USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 431 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 23 ASN : amide:sc= 0 X(o=1,f=0.88) USER MOD Set 1.2: A 33 SER OG : rot 48:sc= 1.01 USER MOD Single : A 1 VAL N :NH3+ -178:sc= -3.65! (180deg=-3.68!) USER MOD Single : A 5 TYR OH : rot 130:sc= -0.774 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -6.9! C(o=-6.9!,f=-13!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.158 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -97:sc= 1.16 USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0.524! (180deg=0.0629!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -74:sc= 0.372 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.197 F(o=-1.1,f=-0.2) USER MOD Single : A 44 ASN : amide:sc= -0.848 K(o=-0.85,f=-2.9!) USER MOD Single : A 49 TYR OH : rot 180:sc= -0.334 USER MOD Single : A 54 ASN : amide:sc= -0.691 K(o=-0.69,f=-8.6!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HE2:sc= -1.8! C(o=-1.8!,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.181 -13.860 -6.256 1.00 0.00 N ATOM 2 CA VAL A 1 0.405 -12.725 -5.511 1.00 0.00 C ATOM 3 C VAL A 1 0.128 -11.526 -6.449 1.00 0.00 C ATOM 4 O VAL A 1 -0.192 -11.766 -7.599 1.00 0.00 O ATOM 5 CB VAL A 1 1.952 -12.965 -5.295 1.00 0.00 C ATOM 6 CG1 VAL A 1 2.191 -14.150 -4.389 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.676 -13.197 -6.601 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.082 -14.731 -5.696 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.189 -13.675 -6.434 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.315 -13.973 -7.163 1.00 0.00 H new ATOM 0 HA VAL A 1 -0.009 -12.577 -4.513 1.00 0.00 H new ATOM 0 HB VAL A 1 2.345 -12.060 -4.833 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.263 -14.295 -4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 1 1.726 -13.967 -3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.757 -15.044 -4.837 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.736 -13.357 -6.406 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.261 -14.075 -7.096 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.553 -12.326 -7.245 1.00 0.00 H new ATOM 19 N ARG A 2 0.236 -10.297 -6.007 1.00 0.00 N ATOM 20 CA ARG A 2 -0.032 -9.132 -6.932 1.00 0.00 C ATOM 21 C ARG A 2 0.774 -7.944 -6.490 1.00 0.00 C ATOM 22 O ARG A 2 1.279 -7.990 -5.385 1.00 0.00 O ATOM 23 CB ARG A 2 -1.520 -8.677 -6.951 1.00 0.00 C ATOM 24 CG ARG A 2 -2.038 -8.287 -5.537 1.00 0.00 C ATOM 25 CD ARG A 2 -2.352 -9.584 -4.829 1.00 0.00 C ATOM 26 NE ARG A 2 -3.092 -9.434 -3.537 1.00 0.00 N ATOM 27 CZ ARG A 2 -4.120 -10.210 -3.310 1.00 0.00 C ATOM 28 NH1 ARG A 2 -4.162 -11.386 -3.834 1.00 0.00 N ATOM 29 NH2 ARG A 2 -5.083 -9.812 -2.562 1.00 0.00 N ATOM 0 H ARG A 2 0.496 -10.043 -5.054 1.00 0.00 H new ATOM 0 HA ARG A 2 0.238 -9.480 -7.929 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.628 -7.825 -7.622 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.138 -9.480 -7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.286 -7.718 -4.991 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.925 -7.658 -5.608 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.941 -10.212 -5.497 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.418 -10.111 -4.637 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.801 -8.741 -2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.395 -11.709 -4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.962 -11.994 -3.659 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.051 -8.884 -2.139 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.881 -10.423 -2.390 1.00 0.00 H new ATOM 43 N ASP A 3 0.838 -6.946 -7.321 1.00 0.00 N ATOM 44 CA ASP A 3 1.598 -5.718 -6.989 1.00 0.00 C ATOM 45 C ASP A 3 0.444 -4.718 -6.925 1.00 0.00 C ATOM 46 O ASP A 3 -0.385 -4.694 -7.822 1.00 0.00 O ATOM 47 CB ASP A 3 2.598 -5.416 -8.136 1.00 0.00 C ATOM 48 CG ASP A 3 3.488 -6.624 -8.490 1.00 0.00 C ATOM 49 OD1 ASP A 3 3.673 -7.483 -7.650 1.00 0.00 O ATOM 50 OD2 ASP A 3 3.955 -6.624 -9.611 1.00 0.00 O ATOM 0 H ASP A 3 0.385 -6.932 -8.235 1.00 0.00 H new ATOM 0 HA ASP A 3 2.209 -5.738 -6.086 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.044 -5.107 -9.022 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.231 -4.577 -7.848 1.00 0.00 H new ATOM 55 N ALA A 4 0.428 -3.937 -5.872 1.00 0.00 N ATOM 56 CA ALA A 4 -0.668 -2.931 -5.702 1.00 0.00 C ATOM 57 C ALA A 4 -0.419 -1.985 -4.505 1.00 0.00 C ATOM 58 O ALA A 4 0.609 -2.020 -3.847 1.00 0.00 O ATOM 59 CB ALA A 4 -1.951 -3.706 -5.504 1.00 0.00 C ATOM 0 H ALA A 4 1.123 -3.952 -5.126 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.718 -2.293 -6.584 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.780 -3.010 -5.375 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.136 -4.333 -6.376 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.864 -4.334 -4.617 1.00 0.00 H new ATOM 65 N TYR A 5 -1.425 -1.163 -4.282 1.00 0.00 N ATOM 66 CA TYR A 5 -1.447 -0.143 -3.169 1.00 0.00 C ATOM 67 C TYR A 5 -1.892 -1.051 -2.041 1.00 0.00 C ATOM 68 O TYR A 5 -2.873 -1.742 -2.229 1.00 0.00 O ATOM 69 CB TYR A 5 -2.530 0.921 -3.429 1.00 0.00 C ATOM 70 CG TYR A 5 -1.857 2.204 -3.934 1.00 0.00 C ATOM 71 CD1 TYR A 5 -1.426 3.179 -3.060 1.00 0.00 C ATOM 72 CD2 TYR A 5 -1.667 2.387 -5.282 1.00 0.00 C ATOM 73 CE1 TYR A 5 -0.813 4.328 -3.544 1.00 0.00 C ATOM 74 CE2 TYR A 5 -1.060 3.523 -5.762 1.00 0.00 C ATOM 75 CZ TYR A 5 -0.630 4.495 -4.899 1.00 0.00 C ATOM 76 OH TYR A 5 -0.009 5.613 -5.409 1.00 0.00 O ATOM 0 H TYR A 5 -2.271 -1.157 -4.852 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.519 0.409 -3.017 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.247 0.557 -4.165 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.087 1.123 -2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.565 3.049 -1.997 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.999 1.628 -5.974 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.479 5.091 -2.857 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.922 3.650 -6.826 1.00 0.00 H new ATOM 0 HH TYR A 5 0.693 5.340 -6.036 1.00 0.00 H new ATOM 86 N ILE A 6 -1.257 -1.061 -0.900 1.00 0.00 N ATOM 87 CA ILE A 6 -1.769 -2.004 0.146 1.00 0.00 C ATOM 88 C ILE A 6 -2.852 -1.399 1.032 1.00 0.00 C ATOM 89 O ILE A 6 -2.845 -0.243 1.410 1.00 0.00 O ATOM 90 CB ILE A 6 -0.579 -2.481 0.996 1.00 0.00 C ATOM 91 CG1 ILE A 6 -0.970 -3.476 2.104 1.00 0.00 C ATOM 92 CG2 ILE A 6 0.261 -1.360 1.558 1.00 0.00 C ATOM 93 CD1 ILE A 6 -0.186 -4.745 1.886 1.00 0.00 C ATOM 0 H ILE A 6 -0.448 -0.492 -0.650 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.243 -2.842 -0.364 1.00 0.00 H new ATOM 0 HB ILE A 6 0.044 -3.019 0.282 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.753 -3.057 3.087 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.040 -3.679 2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.079 -1.777 2.145 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.668 -0.765 0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.356 -0.727 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.444 -5.469 2.659 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.427 -5.158 0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.881 -4.527 1.935 1.00 0.00 H new ATOM 105 N ALA A 7 -3.777 -2.256 1.368 1.00 0.00 N ATOM 106 CA ALA A 7 -4.909 -1.808 2.224 1.00 0.00 C ATOM 107 C ALA A 7 -4.593 -1.790 3.713 1.00 0.00 C ATOM 108 O ALA A 7 -3.695 -2.445 4.203 1.00 0.00 O ATOM 109 CB ALA A 7 -6.106 -2.702 2.033 1.00 0.00 C ATOM 0 H ALA A 7 -3.798 -3.237 1.090 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.110 -0.786 1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.922 -2.357 2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.420 -2.672 0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.843 -3.725 2.303 1.00 0.00 H new ATOM 115 N LYS A 8 -5.404 -1.021 4.374 1.00 0.00 N ATOM 116 CA LYS A 8 -5.301 -0.819 5.832 1.00 0.00 C ATOM 117 C LYS A 8 -6.566 -1.239 6.568 1.00 0.00 C ATOM 118 O LYS A 8 -6.542 -2.090 7.436 1.00 0.00 O ATOM 119 CB LYS A 8 -5.003 0.666 6.020 1.00 0.00 C ATOM 120 CG LYS A 8 -4.035 0.944 7.177 1.00 0.00 C ATOM 121 CD LYS A 8 -4.798 1.004 8.527 1.00 0.00 C ATOM 122 CE LYS A 8 -3.965 0.270 9.602 1.00 0.00 C ATOM 123 NZ LYS A 8 -4.497 0.568 10.975 1.00 0.00 N ATOM 0 H LYS A 8 -6.167 -0.503 3.938 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.515 -1.443 6.257 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.581 1.065 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.937 1.198 6.200 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.275 0.164 7.217 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.515 1.887 7.005 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.964 2.040 8.821 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.779 0.539 8.427 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.992 -0.804 9.420 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.922 0.578 9.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.926 0.067 11.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.449 1.592 11.