USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 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 NoAdj-H: A 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) 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 8 ASN : amide:sc= -2.07 K(o=-2.1,f=-2.9!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.123 (180deg=-0.497) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -54:sc= 0.0171 USER MOD Single : A 24 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.36) USER MOD Single : A 29 GLN : amide:sc= -0.0634 K(o=-0.063,f=-2.1!) USER MOD Single : A 30 GLN : amide:sc= -2.44! C(o=-2.4!,f=-3.7!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 96:sc= 0.219 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -58:sc= 0.23 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.552 -19.248 7.354 1.00 0.00 N ATOM 2 CA GLY A 1 -5.072 -17.892 7.545 1.00 0.00 C ATOM 3 C GLY A 1 -6.129 -16.853 7.225 1.00 0.00 C ATOM 4 O GLY A 1 -5.898 -15.953 6.416 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.793 -19.921 7.586 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.368 -19.418 7.976 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.840 -19.378 6.363 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.745 -17.767 8.577 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.200 -17.726 6.912 1.00 0.00 H new ATOM 8 N SER A 2 -7.290 -16.977 7.859 1.00 0.00 N ATOM 9 CA SER A 2 -8.387 -16.044 7.632 1.00 0.00 C ATOM 10 C SER A 2 -7.944 -14.609 7.899 1.00 0.00 C ATOM 11 O SER A 2 -7.990 -13.758 7.010 1.00 0.00 O ATOM 12 CB SER A 2 -9.578 -16.397 8.527 1.00 0.00 C ATOM 13 OG SER A 2 -10.295 -17.503 8.008 1.00 0.00 O ATOM 0 H SER A 2 -7.495 -17.714 8.534 1.00 0.00 H new ATOM 0 HA SER A 2 -8.689 -16.124 6.588 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.226 -16.627 9.532 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.242 -15.536 8.611 1.00 0.00 H new ATOM 0 HG SER A 2 -11.050 -17.710 8.598 1.00 0.00 H new ATOM 19 N SER A 3 -7.514 -14.347 9.129 1.00 0.00 N ATOM 20 CA SER A 3 -7.066 -13.015 9.515 1.00 0.00 C ATOM 21 C SER A 3 -5.732 -13.083 10.252 1.00 0.00 C ATOM 22 O SER A 3 -5.485 -14.006 11.028 1.00 0.00 O ATOM 23 CB SER A 3 -8.116 -12.337 10.399 1.00 0.00 C ATOM 24 OG SER A 3 -7.895 -10.940 10.471 1.00 0.00 O ATOM 0 H SER A 3 -7.467 -15.040 9.876 1.00 0.00 H new ATOM 0 HA SER A 3 -6.930 -12.427 8.607 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.112 -12.531 10.000 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.085 -12.766 11.401 1.00 0.00 H new ATOM 0 HG SER A 3 -8.579 -10.529 11.040 1.00 0.00 H new ATOM 30 N GLY A 4 -4.874 -12.098 10.002 1.00 0.00 N ATOM 31 CA GLY A 4 -3.575 -12.065 10.649 1.00 0.00 C ATOM 32 C GLY A 4 -3.675 -11.791 12.136 1.00 0.00 C ATOM 33 O GLY A 4 -4.491 -12.395 12.832 1.00 0.00 O ATOM 0 H GLY A 4 -5.055 -11.323 9.364 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.070 -13.018 10.491 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.959 -11.297 10.182 1.00 0.00 H new ATOM 37 N SER A 5 -2.841 -10.879 12.625 1.00 0.00 N ATOM 38 CA SER A 5 -2.834 -10.532 14.042 1.00 0.00 C ATOM 39 C SER A 5 -1.963 -9.305 14.297 1.00 0.00 C ATOM 40 O SER A 5 -0.864 -9.187 13.753 1.00 0.00 O ATOM 41 CB SER A 5 -2.331 -11.711 14.877 1.00 0.00 C ATOM 42 OG SER A 5 -1.006 -12.063 14.515 1.00 0.00 O ATOM 0 H SER A 5 -2.162 -10.367 12.062 1.00 0.00 H new ATOM 0 HA SER A 5 -3.857 -10.298 14.337 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.366 -11.452 15.935 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.990 -12.568 14.736 1.00 0.00 H new ATOM 0 HG SER A 5 -0.706 -12.818 15.064 1.00 0.00 H new ATOM 48 N SER A 6 -2.460 -8.395 15.126 1.00 0.00 N ATOM 49 CA SER A 6 -1.730 -7.175 15.451 1.00 0.00 C ATOM 50 C SER A 6 -0.298 -7.495 15.869 1.00 0.00 C ATOM 51 O SER A 6 -0.063 -8.078 16.927 1.00 0.00 O ATOM 52 CB SER A 6 -2.441 -6.412 16.570 1.00 0.00 C ATOM 53 OG SER A 6 -1.781 -5.191 16.853 1.00 0.00 O ATOM 0 H SER A 6 -3.367 -8.479 15.586 1.00 0.00 H new ATOM 0 HA SER A 6 -1.699 -6.550 14.558 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.473 -6.213 16.280 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.476 -7.027 17.469 1.00 0.00 H new ATOM 0 HG SER A 6 -2.255 -4.721 17.570 1.00 0.00 H new ATOM 59 N GLY A 7 0.657 -7.108 15.028 1.00 0.00 N ATOM 60 CA GLY A 7 2.055 -7.361 15.327 1.00 0.00 C ATOM 61 C GLY A 7 2.946 -7.194 14.113 1.00 0.00 C ATOM 62 O GLY A 7 3.893 -6.410 14.133 1.00 0.00 O ATOM 0 H GLY A 7 0.488 -6.624 14.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.384 -6.681 16.