 0.00 O ATOM 0 H GLY A 19 1.145 -11.289 5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.640 -8.498 5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.460 -9.660 4.206 1.00 0.00 H new ATOM 228 N ILE A 20 -0.490 -9.347 2.649 1.00 0.00 N ATOM 229 CA ILE A 20 -1.599 -9.408 1.705 1.00 0.00 C ATOM 230 C ILE A 20 -1.162 -10.032 0.384 1.00 0.00 C ATOM 231 O ILE A 20 -0.040 -9.819 -0.076 1.00 0.00 O ATOM 232 CB ILE A 20 -2.184 -8.010 1.431 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.122 -7.103 0.805 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.719 -7.399 2.717 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.698 -5.890 0.109 1.00 0.00 C ATOM 0 H ILE A 20 0.406 -9.096 2.232 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.368 -10.031 2.162 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.011 -8.109 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.433 -6.773 1.583 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.539 -7.681 0.088 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.129 -6.411 2.507 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.502 -8.038 3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.910 -7.309 3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.889 -5.293 -0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.364 -6.212 -0.691 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.257 -5.290 0.827 1.00 0.00 H new ATOM 247 N THR A 21 -2.058 -10.803 -0.226 1.00 0.00 N ATOM 248 CA THR A 21 -1.766 -11.457 -1.495 1.00 0.00 C ATOM 249 C THR A 21 -2.671 -10.933 -2.604 1.00 0.00 C ATOM 250 O THR A 21 -3.895 -11.027 -2.516 1.00 0.00 O ATOM 251 CB THR A 21 -1.932 -12.985 -1.391 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.197 -13.482 -0.267 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.451 -13.670 -2.661 1.00 0.00 C ATOM 0 H THR A 21 -2.992 -10.989 0.139 1.00 0.00 H new ATOM 0 HA THR A 21 -0.728 -11.228 -1.738 1.00 0.00 H new ATOM 0 HB THR A 21 -2.991 -13.205 -1.258 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.309 -14.454 -0.207 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.578 -14.748 -2.563 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.032 -13.311 -3.510 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.397 -13.442 -2.821 1.00 0.00 H new ATOM 261 N TYR A 22 -2.061 -10.383 -3.648 1.00 0.00 N ATOM 262 CA TYR A 22 -2.812 -9.843 -4.775 1.00 0.00 C ATOM 263 C TYR A 22 -2.537 -10.640 -6.046 1.00 0.00 C ATOM 264 O TYR A 22 -1.390 -10.973 -6.346 1.00 0.00 O ATOM 265 CB TYR A 22 -2.455 -8.372 -4.995 1.00 0.00 C ATOM 266 CG TYR A 22 -3.121 -7.762 -6.207 1.00 0.00 C ATOM 267 CD1 TYR A 22 -2.607 -7.964 -7.482 1.00 0.00 C ATOM 268 CD2 TYR A 22 -4.265 -6.984 -6.078 1.00 0.00 C ATOM 269 CE1 TYR A 22 -3.212 -7.408 -8.592 1.00 0.00 C ATOM 270 CE2 TYR A 22 -4.878 -6.425 -7.183 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.347 -6.639 -8.438 1.00 0.00 C ATOM 272 OH TYR A 22 -4.953 -6.084 -9.542 1.00 0.00 O ATOM 0 H TYR A 22 -1.048 -10.299 -3.737 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.874 -9.922 -4.542 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.738 -7.802 -4.110 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.374 -8.281 -5.101 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.719 -8.566 -7.607 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.682 -6.813 -5.097 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.799 -7.574 -9.576 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.768 -5.824 -7.065 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.741 -5.573 -9.261 1.00 0.00 H new ATOM 282 N GLN A 23 -3.597 -10.942 -6.789 1.00 0.00 N ATOM 283 CA GLN A 23 -3.469 -11.700 -8.028 1.00 0.00 C ATOM 284 C GLN A 23 -2.698 -12.995 -7.797 1.00 0.00 C ATOM 285 O GLN A 23 -1.773 -13.319 -8.542 1.00 0.00 O ATOM 286 CB GLN A 23 -2.769 -10.858 -9.096 1.00 0.00 C ATOM 287 CG GLN A 23 -3.123 -11.262 -10.518 1.00 0.00 C ATOM 288 CD GLN A 23 -4.449 -10.685 -10.975 1.00 0.00 C ATOM 289 OE1 GLN A 23 -4.503 -9.583 -11.522 1.00 0.00 O ATOM 290 NE2 GLN A 23 -5.526 -11.428 -10.754 1.00 0.00 N ATOM 0 H GLN A 23 -4.553 -10.674 -6.555 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.471 -11.953 -8.375 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.030 -9.810 -8.949 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.690 -10.940 -8.962 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.334 -10.930 -11.193 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.162 -12.349 -10.584 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.435 -12.335 -10.297 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.445 -11.092 -11.041 1.00 0.00 H new ATOM 299 N ASP A 24 -3.084 -13.731 -6.761 1.00 0.00 N ATOM 300 CA ASP A 24 -2.428 -14.991 -6.432 1.00 0.00 C ATOM 301 C ASP A 24 -0.921 -14.800 -6.291 1.00 0.00 C ATOM 302 O ASP A 24 -0.139 -15.681 -6.645 1.00 0.00 O ATOM 303 CB ASP A 24 -2.724 -16.040 -7.506 1.00 0.00 C ATOM 304 CG ASP A 24 -4.208 -16.302 -7.666 1.00 0.00 C ATOM 305 OD1 ASP A 24 -5.008 -15.399 -7.343 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.570 -17.410 -8.114 1.00 0.00 O ATOM 0 H ASP A 24 -3.848 -13.477 -6.135 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.822 -15.338 -5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.312 -15.707 -8.459 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.219 -16.971 -7.249 1.00 0.00 H new ATOM 311 N GLN A 25 -0.523 -13.643 -5.773 1.00 0.00 N ATOM 312 CA GLN A 25 0.890 -13.336 -5.588 1.00 0.00 C ATOM 313 C GLN A 25 1.116 -12.578 -4.283 1.00 0.00 C ATOM 314 O GLN A 25 0.262 -11.823 -3.820 1.00 0.00 O ATOM 315 CB GLN A 25 1.414 -12.513 -6.766 1.00 0.00 C ATOM 316 CG GLN A 25 1.589 -13.321 -8.042 1.00 0.00 C ATOM 317 CD GLN A 25 2.346 -12.562 -9.114 1.00 0.00 C ATOM 318 OE1 