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.486 0.252 11.040 1.00 0.00 H new ATOM 137 N ASN A 9 -7.628 -0.589 6.174 1.00 0.00 N ATOM 138 CA ASN A 9 -8.973 -0.851 6.788 1.00 0.00 C ATOM 139 C ASN A 9 -10.089 -1.306 5.810 1.00 0.00 C ATOM 140 O ASN A 9 -10.403 -2.477 5.734 1.00 0.00 O ATOM 141 CB ASN A 9 -9.369 0.470 7.523 1.00 0.00 C ATOM 142 CG ASN A 9 -10.108 0.125 8.796 1.00 0.00 C ATOM 143 OD1 ASN A 9 -11.056 -0.627 8.774 1.00 0.00 O ATOM 144 ND2 ASN A 9 -9.725 0.644 9.923 1.00 0.00 N ATOM 0 H ASN A 9 -7.626 0.123 5.443 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.883 -1.706 7.457 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.478 1.055 7.752 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.997 1.085 6.879 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.223 0.417 10.784 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.927 1.278 9.947 1.00 0.00 H new ATOM 151 N TYR A 10 -10.651 -0.376 5.076 1.00 0.00 N ATOM 152 CA TYR A 10 -11.745 -0.689 4.096 1.00 0.00 C ATOM 153 C TYR A 10 -11.449 -0.112 2.705 1.00 0.00 C ATOM 154 O TYR A 10 -12.160 0.686 2.122 1.00 0.00 O ATOM 155 CB TYR A 10 -13.055 -0.123 4.698 1.00 0.00 C ATOM 156 CG TYR A 10 -13.828 -1.221 5.452 1.00 0.00 C ATOM 157 CD1 TYR A 10 -14.390 -2.267 4.748 1.00 0.00 C ATOM 158 CD2 TYR A 10 -13.979 -1.187 6.823 1.00 0.00 C ATOM 159 CE1 TYR A 10 -15.089 -3.260 5.399 1.00 0.00 C ATOM 160 CE2 TYR A 10 -14.681 -2.183 7.472 1.00 0.00 C ATOM 161 CZ TYR A 10 -15.237 -3.224 6.763 1.00 0.00 C ATOM 162 OH TYR A 10 -15.931 -4.227 7.407 1.00 0.00 O ATOM 0 H TYR A 10 -10.393 0.610 5.115 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.831 -1.765 3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.824 0.697 5.377 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.678 0.287 3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.281 -2.307 3.674 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.546 -0.377 7.391 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -15.523 -4.071 4.833 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.795 -2.145 8.545 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.942 -4.050 8.371 1.00 0.00 H new ATOM 172 N ASN A 11 -10.344 -0.585 2.211 1.00 0.00 N ATOM 173 CA ASN A 11 -9.803 -0.203 0.866 1.00 0.00 C ATOM 174 C ASN A 11 -9.043 1.124 0.999 1.00 0.00 C ATOM 175 O ASN A 11 -8.986 1.935 0.103 1.00 0.00 O ATOM 176 CB ASN A 11 -10.969 -0.086 -0.201 1.00 0.00 C ATOM 177 CG ASN A 11 -10.328 -0.145 -1.602 1.00 0.00 C ATOM 178 OD1 ASN A 11 -9.785 0.811 -2.105 1.00 0.00 O ATOM 179 ND2 ASN A 11 -10.338 -1.243 -2.308 1.00 0.00 N ATOM 0 H ASN A 11 -9.759 -1.257 2.707 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.121 -0.977 0.514 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.687 -0.897 -0.074 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.516 0.848 -0.069 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.903 -1.260 -3.230 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.781 -2.084 -1.937 1.00 0.00 H new ATOM 186 N CYS A 12 -8.451 1.314 2.143 1.00 0.00 N ATOM 187 CA CYS A 12 -7.659 2.557 2.404 1.00 0.00 C ATOM 188 C CYS A 12 -6.267 1.996 2.513 1.00 0.00 C ATOM 189 O CYS A 12 -6.120 0.820 2.764 1.00 0.00 O ATOM 190 CB CYS A 12 -8.005 3.220 3.714 1.00 0.00 C ATOM 191 SG CYS A 12 -9.338 4.435 3.644 1.00 0.00 S ATOM 0 H CYS A 12 -8.480 0.655 2.921 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.825 3.317 1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.280 2.446 4.431 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.111 3.710 4.100 1.00 0.00 H new ATOM 196 N VAL A 13 -5.311 2.851 2.336 1.00 0.00 N ATOM 197 CA VAL A 13 -3.861 2.478 2.390 1.00 0.00 C ATOM 198 C VAL A 13 -3.108 3.053 3.610 1.00 0.00 C ATOM 199 O VAL A 13 -3.707 3.301 4.638 1.00 0.00 O ATOM 200 CB VAL A 13 -3.272 2.955 1.004 1.00 0.00 C ATOM 201 CG1 VAL A 13 -3.454 1.906 -0.063 1.00 0.00 C ATOM 202 CG2 VAL A 13 -3.744 4.291 0.489 1.00 0.00 C ATOM 0 H VAL A 13 -5.474 3.840 2.147 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.736 1.405 2.534 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.216 3.101 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.038 2.267 -1.003 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.940 0.992 0.234 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.516 1.699 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.266 4.501 -0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.826 4.269 0.358 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.481 5.070 1.205 1.00 0.00 H new ATOM 212 N TYR A 14 -1.821 3.227 3.455 1.00 0.00 N ATOM 213 CA TYR A 14 -0.921 3.767 4.497 1.00 0.00 C ATOM 214 C TYR A 14 -0.418 5.132 4.047 1.00 0.00 C ATOM 215 O TYR A 14 -0.664 5.545 2.935 1.00 0.00 O ATOM 216 CB TYR A 14 0.272 