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.163 -8.373 15.717 1.00 0.00 H new ATOM 66 N ASN A 8 2.644 -7.934 13.051 1.00 0.00 N ATOM 67 CA ASN A 8 3.427 -7.866 11.823 1.00 0.00 C ATOM 68 C ASN A 8 3.497 -6.435 11.301 1.00 0.00 C ATOM 69 O ASN A 8 2.526 -5.680 11.355 1.00 0.00 O ATOM 70 CB ASN A 8 2.820 -8.781 10.755 1.00 0.00 C ATOM 71 CG ASN A 8 3.049 -8.259 9.350 1.00 0.00 C ATOM 72 OD1 ASN A 8 4.114 -8.465 8.766 1.00 0.00 O ATOM 73 ND2 ASN A 8 2.049 -7.582 8.800 1.00 0.00 N ATOM 0 H ASN A 8 1.862 -8.588 13.016 1.00 0.00 H new ATOM 0 HA ASN A 8 4.439 -8.202 12.048 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.253 -9.777 10.845 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.749 -8.882 10.932 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.145 -7.208 7.856 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.185 -7.436 9.321 1.00 0.00 H new ATOM 80 N PRO A 9 4.672 -6.050 10.783 1.00 0.00 N ATOM 81 CA PRO A 9 4.898 -4.708 10.242 1.00 0.00 C ATOM 82 C PRO A 9 4.138 -4.472 8.941 1.00 0.00 C ATOM 83 O PRO A 9 3.599 -5.407 8.347 1.00 0.00 O ATOM 84 CB PRO A 9 6.408 -4.674 9.991 1.00 0.00 C ATOM 85 CG PRO A 9 6.792 -6.102 9.803 1.00 0.00 C ATOM 86 CD PRO A 9 5.873 -6.898 10.687 1.00 0.00 C ATOM 0 HA PRO A 9 4.548 -3.932 10.922 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.650 -4.080 9.110 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.939 -4.228 10.832 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.686 -6.401 8.760 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.834 -6.265 10.076 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.644 -7.872 10.255 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.316 -7.080 11.666 1.00 0.00 H new ATOM 94 N HIS A 10 4.098 -3.218 8.502 1.00 0.00 N ATOM 95 CA HIS A 10 3.403 -2.861 7.270 1.00 0.00 C ATOM 96 C HIS A 10 3.696 -3.873 6.168 1.00 0.00 C ATOM 97 O HIS A 10 4.851 -4.227 5.927 1.00 0.00 O ATOM 98 CB HIS A 10 3.815 -1.460 6.816 1.00 0.00 C ATOM 99 CG HIS A 10 3.129 -0.360 7.566 1.00 0.00 C ATOM 100 ND1 HIS A 10 3.808 0.581 8.309 1.00 0.00 N ATOM 101 CD2 HIS A 10 1.816 -0.054 7.683 1.00 0.00 C ATOM 102 CE1 HIS A 10 2.942 1.418 8.853 1.00 0.00 C ATOM 103 NE2 HIS A 10 1.727 1.055 8.488 1.00 0.00 N ATOM 0 H HIS A 10 4.538 -2.432 8.981 1.00 0.00 H new ATOM 0 HA HIS A 10 2.332 -2.870 7.470 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.893 -1.351 6.934 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.599 -1.353 5.753 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.992 -0.583 7.228 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.187 2.256 9.488 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.862 1.522 8.760 1.00 0.00 H new ATOM 111 N LEU A 11 2.645 -4.337 5.502 1.00 0.00 N ATOM 112 CA LEU A 11 2.790 -5.310 4.424 1.00 0.00 C ATOM 113 C LEU A 11 1.577 -5.283 3.499 1.00 0.00 C ATOM 114 O LEU A 11 0.438 -5.170 3.954 1.00 0.00 O ATOM 115 CB LEU A 11 2.974 -6.715 5.001 1.00 0.00 C ATOM 116 CG LEU A 11 2.408 -7.863 4.165 1.00 0.00 C ATOM 117 CD1 LEU A 11 3.248 -9.118 4.343 1.00 0.00 C ATOM 118 CD2 LEU A 11 0.958 -8.132 4.541 1.00 0.00 C ATOM 0 H LEU A 11 1.683 -4.056 5.689 1.00 0.00 H new ATOM 0 HA LEU A 11 3.673 -5.043 3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.040 -6.889 5.147 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.508 -6.745 5.986 1.00 0.00 H new ATOM 0 HG LEU A 11 2.443 -7.573 3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.830 -9.924 3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.271 -8.919 4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.246 -9.411 5.393 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.571 -8.952 3.936 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.899 -8.400 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.363 -7.237 4.361 1.00 0.00 H new ATOM 130 N LEU A 12 1.829 -5.389 2.199 1.00 0.00 N ATOM 131 CA LEU A 12 0.758 -5.378 1.208 1.00 0.00 C ATOM 132 C LEU A 12 -0.232 -4.253 1.489 1.00 0.00 C ATOM 133 O LEU A 12 -1.446 -4.449 1.427 1.00 0.00 O ATOM 134 CB LEU A 12 0.030 -6.724 1.203 1.00 0.00 C ATOM 135 CG LEU A 12 0.584 -7.784 0.252 1.00 0.00 C ATOM 136 CD1 LEU A 12 1.668 -8.602 0.937 1.00 0.00 C ATOM 137 CD2 LEU A 12 -0.532 -8.688 -0.249 1.00 0.00 C ATOM 0 H LEU A 12 2.766 -5.484 1.806 1.00 0.00 H new ATOM 0 HA LEU A 12 1.204 -5.208 0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.048 -7.128 2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.015 -6.548 0.949 1.00 0.00 H new ATOM 0 HG LEU A 12 1.027 -7.278 -0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.050 -9.352 0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.481 -7.944 1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.251 -9.097 1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.118 -9.436 -0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.005 -9.186 0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.274 -8.091 -0.779 1.00 0.00 H new ATOM 149 N VAL A 13 0.295 -3.071 1.795 1.00 0.00 N ATOM 150 CA VAL A 13 -0.542 -1.912 2.081 1.00 0.00 C ATOM 151 C VAL A 13 -0.904 -1.166 0.802 1.00 0.00 C ATOM 152 O VAL A 13 -0.048 -0.914 -0.047 1.00 0.00 O ATOM 153 CB VAL A 13 0.158 -0.940 3.049 1.00 0.00 C ATOM 154 CG1 VAL A 13 -0.711 0.284 3.299 1.00 0.00 C ATOM 155 CG2 VAL A 13 0.496 -1.640 4.356 1.00 0.00 C ATOM 0 H VAL A 13 1.297 -2.891 1.851 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.452 -2.287 2.549 1.00 0.00 H new ATOM 0 HB VAL A 13 1.089 -0.607 2.591 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.200 0.959 3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.896 0.797 2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.660 -0.027 3.736 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.990 -0.938 5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.420 -2.004 4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.161 -2.481 4.157 1.00 0.00 H new ATOM 165 N LYS A 14 -2.178 -0.814 0.670 1.00 0.00 N ATOM 166 CA LYS A 14 -2.655 -0.095 -0.506 1.00 0.00 C ATOM 167 C LYS A 14 -1.840 1.173 -0.735 1.00 0.00 C ATOM 168 O LYS A 14 -1.797 2.058 0.121 1.00 0.00 O ATOM 169 CB LYS A 14 -4.136 0.258 -0.347 1.00 0.00 