GLN A 25 1.842 -11.590 -9.676 1.00 0.00 O ATOM 319 NE2 GLN A 25 3.565 -13.004 -9.403 1.00 0.00 N ATOM 0 H GLN A 25 -1.158 -12.903 -5.474 1.00 0.00 H new ATOM 0 HA GLN A 25 1.437 -14.278 -5.540 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.726 -11.690 -6.958 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.372 -12.070 -6.492 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.120 -14.245 -7.813 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.609 -13.604 -8.426 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.944 -13.814 -8.912 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.122 -12.533 -10.116 1.00 0.00 H new ATOM 328 N PRO A 26 2.294 -12.783 -3.675 1.00 0.00 N ATOM 329 CA PRO A 26 2.660 -12.129 -2.416 1.00 0.00 C ATOM 330 C PRO A 26 2.899 -10.633 -2.588 1.00 0.00 C ATOM 331 O PRO A 26 3.759 -10.217 -3.364 1.00 0.00 O ATOM 332 CB PRO A 26 3.957 -12.834 -2.013 1.00 0.00 C ATOM 333 CG PRO A 26 4.533 -13.329 -3.295 1.00 0.00 C ATOM 334 CD PRO A 26 3.360 -13.670 -4.171 1.00 0.00 C ATOM 0 HA PRO A 26 1.868 -12.207 -1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.640 -12.149 -1.510 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.763 -13.655 -1.323 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.160 -12.569 -3.761 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.163 -14.203 -3.128 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.578 -13.487 -5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.083 -14.720 -4.081 1.00 0.00 H new ATOM 342 N TRP A 27 2.132 -9.828 -1.861 1.00 0.00 N ATOM 343 CA TRP A 27 2.261 -8.377 -1.934 1.00 0.00 C ATOM 344 C TRP A 27 2.295 -7.763 -0.538 1.00 0.00 C ATOM 345 O TRP A 27 1.776 -8.341 0.417 1.00 0.00 O ATOM 346 CB TRP A 27 1.105 -7.782 -2.739 1.00 0.00 C ATOM 347 CG TRP A 27 1.319 -7.846 -4.221 1.00 0.00 C ATOM 348 CD1 TRP A 27 0.992 -8.879 -5.052 1.00 0.00 C ATOM 349 CD2 TRP A 27 1.909 -6.836 -5.046 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.343 -8.572 -6.345 1.00 0.00 N ATOM 351 CE2 TRP A 27 1.907 -7.323 -6.368 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.437 -5.566 -4.798 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.413 -6.585 -7.434 1.00 0.00 C ATOM 354 CZ3 TRP A 27 2.939 -4.835 -5.858 1.00 0.00 C ATOM 355 CH2 TRP A 27 2.924 -5.345 -7.163 1.00 0.00 C ATOM 0 H TRP A 27 1.414 -10.156 -1.214 1.00 0.00 H new ATOM 0 HA TRP A 27 3.201 -8.145 -2.435 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.186 -8.312 -2.488 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.963 -6.742 -2.444 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.526 -9.802 -4.739 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.206 -9.176 -7.156 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.452 -5.163 -3.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.403 -6.977 -8.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.350 -3.853 -5.677 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.323 -4.748 -7.970 1.00 0.00 H new ATOM 366 N HIS A 28 2.908 -6.589 -0.428 1.00 0.00 N ATOM 367 CA HIS A 28 3.008 -5.896 0.852 1.00 0.00 C ATOM 368 C HIS A 28 2.050 -4.709 0.903 1.00 0.00 C ATOM 369 O HIS A 28 1.611 -4.209 -0.132 1.00 0.00 O ATOM 370 CB HIS A 28 4.442 -5.420 1.087 1.00 0.00 C ATOM 371 CG HIS A 28 5.436 -6.536 1.177 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.758 -6.341 1.520 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.296 -7.866 0.968 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.387 -7.502 1.516 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.522 -8.444 1.185 1.00 0.00 N ATOM 0 H HIS A 28 3.343 -6.098 -1.209 1.00 0.00 H new ATOM 0 HA HIS A 28 2.732 -6.597 1.640 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.731 -4.751 0.277 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.477 -4.838 2.008 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.183 -5.441 1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.388 -8.377 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.431 -7.655 1.745 1.00 0.00 H new ATOM 383 N ALA A 29 1.731 -4.265 2.114 1.00 0.00 N ATOM 384 CA ALA A 29 0.827 -3.137 2.300 1.00 0.00 C ATOM 385 C ALA A 29 1.406 -1.864 1.693 1.00 0.00 C ATOM 386 O ALA A 29 0.671 -1.021 1.177 1.00 0.00 O ATOM 387 CB ALA A 29 0.534 -2.933 3.779 1.00 0.00 C ATOM 0 H ALA A 29 2.085 -4.669 2.981 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.106 -3.363 1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.142 -2.087 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.069 -3.832 4.185 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.465 -2.734 4.310 1.00 0.00 H new ATOM 393 N ASP A 30 2.725 -1.730 1.759 1.00 0.00 N ATOM 394 CA ASP A 30 3.403 -0.558 1.215 1.00 0.00 C ATOM 395 C ASP A 30 3.723 -0.754 -0.264 1.00 0.00 C ATOM 396 O ASP A 30 3.806 0.211 -1.025 1.00 0.00 O ATOM 397 CB ASP A 30 4.689 -0.279 1.995 1.00 0.00 C ATOM 398 CG ASP A 30 5.883 -1.022 1.429 1.00 0.00 C ATOM 399 OD1 ASP A 30 6.319 -0.680 0.310 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.380 -1.947 2.105 1.00 0.00 O ATOM 0 H ASP A 30 3.347 -2.418 2.184 1.00 0.00 H new ATOM 0 HA ASP A 30 2.734 0.297 1.314 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.892 0.792 1.983 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.548 -0.565 3.037 1.00 0.00 H new ATOM 405 N CYS A 31 3.903 -2.008 -0.665 1.00 0.00 N ATOM 406 CA CYS A 31 4.215 -2.330 -2.052 1.00 0.00 C ATOM 407 C CYS A 31 2.956 -2.302 -2.914 1.00 0.00 C ATOM 408 O CYS A 31 3.025 -2.093 -4.125 1.00 0.00 O ATOM 409 CB CYS A 31 4.877 -3.707 -2.140 1.00 0.00 C ATOM 410 SG CYS A 31 6.552 -3.775 -1.427 1.00 0.00 S ATOM 0 H CYS A 31 3.838 -2.818 -0.049 1.00 0.00 H new ATOM 0 HA CYS A 31 4.907 -1.576 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.247 -4.435 