2.861 4.629 1.00 0.00 C ATOM 217 CG TYR A 14 -0.063 1.595 5.437 1.00 0.00 C ATOM 218 CD1 TYR A 14 -0.574 0.458 4.843 1.00 0.00 C ATOM 219 CD2 TYR A 14 0.146 1.595 6.796 1.00 0.00 C ATOM 220 CE1 TYR A 14 -0.871 -0.659 5.605 1.00 0.00 C ATOM 221 CE2 TYR A 14 -0.148 0.486 7.554 1.00 0.00 C ATOM 222 CZ TYR A 14 -0.659 -0.651 6.968 1.00 0.00 C ATOM 223 OH TYR A 14 -0.948 -1.755 7.747 1.00 0.00 O ATOM 0 H TYR A 14 -1.337 2.998 2.587 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.456 3.841 5.444 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.625 2.577 3.638 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.086 3.399 5.116 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.743 0.440 3.776 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.546 2.477 7.274 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.271 -1.542 5.129 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.024 0.507 8.620 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.731 -1.561 8.683 1.00 0.00 H new ATOM 233 N GLU A 15 0.284 5.768 4.940 1.00 0.00 N ATOM 234 CA GLU A 15 0.855 7.105 4.644 1.00 0.00 C ATOM 235 C GLU A 15 2.334 6.926 5.020 1.00 0.00 C ATOM 236 O GLU A 15 2.676 6.816 6.178 1.00 0.00 O ATOM 237 CB GLU A 15 0.195 8.196 5.530 1.00 0.00 C ATOM 238 CG GLU A 15 0.364 9.598 4.863 1.00 0.00 C ATOM 239 CD GLU A 15 -0.532 9.713 3.614 1.00 0.00 C ATOM 240 OE1 GLU A 15 -0.066 9.233 2.589 1.00 0.00 O ATOM 241 OE2 GLU A 15 -1.618 10.262 3.758 1.00 0.00 O ATOM 0 H GLU A 15 0.488 5.412 5.874 1.00 0.00 H new ATOM 0 HA GLU A 15 0.700 7.425 3.614 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.863 7.974 5.667 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.651 8.197 6.520 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.105 10.380 5.577 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.407 9.752 4.585 1.00 0.00 H new ATOM 248 N CYS A 16 3.166 6.876 4.021 1.00 0.00 N ATOM 249 CA CYS A 16 4.630 6.711 4.240 1.00 0.00 C ATOM 250 C CYS A 16 5.351 7.805 3.463 1.00 0.00 C ATOM 251 O CYS A 16 4.812 8.328 2.509 1.00 0.00 O ATOM 252 CB CYS A 16 5.033 5.320 3.738 1.00 0.00 C ATOM 253 SG CYS A 16 4.238 4.757 2.213 1.00 0.00 S ATOM 0 H CYS A 16 2.889 6.944 3.042 1.00 0.00 H new ATOM 0 HA CYS A 16 4.894 6.795 5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.112 5.311 3.585 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.816 4.597 4.524 1.00 0.00 H new ATOM 258 N PHE A 17 6.541 8.101 3.923 1.00 0.00 N ATOM 259 CA PHE A 17 7.416 9.155 3.296 1.00 0.00 C ATOM 260 C PHE A 17 8.820 8.604 3.006 1.00 0.00 C ATOM 261 O PHE A 17 9.679 9.306 2.507 1.00 0.00 O ATOM 262 CB PHE A 17 7.551 10.352 4.240 1.00 0.00 C ATOM 263 CG PHE A 17 7.056 11.676 3.620 1.00 0.00 C ATOM 264 CD1 PHE A 17 7.466 12.132 2.374 1.00 0.00 C ATOM 265 CD2 PHE A 17 6.169 12.449 4.342 1.00 0.00 C ATOM 266 CE1 PHE A 17 6.992 13.335 1.876 1.00 0.00 C ATOM 267 CE2 PHE A 17 5.698 13.646 3.845 1.00 0.00 C ATOM 268 CZ PHE A 17 6.107 14.092 2.611 1.00 0.00 C ATOM 0 H PHE A 17 6.960 7.644 4.733 1.00 0.00 H new ATOM 0 HA PHE A 17 6.949 9.461 2.360 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.988 10.153 5.152 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.596 10.462 4.529 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.159 11.545 1.789 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.838 12.110 5.313 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.318 13.681 0.906 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.005 14.235 4.428 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.737 15.029 2.221 1.00 0.00 H new ATOM 278 N ARG A 18 9.001 7.357 3.357 1.00 0.00 N ATOM 279 CA ARG A 18 10.294 6.627 3.155 1.00 0.00 C ATOM 280 C ARG A 18 9.877 5.402 2.392 1.00 0.00 C ATOM 281 O ARG A 18 8.706 5.172 2.165 1.00 0.00 O ATOM 282 CB ARG A 18 10.986 6.123 4.485 1.00 0.00 C ATOM 283 CG ARG A 18 12.182 7.032 4.924 1.00 0.00 C ATOM 284 CD ARG A 18 11.722 8.489 5.144 1.00 0.00 C ATOM 285 NE ARG A 18 12.871 9.342 5.659 1.00 0.00 N ATOM 286 CZ ARG A 18 12.815 10.655 5.668 1.00 0.00 C ATOM 287 NH1 ARG A 18 11.765 11.227 5.143 1.00 0.00 N ATOM 288 NH2 ARG A 18 13.802 11.334 6.200 1.00 0.00 N ATOM 0 H ARG A 18 8.275 6.790 3.794 1.00 0.00 H new ATOM 0 HA ARG A 18 11.014 7.290 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.246 6.091 5.285 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.344 5.104 4.340 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.620 6.643 5.843 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.962 7.005 4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.346 8.903 4.208 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.897 