C ATOM 170 CG LYS A 14 -5.035 -0.953 -0.170 1.00 0.00 C ATOM 171 CD LYS A 14 -6.435 -0.550 0.260 1.00 0.00 C ATOM 172 CE LYS A 14 -7.277 -1.763 0.626 1.00 0.00 C ATOM 173 NZ LYS A 14 -6.684 -2.529 1.757 1.00 0.00 N ATOM 0 H LYS A 14 -2.899 -1.015 1.363 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.534 -0.745 -1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.253 0.916 0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.463 0.818 -1.223 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.087 -1.509 -1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.603 -1.622 0.574 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.374 0.123 1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.920 0.001 -0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.283 -1.439 0.894 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.373 -2.414 -0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.416 -3.122 2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.916 -3.133 1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.305 -1.867 2.464 1.00 0.00 H new ATOM 187 N TYR A 15 -1.198 1.258 -1.895 1.00 0.00 N ATOM 188 CA TYR A 15 -0.384 2.418 -2.236 1.00 0.00 C ATOM 189 C TYR A 15 -0.789 2.989 -3.591 1.00 0.00 C ATOM 190 O TYR A 15 -1.580 2.388 -4.320 1.00 0.00 O ATOM 191 CB TYR A 15 1.098 2.041 -2.251 1.00 0.00 C ATOM 192 CG TYR A 15 1.506 1.235 -3.462 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.787 1.855 -4.673 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.610 -0.150 -3.396 1.00 0.00 C ATOM 195 CE1 TYR A 15 2.158 1.122 -5.783 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.982 -0.891 -4.501 1.00 0.00 C ATOM 197 CZ TYR A 15 2.256 -0.251 -5.692 1.00 0.00 C ATOM 198 OH TYR A 15 2.626 -0.985 -6.794 1.00 0.00 O ATOM 0 H TYR A 15 -1.226 0.536 -2.615 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.550 3.182 -1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.696 2.951 -2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.328 1.471 -1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.714 2.930 -4.748 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.396 -0.655 -2.465 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.370 1.621 -6.717 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.058 -1.966 -4.433 1.00 0.00 H new ATOM 0 HH TYR A 15 2.648 -1.937 -6.561 1.00 0.00 H new ATOM 208 N HIS A 16 -0.239 4.152 -3.925 1.00 0.00 N ATOM 209 CA HIS A 16 -0.541 4.804 -5.194 1.00 0.00 C ATOM 210 C HIS A 16 0.573 4.562 -6.208 1.00 0.00 C ATOM 211 O HIS A 16 1.725 4.927 -5.976 1.00 0.00 O ATOM 212 CB HIS A 16 -0.741 6.305 -4.985 1.00 0.00 C ATOM 213 CG HIS A 16 -2.093 6.662 -4.450 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.251 6.544 -5.191 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.470 7.134 -3.240 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.281 6.930 -4.459 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.834 7.292 -3.270 1.00 0.00 N ATOM 0 H HIS A 16 0.418 4.662 -3.335 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.463 4.374 -5.585 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.021 6.672 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.588 6.819 -5.934 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.819 7.347 -2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.313 6.947 -4.778 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.408 7.633 -2.499 1.00 0.00 H new ATOM 225 N SER A 17 0.221 3.946 -7.331 1.00 0.00 N ATOM 226 CA SER A 17 1.193 3.653 -8.378 1.00 0.00 C ATOM 227 C SER A 17 1.405 4.865 -9.279 1.00 0.00 C ATOM 228 O SER A 17 1.505 4.738 -10.499 1.00 0.00 O ATOM 229 CB SER A 17 0.728 2.458 -9.214 1.00 0.00 C ATOM 230 OG SER A 17 1.815 1.860 -9.897 1.00 0.00 O ATOM 0 H SER A 17 -0.729 3.640 -7.540 1.00 0.00 H new ATOM 0 HA SER A 17 2.141 3.408 -7.900 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.251 1.721 -8.567 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.023 2.784 -9.934 1.00 0.00 H new ATOM 0 HG SER A 17 2.283 2.540 -10.426 1.00 0.00 H new ATOM 236 N GLY A 18 1.472 6.044 -8.668 1.00 0.00 N ATOM 237 CA GLY A 18 1.671 7.265 -9.428 1.00 0.00 C ATOM 238 C GLY A 18 2.068 8.436 -8.552 1.00 0.00 C ATOM 239 O GLY A 18 2.383 8.260 -7.374 1.00 0.00 O ATOM 0 H GLY A 18 1.392 6.176 -7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.443 7.100 -10.179 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.753 7.510 -9.962 1.00 0.00 H new ATOM 243 N PHE A 19 2.056 9.634 -9.127 1.00 0.00 N ATOM 244 CA PHE A 19 2.419 10.839 -8.391 1.00 0.00 C ATOM 245 C PHE A 19 1.257 11.826 -8.357 1.00 0.00 C ATOM 246 O PHE A 19 0.278 11.676 -9.087 1.00 0.00 O ATOM 247 CB PHE A 19 3.645 11.498 -9.025 1.00 0.00 C ATOM 248 CG PHE A 19 4.910 10.706 -8.850 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.397 10.424 -7.583 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.612 10.244 -9.951 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.560 9.696 -7.420 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.777 9.515 -9.794 1.00 0.00 C ATOM 253 CZ PHE A 19 7.250 9.240 -8.527 1.00 0.00 C ATOM 0 H PHE A 19 1.799 9.796 -10.101 1.00 0.00 H new ATOM 0 HA PHE A 19 2.658 10.552 -7.367 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.460 11.642 -10.090 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.782 12.487 -8.589 