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.927 -4.008 -3.186 1.00 0.00 H new ATOM 415 N PHE A 32 1.808 -2.515 -2.280 1.00 0.00 N ATOM 416 CA PHE A 32 0.533 -2.515 -2.988 1.00 0.00 C ATOM 417 C PHE A 32 0.003 -1.093 -3.155 1.00 0.00 C ATOM 418 O PHE A 32 -1.206 -0.863 -3.136 1.00 0.00 O ATOM 419 CB PHE A 32 -0.492 -3.368 -2.237 1.00 0.00 C ATOM 420 CG PHE A 32 -1.726 -3.666 -3.039 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.635 -4.311 -4.262 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.978 -3.301 -2.571 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.769 -4.588 -5.002 1.00 0.00 C ATOM 424 CE2 PHE A 32 -4.115 -3.575 -3.306 1.00 0.00 C ATOM 425 CZ PHE A 32 -4.011 -4.218 -4.524 1.00 0.00 C ATOM 0 H PHE A 32 1.734 -2.690 -1.278 1.00 0.00 H new ATOM 0 HA PHE A 32 0.696 -2.942 -3.978 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.025 -4.307 -1.942 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.780 -2.853 -1.320 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.666 -4.601 -4.642 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.066 -2.796 -1.620 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.684 -5.093 -5.953 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.085 -3.287 -2.928 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.899 -4.431 -5.101 1.00 0.00 H new ATOM 435 N VAL A 33 0.918 -0.143 -3.318 1.00 0.00 N ATOM 436 CA VAL A 33 0.545 1.256 -3.489 1.00 0.00 C ATOM 437 C VAL A 33 0.701 1.693 -4.941 1.00 0.00 C ATOM 438 O VAL A 33 1.272 0.972 -5.760 1.00 0.00 O ATOM 439 CB VAL A 33 1.395 2.177 -2.593 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.350 1.706 -1.148 1.00 0.00 C ATOM 441 CG2 VAL A 33 2.828 2.237 -3.099 1.00 0.00 C ATOM 0 H VAL A 33 1.923 -0.317 -3.335 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.502 1.342 -3.197 1.00 0.00 H new ATOM 0 HB VAL A 33 0.977 3.183 -2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.956 2.369 -0.530 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.320 1.720 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.742 0.691 -1.084 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.414 2.892 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.260 1.236 -3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.838 2.626 -4.117 1.00 0.00 H new ATOM 451 N CYS A 34 0.190 2.879 -5.254 1.00 0.00 N ATOM 452 CA CYS A 34 0.271 3.414 -6.608 1.00 0.00 C ATOM 453 C CYS A 34 1.718 3.717 -6.987 1.00 0.00 C ATOM 454 O CYS A 34 2.593 3.801 -6.125 1.00 0.00 O ATOM 455 CB CYS A 34 -0.575 4.683 -6.730 1.00 0.00 C ATOM 456 SG CYS A 34 0.112 6.122 -5.849 1.00 0.00 S ATOM 0 H CYS A 34 -0.285 3.488 -4.588 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.116 2.660 -7.293 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.684 4.934 -7.785 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.575 4.479 -6.346 1.00 0.00 H new ATOM 461 N VAL A 35 1.963 3.879 -8.284 1.00 0.00 N ATOM 462 CA VAL A 35 3.303 4.174 -8.778 1.00 0.00 C ATOM 463 C VAL A 35 3.512 5.675 -8.937 1.00 0.00 C ATOM 464 O VAL A 35 4.247 6.122 -9.819 1.00 0.00 O ATOM 465 CB VAL A 35 3.567 3.484 -10.129 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.529 1.971 -9.973 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.558 3.946 -11.169 1.00 0.00 C ATOM 0 H VAL A 35 1.251 3.811 -9.011 1.00 0.00 H new ATOM 0 HA VAL A 35 4.005 3.789 -8.038 1.00 0.00 H new ATOM 0 HB VAL A 35 4.563 3.765 -10.472 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.718 1.501 -10.938 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.294 1.659 -9.262 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.548 1.667 -9.607 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.759 3.448 -12.118 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.551 3.696 -10.835 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.639 5.025 -11.301 1.00 0.00 H new ATOM 477 N THR A 36 2.861 6.453 -8.076 1.00 0.00 N ATOM 478 CA THR A 36 2.975 7.905 -8.121 1.00 0.00 C ATOM 479 C THR A 36 3.308 8.473 -6.747 1.00 0.00 C ATOM 480 O THR A 36 4.442 8.879 -6.489 1.00 0.00 O ATOM 481 CB THR A 36 1.675 8.555 -8.631 1.00 0.00 C ATOM 482 OG1 THR A 36 1.294 7.971 -9.882 1.00 0.00 O ATOM 483 CG2 THR A 36 1.850 10.056 -8.798 1.00 0.00 C ATOM 0 H THR A 36 2.250 6.101 -7.339 1.00 0.00 H new ATOM 0 HA THR A 36 3.785 8.137 -8.813 1.00 0.00 H new ATOM 0 HB THR A 36 0.892 8.377 -7.894 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.483 8.410 -10.215 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.919 10.493 -9.159 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.111 10.501 -7.838 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.645 10.252 -9.517 1.00 0.00 H new ATOM 491 N CYS A 37 2.314 8.498 -5.865 1.00 0.00 N ATOM 492 CA CYS A 37 2.502 9.016 -4.515 1.00 0.00 C ATOM 493 C CYS A 37 2.744 7.881 -3.525 1.00 0.00 C ATOM 494 O CYS A 37 2.979 8.116 -2.340 1.00 0.00 O ATOM 495 CB CYS A 37 1.280 9.831 -4.085 1.00 0.00 C ATOM 496 SG CYS A 37 -0.190 8.823 -3.708 1.00 0.00 S ATOM 0 H CYS A 37 1.370 8.165 -6.061 1.00 0.00 H new ATOM 0 HA CYS A 37 3.379 9.663 -4.520 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.540 10.419 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.030 10.537 -4.877 1.00 0.00 H new ATOM 501 N SER A 38 2.683 6.648 -4.020 1.00 0.00 N ATOM 502 CA SER A 38 2.892 5.476 -3.180 1.00 0.00 C ATOM 503 C SER A 38 1.813 5.377 -2.106 1.00 0.00 C ATOM 504 O SER A 38 2.111 5.301 -0.914 1.00 0.00 O ATOM 505 CB SER A 38 4.274 5.530 -2.526 1.00 0.00 C ATOM 506 OG SER A 38 5.300 5.338 -3.484 1.00 0.00 O ATOM 0 H SER A 38 2.490 6.436 -4.999 1.00 0.00 H new ATOM 0 HA SER A 38 2.832 4.591 -3.814 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.409 6.492 -2.032 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.345 4.763 -1.754 1.00 0.00 H new