8.512 5.856 1.00 0.00 H new ATOM 0 HE ARG A 18 13.711 8.881 6.008 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.020 10.657 4.742 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.690 12.244 5.133 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.601 10.843 6.601 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.771 12.353 6.213 1.00 0.00 H new ATOM 302 N ASP A 19 10.870 4.654 2.050 1.00 0.00 N ATOM 303 CA ASP A 19 10.658 3.409 1.289 1.00 0.00 C ATOM 304 C ASP A 19 10.854 2.183 2.166 1.00 0.00 C ATOM 305 O ASP A 19 10.119 1.213 2.122 1.00 0.00 O ATOM 306 CB ASP A 19 11.641 3.448 0.150 1.00 0.00 C ATOM 307 CG ASP A 19 11.154 2.521 -0.943 1.00 0.00 C ATOM 308 OD1 ASP A 19 10.016 2.772 -1.290 1.00 0.00 O ATOM 309 OD2 ASP A 19 11.900 1.656 -1.364 1.00 0.00 O ATOM 0 H ASP A 19 11.845 4.857 2.271 1.00 0.00 H new ATOM 0 HA ASP A 19 9.636 3.339 0.918 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.737 4.464 -0.232 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.629 3.142 0.493 1.00 0.00 H new ATOM 314 N SER A 20 11.871 2.286 2.975 1.00 0.00 N ATOM 315 CA SER A 20 12.236 1.167 3.908 1.00 0.00 C ATOM 316 C SER A 20 11.037 0.620 4.643 1.00 0.00 C ATOM 317 O SER A 20 10.701 -0.550 4.616 1.00 0.00 O ATOM 318 CB SER A 20 13.279 1.678 4.934 1.00 0.00 C ATOM 319 OG SER A 20 12.903 3.035 5.168 1.00 0.00 O ATOM 0 H SER A 20 12.476 3.105 3.035 1.00 0.00 H new ATOM 0 HA SER A 20 12.651 0.357 3.308 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.253 1.093 5.853 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.293 1.608 4.540 1.00 0.00 H new ATOM 0 HG SER A 20 13.518 3.438 5.815 1.00 0.00 H new ATOM 325 N TYR A 21 10.462 1.581 5.294 1.00 0.00 N ATOM 326 CA TYR A 21 9.253 1.355 6.111 1.00 0.00 C ATOM 327 C TYR A 21 8.317 0.433 5.351 1.00 0.00 C ATOM 328 O TYR A 21 7.773 -0.498 5.905 1.00 0.00 O ATOM 329 CB TYR A 21 8.576 2.700 6.380 1.00 0.00 C ATOM 330 CG TYR A 21 7.608 2.461 7.526 1.00 0.00 C ATOM 331 CD1 TYR A 21 8.109 2.393 8.805 1.00 0.00 C ATOM 332 CD2 TYR A 21 6.258 2.289 7.307 1.00 0.00 C ATOM 333 CE1 TYR A 21 7.274 2.155 9.862 1.00 0.00 C ATOM 334 CE2 TYR A 21 5.421 2.050 8.370 1.00 0.00 C ATOM 335 CZ TYR A 21 5.933 1.982 9.645 1.00 0.00 C ATOM 336 OH TYR A 21 5.114 1.728 10.718 1.00 0.00 O ATOM 0 H TYR A 21 10.793 2.546 5.292 1.00 0.00 H new ATOM 0 HA TYR A 21 9.514 0.894 7.064 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.311 3.461 6.643 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.051 3.056 5.494 1.00 0.00 H new ATOM 0 HD1 TYR A 21 9.167 2.528 8.976 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.860 2.342 6.304 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.671 2.104 10.865 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.362 1.916 8.205 1.00 0.00 H new ATOM 0 HH TYR A 21 4.190 1.630 10.408 1.00 0.00 H new ATOM 346 N CYS A 22 8.199 0.736 4.084 1.00 0.00 N ATOM 347 CA CYS A 22 7.314 -0.069 3.217 1.00 0.00 C ATOM 348 C CYS A 22 7.902 -1.441 3.005 1.00 0.00 C ATOM 349 O CYS A 22 7.213 -2.407 3.244 1.00 0.00 O ATOM 350 CB CYS A 22 7.136 0.567 1.867 1.00 0.00 C ATOM 351 SG CYS A 22 5.532 0.116 1.190 1.00 0.00 S ATOM 0 H CYS A 22 8.680 1.507 3.621 1.00 0.00 H new ATOM 0 HA CYS A 22 6.348 -0.133 3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.214 1.651 1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.930 0.242 1.194 1.00 0.00 H new ATOM 356 N ASN A 23 9.128 -1.514 2.562 1.00 0.00 N ATOM 357 CA ASN A 23 9.768 -2.867 2.341 1.00 0.00 C ATOM 358 C ASN A 23 9.408 -3.757 3.558 1.00 0.00 C ATOM 359 O ASN A 23 8.988 -4.892 3.435 1.00 0.00 O ATOM 360 CB ASN A 23 11.312 -2.708 2.202 1.00 0.00 C ATOM 361 CG ASN A 23 11.939 -4.092 1.971 1.00 0.00 C ATOM 362 OD1 ASN A 23 11.609 -4.843 1.070 1.00 0.00 O ATOM 363 ND2 ASN A 23 12.875 -4.475 2.781 1.00 0.00 N ATOM 0 H ASN A 23 9.718 -0.712 2.342 1.00 0.00 H new ATOM 0 HA ASN A 23 9.402 -3.327 1.423 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.549 -2.044 1.371 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.726 -2.253 3.102 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.317 -5.386 2.656 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.170 -3.866 3.544 1.00 0.00 H new ATOM 370 N ASP A 24 9.573 -3.197 4.724 1.00 0.00 N ATOM 371 CA ASP A 24 9.264 -3.907 5.992 1.00 0.00 C ATOM 372 C ASP A 24 7.745 -4.146 6.054 1.00 0.00 C ATOM 373 O ASP A 24 7.277 -5.262 6.121 1.00 0.00 O ATOM 374 CB ASP A 24 9.749 -3.022 7.133 1.00 0.00 C ATOM 375 CG ASP A 24 10.886 -3.740 7.859 1.00 0.00 C ATOM 376 OD1 ASP A 24 10.617 -4.715 8.541 1.00 0.00 O ATOM 377 OD2 ASP A 24 11.989 -3.264 7.675 1.00 0.00 