USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 396 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 51 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -6.84! C(o=-8.9!,f=-6.8!) USER MOD Set 2.1: A 36 ASN :FLIP amide:sc= 0 F(o=-4.4,f=-3.5) USER MOD Set 2.2: A 39 ASN : amide:sc= -3.49 K(o=-3.5,f=-5.9!) USER MOD Single : A 1 LEU N :NH3+ -116:sc= -1.78! (180deg=-2.17!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 153:sc= -0.0145 (180deg=-0.027) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.725 USER MOD Single : A 26 SER OG : rot 180:sc= 0.127 USER MOD Single : A 28 ASN : amide:sc= -0.331 X(o=-0.33,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 31 TYR OH : rot 144:sc= 0.154 USER MOD Single : A 33 ASN : amide:sc= -2.82 K(o=-2.8,f=-6.8!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 97:sc= -0.732 USER MOD Single : A 45 ASN : amide:sc= 0.0643 X(o=0.064,f=0) USER MOD Single : A 47 THR OG1 : rot 99:sc= 0.0822 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.0936) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.332 18.569 -1.647 1.00 0.00 N ATOM 2 CA LEU A 1 -3.234 18.345 -0.193 1.00 0.00 C ATOM 3 C LEU A 1 -2.453 17.069 0.083 1.00 0.00 C ATOM 4 O LEU A 1 -1.721 16.970 1.069 1.00 0.00 O ATOM 5 CB LEU A 1 -4.661 18.350 0.366 1.00 0.00 C ATOM 6 CG LEU A 1 -5.448 17.052 0.268 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.587 17.096 1.280 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.000 16.852 -1.135 1.00 0.00 C ATOM 0 H1 LEU A 1 -2.830 19.445 -1.898 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.903 17.767 -2.151 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.332 18.654 -1.919 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.676 19.132 0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.612 18.637 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.224 19.127 -0.151 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.786 16.214 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.161 16.171 1.222 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.178 17.206 2.284 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.238 17.942 1.059 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.558 15.917 -1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.662 17.681 -1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.177 16.815 -1.848 1.00 0.00 H new ATOM 22 N ALA A 2 -2.493 16.154 -0.883 1.00 0.00 N ATOM 23 CA ALA A 2 -1.632 14.977 -0.853 1.00 0.00 C ATOM 24 C ALA A 2 -0.388 15.211 -1.703 1.00 0.00 C ATOM 25 O ALA A 2 -0.146 16.320 -2.179 1.00 0.00 O ATOM 26 CB ALA A 2 -2.404 13.751 -1.328 1.00 0.00 C ATOM 0 H ALA A 2 -3.111 16.206 -1.693 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.308 14.797 0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.752 12.878 -1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.260 13.584 -0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.752 13.913 -2.348 1.00 0.00 H new ATOM 32 N ALA A 3 0.321 14.124 -1.999 1.00 0.00 N ATOM 33 CA ALA A 3 1.315 14.146 -3.074 1.00 0.00 C ATOM 34 C ALA A 3 1.288 12.831 -3.842 1.00 0.00 C ATOM 35 O ALA A 3 2.205 12.522 -4.606 1.00 0.00 O ATOM 36 CB ALA A 3 2.699 14.423 -2.498 1.00 0.00 C ATOM 0 H ALA A 3 0.230 13.229 -1.519 1.00 0.00 H new ATOM 0 HA ALA A 3 1.072 14.947 -3.773 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.432 14.438 -3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.696 15.389 -1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.959 13.641 -1.785 1.00 0.00 H new ATOM 42 N VAL A 4 0.176 12.108 -3.718 1.00 0.00 N ATOM 43 CA VAL A 4 -0.126 11.029 -4.661 1.00 0.00 C ATOM 44 C VAL A 4 0.947 9.952 -4.600 1.00 0.00 C ATOM 45 O VAL A 4 1.303 9.352 -5.617 1.00 0.00 O ATOM 46 CB VAL A 4 -0.349 11.602 -6.074 1.00 0.00 C ATOM 47 CG1 VAL A 4 -0.971 10.584 -7.024 1.00 0.00 C ATOM 48 CG2 VAL A 4 -1.170 12.881 -6.043 1.00 0.00 C ATOM 0 H VAL A 4 -0.522 12.245 -2.987 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.059 10.541 -4.378 1.00 0.00 H new ATOM 0 HB VAL A 4 0.640 11.846 -6.461 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.107 11.038 -8.006 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.313 9.719 -7.112 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.938 10.266 -6.634 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.304 13.252 -7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.145 12.677 -5.600 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.651 13.632 -5.448 1.00 0.00 H new ATOM 58 N SER A 5 1.579 9.834 -3.435 1.00 0.00 N ATOM 59 CA SER A 5 2.789 9.032 -3.303 1.00 0.00 C ATOM 60 C SER A 5 2.674 8.087 -2.111 1.00 0.00 C ATOM 61 O SER A 5 1.746 8.194 -1.307 1.00 0.00 O ATOM 62 CB SER A 5 4.031 9.906 -3.198 1.00 0.00 C ATOM 63 OG SER A 5 4.132 10.516 -1.924 1.00 0.00 O ATOM 0 H SER A 5 1.273 10.283 -2.572 1.00 0.00 H new ATOM 0 HA SER A 5 2.896 8.432 -4.207 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.919 9.302 -3.384 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.002 10.676 -3.969 1.00 0.00 H new ATOM 0 HG SER A 5 4.941 11.069 -1.889 1.00 0.00 H new ATOM 69 N VAL A 6 3.491 7.035 -2.133 1.00 0.00 N ATOM 70 CA VAL A 6 3.269 5.883 -1.264 1.00 0.00 C ATOM 71 C VAL A 6 4.606 5.291 -0.825 1.00 0.00 C ATOM 72 O VAL A 6 5.297 4.642 -1.610 1.00 0.00 O ATOM 73 CB VAL A 6 2.345 4.861 -1.957 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.846 3.782 -1.005 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.182 5.543 -2.662 1.00 0.00 C ATOM 0 H VAL A 6 4.307 6.957 -2.739 1.00 0.00 H new ATOM 0 HA VAL A 6 2.755 6.197 -0.356 1.00 0.00 H new ATOM 0 HB VAL A 6 2.954 4.364 -2.712 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.200 3.090 -1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.696 3.238 -0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.284 4.244 -0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.553 4.791 -3.138 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.592 6.101 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.566 6.227 -3.419 1.00 0.00 H new ATOM 85 N ASP A 7 4.844 5.334 0.483 1.00 0.00 N ATOM 86 CA ASP A 7 5.961 4.611 1.077 1.00 0.00 C ATOM 87 C ASP A 7 5.673 3.116 1.105 1.00 0.00 C ATOM 88 O ASP A 7 4.670 2.665 