ATOM 0 HG SER A 38 6.173 5.379 -3.041 1.00 0.00 H new ATOM 512 N LYS A 39 0.556 5.381 -2.538 1.00 0.00 N ATOM 513 CA LYS A 39 -0.570 5.291 -1.616 1.00 0.00 C ATOM 514 C LYS A 39 -1.128 3.872 -1.575 1.00 0.00 C ATOM 515 O LYS A 39 -1.385 3.264 -2.614 1.00 0.00 O ATOM 516 CB LYS A 39 -1.671 6.271 -2.028 1.00 0.00 C ATOM 517 CG LYS A 39 -2.945 6.132 -1.212 1.00 0.00 C ATOM 518 CD LYS A 39 -3.995 7.143 -1.641 1.00 0.00 C ATOM 519 CE LYS A 39 -5.402 6.639 -1.358 1.00 0.00 C ATOM 520 NZ LYS A 39 -5.662 6.509 0.103 1.00 0.00 N ATOM 0 H LYS A 39 0.292 5.446 -3.521 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.213 5.551 -0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.295 7.289 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.906 6.119 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.342 5.123 -1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.718 6.268 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.832 8.084 -1.116 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.889 7.350 -2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.128 7.324 -1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.545 5.672 -1.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.631 6.163 0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.986 5.836 0.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.551 7.437 0.559 1.00 0.00 H new ATOM 534 N LYS A 40 -1.314 3.349 -0.368 1.00 0.00 N ATOM 535 CA LYS A 40 -1.844 2.003 -0.190 1.00 0.00 C ATOM 536 C LYS A 40 -3.165 1.835 -0.933 1.00 0.00 C ATOM 537 O LYS A 40 -4.137 2.542 -0.659 1.00 0.00 O ATOM 538 CB LYS A 40 -2.041 1.703 1.298 1.00 0.00 C ATOM 539 CG LYS A 40 -2.646 2.858 2.076 1.00 0.00 C ATOM 540 CD LYS A 40 -3.085 2.426 3.466 1.00 0.00 C ATOM 541 CE LYS A 40 -4.285 3.227 3.946 1.00 0.00 C ATOM 542 NZ LYS A 40 -3.874 4.497 4.608 1.00 0.00 N ATOM 0 H LYS A 40 -1.105 3.838 0.503 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.123 1.298 -0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.684 0.829 1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.078 1.444 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.917 3.664 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.502 3.256 1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.335 1.365 3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.259 2.553 4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.934 3.452 3.100 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.868 2.626 4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.720 5.015 4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.275 4.282 5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.339 5.082 3.935 1.00 0.00 H new ATOM 556 N LEU A 41 -3.196 0.896 -1.872 1.00 0.00 N ATOM 557 CA LEU A 41 -4.399 0.635 -2.654 1.00 0.00 C ATOM 558 C LEU A 41 -5.221 -0.488 -2.029 1.00 0.00 C ATOM 559 O LEU A 41 -5.920 -1.221 -2.727 1.00 0.00 O ATOM 560 CB LEU A 41 -4.028 0.271 -4.092 1.00 0.00 C ATOM 561 CG LEU A 41 -3.072 1.230 -4.802 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.542 0.605 -6.083 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.766 2.552 -5.098 1.00 0.00 C ATOM 0 H LEU A 41 -2.401 0.303 -2.110 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.002 1.543 -2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.579 -0.722 -4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.945 0.205 -4.677 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.227 1.426 -4.142 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.863 1.302 -6.574 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.008 -0.315 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.375 0.379 -6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.071 3.223 -5.603 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.630 2.374 -5.739 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.095 3.007 -4.164 1.00 0.00 H new ATOM 575 N ALA A 42 -5.134 -0.614 -0.709 1.00 0.00 N ATOM 576 CA ALA A 42 -5.873 -1.644 0.011 1.00 0.00 C ATOM 577 C ALA A 42 -7.203 -1.106 0.527 1.00 0.00 C ATOM 578 O ALA A 42 -7.237 -0.205 1.364 1.00 0.00 O ATOM 579 CB ALA A 42 -5.038 -2.186 1.162 1.00 0.00 C ATOM 0 H ALA A 42 -4.559 -0.015 -0.116 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.085 -2.457 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.602 -2.954 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.116 -2.617 0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.796 -1.375 1.850 1.00 0.00 H new ATOM 585 N GLY A 43 -8.298 -1.664 0.021 1.00 0.00 N ATOM 586 CA GLY A 43 -9.616 -1.227 0.442 1.00 0.00 C ATOM 587 C GLY A 43 -10.058 0.043 -0.259 1.00 0.00 C ATOM 588 O GLY A 43 -11.250 0.257 -0.474 1.00 0.00 O ATOM 0 H GLY A 43 -8.296 -2.411 -0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.339 -2.018 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.613 -1.061 1.519 1.00 0.00 H new ATOM 592 N GLN A 44 -9.094 0.886 -0.614 1.00 0.00 N ATOM 593 CA GLN A 44 -9.390 2.142 -1.292 1.00 0.00 C ATOM 594 C GLN A 44 -9.714 1.903 -2.763 1.00 0.00 C ATOM 595 O GLN A 44 -9.590 0.785 -3.262 1.00 0.00 O ATOM 596 CB GLN A 44 -8.208 3.105 -1.168 1.00 0.00 C ATOM 597 CG GLN A 44 -7.736 3.307 0.263 1.00 0.00 C ATOM 598 CD GLN A 44 -8.748 4.050 1.112 1.00 0.00 C ATOM 599 OE1 GLN A 44 -9.955 3.955 0.886 1.00 0.00 O ATOM 600 NE2 GLN A 44 -8.262 4.796 2.097 1.00 0.00 N ATOM 0 H GLN A 44 -8.102 0.722 -0.443 1.00 0.00 H new ATOM 0 HA GLN A 44 -10.263 2.587 -0.814 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.378 2.728 -1.766 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.491 4.070 -1.588 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.532 2.336 0.715 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.797 3.860 0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.255 4.846 2.249 