O ATOM 0 H ASP A 24 9.920 -2.246 4.851 1.00 0.00 H new ATOM 0 HA ASP A 24 9.758 -4.876 6.061 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.093 -2.062 6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.932 -2.813 7.823 1.00 0.00 H new ATOM 382 N LEU A 25 6.989 -3.084 6.035 1.00 0.00 N ATOM 383 CA LEU A 25 5.491 -3.160 6.087 1.00 0.00 C ATOM 384 C LEU A 25 4.901 -4.301 5.278 1.00 0.00 C ATOM 385 O LEU A 25 4.112 -5.106 5.733 1.00 0.00 O ATOM 386 CB LEU A 25 4.907 -1.842 5.550 1.00 0.00 C ATOM 387 CG LEU A 25 3.354 -1.904 5.388 1.00 0.00 C ATOM 388 CD1 LEU A 25 2.693 -1.958 6.743 1.00 0.00 C ATOM 389 CD2 LEU A 25 2.872 -0.712 4.600 1.00 0.00 C ATOM 0 H LEU A 25 7.355 -2.133 5.984 1.00 0.00 H new ATOM 0 HA LEU A 25 5.229 -3.337 7.130 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.167 -1.029 6.228 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.362 -1.612 4.587 1.00 0.00 H new ATOM 0 HG LEU A 25 3.085 -2.808 4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.611 -2.001 6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.032 -2.845 7.278 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.958 -1.067 7.313 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.789 -0.762 4.491 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.142 0.204 5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.336 -0.716 3.614 1.00 0.00 H new ATOM 401 N CYS A 26 5.325 -4.312 4.055 1.00 0.00 N ATOM 402 CA CYS A 26 4.863 -5.339 3.086 1.00 0.00 C ATOM 403 C CYS A 26 5.268 -6.748 3.452 1.00 0.00 C ATOM 404 O CYS A 26 4.432 -7.624 3.600 1.00 0.00 O ATOM 405 CB CYS A 26 5.416 -4.945 1.732 1.00 0.00 C ATOM 406 SG CYS A 26 4.816 -3.351 1.138 1.00 0.00 S ATOM 0 H CYS A 26 5.988 -3.638 3.674 1.00 0.00 H new ATOM 0 HA CYS A 26 3.773 -5.361 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.504 -4.915 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.156 -5.715 1.005 1.00 0.00 H new ATOM 411 N THR A 27 6.545 -6.956 3.599 1.00 0.00 N ATOM 412 CA THR A 27 7.002 -8.317 3.948 1.00 0.00 C ATOM 413 C THR A 27 6.250 -8.692 5.229 1.00 0.00 C ATOM 414 O THR A 27 5.836 -9.825 5.376 1.00 0.00 O ATOM 415 CB THR A 27 8.531 -8.226 4.065 1.00 0.00 C ATOM 416 OG1 THR A 27 8.843 -7.162 4.943 1.00 0.00 O ATOM 417 CG2 THR A 27 9.132 -7.853 2.729 1.00 0.00 C ATOM 0 H THR A 27 7.277 -6.253 3.494 1.00 0.00 H new ATOM 0 HA THR A 27 6.793 -9.105 3.224 1.00 0.00 H new ATOM 0 HB THR A 27 8.916 -9.185 4.411 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.046 -6.357 4.422 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.216 -7.791 2.822 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.874 -8.611 1.990 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.739 -6.887 2.410 1.00 0.00 H new ATOM 425 N LYS A 28 6.073 -7.754 6.126 1.00 0.00 N ATOM 426 CA LYS A 28 5.333 -8.040 7.395 1.00 0.00 C ATOM 427 C LYS A 28 3.973 -8.732 7.136 1.00 0.00 C ATOM 428 O LYS A 28 3.507 -9.480 7.978 1.00 0.00 O ATOM 429 CB LYS A 28 5.125 -6.723 8.173 1.00 0.00 C ATOM 430 CG LYS A 28 4.561 -7.008 9.611 1.00 0.00 C ATOM 431 CD LYS A 28 3.040 -6.673 9.749 1.00 0.00 C ATOM 432 CE LYS A 28 2.236 -7.855 10.358 1.00 0.00 C ATOM 433 NZ LYS A 28 1.671 -8.682 9.257 1.00 0.00 N ATOM 0 H LYS A 28 6.411 -6.796 6.033 1.00 0.00 H new ATOM 0 HA LYS A 28 5.934 -8.731 7.987 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.071 -6.186 8.248 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.435 -6.078 7.628 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.720 -8.058 9.856 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.124 -6.423 10.338 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.919 -5.790 10.377 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.633 -6.425 8.769 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.883 -8.463 10.990 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.435 -7.477 10.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.985 -9.358 9.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.195 -8.065 8.