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.862 10.777 -6.714 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.245 10.456 -10.945 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.930 9.483 -6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.315 9.162 -10.661 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.158 8.669 -8.401 1.00 0.00 H new ATOM 263 N PHE A 20 1.373 12.838 -7.503 1.00 0.00 N ATOM 264 CA PHE A 20 0.333 13.851 -7.370 1.00 0.00 C ATOM 265 C PHE A 20 0.850 15.221 -7.797 1.00 0.00 C ATOM 266 O PHE A 20 1.378 15.980 -6.983 1.00 0.00 O ATOM 267 CB PHE A 20 -0.171 13.910 -5.927 1.00 0.00 C ATOM 268 CG PHE A 20 -1.382 14.780 -5.749 1.00 0.00 C ATOM 269 CD1 PHE A 20 -2.608 14.399 -6.271 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.295 15.980 -5.061 1.00 0.00 C ATOM 271 CE1 PHE A 20 -3.724 15.198 -6.110 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.409 16.782 -4.896 1.00 0.00 C ATOM 273 CZ PHE A 20 -3.624 16.391 -5.422 1.00 0.00 C ATOM 0 H PHE A 20 2.178 12.978 -6.892 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.494 13.574 -8.024 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.407 12.900 -5.592 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.629 14.280 -5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.692 13.467 -6.810 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.347 16.292 -4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.674 14.890 -6.522 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.329 17.714 -4.356 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.495 17.017 -5.296 1.00 0.00 H new ATOM 283 N VAL A 21 0.696 15.533 -9.080 1.00 0.00 N ATOM 284 CA VAL A 21 1.147 16.811 -9.616 1.00 0.00 C ATOM 285 C VAL A 21 -0.015 17.596 -10.216 1.00 0.00 C ATOM 286 O VAL A 21 -0.942 17.016 -10.782 1.00 0.00 O ATOM 287 CB VAL A 21 2.232 16.618 -10.693 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.480 15.996 -10.086 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.701 15.765 -11.835 1.00 0.00 C ATOM 0 H VAL A 21 0.262 14.917 -9.768 1.00 0.00 H new ATOM 0 HA VAL A 21 1.569 17.372 -8.782 1.00 0.00 H new ATOM 0 HB VAL A 21 2.501 17.595 -11.095 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.236 15.867 -10.861 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.869 16.649 -9.305 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.231 15.026 -9.657 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.480 15.638 -12.587 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.404 14.789 -11.452 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.838 16.256 -12.285 1.00 0.00 H new ATOM 299 N ASP A 22 0.043 18.917 -10.089 1.00 0.00 N ATOM 300 CA ASP A 22 -1.003 19.783 -10.621 1.00 0.00 C ATOM 301 C ASP A 22 -2.312 19.582 -9.863 1.00 0.00 C ATOM 302 O ASP A 22 -3.395 19.777 -10.411 1.00 0.00 O ATOM 303 CB ASP A 22 -1.215 19.508 -12.110 1.00 0.00 C ATOM 304 CG ASP A 22 -1.833 20.687 -12.835 1.00 0.00 C ATOM 305 OD1 ASP A 22 -1.379 21.827 -12.606 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.771 20.470 -13.631 1.00 0.00 O ATOM 0 H ASP A 22 0.803 19.412 -9.622 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.684 20.817 -10.493 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.258 19.263 -12.571 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.858 18.636 -12.227 1.00 0.00 H new ATOM 311 N GLY A 23 -2.202 19.188 -8.597 1.00 0.00 N ATOM 312 CA GLY A 23 -3.384 18.966 -7.785 1.00 0.00 C ATOM 313 C GLY A 23 -4.196 17.775 -8.255 1.00 0.00 C ATOM 314 O GLY A 23 -5.424 17.779 -8.171 1.00 0.00 O ATOM 0 H GLY A 23 -1.316 19.019 -8.120 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.085 18.811 -6.748 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.009 19.859 -7.807 1.00 0.00 H new ATOM 318 N LYS A 24 -3.509 16.753 -8.755 1.00 0.00 N ATOM 319 CA LYS A 24 -4.174 15.550 -9.242 1.00 0.00 C ATOM 320 C LYS A 24 -3.199 14.379 -9.308 1.00 0.00 C ATOM 321 O LYS A 24 -1.989 14.572 -9.435 1.00 0.00 O ATOM 322 CB LYS A 24 -4.779 15.801 -10.625 1.00 0.00 C ATOM 323 CG LYS A 24 -6.151 16.451 -10.579 1.00 0.00 C ATOM 324 CD LYS A 24 -6.931 16.199 -11.858 1.00 0.00 C ATOM 325 CE LYS A 24 -6.467 17.112 -12.984 1.00 0.00 C ATOM 326 NZ LYS A 24 -5.351 16.509 -13.763 1.00 0.00 N ATOM 0 H LYS A 24 -2.492 16.734 -8.834 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.972 15.298 -8.543 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.104 16.437 -11.198 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.853 14.853 -11.158 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.710 16.062 -9.728 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.041 17.524 -10.424 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.811 15.158 -12.159 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.994 16.357 -11.674 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.304 17.321 -13.651 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.145 18.067 -12.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.371 16.873 -14.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.444 16.758 -13.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.457 15.475 -13.778 1.00 0.00 H new ATOM 340 N PHE A 25 -3.732 13.165 -9.221 1.00 0.00 N ATOM 341 CA PHE A 25 -2.908 11.963 -9.272 1.00 0.00 C ATOM 342 C PHE A 25 -2.733 11.483 -10.710 1.00 0.00 C ATOM 343 O PHE A 25 -3.537 11.804 -11.586 1.00 0.00 O ATOM 344 CB PHE A 25 -3.536 10.853 -8.426 1.00 0.00 C ATOM 345 CG PHE A 25 -3.080 10.858 -6.995 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.779 10.508 -6.668 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.950 11.213 -5.977 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.355 10.512 -5.353 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.531 11.219 -4.659 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.232 10.867 -4.347 1.00 0.00 C ATOM 0 H PHE A 25 -4.731 12.987 -9.115 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.926 12.209 -8.868 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.621 10.956 -8.453 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.296 9.888 -8.872 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.089 10.229 -7.450 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.967 11.488 -6.215 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.339 10.238 -5.112 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.219 11.499 -3.874 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.903 10.869 -3.318 1.00 0.00 H new ATOM 360 N LEU A 26 -1.675 10.716 -10.945 1.00 0.00 N ATOM 361 CA LEU A 26 -1.392 10.192 -12.277 1.00 0.00 C ATOM 362 C LEU A 26 -1.686 8.696 -12.348 1.00 0.00 C ATOM 363 O LEU A 26 -1.514 8.068 -13.393 1.00 0.00 O ATOM 364 CB LEU A 26 0.068 10.454 -12.650 1.00 0.00 C ATOM 365 CG LEU A 26 0.405 11.884 -13.076 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.264 12.218 -14.400 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.016 12.874 -11.999 1.00 0.00 C ATOM 0 H LEU A 26 -0.999 10.443 -10.232 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.040 10.705 -12.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.693 10.194 -11.796 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.341 9.780 -13.462 1.00 0.00 H new ATOM 0 HG LEU A 26 1.484 11.959 -13.209 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.013 13.239 -14.687 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.086 11.529 -15.168 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.345 12.126 -14.295 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.231 13.886 -12.319 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.091 12.798 -11.835 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.510 12.648 -11.071 1.00 0.00 H new ATOM 379 N CYS A 27 -2.129 8.132 -11.230 1.00 0.00 N ATOM 380 CA CYS A 27 -2.449 6.711 -11.165 1.00 0.00 C ATOM 381 C CYS A 27 -3.959 6.491 -11.187 1.00 0.00 C ATOM 382 O CYS A 27 -4.469 5.701 -11.982 1.00 0.00 O ATOM 383 CB CYS A 27 -1.852 6.091 -9.899 1.00 0.00 C ATOM 384 SG CYS A 27 -2.083 7.095 -8.397 1.00 0.00 S ATOM 0 H CYS A 27 -2.275 8.637 -10.356 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.016 6.226 -12.040 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.302 5.111 -9.740 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.785 5.930 -10.055 1.00 0.00 H new ATOM 389 N CYS A 28 -4.667 7.196 -10.312 1.00 0.00 N ATOM 390 CA CYS A 28 -6.118 7.078 -10.231 1.00 0.00 C ATOM 391 C CYS A 28 -6.790 8.409 -10.556 1.00 0.00 C ATOM 392 O CYS A 28 -7.964 8.613 -10.249 1.00 0.00 O ATOM 393 CB CYS A 28 -6.536 6.612 -8.835 1.00 0.00 C ATOM 394 SG CYS A 28 -5.579 7.366 -7.481 1.00 0.00 S ATOM 0 H CYS A 28 -4.260 7.855 -9.649 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.439 6.339 -10.965 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.592 6.839 -8.689 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.432 5.528 -8.779 1.00 0.00 H new ATOM 399 N GLN A 29 -6.037 9.309 -11.180 1.00 0.00 N ATOM 400 CA GLN A 29 -6.559 10.620 -11.547 1.00 0.00 C ATOM 401 C GLN A 29 -7.455 11.176 -10.445 1.00 0.00 C ATOM 402 O GLN A 29 -8.396 11.922 -10.715 1.00 0.00 O ATOM 403 CB GLN A 29 -7.341 10.532 -12.859 1.00 0.00 C ATOM 404 CG GLN A 29 -6.553 9.899 -13.995 1.00 0.00 C ATOM 405 CD GLN A 29 -5.136 10.431 -14.089 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.170 9.688 -13.920 1.00 0.00 O ATOM 407 NE2 GLN A 29 -5.006 11.724 -14.360 1.00 0.00 N ATOM 0 H GLN A 29 -5.063 9.154 -11.442 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.714 11.296 -11.680 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.250 9.954 -12.692 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.650 11.534 -13.156 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.523 8.819 -13.854 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.069 10.083 -14.937 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.835 12.303 -14.493 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.077 12.138 -14.436 1.00 0.00 H new ATOM 416 N GLN A 30 -7.154 10.809 -9.203 1.00 0.00 N ATOM 417 CA GLN A 30 -7.933 11.272 -8.061 1.00 0.00 C ATOM 418 C GLN A 30 -7.576 12.712 -7.706 1.00 0.00 C ATOM 419 O GLN A 30 -6.411 13.034 -7.475 1.00 0.00 O ATOM 420 CB GLN A 30 -7.695 10.363 -6.854 1.00 0.00 C ATOM 421 CG GLN A 30 -8.638 9.172 -6.795 1.00 0.00 C ATOM 422 CD GLN A 30 -8.920 8.720 -5.375 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.751 9.304 -4.679 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.227 7.675 -4.937 1.00 0.00 N ATOM 0 H GLN A 30 -6.377 10.193 -8.963 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.988 11.235 -8.333 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.667 10.001 -6.879 