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.896 5.319 2.701 1.00 0.00 H new ATOM 609 N ARG A 45 -10.129 2.961 -3.452 1.00 0.00 N ATOM 610 CA ARG A 45 -10.472 2.866 -4.866 1.00 0.00 C ATOM 611 C ARG A 45 -9.257 3.161 -5.741 1.00 0.00 C ATOM 612 O ARG A 45 -8.845 4.313 -5.882 1.00 0.00 O ATOM 613 CB ARG A 45 -11.605 3.836 -5.204 1.00 0.00 C ATOM 614 CG ARG A 45 -12.964 3.388 -4.690 1.00 0.00 C ATOM 615 CD ARG A 45 -13.125 3.687 -3.208 1.00 0.00 C ATOM 616 NE ARG A 45 -13.527 5.071 -2.970 1.00 0.00 N ATOM 617 CZ ARG A 45 -13.263 5.730 -1.847 1.00 0.00 C ATOM 618 NH1 ARG A 45 -12.600 5.134 -0.865 1.00 0.00 N ATOM 619 NH2 ARG A 45 -13.661 6.987 -1.704 1.00 0.00 N ATOM 0 H ARG A 45 -10.236 3.894 -3.054 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.804 1.847 -5.066 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.372 4.814 -4.784 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.657 3.958 -6.286 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -13.751 3.892 -5.252 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -13.085 2.318 -4.862 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.869 3.015 -2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -12.184 3.489 -2.694 1.00 0.00 H new ATOM 0 HE ARG A 45 -14.038 5.558 -3.706 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -12.292 4.168 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -12.399 5.642 -0.004 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.171 7.449 -2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.457 7.491 -0.841 1.00 0.00 H new ATOM 633 N PHE A 46 -8.688 2.113 -6.326 1.00 0.00 N ATOM 634 CA PHE A 46 -7.519 2.259 -7.187 1.00 0.00 C ATOM 635 C PHE A 46 -7.840 1.834 -8.617 1.00 0.00 C ATOM 636 O PHE A 46 -8.848 1.174 -8.870 1.00 0.00 O ATOM 637 CB PHE A 46 -6.354 1.428 -6.645 1.00 0.00 C ATOM 638 CG PHE A 46 -6.574 -0.054 -6.753 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.305 -0.724 -7.936 1.00 0.00 C ATOM 640 CD2 PHE A 46 -7.049 -0.778 -5.671 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.507 -2.087 -8.037 1.00 0.00 C ATOM 642 CE2 PHE A 46 -7.253 -2.142 -5.767 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.980 -2.797 -6.951 1.00 0.00 C ATOM 0 H PHE A 46 -9.017 1.153 -6.220 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.233 3.311 -7.195 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.446 1.693 -7.187 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.188 1.688 -5.599 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.933 -0.175 -8.788 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.262 -0.271 -4.742 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.295 -2.597 -8.965 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.625 -2.694 -4.917 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.136 -3.863 -7.028 1.00 0.00 H new ATOM 653 N THR A 47 -6.975 2.219 -9.550 1.00 0.00 N ATOM 654 CA THR A 47 -7.166 1.881 -10.955 1.00 0.00 C ATOM 655 C THR A 47 -6.122 0.874 -11.425 1.00 0.00 C ATOM 656 O THR A 47 -5.107 0.663 -10.762 1.00 0.00 O ATOM 657 CB THR A 47 -7.094 3.133 -11.849 1.00 0.00 C ATOM 658 OG1 THR A 47 -7.844 2.921 -13.050 1.00 0.00 O ATOM 659 CG2 THR A 47 -5.651 3.467 -12.198 1.00 0.00 C ATOM 0 H THR A 47 -6.135 2.765 -9.358 1.00 0.00 H new ATOM 0 HA THR A 47 -8.158 1.439 -11.041 1.00 0.00 H new ATOM 0 HB THR A 47 -7.521 3.971 -11.298 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.890 3.757 -13.559 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.626 4.355 -12.830 1.00 0.00 H new ATOM 0 HG22 THR A 47 -5.090 3.657 -11.283 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.202 2.629 -12.731 1.00 0.00 H new ATOM 667 N ALA A 48 -6.379 0.256 -12.573 1.00 0.00 N ATOM 668 CA ALA A 48 -5.459 -0.727 -13.133 1.00 0.00 C ATOM 669 C ALA A 48 -5.190 -0.449 -14.608 1.00 0.00 C ATOM 670 O ALA A 48 -6.050 -0.674 -15.459 1.00 0.00 O ATOM 671 CB ALA A 48 -6.014 -2.132 -12.951 1.00 0.00 C ATOM 0 H ALA A 48 -7.216 0.418 -13.133 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.513 -0.650 -12.598 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.317 -2.856 -13.374 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.149 -2.335 -11.889 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.974 -2.213 -13.460 1.00 0.00 H new ATOM 677 N VAL A 49 -3.990 0.042 -14.903 1.00 0.00 N ATOM 678 CA VAL A 49 -3.607 0.350 -16.276 1.00 0.00 C ATOM 679 C VAL A 49 -2.401 -0.476 -16.709 1.00 0.00 C ATOM 680 O VAL A 49 -1.394 -0.538 -16.005 1.00 0.00 O ATOM 681 CB VAL A 49 -3.278 1.845 -16.444 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.977 2.165 -17.900 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.423 2.704 -15.927 1.00 0.00 C ATOM 0 H VAL A 49 -3.267 0.235 -14.210 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.460 0.100 -16.906 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.389 2.072 -15.855 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.747 3.226 -17.999 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.123 1.576 -18.233 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.845 1.923 -18.513 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.173 3.757 -16.054 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.330 2.476 -16.487 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.587 2.494 -14.870 1.00 0.00 H new ATOM 693 N GLU A 50 -2.512 -1.110 -17.872 1.00 0.00 N ATOM 694 CA GLU A 50 -1.430 -1.933 -18.399 1.00 0.00 C ATOM 695 C GLU A 50 -0.073 -1.408 -17.938 1.00 0.00 C ATOM 696 O GLU A 50 0.772 -2.170 -17.469 1.00 0.00 O ATOM 697 CB GLU A 50 -1.483 -1.967 -19.928 1.00 0.00 C ATOM 698 CG GLU A 50 -1.237 -0.615 -20.576 1.00 0.00 C ATOM 699 CD GLU A 50 -1.459 -0.638 -22.076 1.00 0.00 C ATOM 700 OE1 GLU A 50 -1.047 -1.624 -22.722 1.00 0.00 O ATOM 701 OE2 GLU A 50 -2.045 