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.438 -9.201 8.784 1.00 0.00 H new ATOM 447 N ASN A 29 3.344 -8.499 6.012 1.00 0.00 N ATOM 448 CA ASN A 29 2.025 -9.171 5.767 1.00 0.00 C ATOM 449 C ASN A 29 2.278 -10.474 4.977 1.00 0.00 C ATOM 450 O ASN A 29 1.394 -11.305 4.876 1.00 0.00 O ATOM 451 CB ASN A 29 1.103 -8.202 4.970 1.00 0.00 C ATOM 452 CG ASN A 29 -0.182 -7.985 5.780 1.00 0.00 C ATOM 453 OD1 ASN A 29 -0.437 -6.920 6.303 1.00 0.00 O ATOM 454 ND2 ASN A 29 -1.012 -8.974 5.917 1.00 0.00 N ATOM 0 H ASN A 29 3.675 -7.887 5.266 1.00 0.00 H new ATOM 0 HA ASN A 29 1.532 -9.419 6.707 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.609 -7.252 4.798 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.869 -8.620 3.991 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.867 -8.851 6.459 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.809 -9.874 5.482 1.00 0.00 H new ATOM 461 N GLY A 30 3.479 -10.578 4.456 1.00 0.00 N ATOM 462 CA GLY A 30 3.958 -11.754 3.652 1.00 0.00 C ATOM 463 C GLY A 30 4.170 -11.364 2.187 1.00 0.00 C ATOM 464 O GLY A 30 3.987 -12.180 1.309 1.00 0.00 O ATOM 0 H GLY A 30 4.187 -9.852 4.563 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.891 -12.130 4.071 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.231 -12.563 3.715 1.00 0.00 H new ATOM 468 N ALA A 31 4.548 -10.142 1.938 1.00 0.00 N ATOM 469 CA ALA A 31 4.761 -9.697 0.523 1.00 0.00 C ATOM 470 C ALA A 31 6.160 -10.063 0.062 1.00 0.00 C ATOM 471 O ALA A 31 6.986 -10.430 0.876 1.00 0.00 O ATOM 472 CB ALA A 31 4.611 -8.200 0.470 1.00 0.00 C ATOM 0 H ALA A 31 4.720 -9.430 2.648 1.00 0.00 H new ATOM 0 HA ALA A 31 4.033 -10.185 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.763 -7.855 -0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.611 -7.923 0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.351 -7.737 1.122 1.00 0.00 H new ATOM 478 N SER A 32 6.392 -9.946 -1.221 1.00 0.00 N ATOM 479 CA SER A 32 7.749 -10.275 -1.739 1.00 0.00 C ATOM 480 C SER A 32 8.517 -9.061 -1.240 1.00 0.00 C ATOM 481 O SER A 32 9.521 -9.216 -0.587 1.00 0.00 O ATOM 482 CB SER A 32 7.704 -10.354 -3.257 1.00 0.00 C ATOM 483 OG SER A 32 9.000 -10.721 -3.715 1.00 0.00 O ATOM 0 H SER A 32 5.713 -9.643 -1.919 1.00 0.00 H new ATOM 0 HA SER A 32 8.177 -11.226 -1.422 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.964 -11.087 -3.579 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.407 -9.394 -3.680 1.00 0.00 H new ATOM 0 HG SER A 32 8.997 -10.780 -4.693 1.00 0.00 H new ATOM 489 N SER A 33 8.021 -7.884 -1.532 1.00 0.00 N ATOM 490 CA SER A 33 8.743 -6.651 -1.052 1.00 0.00 C ATOM 491 C SER A 33 7.845 -5.442 -1.216 1.00 0.00 C ATOM 492 O SER A 33 6.823 -5.528 -1.874 1.00 0.00 O ATOM 493 CB SER A 33 10.068 -6.458 -1.849 1.00 0.00 C ATOM 494 OG SER A 33 11.064 -6.989 -0.984 1.00 0.00 O ATOM 0 H SER A 33 7.169 -7.718 -2.068 1.00 0.00 H new ATOM 0 HA SER A 33 8.992 -6.768 0.003 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.042 -6.987 -2.802 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.251 -5.407 -2.072 1.00 0.00 H new ATOM 0 HG SER A 33 10.774 -7.863 -0.648 1.00 0.00 H new ATOM 500 N GLY A 34 8.248 -4.358 -0.611 1.00 0.00 N ATOM 501 CA GLY A 34 7.416 -3.133 -0.727 1.00 0.00 C ATOM 502 C GLY A 34 8.192 -1.853 -0.819 1.00 0.00 C ATOM 503 O GLY A 34 9.330 -1.812 -0.407 1.00 0.00 O ATOM 0 H GLY A 34 9.098 -4.269 -0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.784 -3.222 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.752 -3.078 0.136 1.00 0.00 H new ATOM 507 N TYR A 35 7.548 -0.858 -1.366 1.00 0.00 N ATOM 508 CA TYR A 35 8.171 0.486 -1.511 1.00 0.00 C ATOM 509 C TYR A 35 6.991 1.429 -1.326 1.00 0.00 C ATOM 510 O TYR A 35 5.847 1.033 -1.482 1.00 0.00 O ATOM 511 CB TYR A 35 8.850 0.658 -2.933 1.00 0.00 C ATOM 512 CG TYR A 35 8.034 0.417 -4.206 1.00 0.00 C ATOM 513 CD1 TYR A 35 6.938 1.182 -4.543 1.00 0.00 C ATOM 514 CD2 TYR A 35 8.431 -0.580 -5.059 1.00 0.00 C ATOM 515 CE1 TYR A 35 6.253 0.953 -5.722 1.00 0.00 C ATOM 516 CE2 TYR A 35 7.753 -0.812 -6.230 1.00 0.00 C ATOM 517 CZ TYR A 35 6.661 -0.048 -6.573 1.00 0.00 C ATOM 518 OH TYR A 35 6.011 -0.321 -7.763 1.00 0.00 O ATOM 0 H TYR A 35 6.596 -0.923 -1.726 1.00 0.00 H new ATOM 0 HA TYR A 35 8.975 0.670 -0.799 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.239 1.675 -2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.708 -0.014 -2.966 1.00 0.00 H new ATOM 0 HD1 TYR A 35 6.611 1.969 -3.879 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.286 -1.189 -4.807 1.00 0.00 H new ATOM 0 HE1 TYR A 35 5.397 1.561 -5.975 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.080 -1.603 -6.889 1.00 0.00 H new ATOM 0 HH TYR A 35 5.164 -0.777 -7.576 1.00 0.00 H new ATOM 528 N CYS A 36 7.241 2.659 -1.011 1.00 0.00 N ATOM 529 CA CYS A 36 6.069 3.546 -0.839 1.00 0.00 C ATOM 530 C CYS A 36 5.909 4.039 -2.282 1.00 0.00 C ATOM 531 O CYS A 36 6.832 4.033 -3.081 1.00 0.00 O ATOM 532 CB CYS A 36 6.443 4.640 0.162 1.00 0.00 C ATOM 533 SG CYS A 36 5.128 5.752 0.700 1.00 0.00 S ATOM 0 H CYS A 36 8.161 3.077 -0.870 1.00 0.00 H new ATOM 0 HA CYS A 36 5.150 3.115 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.862 4.160 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.236 5.244 -0.279 1.00 