1.652 1.00 0.00 O ATOM 89 CB ASP A 7 6.355 5.198 2.431 1.00 0.00 C ATOM 90 CG ASP A 7 7.790 4.897 2.821 1.00 0.00 C ATOM 91 OD1 ASP A 7 8.648 5.035 1.924 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.074 4.561 3.981 1.00 0.00 O ATOM 0 H ASP A 7 4.279 5.861 1.149 1.00 0.00 H new ATOM 0 HA ASP A 7 6.843 4.739 0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.211 6.278 2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.687 4.805 3.198 1.00 0.00 H new ATOM 97 N CYS A 8 6.510 2.366 0.392 1.00 0.00 N ATOM 98 CA CYS A 8 6.386 0.913 0.365 1.00 0.00 C ATOM 99 C CYS A 8 7.763 0.268 0.454 1.00 0.00 C ATOM 100 O CYS A 8 8.064 -0.718 -0.213 1.00 0.00 O ATOM 101 CB CYS A 8 5.608 0.447 -0.862 1.00 0.00 C ATOM 102 SG CYS A 8 3.968 1.190 -1.041 1.00 0.00 S ATOM 0 H CYS A 8 7.275 2.738 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 8 5.813 0.593 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.193 0.671 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.499 -0.637 -0.817 1.00 0.00 H new ATOM 107 N SER A 9 8.575 0.805 1.368 1.00 0.00 N ATOM 108 CA SER A 9 9.945 0.328 1.528 1.00 0.00 C ATOM 109 C SER A 9 10.007 -0.759 2.593 1.00 0.00 C ATOM 110 O SER A 9 10.499 -0.551 3.703 1.00 0.00 O ATOM 111 CB SER A 9 10.905 1.470 1.818 1.00 0.00 C ATOM 112 OG SER A 9 12.018 1.453 0.941 1.00 0.00 O ATOM 0 H SER A 9 8.310 1.561 2.000 1.00 0.00 H new ATOM 0 HA SER A 9 10.267 -0.113 0.584 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.380 2.420 1.722 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.252 1.401 2.849 1.00 0.00 H new ATOM 0 HG SER A 9 12.614 2.201 1.154 1.00 0.00 H new ATOM 118 N GLU A 10 9.238 -1.823 2.345 1.00 0.00 N ATOM 119 CA GLU A 10 9.144 -2.931 3.285 1.00 0.00 C ATOM 120 C GLU A 10 8.338 -4.073 2.653 1.00 0.00 C ATOM 121 O GLU A 10 8.730 -5.237 2.743 1.00 0.00 O ATOM 122 CB GLU A 10 8.458 -2.415 4.554 1.00 0.00 C ATOM 123 CG GLU A 10 8.659 -2.949 5.855 1.00 0.00 C ATOM 124 CD GLU A 10 10.046 -2.869 6.419 1.00 0.00 C ATOM 125 OE1 GLU A 10 10.512 -1.876 6.952 1.00 0.00 O ATOM 126 OE2 GLU A 10 10.647 -3.963 6.352 1.00 0.00 O ATOM 0 H GLU A 10 8.675 -1.936 1.502 1.00 0.00 H new ATOM 0 HA GLU A 10 10.133 -3.316 3.535 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.707 -1.356 4.621 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.387 -2.479 4.364 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.985 -2.434 6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.360 -3.997 5.841 1.00 0.00 H new ATOM 133 N TYR A 11 7.498 -3.679 1.693 1.00 0.00 N ATOM 134 CA TYR A 11 6.771 -4.636 0.874 1.00 0.00 C ATOM 135 C TYR A 11 7.748 -5.525 0.096 1.00 0.00 C ATOM 136 O TYR A 11 8.878 -5.102 -0.170 1.00 0.00 O ATOM 137 CB TYR A 11 5.810 -3.909 -0.091 1.00 0.00 C ATOM 138 CG TYR A 11 4.671 -3.194 0.601 1.00 0.00 C ATOM 139 CD1 TYR A 11 4.884 -1.946 1.194 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.464 -3.844 0.870 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.863 -1.282 1.866 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.433 -3.201 1.553 1.00 0.00 C ATOM 143 CZ TYR A 11 2.640 -1.914 2.046 1.00 0.00 C ATOM 144 OH TYR A 11 1.668 -1.240 2.733 1.00 0.00 O ATOM 0 H TYR A 11 7.308 -2.702 1.468 1.00 0.00 H new ATOM 0 HA TYR A 11 6.177 -5.270 1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.377 -3.186 -0.677 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.398 -4.634 -0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.860 -1.489 1.129 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.327 -4.864 0.543 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.020 -0.283 2.245 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.484 -3.695 1.699 1.00 0.00 H new ATOM 0 HH TYR A 11 0.862 -1.794 2.787 1.00 0.00 H new ATOM 154 N PRO A 12 7.324 -6.703 -0.382 1.00 0.00 N ATOM 155 CA PRO A 12 5.923 -7.133 -0.292 1.00 0.00 C ATOM 156 C PRO A 12 5.641 -7.638 1.113 1.00 0.00 C ATOM 157 O PRO A 12 6.550 -7.787 1.932 1.00 0.00 O ATOM 158 CB PRO A 12 5.938 -8.084 -1.485 1.00 0.00 C ATOM 159 CG PRO A 12 7.380 -8.542 -1.643 1.00 0.00 C ATOM 160 CD PRO A 12 8.243 -7.747 -0.687 1.00 0.00 C ATOM 0 HA PRO A 12 5.096 -6.429 -0.379 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.276 -8.933 -1.315 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.587 -7.583 -2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.464 -9.608 -1.432 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.715 -8.392 -2.669 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.537 -8.320 0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.159 -7.381 -1.150 1.00 0.00 H new ATOM 168 N LYS A 13 4.355 -7.747 1.438 1.00 0.00 N ATOM 169 CA LYS A 13 3.935 -7.935 2.827 1.00 0.00 C ATOM 170 C LYS A 13 4.130 -9.396 3.232 1.00 0.00 C ATOM 171 O LYS A 13 4.075 -10.283 2.376 1.00 0.00 O ATOM 172 CB LYS A 13 2.470 -7.553 3.028 1.00 0.00 C ATOM 173 CG LYS A 13 2.161 -6.945 4.395 1.00 0.00 C ATOM 174 CD LYS A 13 2.961 -5.691 4.688 1.00 0.00 C ATOM 175 CE LYS A 13 3.452 -5.580 6.074 1.00 0.00 C ATOM 176 NZ LYS A 13 4.879 -5.239 6.130 1.00 0.00 N ATOM 0 H LYS A 13 3.590 -7.709 0.765 1.00 0.00 H new ATOM 0 HA LYS A 13 4.549 -7.284 3.450 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.183 -6.842 2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.853 -8.441 2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.098 -6.710 4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.363 -7.686 5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.815 -5.655 4.011 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.342 -4.822 4.466 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.877 -4.819 6.602 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.285 -6.523 6.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.081 -4.737 7.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.446 -6.110 6.