0.331 -22.603 1.00 0.00 O ATOM 0 H GLU A 50 -3.340 -1.070 -18.467 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.558 -2.945 -18.016 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.740 -2.676 -20.293 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.459 -2.338 -20.241 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.899 0.125 -20.126 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.215 -0.297 -20.369 1.00 0.00 H new ATOM 708 N ASP A 51 0.127 -0.102 -18.076 1.00 0.00 N ATOM 709 CA ASP A 51 1.380 0.526 -17.673 1.00 0.00 C ATOM 710 C ASP A 51 1.636 0.322 -16.183 1.00 0.00 C ATOM 711 O ASP A 51 2.558 -0.395 -15.795 1.00 0.00 O ATOM 712 CB ASP A 51 1.355 2.020 -18.000 1.00 0.00 C ATOM 713 CG ASP A 51 2.745 2.595 -18.190 1.00 0.00 C ATOM 714 OD1 ASP A 51 3.564 1.952 -18.879 1.00 0.00 O ATOM 715 OD2 ASP A 51 3.013 3.688 -17.649 1.00 0.00 O ATOM 0 H ASP A 51 -0.562 0.542 -18.464 1.00 0.00 H new ATOM 0 HA ASP A 51 2.190 0.054 -18.230 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.772 2.181 -18.907 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.850 2.556 -17.197 1.00 0.00 H new ATOM 720 N GLN A 52 0.815 0.959 -15.355 1.00 0.00 N ATOM 721 CA GLN A 52 0.955 0.849 -13.907 1.00 0.00 C ATOM 722 C GLN A 52 -0.369 1.145 -13.209 1.00 0.00 C ATOM 723 O GLN A 52 -1.384 1.394 -13.860 1.00 0.00 O ATOM 724 CB GLN A 52 2.036 1.806 -13.404 1.00 0.00 C ATOM 725 CG GLN A 52 3.403 1.560 -14.022 1.00 0.00 C ATOM 726 CD GLN A 52 4.421 2.610 -13.623 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.310 3.776 -14.003 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.423 2.201 -12.853 1.00 0.00 N ATOM 0 H GLN A 52 0.047 1.556 -15.661 1.00 0.00 H new ATOM 0 HA GLN A 52 1.248 -0.174 -13.672 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.730 2.830 -13.616 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.115 1.715 -12.321 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.763 0.577 -13.719 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.309 1.544 -15.108 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.476 1.225 -12.561 1.00 0.00 H new ATOM 0 HE22 GLN A 52 6.139 2.863 -12.554 1.00 0.00 H new ATOM 737 N TYR A 53 -0.350 1.116 -11.881 1.00 0.00 N ATOM 738 CA TYR A 53 -1.549 1.378 -11.094 1.00 0.00 C ATOM 739 C TYR A 53 -1.544 2.804 -10.552 1.00 0.00 C ATOM 740 O TYR A 53 -0.486 3.398 -10.346 1.00 0.00 O ATOM 741 CB TYR A 53 -1.655 0.381 -9.939 1.00 0.00 C ATOM 742 CG TYR A 53 -1.515 -1.061 -10.369 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.055 -1.504 -11.571 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.845 -1.982 -9.574 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.931 -2.821 -11.968 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.714 -3.301 -9.964 1.00 0.00 C ATOM 747 CZ TYR A 53 -1.259 -3.716 -11.161 1.00 0.00 C ATOM 748 OH TYR A 53 -1.133 -5.029 -11.552 1.00 0.00 O ATOM 0 H TYR A 53 0.482 0.914 -11.327 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.414 1.260 -11.747 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.884 0.608 -9.202 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.617 0.512 -9.444 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.581 -0.806 -12.206 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.419 -1.662 -8.635 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.358 -3.148 -12.905 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -0.188 -4.003 -9.335 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.632 -5.526 -10.872 1.00 0.00 H new ATOM 758 N TYR A 54 -2.734 3.347 -10.322 1.00 0.00 N ATOM 759 CA TYR A 54 -2.869 4.704 -9.806 1.00 0.00 C ATOM 760 C TYR A 54 -4.026 4.797 -8.816 1.00 0.00 C ATOM 761 O TYR A 54 -5.115 4.277 -9.064 1.00 0.00 O ATOM 762 CB TYR A 54 -3.084 5.691 -10.954 1.00 0.00 C ATOM 763 CG TYR A 54 -1.926 5.753 -11.924 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.776 4.797 -12.921 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.980 6.768 -11.842 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.719 4.850 -13.809 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.079 6.830 -12.727 1.00 0.00 C ATOM 768 CZ TYR A 54 0.206 5.868 -13.708 1.00 0.00 C ATOM 769 OH TYR A 54 1.260 5.925 -14.590 1.00 0.00 O ATOM 0 H TYR A 54 -3.620 2.868 -10.485 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.947 4.961 -9.285 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.987 5.413 -11.497 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.254 6.685 -10.540 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.498 3.998 -13.003 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.074 7.521 -11.073 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.618 4.098 -14.578 1.00 0.00 H new ATOM 0 HE2 TYR A 54 0.804 7.627 -12.651 1.00 0.00 H new ATOM 0 HH TYR A 54 1.818 6.703 -14.383 1.00 0.00 H new ATOM 779 N CYS A 55 -3.783 5.465 -7.693 1.00 0.00 N ATOM 780 CA CYS A 55 -4.803 5.629 -6.664 1.00 0.00 C ATOM 781 C CYS A 55 -5.812 6.702 -7.064 1.00 0.00 C ATOM 782 O CYS A 55 -5.503 7.598 -7.849 1.00 0.00 O ATOM 783 CB CYS A 55 -4.155 5.996 -5.328 1.00 0.00 C ATOM 784 SG CYS A 55 -3.523 7.703 -5.251 1.00 0.00 S ATOM 0 H CYS A 55 -2.888 5.902 -7.472 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.330 4.681 -6.556 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.885 5.854 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.333 5.307 -5.134 1.00 0.00 H new ATOM 789 N VAL A 56 -7.019 6.604 -6.518 1.00 0.00 N ATOM 790 CA VAL A 56 -8.074 7.566 -6.815 1.00 0.00 C ATOM 791 C VAL A 56 -7.523 8.987 -6.864 1.00 0.00 C ATOM 792 O VAL A 56 -7.764 9.724 -7.820 1.00 0.00 O ATOM 793 CB VAL A 56 -9.204 7.501 -5.771 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.662 7.784 -4.379 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.315 