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.805 10.949 -5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.577 9.433 -7.282 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.207 8.344 -7.357 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.548 7.221 -5.548 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.374 7.326 -3.990 1.00 0.00 H new ATOM 433 N SER A 31 -8.587 13.574 -7.665 1.00 0.00 N ATOM 434 CA SER A 31 -8.379 14.981 -7.343 1.00 0.00 C ATOM 435 C SER A 31 -7.770 15.136 -5.953 1.00 0.00 C ATOM 436 O SER A 31 -6.920 15.997 -5.727 1.00 0.00 O ATOM 437 CB SER A 31 -9.703 15.744 -7.420 1.00 0.00 C ATOM 438 OG SER A 31 -9.564 17.057 -6.906 1.00 0.00 O ATOM 0 H SER A 31 -9.558 13.323 -7.851 1.00 0.00 H new ATOM 0 HA SER A 31 -7.685 15.397 -8.073 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.041 15.789 -8.455 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.468 15.209 -6.858 1.00 0.00 H new ATOM 0 HG SER A 31 -10.423 17.525 -6.967 1.00 0.00 H new ATOM 444 N CYS A 32 -8.211 14.294 -5.024 1.00 0.00 N ATOM 445 CA CYS A 32 -7.713 14.335 -3.655 1.00 0.00 C ATOM 446 C CYS A 32 -6.217 14.033 -3.611 1.00 0.00 C ATOM 447 O CYS A 32 -5.752 13.056 -4.199 1.00 0.00 O ATOM 448 CB CYS A 32 -8.472 13.334 -2.782 1.00 0.00 C ATOM 449 SG CYS A 32 -8.586 13.813 -1.029 1.00 0.00 S ATOM 0 H CYS A 32 -8.913 13.574 -5.195 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.875 15.341 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.479 13.211 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.982 12.363 -2.851 1.00 0.00 H new ATOM 0 HG CYS A 32 -9.247 12.906 -0.373 1.00 0.00 H new ATOM 454 N LYS A 33 -5.468 14.878 -2.911 1.00 0.00 N ATOM 455 CA LYS A 33 -4.026 14.702 -2.788 1.00 0.00 C ATOM 456 C LYS A 33 -3.697 13.497 -1.913 1.00 0.00 C ATOM 457 O LYS A 33 -2.787 12.727 -2.217 1.00 0.00 O ATOM 458 CB LYS A 33 -3.386 15.962 -2.200 1.00 0.00 C ATOM 459 CG LYS A 33 -3.753 16.210 -0.748 1.00 0.00 C ATOM 460 CD LYS A 33 -3.146 17.504 -0.232 1.00 0.00 C ATOM 461 CE LYS A 33 -1.698 17.311 0.191 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.122 18.551 0.780 1.00 0.00 N ATOM 0 H LYS A 33 -5.836 15.692 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.621 14.527 -3.785 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.302 15.881 -2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.688 16.824 -2.795 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.838 16.251 -0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.408 15.376 -0.137 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.201 18.268 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.728 17.868 0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.637 16.501 0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.105 17.009 -0.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.134 18.378 1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.157 19.317 0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.672 18.825 1.619 1.00 0.00 H new ATOM 476 N ALA A 34 -4.445 13.339 -0.826 1.00 0.00 N ATOM 477 CA ALA A 34 -4.234 12.226 0.091 1.00 0.00 C ATOM 478 C ALA A 34 -5.353 11.196 -0.030 1.00 0.00 C ATOM 479 O ALA A 34 -5.776 10.606 0.963 1.00 0.00 O ATOM 480 CB ALA A 34 -4.133 12.732 1.522 1.00 0.00 C ATOM 0 H ALA A 34 -5.202 13.968 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.296 11.739 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.976 11.890 2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.295 13.424 1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.056 13.245 1.792 1.00 0.00 H new ATOM 486 N ALA A 35 -5.829 10.987 -1.254 1.00 0.00 N ATOM 487 CA ALA A 35 -6.897 10.028 -1.504 1.00 0.00 C ATOM 488 C ALA A 35 -6.474 8.618 -1.107 1.00 0.00 C ATOM 489 O ALA A 35 -5.295 8.335 -0.891 1.00 0.00 O ATOM 490 CB ALA A 35 -7.307 10.065 -2.968 1.00 0.00 C ATOM 0 H ALA A 35 -5.491 11.469 -2.087 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.753 10.308 -0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.106 9.344 -3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.660 11.065 -3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.450 9.813 -3.592 1.00 0.00 H new ATOM 496 N PRO A 36 -7.456 7.711 -1.006 1.00 0.00 N ATOM 497 CA PRO A 36 -7.209 6.314 -0.635 1.00 0.00 C ATOM 498 C PRO A 36 -6.476 5.544 -1.727 1.00 0.00 C ATOM 499 O PRO A 36 -6.858 5.590 -2.896 1.00 0.00 O ATOM 500 CB PRO A 36 -8.616 5.746 -0.433 1.00 0.00 C ATOM 501 CG PRO A 36 -9.495 6.604 -1.276 1.00 0.00 C ATOM 502 CD PRO A 36 -8.884 7.977 -1.249 1.00 0.00 C ATOM 0 HA PRO A 36 -6.571 6.234 0.245 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.669 4.702 -0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.912 5.785 0.615 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.551 6.222 -2.295 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.513 6.622 -0.886 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.040 8.505 -2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.317 8.594 -0.462 1.00 0.00 H new ATOM 510 N GLY A 37 -5.420 4.835 -1.340 1.00 0.00 N ATOM 511 CA GLY A 37 -4.650 4.064 -2.299 1.00 0.00 C ATOM 512 C GLY A 37 -5.530 3.342 -3.300 1.00 0.00 C ATOM 513 O GLY A 37 -6.394 2.552 -2.922 1.00 0.00 O ATOM 0 H GLY A 37 -5.084 4.781 -0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.968 4.728 -2.831 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.037 