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.122 -4.628 5.324 1.00 0.00 H new ATOM 190 N PRO A 14 4.082 -9.713 4.556 1.00 0.00 N ATOM 191 CA PRO A 14 4.101 -11.096 5.027 1.00 0.00 C ATOM 192 C PRO A 14 2.967 -11.891 4.379 1.00 0.00 C ATOM 193 O PRO A 14 3.196 -12.673 3.456 1.00 0.00 O ATOM 194 CB PRO A 14 4.084 -10.863 6.532 1.00 0.00 C ATOM 195 CG PRO A 14 4.179 -9.364 6.750 1.00 0.00 C ATOM 196 CD PRO A 14 4.677 -8.759 5.454 1.00 0.00 C ATOM 0 HA PRO A 14 4.944 -11.734 4.761 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.170 -11.260 6.973 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.918 -11.376 7.011 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.207 -8.951 7.020 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.861 -9.136 7.569 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.320 -7.742 5.293 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.765 -8.730 5.387 1.00 0.00 H new ATOM 204 N ALA A 15 1.740 -11.481 4.693 1.00 0.00 N ATOM 205 CA ALA A 15 0.570 -11.956 3.964 1.00 0.00 C ATOM 206 C ALA A 15 -0.627 -11.048 4.242 1.00 0.00 C ATOM 207 O ALA A 15 -0.947 -10.767 5.397 1.00 0.00 O ATOM 208 CB ALA A 15 0.262 -13.400 4.343 1.00 0.00 C ATOM 0 H ALA A 15 1.532 -10.823 5.445 1.00 0.00 H new ATOM 0 HA ALA A 15 0.780 -11.925 2.895 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.614 -13.742 3.792 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.116 -14.031 4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.064 -13.461 5.413 1.00 0.00 H new ATOM 214 N CYS A 16 -1.097 -10.391 3.185 1.00 0.00 N ATOM 215 CA CYS A 16 -2.053 -9.301 3.325 1.00 0.00 C ATOM 216 C CYS A 16 -3.344 -9.808 3.965 1.00 0.00 C ATOM 217 O CYS A 16 -3.572 -11.017 4.045 1.00 0.00 O ATOM 218 CB CYS A 16 -2.323 -8.626 1.982 1.00 0.00 C ATOM 219 SG CYS A 16 -3.105 -7.000 2.109 1.00 0.00 S ATOM 0 H CYS A 16 -0.830 -10.596 2.222 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.621 -8.547 3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.380 -8.522 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.960 -9.277 1.383 1.00 0.00 H new ATOM 224 N THR A 17 -4.028 -8.902 4.658 1.00 0.00 N ATOM 225 CA THR A 17 -5.091 -9.284 5.580 1.00 0.00 C ATOM 226 C THR A 17 -6.168 -8.208 5.625 1.00 0.00 C ATOM 227 O THR A 17 -5.877 -7.020 5.765 1.00 0.00 O ATOM 228 CB THR A 17 -4.523 -9.570 7.033 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.518 -8.537 7.281 1.00 0.00 O ATOM 230 CG2 THR A 17 -3.958 -10.978 7.209 1.00 0.00 C ATOM 0 H THR A 17 -3.864 -7.897 4.598 1.00 0.00 H new ATOM 0 HA THR A 17 -5.537 -10.208 5.213 1.00 0.00 H new ATOM 0 HB THR A 17 -5.331 -9.529 7.763 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.131 -8.664 8.172 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.589 -11.097 8.228 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.742 -11.711 7.019 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.139 -11.132 6.506 1.00 0.00 H new ATOM 238 N LEU A 18 -7.405 -8.625 5.370 1.00 0.00 N ATOM 239 CA LEU A 18 -8.501 -7.683 5.181 1.00 0.00 C ATOM 240 C LEU A 18 -8.721 -6.862 6.448 1.00 0.00 C ATOM 241 O LEU A 18 -9.356 -7.353 7.393 1.00 0.00 O ATOM 242 CB LEU A 18 -9.738 -8.482 4.738 1.00 0.00 C ATOM 243 CG LEU A 18 -10.823 -7.714 4.002 1.00 0.00 C ATOM 244 CD1 LEU A 18 -12.041 -8.619 3.849 1.00 0.00 C ATOM 245 CD2 LEU A 18 -11.203 -6.448 4.754 1.00 0.00 C ATOM 0 H LEU A 18 -7.672 -9.606 5.290 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.273 -6.955 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.404 -9.297 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.184 -8.936 5.623 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.450 -7.417 3.022 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -12.830 -8.082 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.765 -9.507 3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -12.400 -8.916 4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -11.981 -5.918 4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.573 -6.711 5.745 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.327 -5.806 4.852 1.00 0.00 H new ATOM 257 N GLU A 19 -6.509 -4.775 4.217 1.00 0.00 N ATOM 258 CA GLU A 19 -7.832 -4.143 4.052 1.00 0.00 C ATOM 259 C GLU A 19 -8.176 -4.061 2.571 1.00 0.00 C ATOM 260 O GLU A 19 -7.352 -4.372 1.710 1.00 0.00 O ATOM 261 CB GLU A 19 -7.742 -2.757 4.694 1.00 0.00 C ATOM 262 CG GLU A 19 -8.493 -1.622 4.290 1.00 0.00 C ATOM 263 CD GLU A 19 -9.888 -1.499 4.828 1.00 0.00 C ATOM 264 OE1 GLU A 19 -9.922 -1.595 6.075 1.00 0.00 O ATOM 265 OE2 GLU A 19 -10.861 -1.221 4.149 1.00 0.00 O ATOM 0 HA GLU A 19 -8.624 -4.719 4.531 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.964 -2.902 5.751 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.695 -2.463 4.626 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.939 -0.729 4.579 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.549 -1.623 3.201 1.00 0.00 H new ATOM 271 N TYR A 20 -9.340 -3.483 2.278 1.00 0.00 N ATOM 272 CA TYR A 20 -9.649 -3.038 0.926 1.00 0.00 C ATOM 273 C TYR A 20 -9.569 -1.507 0.844 1.00 0.00 C ATOM 274 O TYR A 20 -10.289 -0.820 1.580 1.00 0.00 O ATOM 275 CB TYR A 20 -11.039 -3.522 0.471 1.00 0.00 C ATOM 276 CG TYR A 20 -11.372 -3.143 -0.966 1.00 0.00 C ATOM 277 CD1 TYR A 20 -11.629 -1.813 -1.313 1.00 0.00 C ATOM 278 CD2 TYR A 20 -11.111 -4.049 -1.996 1.00 0.00 C ATOM 279 CE1 TYR A 20 -11.697 -1.413 -2.647 1.00 0.00 C ATOM 280 CE2 TYR A 20 -11.200 -3.672 -3.333 1.00 0.00 C ATOM 281 CZ TYR A 20 -11.512 -2.358 -3.655 1.00 0.00 C ATOM 282 OH TYR A 20 -11.613 -2.029 -4.978 1.00 0.00 O ATOM 0 H TYR A 20 -10.081 -3.314 2.959 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.910 -3.475 0.255 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.090 -4.606 0.574 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.796 -3.103 1.134 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.778 -1.081 -0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.834 -5.064 -1.750 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.891 -0.380 -2.897 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.027 -4.397 -4.115 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.449 -2.825 -5.526 1.00 0.00 H new ATOM 292 N ARG A 21 -9.062 -1.028 -0.290 1.00 0.00 N ATOM 293 CA ARG A 21 -9.396 0.305 -0.789 1.00 0.00 C ATOM 294 C ARG A 21 -8.606 0.586 -2.073 1.00 0.00 C ATOM 295 O ARG A 21 -7.441 0.206 -2.184 1.00 0.00 O ATOM 296 CB ARG A 21 -9.118 1.395 0.245 1.00 0.00 C ATOM 297 CG ARG A 21 -7.756 1.311 0.919 1.00 0.00 C ATOM 298 CD ARG A 21 -7.279 2.647 1.377 1.00 0.00 C ATOM 299 NE ARG A 21 -6.889 2.639 2.781 1.00 0.00 N ATOM 300 CZ ARG A 21 -6.585 3.746 3.460 1.00 0.00 C ATOM 301 NH1 ARG A 21 -6.408 4.911 2.846 1.00 0.00 N ATOM 302 NH2 ARG A 21 -6.394 3.669 4.778 1.00 0.00 N ATOM 0 H ARG A 21 -8.415 -1.546 -0.884 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.466 0.322 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.207 2.367 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.890 1.351 1.013 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.814 0.634 1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.032 0.886 0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.430 2.957 0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.067 3.384 1.224 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.846 1.744 3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.504 4.973 1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.176 5.743 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.481 2.771 5.254 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.161 4.508 5.309 1.00 0.00 H new ATOM 316 N PRO A 22 -9.249 1.107 -3.127 1.00 0.00 N ATOM 317 CA PRO A 22 -8.742 1.035 -4.503 1.00 0.00 C ATOM 318 C PRO A 22 -7.840 2.228 -4.772 1.00 0.00 C ATOM 319 O PRO A 22 -8.219 3.377 -4.528 1.00 0.00 O ATOM 320 CB PRO A 22 -10.105 0.909 -5.186 1.00 0.00 C ATOM 321 CG PRO A 22 -11.093 1.617 -4.272 1.00 0.00 C ATOM 322 CD PRO A 22 -10.406 1.897 -2.946 1.00 0.00 C ATOM 0 HA PRO A 22 -8.067 0.245 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.090 1.366 -6.175 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -10.379 -0.137 -5.322 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.431 2.548 -4.728 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -11.977 0.998 -4.118 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -10.177 2.953 -2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -11.001 1.583 -2.089 1.00 0.00 H new ATOM 330 N LEU A 23 -6.736 1.978 -5.477 1.00 0.00 N ATOM 331 CA LEU A 23 -6.015 3.041 -6.169 1.00 0.00 C ATOM 332 C LEU A 23 -5.929 2.724 -7.664 1.00 0.00 C ATOM 333 O LEU A 23 -6.469 1.709 -8.115 1.00 0.00 O ATOM 334 CB LEU A 23 -4.644 3.213 -5.500 1.00 0.00 C ATOM 335 CG LEU A 23 -4.541 2.911 -4.018 1.00 0.00 C ATOM 336 CD1 LEU A 23 -4.100 1.470 -3.784 1.00 0.00 C ATOM 337 CD2 LEU A 23 -3.541 3.868 -3.378 1.00 0.00 C ATOM 0 H LEU A 23 -6.324 1.051 -5.582 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.541 3.993 -6.092 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.933 2.573 -6.023 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.321 4.242 -5.656 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.523 3.043 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.034 1.279 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.826 0.790 -4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.124 1.309 -4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.464 3.654 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.565 3.740 -3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.879 4.895 -3.519 1.00 0.00 H new ATOM 349 N CYS A 24 -5.027 3.423 -8.346 1.00 0.00 N ATOM 350 CA CYS A 24 -4.516 2.950 -9.637 1.00 0.00 C ATOM 351 C CYS A 24 -2.993 2.929 -9.610 1.00 0.00 C ATOM 352 O CYS A 24 -2.352 3.773 -8.989 1.00 0.00 O ATOM 353 CB CYS A 24 -5.058 3.799 -10.781 1.00 0.00 C ATOM 354 SG CYS A 24 -4.785 3.107 -12.431 1.00 0.00 S ATOM 0 H CYS A 24 -4.635 4.311 -8.034 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.864 1.932 -9.810 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.129 3.941 -10.634 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.596 4.785 -10.734 1.00 0.00 H new ATOM 359 N GLY A 25 -2.421 1.916 -10.258 1.00 0.00 N ATOM 360 CA GLY A 25 -0.983 1.900 -10.505 1.00 0.00 C ATOM 361 C GLY A 25 -0.641 2.820 -11.674 1.00 0.00 C ATOM 362 O GLY A 25 -1.525 3.230 -12.429 1.00 0.00 O ATOM 0 H GLY A 25 -2.925 1.105 -10.617 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.449 2.222 -9.611 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.655 0.884 -10.724 1.00 0.00 H new ATOM 366 N SER A 26 0.652 2.890 -11.977 1.00 0.00 N ATOM 367 CA SER A 26 1.119 3.532 -13.199 1.00 0.00 C ATOM 368 C SER A 26 1.390 2.490 -14.276 1.00 0.00 C ATOM 369 O SER A 26 2.247 2.668 -15.139 1.00 0.00 O ATOM 370 CB SER A 26 2.347 4.397 -12.940 1.00 0.00 C ATOM 371 OG SER A 26 3.498 3.607 -12.705 1.00 0.00 O ATOM 0 H SER A 26 1.395 2.509 -11.391 1.00 0.00 H new ATOM 0 HA SER A 26 0.331 4.194 -13.557 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.521 5.049 -13.796 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.165 5.041 -12.080 1.00 0.00 H new ATOM 0 HG SER A 26 4.268 4.191 -12.544 1.00 0.00 H new ATOM 377 N ASP A 27 0.688 1.365 -14.173 1.00 0.00 N ATOM 378 CA ASP A 27 1.014 0.192 -14.980 1.00 0.00 C ATOM 379 C ASP A 27 -0.191 -0.246 -15.800 1.00 0.00 C ATOM 380 O ASP A 27 -0.272 -1.380 -16.268 1.00 0.00 O ATOM 381 CB ASP A 27 1.623 -0.915 -14.119 1.00 0.00 C ATOM 382 CG ASP A 27 0.648 -1.501 -13.116 1.00 0.00 C ATOM 383 OD1 ASP A 27 -0.429 -0.938 -12.868 1.00 0.00 O ATOM 384 OD2 ASP A 27 0.964 -2.604 -12.619 1.00 0.00 O ATOM 0 H ASP A 27 -0.105 1.240 -13.544 1.00 0.00 H new ATOM 0 HA ASP A 27 1.787 0.454 -15.703 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.988 -1.711 -14.768 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.487 -0.517 -13.586 1.00 0.00 H new ATOM 389 N ASN A 28 -1.186 0.638 -15.861 1.00 0.00 N ATOM 390 CA ASN A 28 -2.431 0.334 -16.550 1.00 0.00 C ATOM 391 C ASN A 28 -3.222 -0.721 -15.784 1.00 0.00 C ATOM 392 O ASN A 28 -4.142 -1.337 -16.325 1.00 0.00 O ATOM 393 CB ASN A 28 -2.193 -0.007 -18.020 1.00 0.00 C ATOM 394 CG ASN A 28 -2.291 1.197 -18.937 1.00 0.00 C ATOM 395 OD1 ASN A 28 -2.843 1.109 -20.044 1.00 0.00 O ATOM 396 ND2 ASN A 28 -1.769 2.333 -18.477 1.00 0.00 N ATOM 0 H ASN A 28 -1.151 1.567 -15.442 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.055 1.228 -16.567 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.206 -0.457 -18.126 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.920 -0.755 -18.335 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.814 3.181 -19.043 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.325 2.355 -17.559 1.00 0.00 H new ATOM 403 N LYS A 29 -3.074 -0.676 -14.457 1.00 0.00 N ATOM 