8.477 -6.128 1.00 0.00 C ATOM 0 H VAL A 56 -7.291 5.868 -5.867 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.478 7.301 -7.792 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.621 6.494 -5.774 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.475 7.734 -3.655 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.904 7.043 -4.126 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.218 8.779 -4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.105 8.418 -5.380 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.915 9.490 -6.154 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.722 8.223 -7.107 1.00 0.00 H new ATOM 805 N ASP A 57 -6.782 9.364 -5.829 1.00 0.00 N ATOM 806 CA ASP A 57 -6.195 10.697 -5.754 1.00 0.00 C ATOM 807 C ASP A 57 -5.446 11.034 -7.039 1.00 0.00 C ATOM 808 O ASP A 57 -5.876 11.887 -7.816 1.00 0.00 O ATOM 809 CB ASP A 57 -5.248 10.794 -4.556 1.00 0.00 C ATOM 810 CG ASP A 57 -5.971 11.161 -3.275 1.00 0.00 C ATOM 811 OD1 ASP A 57 -6.641 12.215 -3.252 1.00 0.00 O ATOM 812 OD2 ASP A 57 -5.867 10.394 -2.295 1.00 0.00 O ATOM 0 H ASP A 57 -6.573 8.766 -5.030 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.004 11.417 -5.627 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.738 9.840 -4.421 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.480 11.540 -4.763 1.00 0.00 H new ATOM 817 N CYS A 58 -4.322 10.360 -7.256 1.00 0.00 N ATOM 818 CA CYS A 58 -3.511 10.588 -8.446 1.00 0.00 C ATOM 819 C CYS A 58 -4.360 10.491 -9.710 1.00 0.00 C ATOM 820 O CYS A 58 -4.496 11.462 -10.455 1.00 0.00 O ATOM 821 CB CYS A 58 -2.365 9.575 -8.510 1.00 0.00 C ATOM 822 SG CYS A 58 -1.184 9.702 -7.129 1.00 0.00 S ATOM 0 H CYS A 58 -3.952 9.651 -6.623 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.096 11.594 -8.384 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.784 8.569 -8.525 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.827 9.710 -9.448 1.00 0.00 H new ATOM 827 N TYR A 59 -4.930 9.315 -9.945 1.00 0.00 N ATOM 828 CA TYR A 59 -5.764 9.090 -11.119 1.00 0.00 C ATOM 829 C TYR A 59 -6.495 10.368 -11.520 1.00 0.00 C ATOM 830 O TYR A 59 -6.581 10.704 -12.702 1.00 0.00 O ATOM 831 CB TYR A 59 -6.775 7.975 -10.847 1.00 0.00 C ATOM 832 CG TYR A 59 -7.509 7.508 -12.084 1.00 0.00 C ATOM 833 CD1 TYR A 59 -6.892 6.676 -13.009 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.820 7.900 -12.327 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.558 6.247 -14.141 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.494 7.475 -13.455 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.860 6.649 -14.359 1.00 0.00 C ATOM 838 OH TYR A 59 -9.528 6.225 -15.485 1.00 0.00 O ATOM 0 H TYR A 59 -4.830 8.502 -9.337 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.115 8.790 -11.942 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.256 7.127 -10.401 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.502 8.326 -10.114 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.874 6.359 -12.841 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.320 8.548 -11.622 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -7.063 5.601 -14.851 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.513 7.788 -13.628 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.435 6.597 -15.487 1.00 0.00 H new ATOM 848 N LYS A 60 -7.021 11.077 -10.528 1.00 0.00 N ATOM 849 CA LYS A 60 -7.743 12.320 -10.773 1.00 0.00 C ATOM 850 C LYS A 60 -6.789 13.427 -11.207 1.00 0.00 C ATOM 851 O LYS A 60 -7.049 14.139 -12.176 1.00 0.00 O ATOM 852 CB LYS A 60 -8.503 12.749 -9.516 1.00 0.00 C ATOM 853 CG LYS A 60 -9.442 13.921 -9.743 1.00 0.00 C ATOM 854 CD LYS A 60 -9.638 14.733 -8.474 1.00 0.00 C ATOM 855 CE LYS A 60 -9.987 16.180 -8.785 1.00 0.00 C ATOM 856 NZ LYS A 60 -8.779 16.981 -9.124 1.00 0.00 N ATOM 0 H LYS A 60 -6.961 10.812 -9.545 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.456 12.144 -11.578 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.077 11.901 -9.142 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.785 13.015 -8.740 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.041 14.562 -10.528 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.406 13.553 -10.093 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.432 14.287 -7.875 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -8.728 14.698 -7.875 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -10.690 16.213 -9.617 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.489 16.625 -7.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -9.059 17.961 -9.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -8.119 16.971 -8.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -8.314 16.571 -9.959 1.00 0.00 H new ATOM 870 N ASN A 61 -5.683 13.566 -10.484 1.00 0.00 N ATOM 871 CA ASN A 61 -4.689 14.587 -10.795 1.00 0.00 C ATOM 872 C ASN A 61 -3.980 14.273 -12.109 1.00 0.00 C ATOM 873 O ASN A 61 -3.225 15.094 -12.631 1.00 0.00 O ATOM 874 CB ASN A 61 -3.665 14.694 -9.663 1.00 0.00 C ATOM 875 CG ASN A 61 -2.651 13.567 -9.693 1.00 0.00 C ATOM 876 OD1 ASN A 61 -2.561 12.823 -10.670 1.00 0.00 O ATOM 877 ND2 ASN A 61 -1.881 13.435 -8.619 1.00 0.00 N ATOM 0 H ASN A 61 -5.452 12.984 -9.678 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.205 15.541 -10.900 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.145 15.649 -9.736 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.184 14.686 -8.705 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.181 12.694 -8.581 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.990 14.074 -7.832 1.00 0.00 H new ATOM 884 N PHE A 62 -4.229 13.081 -12.639 1.00 0.00 N ATOM 885 CA PHE A 62 -3.614 12.658 -13.892 1.00 0.00 C ATOM 886 C PHE A 62 -4.586 12.823 -15.058 1.00 0.00 C ATOM 887 O PHE A 62 -4.250 13.419 -16.081 1.00 0.00 O ATOM 888 CB PHE A 62 -3.160 11.200 -13.796 1.00 0.00 C ATOM 889 CG PHE A 62 -2.670 10.637 -15.099 1.00 0.00 C ATOM 890 CD1 PHE A 62 -1.416 10.969 -15.585 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.465 9.776 -15.839 1.00 0.00 C ATOM 892 CE1 PHE A 62 -0.962 10.452 -16.784 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.016 9.256 -17.039 1.00 0.00 C ATOM 894 CZ PHE A 62 -1.763 9.595 -17.512 1.00 0.00 C ATOM 0 H PHE A 62 -4.852 12.390 -12.221 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.745 13.291 -14.073 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.365 11.124 -13.055 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.990 10.592 -13.436 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.785 11.640 -15.020 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.446 9.508 -15.474 1.00 0.00 H new ATOM 0 HE1 PHE A 62 0.018 10.718 -17.151 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.644 8.585 -17.606 1.00 0.00 H new ATOM 0 HZ PHE A 62 -1.411 9.190 -18.449 1.00 0.00 H new ATOM 904 N VAL A 63 -5.793 12.290 -14.894 1.00 0.00 N ATOM 905 CA VAL A 63 -6.814 12.379 -15.931 1.00 0.00 C ATOM 906 C VAL A 63 -7.242 13.824 -16.159 1.00 0.00 C ATOM 907 O VAL A 63 -7.711 14.180 -17.240 1.00 0.00 O ATOM 908 CB VAL A 63 -8.054 11.538 -15.571 1.00 0.00 C ATOM 909 CG1 VAL A 63 -8.749 12.110 -14.345 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.010 11.467 -16.752 1.00 0.00 C ATOM 0 H VAL A 63 -6.087 11.793 -14.054 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.371 11.986 -16.846 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.729 10.525 -15.335 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.622 11.503 -14.106 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.060 12.104 -13.500 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -9.063 13.134 -14.549 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.880 10.869 -16.480 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.331 12.473 -17.021 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.505 11.007 -17.602 1.00 0.00 H new ATOM 920 N SER A 64 -7.076 14.653 -15.134 1.00 0.00 N ATOM 921 CA SER A 64 -7.449 16.060 -15.221 1.00 0.00 C ATOM 922 C SER A 64 -6.318 16.954 -14.720 1.00 0.00 C ATOM 923 O SER A 64 -5.853 16.811 -13.590 1.00 0.00 O ATOM 924 CB SER A 64 -8.719 16.325 -14.410 1.00 0.00 C ATOM 925 OG SER A 64 -9.213 17.631 -14.648 1.00 0.00 O ATOM 0 H SER A 64 -6.686 14.375 -14.234 1.00 0.00 H new ATOM 0 HA SER A 64 -7.639 16.295 -16.268 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.481 15.591 -14.672 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.508 16.200 -13.348 1.00 0.00 H new ATOM 0 HG SER A 64 -10.026 17.775 -14.119 1.00 0.00 H new ATOM 931 N GLY A 65 -5.879 17.876 -15.572 1.00 0.00 N ATOM 932 CA GLY A 65 -4.806 18.779 -15.200 1.00 0.00 C ATOM 933 C GLY A 65 -4.303 19.597 -16.373 1.00 0.00 C ATOM 934 O GLY A 65 -3.217 19.360 -16.902 1.00 0.00 O ATOM 0 H GLY A 65 -6.248 18.013 -16.513 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -5.156 19.451 -14.416 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -3.980 18.204 -14.781 1.00 0.00 H new ATOM 938 N PRO A 66 -5.105 20.584 -16.797 1.00 0.00 N ATOM 939 CA PRO A 66 -4.757 21.459 -17.921 1.00 0.00 C ATOM 940 C PRO A 66 -3.608 22.404 -17.585 1.00 0.00 C ATOM 941 O PRO A 66 -3.234 23.254 -18.394 1.00 0.00 O ATOM 942 CB PRO A 66 -6.044 22.250 -18.168 1.00 0.00 C ATOM 943 CG PRO A 66 -6.752 22.240 -16.857 1.00 0.00 C ATOM 944 CD PRO A 66 -6.414 20.924 -16.213 1.00 0.00 C ATOM 0 HA PRO A 66 -4.416 20.893 -18.788 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.827 23.268 -18.493 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.649 21.788 -18.948 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -6.430 23.074 -16.233 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -7.828 22.342 -16.994 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -6.360 21.010 -15.128 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.163 20.164 -16.435 1.00 0.00 H new ATOM 952 N SER A 67 -3.052 22.250 -16.388 1.00 0.00 N ATOM 953 CA SER A 67 -1.947 23.092 -15.944 1.00 0.00 C ATOM 954 C SER A 67 -0.641 22.303 -15.912 1.00 0.00 C ATOM 955 O SER A 67 -0.398 21.521 -14.994 1.00 0.00 O ATOM 956 CB SER A 67 -2.242 23.668 -14.558 1.00 0.00 C ATOM 957 OG SER A 67 -2.462 22.636 -13.613 1.00 0.00 O ATOM 0 H SER A 67 -3.348 21.550 -15.708 1.00 0.00 H new ATOM 0 HA SER A 67 -1.839 23.911 -16.655 1.00 0.00 H new ATOM 0 HB2 SER A 67 -1.408 24.290 -14.234 1.00 0.00 H new ATOM 0 HB3 SER A 67 -3.119 24.313 -14.608 1.00 0.00 H new ATOM 0 HG SER A 67 -1.849 21.893 -13.792 1.00 0.00 H new ATOM 963 N SER A 68 0.196 22.515 -16.923 1.00 0.00 N ATOM 964 CA SER A 68 1.475 21.822 -17.014 1.00 0.00 C ATOM 965 C SER A 68 2.600 22.680 -16.444 1.00 0.00 C ATOM 966 O SER A 68 3.276 23.403 -17.174 1.00 0.00 O ATOM 967 CB SER A 68 1.782 21.461 -18.469 1.00 0.00 C ATOM 968 OG SER A 68 3.045 20.830 -18.582 1.00 0.00 O ATOM 0 H SER A 68 0.011 23.161 -17.690 1.00 0.00 H new ATOM 0 HA SER A 68 1.406 20.907 -16.426 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.006 20.800 -18.854 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.766 22.362 -19.082 1.00 0.00 H new ATOM 0 HG SER A 68 3.217 20.608 -19.521 1.00 0.00 H new ATOM 974 N GLY A 69 2.794 22.595 -15.131 1.00 0.00 N ATOM 975 CA GLY A 69 3.838 23.369 -14.483 1.00 0.00 C ATOM 976 C GLY A 69 4.028 24.732 -15.119 1.00 0.00 C ATOM 977 O GLY A 69 5.121 25.289 -15.026 1.00 0.00 O ATOM 0 H GLY A 69 2.247 22.004 -14.505 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.592 23.495 -13.429 1.00 0.00 H new ATOM 0 HA3 GLY A 69 4.777 22.817 -14.528 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.290 -5.835 -0.698 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.251 7.960 -5.597 1.00 0.00 ZN