3.336 -1.767 1.00 0.00 H new ATOM 517 N CYS A 38 -5.309 3.613 -4.582 1.00 0.00 N ATOM 518 CA CYS A 38 -6.089 2.987 -5.642 1.00 0.00 C ATOM 519 C CYS A 38 -5.659 1.537 -5.849 1.00 0.00 C ATOM 520 O CYS A 38 -6.483 0.665 -6.126 1.00 0.00 O ATOM 521 CB CYS A 38 -5.933 3.767 -6.949 1.00 0.00 C ATOM 522 SG CYS A 38 -4.211 3.927 -7.518 1.00 0.00 S ATOM 0 H CYS A 38 -4.595 4.263 -4.912 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.137 2.999 -5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.517 3.273 -7.726 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.355 4.763 -6.818 1.00 0.00 H new ATOM 527 N THR A 39 -4.361 1.285 -5.711 1.00 0.00 N ATOM 528 CA THR A 39 -3.820 -0.057 -5.882 1.00 0.00 C ATOM 529 C THR A 39 -4.212 -0.961 -4.719 1.00 0.00 C ATOM 530 O THR A 39 -3.502 -1.043 -3.717 1.00 0.00 O ATOM 531 CB THR A 39 -2.284 -0.033 -6.003 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.879 1.008 -6.898 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.759 -1.370 -6.503 1.00 0.00 C ATOM 0 H THR A 39 -3.665 1.994 -5.481 1.00 0.00 H new ATOM 0 HA THR A 39 -4.244 -0.452 -6.805 1.00 0.00 H new ATOM 0 HB THR A 39 -1.867 0.156 -5.014 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.645 1.809 -6.384 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.673 -1.328 -6.580 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.043 -2.157 -5.804 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.184 -1.584 -7.483 1.00 0.00 H new ATOM 541 N LEU A 40 -5.347 -1.638 -4.860 1.00 0.00 N ATOM 542 CA LEU A 40 -5.834 -2.538 -3.820 1.00 0.00 C ATOM 543 C LEU A 40 -6.261 -3.876 -4.415 1.00 0.00 C ATOM 544 O LEU A 40 -6.528 -3.978 -5.612 1.00 0.00 O ATOM 545 CB LEU A 40 -7.008 -1.900 -3.075 1.00 0.00 C ATOM 546 CG LEU A 40 -8.142 -1.360 -3.948 1.00 0.00 C ATOM 547 CD1 LEU A 40 -8.959 -2.504 -4.529 1.00 0.00 C ATOM 548 CD2 LEU A 40 -9.033 -0.422 -3.144 1.00 0.00 C ATOM 0 H LEU A 40 -5.946 -1.581 -5.683 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.020 -2.717 -3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.424 -2.640 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.624 -1.082 -2.465 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.704 -0.797 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.761 -2.101 -5.147 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.315 -3.138 -5.138 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.387 -3.094 -3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.835 -0.047 -3.780 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.462 -0.962 -2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.441 0.415 -2.775 1.00 0.00 H new ATOM 560 N TRP A 41 -6.324 -4.899 -3.570 1.00 0.00 N ATOM 561 CA TRP A 41 -6.720 -6.232 -4.012 1.00 0.00 C ATOM 562 C TRP A 41 -6.252 -6.493 -5.439 1.00 0.00 C ATOM 563 O TRP A 41 -7.042 -6.883 -6.298 1.00 0.00 O ATOM 564 CB TRP A 41 -8.240 -6.390 -3.923 1.00 0.00 C ATOM 565 CG TRP A 41 -8.773 -6.230 -2.532 1.00 0.00 C ATOM 566 CD1 TRP A 41 -9.283 -5.092 -1.975 1.00 0.00 C ATOM 567 CD2 TRP A 41 -8.846 -7.241 -1.522 1.00 0.00 C ATOM 568 NE1 TRP A 41 -9.670 -5.335 -0.679 1.00 0.00 N ATOM 569 CE2 TRP A 41 -9.414 -6.647 -0.377 1.00 0.00 C ATOM 570 CE3 TRP A 41 -8.491 -8.592 -1.472 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -9.631 -7.357 0.801 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -8.706 -9.295 -0.302 1.00 0.00 C ATOM 573 CH2 TRP A 41 -9.272 -8.677 0.821 1.00 0.00 C ATOM 0 H TRP A 41 -6.106 -4.831 -2.576 1.00 0.00 H new ATOM 0 HA TRP A 41 -6.247 -6.962 -3.355 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -8.713 -5.654 -4.573 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -8.519 -7.374 -4.300 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -9.369 -4.141 -2.479 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -10.081 -4.650 -0.045 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -8.056 -9.078 -2.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -10.067 -6.883 1.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -8.433 -10.339 -0.252 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -9.428 -9.254 1.720 1.00 0.00 H new ATOM 584 N GLU A 42 -4.964 -6.278 -5.683 1.00 0.00 N ATOM 585 CA GLU A 42 -4.392 -6.491 -7.008 1.00 0.00 C ATOM 586 C GLU A 42 -3.393 -7.645 -6.989 1.00 0.00 C ATOM 587 O GLU A 42 -2.356 -7.592 -7.652 1.00 0.00 O ATOM 588 CB GLU A 42 -3.706 -5.216 -7.503 1.00 0.00 C ATOM 589 CG GLU A 42 -2.615 -4.711 -6.573 1.00 0.00 C ATOM 590 CD GLU A 42 -1.254 -5.293 -6.901 1.00 0.00 C ATOM 591 OE1 GLU A 42 -0.811 -5.150 -8.059 1.00 0.00 O ATOM 592 OE2 GLU A 42 -0.632 -5.890 -5.998 1.00 0.00 O ATOM 0 H GLU A 42 -4.297 -5.957 -4.982 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.203 -6.746 -7.690 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.275 -5.404 -8.486 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.456 -4.435 -7.627 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.565 -3.624 -6.634 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.875 -4.961 -5.544 1.00 0.00 H new ATOM 599 N ALA A 43 -3.712 -8.685 -6.227 1.00 0.00 N ATOM 600 CA ALA A 43 -2.845 -9.851 -6.123 1.00 0.00 C ATOM 601 C ALA A 43 -3.021 -10.774 -7.324 1.00 0.00 C ATOM 602 O ALA A 43 -2.042 -11.205 -7.937 1.00 0.00 O ATOM 603 CB ALA A 43 -3.125 -10.604 -4.830 1.00 0.00 C ATOM 0 H ALA A 43 -4.566 -8.744 -5.672 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.811 -9.505 -6.112 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.470 -11.473 -4.766 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.941 -9.947 -3.980 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.165 -10.932 -4.818 1.00 0.00 H new ATOM 609 N TYR A 44 -4.271 -11.075 -7.655 1.00 0.00 N ATOM 610 CA TYR A 44 -4.574 -11.950 -8.781 1.00 0.00 C ATOM 611 C TYR A 44 -3.795 -11.530 -10.023 1.00 0.00 C ATOM 612 O TYR A 44 -3.943 -10.411 -10.514 1.00 0.00 O ATOM 613 CB TYR A 44 -6.074 -11.933 -9.078 1.00 0.00 C ATOM 614 CG TYR A 44 -6.518 -13.031 -10.019 1.00 0.00 C ATOM 615 CD1 TYR A 44 -6.729 -14.324 -9.560 1.00 0.00 C ATOM 616 CD2 TYR A 44 -6.726 -12.773 -11.368 1.00 0.00 C ATOM 617 CE1 TYR A 44 -7.134 -15.330 -10.416 1.00 0.00 C ATOM 618 CE2 TYR A 44 -7.132 -13.772 -12.231 1.00 0.00 C ATOM 619 CZ TYR A 44 -7.334 -15.048 -11.751 1.00 0.00 C ATOM 620 OH TYR A 44 -7.737 -16.047 -12.608 1.00 0.00 O ATOM 0 H TYR A 44 -5.091 -10.726 -7.160 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.274 -12.963 -8.511 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.622 -12.026 -8.141 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.340 -10.968 -9.509 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.574 -14.548 -8.515 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.568 -11.775 -11.748 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.293 -16.331 -10.042 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.290 -13.554 -13.277 1.00 0.00 H new ATOM 0 HH TYR A 44 -7.833 -15.683 -13.513 1.00 0.00 H new ATOM 630 N SER A 45 -2.963 -12.437 -10.527 1.00 0.00 N ATOM 631 CA SER A 45 -2.156 -12.160 -11.709 1.00 0.00 C ATOM 632 C SER A 45 -3.021 -12.150 -12.967 1.00 0.00 C ATOM 633 O SER A 45 -4.230 -12.367 -12.903 1.00 0.00 O ATOM 634 CB SER A 45 -1.045 -13.202 -11.850 1.00 0.00 C ATOM 635 OG SER A 45 -1.581 -14.510 -11.942 1.00 0.00 O ATOM 0 H SER A 45 -2.831 -13.369 -10.135 1.00 0.00 H new ATOM 0 HA SER A 45 -1.707 -11.174 -11.589 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.450 -12.986 -12.738 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.373 -13.140 -10.994 1.00 0.00 H new ATOM 0 HG SER A 45 -0.851 -15.157 -12.033 1.00 0.00 H new ATOM 641 N GLY A 46 -2.390 -11.896 -14.109 1.00 0.00 N ATOM 642 CA GLY A 46 -3.117 -11.861 -15.365 1.00 0.00 C ATOM 643 C GLY A 46 -3.764 -13.191 -15.697 1.00 0.00 C ATOM 644 O GLY A 46 -3.242 -14.258 -15.372 1.00 0.00 O ATOM 0 H GLY A 46 -1.389 -11.714 -14.187 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.885 -11.089 -15.315 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.435 -11.581 -16.168 1.00 0.00 H new ATOM 648 N PRO A 47 -4.929 -13.137 -16.359 1.00 0.00 N ATOM 649 CA PRO A 47 -5.675 -14.339 -16.748 1.00 0.00 C ATOM 650 C PRO A 47 -4.973 -15.124 -17.850 1.00 0.00 C ATOM 651 O PRO A 47 -5.055 -16.351 -17.899 1.00 0.00 O ATOM 652 CB PRO A 47 -7.007 -13.780 -17.255 1.00 0.00 C ATOM 653 CG PRO A 47 -6.692 -12.393 -17.697 1.00 0.00 C ATOM 654 CD PRO A 47 -5.609 -11.901 -16.778 1.00 0.00 C ATOM 0 HA PRO A 47 -5.779 -15.041 -15.921 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.400 -14.378 -18.077 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.762 -13.783 -16.469 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.359 -12.380 -18.735 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.574 -11.755 -17.638 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.927 -11.221 -17.288 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.020 -11.360 -15.926 1.00 0.00 H new ATOM 662 N SER A 48 -4.283 -14.409 -18.734 1.00 0.00 N ATOM 663 CA SER A 48 -3.570 -15.040 -19.838 1.00 0.00 C ATOM 664 C SER A 48 -2.088 -14.674 -19.807 1.00 0.00 C ATOM 665 O SER A 48 -1.685 -13.733 -19.125 1.00 0.00 O ATOM 666 CB SER A 48 -4.183 -14.619 -21.175 1.00 0.00 C ATOM 667 OG SER A 48 -4.245 -13.209 -21.287 1.00 0.00 O ATOM 0 H SER A 48 -4.203 -13.393 -18.707 1.00 0.00 H new ATOM 0 HA SER A 48 -3.662 -16.121 -19.728 1.00 0.00 H new ATOM 0 HB2 SER A 48 -3.590 -15.026 -21.994 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.185 -15.038 -21.267 1.00 0.00 H new ATOM 0 HG SER A 48 -4.639 -12.966 -22.151 1.00 0.00 H new ATOM 673 N SER A 49 -1.285 -15.427 -20.550 1.00 0.00 N ATOM 674 CA SER A 49 0.152 -15.186 -20.607 1.00 0.00 C ATOM 675 C SER A 49 0.744 -15.094 -19.203 1.00 0.00 C ATOM 676 O SER A 49 1.586 -14.243 -18.926 1.00 0.00 O ATOM 677 CB SER A 49 0.445 -13.898 -21.380 1.00 0.00 C ATOM 678 OG SER A 49 1.822 -13.799 -21.703 1.00 0.00 O ATOM 0 H SER A 49 -1.605 -16.209 -21.121 1.00 0.00 H new ATOM 0 HA SER A 49 0.615 -16.026 -21.125 1.00 0.00 H new ATOM 0 HB2 SER A 49 -0.149 -13.876 -22.294 1.00 0.00 H new ATOM 0 HB3 SER A 49 0.145 -13.036 -20.784 1.00 0.00 H new ATOM 0 HG SER A 49 2.354 -13.826 -20.880 1.00 0.00 H new ATOM 684 N GLY A 50 0.293 -15.980 -18.319 1.00 0.00 N ATOM 685 CA GLY A 50 0.787 -15.984 -16.954 1.00 0.00 C ATOM 686 C GLY A 50 1.962 -16.923 -16.765 1.00 0.00 C ATOM 687 O GLY A 50 3.053 -16.459 -16.438 1.00 0.00 O ATOM 0 H GLY A 50 -0.405 -16.695 -18.524 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.085 -14.973 -16.676 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.019 -16.275 -16.280 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.671 6.214 -7.171 1.00 0.00 ZN