404 CA LYS A 29 -3.779 -1.614 -13.594 1.00 0.00 C ATOM 405 C LYS A 29 -4.251 -0.909 -12.322 1.00 0.00 C ATOM 406 O LYS A 29 -3.429 -0.507 -11.493 1.00 0.00 O ATOM 407 CB LYS A 29 -2.903 -2.804 -13.201 1.00 0.00 C ATOM 408 CG LYS A 29 -1.856 -3.185 -14.247 1.00 0.00 C ATOM 409 CD LYS A 29 -0.933 -4.298 -13.790 1.00 0.00 C ATOM 410 CE LYS A 29 -1.313 -5.646 -14.255 1.00 0.00 C ATOM 411 NZ LYS A 29 -0.360 -6.672 -13.811 1.00 0.00 N ATOM 0 H LYS A 29 -2.480 -0.008 -13.967 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.632 -1.987 -14.160 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.397 -2.574 -12.264 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.543 -3.666 -13.014 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.361 -3.494 -15.162 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.261 -2.306 -14.493 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.077 -4.080 -14.138 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.901 -4.300 -12.700 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.308 -5.890 -13.883 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.370 -5.651 -15.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.665 -7.603 -14.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.585 -6.454 -14.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.324 -6.686 -12.772 1.00 0.00 H new ATOM 425 N THR A 30 -5.544 -1.054 -12.038 1.00 0.00 N ATOM 426 CA THR A 30 -6.068 -0.779 -10.703 1.00 0.00 C ATOM 427 C THR A 30 -5.433 -1.719 -9.685 1.00 0.00 C ATOM 428 O THR A 30 -5.043 -2.839 -10.011 1.00 0.00 O ATOM 429 CB THR A 30 -7.648 -0.893 -10.663 1.00 0.00 C ATOM 430 OG1 THR A 30 -8.149 0.140 -11.571 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.244 -0.764 -9.263 1.00 0.00 C ATOM 0 H THR A 30 -6.246 -1.359 -12.713 1.00 0.00 H new ATOM 0 HA THR A 30 -5.809 0.248 -10.444 1.00 0.00 H new ATOM 0 HB THR A 30 -7.954 -1.891 -10.977 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.129 0.114 -11.587 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.329 -0.853 -9.320 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.848 -1.554 -8.625 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.981 0.207 -8.844 1.00 0.00 H new ATOM 439 N TYR A 31 -5.564 -1.344 -8.413 1.00 0.00 N ATOM 440 CA TYR A 31 -5.036 -2.158 -7.328 1.00 0.00 C ATOM 441 C TYR A 31 -6.031 -2.214 -6.172 1.00 0.00 C ATOM 442 O TYR A 31 -6.607 -1.194 -5.788 1.00 0.00 O ATOM 443 CB TYR A 31 -3.668 -1.630 -6.851 1.00 0.00 C ATOM 444 CG TYR A 31 -2.497 -2.111 -7.684 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.137 -3.459 -7.674 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.917 -1.286 -8.654 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.153 -3.954 -8.525 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.891 -1.753 -9.476 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.543 -3.101 -9.435 1.00 0.00 C ATOM 450 OH TYR A 31 0.358 -3.638 -10.313 1.00 0.00 O ATOM 0 H TYR A 31 -6.029 -0.487 -8.114 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.887 -3.170 -7.704 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.686 -0.540 -6.864 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.514 -1.934 -5.816 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.633 -4.133 -6.991 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.269 -0.271 -8.768 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.866 -4.994 -8.478 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.372 -1.076 -10.138 1.00 0.00 H new ATOM 0 HH TYR A 31 0.278 -3.188 -11.180 1.00 0.00 H new ATOM 460 N GLY A 32 -6.404 -3.436 -5.802 1.00 0.00 N ATOM 461 CA GLY A 32 -7.538 -3.651 -4.911 1.00 0.00 C ATOM 462 C GLY A 32 -7.286 -2.989 -3.560 1.00 0.00 C ATOM 463 O GLY A 32 -8.059 -2.141 -3.116 1.00 0.00 O ATOM 0 H GLY A 32 -5.938 -4.291 -6.105 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.444 -3.243 -5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.704 -4.720 -4.774 1.00 0.00 H new ATOM 467 N ASN A 33 -6.057 -3.170 -3.069 1.00 0.00 N ATOM 468 CA ASN A 33 -5.659 -2.571 -1.803 1.00 0.00 C ATOM 469 C ASN A 33 -4.164 -2.260 -1.808 1.00 0.00 C ATOM 470 O ASN A 33 -3.471 -2.523 -2.793 1.00 0.00 O ATOM 471 CB ASN A 33 -6.123 -3.395 -0.608 1.00 0.00 C ATOM 472 CG ASN A 33 -6.141 -4.890 -0.865 1.00 0.00 C ATOM 473 OD1 ASN A 33 -6.755 -5.353 -1.843 1.00 0.00 O ATOM 474 ND2 ASN A 33 -5.729 -5.664 0.143 1.00 0.00 N ATOM 0 H ASN A 33 -5.331 -3.721 -3.527 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.171 -1.616 -1.690 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.469 -3.189 0.239 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.125 -3.073 -0.323 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.916 -6.667 0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.228 -5.252 0.930 1.00 0.00 H new ATOM 481 N LYS A 34 -3.744 -1.470 -0.822 1.00 0.00 N ATOM 482 CA LYS A 34 -2.442 -0.814 -0.872 1.00 0.00 C ATOM 483 C LYS A 34 -1.326 -1.847 -0.929 1.00 0.00 C ATOM 484 O LYS A 34 -0.259 -1.605 -1.490 1.00 0.00 O ATOM 485 CB LYS A 34 -2.222 0.098 0.336 1.00 0.00 C ATOM 486 CG LYS A 34 -1.348 1.318 0.040 1.00 0.00 C ATOM 487 CD LYS A 34 -1.329 2.327 1.172 1.00 0.00 C ATOM 488 CE LYS A 34 -0.398 2.006 2.269 1.00 0.00 C ATOM 489 NZ LYS A 34 -0.146 3.165 3.136 1.00 0.00 N ATOM 0 H LYS A 34 -4.286 -1.270 0.019 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.424 -0.203 -1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.190 0.438 0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.762 -0.481 1.137 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.329 0.987 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.709 1.805 -0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.067 3.304 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.336 2.412 1.581 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.808 1.190 2.865 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.545 1.654 1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.513 2.895 3.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.269 3.935 2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.042 3.486 3.555 1.00 0.00 H new ATOM 503 N CYS A 35 -1.600 -3.016 -0.354 1.00 0.00 N ATOM 504 CA CYS A 35 -0.595 -4.068 -0.272 1.00 0.00 C ATOM 505 C CYS A 35 -0.340 -4.667 -1.651 1.00 0.00 C ATOM 506 O CYS A 35 0.797 -4.666 -2.137 1.00 0.00 O ATOM 507 CB CYS A 35 -0.979 -5.132 0.749 1.00 0.00 C ATOM 508 SG CYS A 35 -2.607 -5.877 0.494 1.00 0.00 S ATOM 0 H CYS A 35 -2.502 -3.256 0.058 1.00 0.00 H new ATOM 0 HA CYS A 35 0.337 -3.624 0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.227 -5.921 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.950 -4.688 1.744 1.00 0.00 H new ATOM 513 N ASN A 36 -1.427 -4.824 -2.407 1.00 0.00 N ATOM 514 CA ASN A 36 -1.342 -5.423 -3.731 1.00 0.00 C ATOM 515 C ASN A 36 -0.763 -4.424 -4.732 1.00 0.00 C ATOM 516 O ASN A 36 0.029 -4.798 -5.601 1.00 0.00 O ATOM 517 CB ASN A 36 -2.679 -6.027 -4.161 1.00 0.00 C ATOM 518 CG ASN A 36 -3.273 -6.967 -3.131 1.00 0.00 C ATOM 519 OD1 ASN A 36 -2.409 -7.693 -2.422 1.00 0.00 O flip ATOM 520 ND2 ASN A 36 -4.502 -7.052 -2.987 1.00 0.00 N flip ATOM 0 H ASN A 36 -2.367 -4.546 -2.125 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.648 -6.263 -3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.387 -5.222 -4.358 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.541 -6.567 -5.098 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.123 -6.475 -3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.892 -7.699 -2.302 1.00 0.00 H new ATOM 527 N PHE A 37 -0.914 -3.146 -4.404 1.00 0.00 N ATOM 528 CA PHE A 37 -0.143 -2.086 -5.058 1.00 0.00 C ATOM 529 C PHE A 37 1.348 -2.300 -4.806 1.00 0.00 C ATOM 530 O PHE A 37 2.149 -2.279 -5.747 1.00 0.00 O ATOM 531 CB PHE A 37 -0.569 -0.676 -4.595 1.00 0.00 C ATOM 532 CG PHE A 37 0.240 0.444 -5.185 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.181 0.617 -6.570 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.114 1.231 -4.433 1.00 0.00 C ATOM 535 CE1 PHE A 37 0.980 1.554 -7.207 1.00 0.00 C ATOM 536 CE2 PHE A 37 1.954 2.158 -5.060 1.00 0.00 C ATOM 537 CZ PHE A 37 1.892 2.300 -6.457 1.00 0.00 C ATOM 0 H PHE A 37 -1.562 -2.815 -3.690 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.347 -2.144 -6.127 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.617 -0.524 -4.852 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.496 -0.627 -3.509 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.497 0.012 -7.153 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.142 1.124 -3.359 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.898 1.706 -8.273 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.640 2.756 -4.479 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.555 2.992 -6.955 1.00 0.00 H new ATOM 547 N CYS A 38 1.735 -2.226 -3.535 1.00 0.00 N ATOM 548 CA CYS A 38 3.133 -2.011 -3.174 1.00 0.00 C ATOM 549 C CYS A 38 3.998 -3.165 -3.672 1.00 0.00 C ATOM 550 O CYS A 38 5.229 -3.062 -3.683 1.00 0.00 O ATOM 551 CB CYS A 38 3.285 -1.807 -1.669 1.00 0.00 C ATOM 552 SG CYS A 38 2.559 -0.270 -1.049 1.00 0.00 S ATOM 0 H CYS A 38 1.102 -2.312 -2.740 1.00 0.00 H new ATOM 0 HA CYS A 38 3.478 -1.099 -3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.823 -2.648 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.345 -1.822 -1.417 1.00 0.00 H new ATOM 557 N ASN A 39 3.388 -4.355 -3.680 1.00 0.00 N ATOM 558 CA ASN A 39 4.108 -5.564 -4.057 1.00 0.00 C ATOM 559 C ASN A 39 4.244 -5.644 -5.577 1.00 0.00 C ATOM 560 O ASN A 39 5.280 -6.081 -6.087 1.00 0.00 O ATOM 561 CB ASN A 39 3.515 -6.809 -3.412 1.00 0.00 C ATOM 562 CG ASN A 39 1.995 -6.840 -3.431 1.00 0.00 C ATOM 563 OD1 ASN A 39 1.380 -6.816 -4.509 1.00 0.00 O ATOM 564 ND2 ASN A 39 1.411 -7.187 -2.279 1.00 0.00 N ATOM 0 H ASN A 39 2.409 -4.501 -3.432 1.00 0.00 H new ATOM 0 HA ASN A 39 5.121 -5.513 -3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 39 3.894 -7.691 -3.928 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.858 -6.872 -2.379 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.424 -7.445 -2.265 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.952 -7.194 -1.415 1.00 0.00 H new ATOM 571 N ALA A 40 3.352 -4.937 -6.264 1.00 0.00 N ATOM 572 CA ALA A 40 3.540 -4.628 -7.677 1.00 0.00 C ATOM 573 C ALA A 40 4.732 -3.695 -7.859 1.00 0.00 C ATOM 574 O ALA A 40 5.509 -3.835 -8.802 1.00 0.00 O ATOM 575 CB ALA A 40 2.269 -4.016 -8.256 1.00 0.00 C ATOM 0 H ALA A 40 2.490 -4.567 -5.864 1.00 0.00 H new ATOM 0 HA ALA A 40 3.748 -5.551 -8.218 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.422 -3.790 -9.311 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.445 -4.722 -8.152 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.030 -3.098 -7.719 1.00 0.00 H new ATOM 581 N VAL A 41 5.013 -2.931 -6.802 1.00 0.00 N ATOM 582 CA VAL A 41 6.132 -1.998 -6.825 1.00 0.00 C ATOM 583 C VAL A 41 7.441 -2.729 -6.554 1.00 0.00 C ATOM 584 O VAL A 41 8.455 -2.481 -7.203 1.00 0.00 O ATOM 585 CB VAL A 41 5.874 -0.821 -5.862 1.00 0.00 C ATOM 586 CG1 VAL A 41 7.003 0.203 -5.878 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.535 -0.155 -6.139 1.00 0.00 C ATOM 0 H VAL A 41 4.485 -2.942 -5.929 1.00 0.00 H new ATOM 0 HA VAL A 41 6.225 -1.564 -7.820 1.00 0.00 H new ATOM 0 HB VAL A 41 5.840 -1.247 -4.859 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.772 1.010 -5.183 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.934 -0.278 -5.579 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.111 0.610 -6.884 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.388 0.669 -5.441 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.523 0.227 -7.160 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.734 -0.883 -6.014 1.00 0.00 H new ATOM 597 N VAL A 42 7.425 -3.575 -5.525 1.00 0.00 N ATOM 598 CA VAL A 42 8.657 -4.166 -5.015 1.00 0.00 C ATOM 599 C VAL A 42 9.153 -5.255 -5.967 1.00 0.00 C ATOM 600 O VAL A 42 10.304 -5.217 -6.411 1.00 0.00 O ATOM 601 CB VAL A 42 8.473 -4.648 -3.567 1.00 0.00 C ATOM 602 CG1 VAL A 42 7.954 -3.552 -2.641 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.590 -5.884 -3.487 1.00 0.00 C ATOM 0 H VAL A 42 6.579 -3.863 -5.033 1.00 0.00 H new ATOM 0 HA VAL A 42 9.439 -3.408 -4.978 1.00 0.00 H new ATOM 0 HB VAL A 42 9.468 -4.921 -3.216 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.844 -3.950 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.660 -2.722 -2.628 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.987 -3.200 -3.000 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.487 -6.191 -2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.606 -5.656 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.043 -6.693 -4.060 1.00 0.00 H new ATOM 613 N GLU A 43 8.187 -5.962 -6.555 1.00 0.00 N ATOM 614 CA GLU A 43 8.454 -6.839 -7.685 1.00 0.00 C ATOM 615 C GLU A 43 9.014 -6.038 -8.858 1.00 0.00 C ATOM 616 O GLU A 43 9.634 -6.596 -9.765 1.00 0.00 O ATOM 617 CB GLU A 43 7.136 -7.529 -8.058 1.00 0.00 C ATOM 618 CG GLU A 43 6.616 -8.680 -7.412 1.00 0.00 C ATOM 619 CD GLU A 43 6.935 -8.851 -5.956 1.00 0.00 C ATOM 620 OE1 GLU A 43 6.736 -7.999 -5.109 1.00 0.00 O ATOM 621 OE2 GLU A 43 7.490 -9.946 -5.720 1.00 0.00 O ATOM 0 H GLU A 43 7.210 -5.941 -6.262 1.00 0.00 H new ATOM 0 HA GLU A 43 9.202 -7.588 -7.425 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.363 -6.764 -7.979 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.220 -7.789 -9.113 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.532 -8.668 -7.521 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.980 -9.559 -7.943 1.00 0.00 H new ATOM 628 N SER A 44 8.559 -4.792 -8.957 1.00 0.00 N ATOM 629 CA SER A 44 8.888 -3.949 -10.096 1.00 0.00 C ATOM 630 C SER A 44 10.371 -3.591 -10.082 1.00 0.00 C ATOM 631 O SER A 44 11.052 -3.674 -11.104 1.00 0.00 O ATOM 632 CB SER A 44 8.019 -2.697 -10.132 1.00 0.00 C ATOM 633 OG SER A 44 7.189 -2.676 -11.278 1.00 0.00 O ATOM 0 H SER A 44 7.962 -4.346 -8.261 1.00 0.00 H new ATOM 0 HA SER A 44 8.680 -4.513 -11.005 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.403 -2.654 -9.234 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.654 -1.811 -10.125 1.00 0.00 H new ATOM 0 HG SER A 44 6.302 -3.021 -11.046 1.00 0.00 H new ATOM 639 N ASN A 45 10.907 -3.469 -8.869 1.00 0.00 N ATOM 640 CA ASN A 45 12.328 -3.212 -8.689 1.00 0.00 C ATOM 641 C ASN A 45 12.676 -1.799 -9.147 1.00 0.00 C ATOM 642 O ASN A 45 13.744 -1.562 -9.712 1.00 0.00 O ATOM 643 CB ASN A 45 13.184 -4.304 -9.325 1.00 0.00 C ATOM 644 CG ASN A 45 13.858 -5.207 -8.309 1.00 0.00 C ATOM 645 OD1 ASN A 45 15.094 -5.233 -8.204 1.00 0.00 O ATOM 646 ND2 ASN A 45 13.052 -5.965 -7.566 1.00 0.00 N ATOM 0 H ASN A 45 10.377 -3.544 -8.000 1.00 0.00 H new ATOM 0 HA ASN A 45 12.565 -3.255 -7.626 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.559 -4.910 -9.981 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.947 -3.840 -9.951 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.446 -6.602 -6.874 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.041 -5.908 -7.689 1.00 0.00 H new ATOM 653 N GLY A 46 11.907 -0.838 -8.635 1.00 0.00 N ATOM 654 CA GLY A 46 12.159 0.567 -8.920 1.00 0.00 C ATOM 655 C GLY A 46 11.561 0.953 -10.269 1.00 0.00 C ATOM 656 O GLY A 46 11.872 2.012 -10.817 1.00 0.00 O ATOM 0 H GLY A 46 11.109 -1.010 -8.024 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.728 1.187 -8.134 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.232 0.757 -8.923 1.00 0.00 H new ATOM 660 N THR A 47 10.551 0.195 -10.682 1.00 0.00 N ATOM 661 CA THR A 47 9.740 0.566 -11.834 1.00 0.00 C ATOM 662 C THR A 47 8.474 1.291 -11.376 1.00 0.00 C ATOM 663 O THR A 47 8.352 2.506 -11.558 1.00 0.00 O ATOM 664 CB THR A 47 9.377 -0.697 -12.721 1.00 0.00 C ATOM 665 OG1 THR A 47 10.623 -1.269 -13.191 1.00 0.00 O ATOM 666 CG2 THR A 47 8.365 -0.419 -13.832 1.00 0.00 C ATOM 0 H THR A 47 10.275 -0.680 -10.236 1.00 0.00 H new ATOM 0 HA THR A 47 10.326 1.242 -12.456 1.00 0.00 H new ATOM 0 HB THR A 47 8.845 -1.425 -12.108 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.869 -2.028 -12.623 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.175 -1.337 -14.389 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.433 -0.060 -13.394 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.764 0.338 -14.507 1.00 0.00 H new ATOM 674 N LEU A 48 7.440 0.503 -11.095 1.00 0.00 N ATOM 675 CA LEU A 48 6.076 1.019 -11.025 1.00 0.00 C ATOM 676 C LEU A 48 5.921 1.941 -9.822 1.00 0.00 C ATOM 677 O LEU A 48 6.489 1.696 -8.758 1.00 0.00 O ATOM 678 CB LEU A 48 5.120 -0.183 -11.028 1.00 0.00 C ATOM 679 CG LEU A 48 3.702 0.056 -10.539 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.760 -1.030 -11.037 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.712 0.079 -9.014 1.00 0.00 C ATOM 0 H LEU A 48 7.521 -0.497 -10.912 1.00 0.00 H new ATOM 0 HA LEU A 48 5.831 1.638 -11.888 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.066 -0.569 -12.046 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.562 -0.967 -10.413 1.00 0.00 H new ATOM 0 HG LEU A 48 3.345 1.009 -10.929 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.752 -0.833 -10.672 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.756 -1.036 -12.127 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.096 -2.000 -10.670 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.700 0.250 -8.646 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.078 -0.876 -8.638 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.365 0.880 -8.666 1.00 0.00 H new ATOM 693 N THR A 49 5.007 2.900 -9.951 1.00 0.00 N ATOM 694 CA THR A 49 4.572 3.694 -8.807 1.00 0.00 C ATOM 695 C THR A 49 3.137 4.167 -9.010 1.00 0.00 C ATOM 696 O THR A 49 2.446 3.709 -9.922 1.00 0.00 O ATOM 697 CB THR A 49 5.537 4.928 -8.558 1.00 0.00 C ATOM 698 OG1 THR A 49 5.348 5.858 -9.651 1.00 0.00 O ATOM 699 CG2 THR A 49 6.996 4.538 -8.319 1.00 0.00 C ATOM 0 H THR A 49 4.556 3.145 -10.832 1.00 0.00 H new ATOM 0 HA THR A 49 4.612 3.060 -7.921 1.00 0.00 H new ATOM 0 HB THR A 49 5.270 5.413 -7.619 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.932 6.635 -9.524 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.591 5.437 -8.157 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.062 3.896 -7.441 1.00 0.00 H new ATOM 0 HG23 THR A 49 7.377 4.003 -9.189 1.00 0.00 H new ATOM 707 N LEU A 50 2.640 4.923 -8.036 1.00 0.00 N ATOM 708 CA LEU A 50 1.211 5.211 -7.952 1.00 0.00 C ATOM 709 C LEU A 50 0.840 6.319 -8.931 1.00 0.00 C ATOM 710 O LEU A 50 1.437 7.395 -8.929 1.00 0.00 O ATOM 711 CB LEU A 50 0.880 5.523 -6.487 1.00 0.00 C ATOM 712 CG LEU A 50 -0.405 6.283 -6.206 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.590 5.336 -6.095 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.233 7.067 -4.908 1.00 0.00 C ATOM 0 H LEU A 50 3.202 5.346 -7.297 1.00 0.00 H new ATOM 0 HA LEU A 50 0.605 4.356 -8.250 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.839 4.579 -5.943 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.708 6.096 -6.069 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.606 6.965 -7.032 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.496 5.908 -5.894 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.707 4.789 -7.030 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.418 4.631 -5.281 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.148 7.619 -4.692 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.024 6.377 -4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.596 7.767 -5.013 1.00 0.00 H new ATOM 726 N SER A 51 -0.330 6.148 -9.552 1.00 0.00 N ATOM 727 CA SER A 51 -0.824 7.128 -10.509 1.00 0.00 C ATOM 728 C SER A 51 -1.793 8.091 -9.833 1.00 0.00 C ATOM 729 O SER A 51 -1.679 9.308 -9.972 1.00 0.00 O ATOM 730 CB SER A 51 -1.465 6.452 -11.715 1.00 0.00 C ATOM 731 OG SER A 51 -1.874 7.398 -12.684 1.00 0.00 O ATOM 0 H SER A 51 -0.944 5.346 -9.408 1.00 0.00 H new ATOM 0 HA SER A 51 0.026 7.703 -10.876 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.756 5.755 -12.162 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.326 5.867 -11.391 1.00 0.00 H new ATOM 0 HG SER A 51 -2.280 6.932 -13.445 1.00 0.00 H new ATOM 737 N HIS A 52 -2.554 7.545 -8.884 1.00 0.00 N ATOM 738 CA HIS A 52 -3.508 8.345 -8.128 1.00 0.00 C ATOM 739 C HIS A 52 -4.333 7.454 -7.205 1.00 0.00 C ATOM 740 O HIS A 52 -4.657 6.317 -7.553 1.00 0.00 O ATOM 741 CB HIS A 52 -4.472 9.169 -9.022 1.00 0.00 C ATOM 742 CG HIS A 52 -5.179 8.311 -10.034 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.718 7.224 -10.704 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.534 8.341 -10.250 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.784 6.669 -11.360 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.859 7.381 -11.102 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.527 6.559 -8.624 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.912 9.053 -7.552 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.209 9.670 -8.394 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.910 9.948 -9.537 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.225 9.037 -9.797 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.748 5.790 -11.987 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.787 7.221 -11.493 1.00 0.00 H new ATOM 755 N PHE A 53 -4.881 8.072 -6.162 1.00 0.00 N ATOM 756 CA PHE A 53 -5.815 7.390 -5.279 1.00 0.00 C ATOM 757 C PHE A 53 -7.250 7.595 -5.763 1.00 0.00 C ATOM 758 O PHE A 53 -7.680 8.729 -5.987 1.00 0.00 O ATOM 759 CB PHE A 53 -5.717 7.843 -3.799 1.00 0.00 C ATOM 760 CG PHE A 53 -4.339 7.651 -3.232 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.250 8.448 -3.582 1.00 0.00 C ATOM 762 CD2 PHE A 53 -4.189 6.685 -2.233 1.00 0.00 C ATOM 763 CE1 PHE A 53 -2.040 8.345 -2.885 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.973 6.505 -1.591 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.895 7.330 -1.922 1.00 0.00 C ATOM 0 H PHE A 53 -4.693 9.042 -5.910 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.540 6.336 -5.315 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.994 8.894 -3.724 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.435 7.281 -3.201 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.340 9.151 -4.397 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.033 6.070 -1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.232 9.033 -3.083 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.860 5.735 -0.842 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.942 7.187 -1.434 1.00 0.00 H new ATOM 775 N GLY A 54 -8.044 6.534 -5.646 1.00 0.00 N ATOM 776 CA GLY A 54 -9.490 6.643 -5.789 1.00 0.00 C ATOM 777 C GLY A 54 -9.958 5.906 -7.041 1.00 0.00 C ATOM 778 O GLY A 54 -10.558 6.505 -7.937 1.00 0.00 O ATOM 0 H GLY A 54 -7.709 5.590 -5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.981 6.227 -4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.778 7.693 -5.848 1.00 0.00 H new ATOM 782 N LYS A 55 -9.347 4.735 -7.255 1.00 0.00 N ATOM 783 CA LYS A 55 -9.593 3.961 -8.459 1.00 0.00 C ATOM 784 C LYS A 55 -9.193 4.760 -9.703 1.00 0.00 C ATOM 785 O LYS A 55 -8.653 5.861 -9.587 1.00 0.00 O ATOM 786 CB LYS A 55 -11.060 3.552 -8.592 1.00 0.00 C ATOM 787 CG LYS A 55 -11.720 3.165 -7.267 1.00 0.00 C ATOM 788 CD LYS A 55 -12.492 1.861 -7.344 1.00 0.00 C ATOM 789 CE LYS A 55 -11.720 0.717 -7.864 1.00 0.00 C ATOM 790 NZ LYS A 55 -12.228 0.252 -9.161 1.00 0.00 N ATOM 0 H LYS A 55 -8.682 4.311 -6.608 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.987 3.059 -8.379 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.618 4.376 -9.037 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -11.131 2.710 -9.281 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.953 3.081 -6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.396 3.963 -6.958 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.858 1.612 -6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.367 2.009 -7.977 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.673 1.003 -7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -11.758 -0.102 -7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -11.503 -0.328 -9.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.085 -0.318 -9.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.456 1.072 -9.759 1.00 0.00 H new ATOM 804 N CYS A 56 -9.210 4.081 -10.847 1.00 0.00 N ATOM 805 CA CYS A 56 -8.426 4.526 -12.004 1.00 0.00 C ATOM 806 C CYS A 56 -9.268 5.442 -12.884 1.00 0.00 C ATOM 807 O CYS A 56 -8.711 6.230 -13.664 1.00 0.00 O ATOM 808 CB CYS A 56 -7.894 3.326 -12.780 1.00 0.00 C ATOM 809 SG CYS A 56 -6.332 3.609 -13.645 1.00 0.00 S ATOM 810 OXT CYS A 56 -10.498 5.287 -12.934 1.00 0.00 O ATOM 0 H CYS A 56 -9.750 3.230 -11.001 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.565 5.097 -11.657 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.764 2.494 -12.088 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.645 3.021 -13.508 1.00 0.00 H new TER 815 CYS A 56