0.00 H new ATOM 538 N GLN A 37 4.737 4.444 -2.626 1.00 0.00 N ATOM 539 CA GLN A 37 4.473 4.934 -3.996 1.00 0.00 C ATOM 540 C GLN A 37 3.448 6.054 -3.812 1.00 0.00 C ATOM 541 O GLN A 37 2.951 6.297 -2.727 1.00 0.00 O ATOM 542 CB GLN A 37 3.940 3.739 -4.761 1.00 0.00 C ATOM 543 CG GLN A 37 3.916 3.910 -6.306 1.00 0.00 C ATOM 544 CD GLN A 37 5.290 4.116 -6.962 1.00 0.00 C ATOM 545 OE1 GLN A 37 6.425 4.005 -6.330 1.00 0.00 O flip ATOM 546 NE2 GLN A 37 5.343 4.399 -8.137 1.00 0.00 N flip ATOM 0 H GLN A 37 3.928 4.458 -2.004 1.00 0.00 H new ATOM 0 HA GLN A 37 5.328 5.327 -4.546 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.548 2.868 -4.516 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.927 3.528 -4.417 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.449 3.029 -6.746 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.282 4.762 -6.552 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.483 4.498 -8.677 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.247 4.539 -8.588 1.00 0.00 H new ATOM 555 N TRP A 38 3.145 6.731 -4.874 1.00 0.00 N ATOM 556 CA TRP A 38 2.144 7.835 -4.812 1.00 0.00 C ATOM 557 C TRP A 38 1.585 7.929 -6.227 1.00 0.00 C ATOM 558 O TRP A 38 2.320 7.760 -7.182 1.00 0.00 O ATOM 559 CB TRP A 38 2.837 9.169 -4.353 1.00 0.00 C ATOM 560 CG TRP A 38 4.325 9.181 -4.691 1.00 0.00 C ATOM 561 CD1 TRP A 38 4.908 8.706 -5.831 1.00 0.00 C ATOM 562 CD2 TRP A 38 5.309 9.667 -3.884 1.00 0.00 C ATOM 563 NE1 TRP A 38 6.189 8.926 -5.652 1.00 0.00 N ATOM 564 CE2 TRP A 38 6.540 9.497 -4.515 1.00 0.00 C ATOM 565 CE3 TRP A 38 5.252 10.259 -2.627 1.00 0.00 C ATOM 566 CZ2 TRP A 38 7.719 9.918 -3.889 1.00 0.00 C ATOM 567 CZ3 TRP A 38 6.422 10.681 -2.001 1.00 0.00 C ATOM 568 CH2 TRP A 38 7.657 10.514 -2.626 1.00 0.00 C ATOM 0 H TRP A 38 3.549 6.570 -5.796 1.00 0.00 H new ATOM 0 HA TRP A 38 1.349 7.653 -4.089 1.00 0.00 H new ATOM 0 HB2 TRP A 38 2.348 10.016 -4.834 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.708 9.294 -3.278 1.00 0.00 H new ATOM 0 HD1 TRP A 38 4.425 8.253 -6.684 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.880 8.668 -6.357 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.299 10.392 -2.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.672 9.783 -4.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.372 11.141 -1.025 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.562 10.844 -2.137 1.00 0.00 H new ATOM 579 N ALA A 39 0.308 8.177 -6.319 1.00 0.00 N ATOM 580 CA ALA A 39 -0.362 8.291 -7.639 1.00 0.00 C ATOM 581 C ALA A 39 -1.285 9.496 -7.672 1.00 0.00 C ATOM 582 O ALA A 39 -0.978 10.515 -8.254 1.00 0.00 O ATOM 583 CB ALA A 39 -1.125 7.011 -7.894 1.00 0.00 C ATOM 0 H ALA A 39 -0.309 8.308 -5.517 1.00 0.00 H new ATOM 0 HA ALA A 39 0.381 8.437 -8.423 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.626 7.072 -8.860 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.433 6.169 -7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.867 6.867 -7.109 1.00 0.00 H new ATOM 646 N ASN A 44 -1.163 9.026 -1.690 1.00 0.00 N ATOM 647 CA ASN A 44 0.214 8.512 -1.395 1.00 0.00 C ATOM 648 C ASN A 44 -0.051 7.289 -0.561 1.00 0.00 C ATOM 649 O ASN A 44 -1.149 7.196 -0.051 1.00 0.00 O ATOM 650 CB ASN A 44 1.006 9.522 -0.547 1.00 0.00 C ATOM 651 CG ASN A 44 2.293 8.898 0.006 1.00 0.00 C ATOM 652 OD1 ASN A 44 3.323 8.976 -0.627 1.00 0.00 O ATOM 653 ND2 ASN A 44 2.285 8.278 1.154 1.00 0.00 N ATOM 0 HA ASN A 44 0.792 8.327 -2.301 1.00 0.00 H new ATOM 0 HB2 ASN A 44 1.253 10.394 -1.153 1.00 0.00 H new ATOM 0 HB3 ASN A 44 0.386 9.873 0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 44 3.143 7.862 1.515 1.00 0.00 H new ATOM 0 HD22 ASN A 44 1.420 8.210 1.691 1.00 0.00 H new ATOM 660 N ALA A 45 0.912 6.419 -0.454 1.00 0.00 N ATOM 661 CA ALA A 45 0.759 5.180 0.356 1.00 0.00 C ATOM 662 C ALA A 45 1.783 4.139 -0.009 1.00 0.00 C ATOM 663 O ALA A 45 2.628 4.328 -0.857 1.00 0.00 O ATOM 664 CB ALA A 45 -0.605 4.569 0.148 1.00 0.00 C ATOM 0 H ALA A 45 1.821 6.518 -0.905 1.00 0.00 H new ATOM 0 HA ALA A 45 0.895 5.477 1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.694 3.665 0.750 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.373 5.282 0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.735 4.318 -0.905 1.00 0.00 H new ATOM 670 N CYS A 46 1.663 3.024 0.651 1.00 0.00 N ATOM 671 CA CYS A 46 2.618 1.946 0.370 1.00 0.00 C ATOM 672 C CYS A 46 2.084 1.077 -0.755 1.00 0.00 C ATOM 673 O CYS A 46 0.906 0.761 -0.840 1.00 0.00 O ATOM 674 CB CYS A 46 2.819 1.125 1.623 1.00 0.00 C ATOM 675 SG CYS A 46 4.418 1.245 2.436 1.00 0.00 S ATOM 0 H CYS A 46 0.956 2.823 1.358 1.00 0.00 H new ATOM 0 HA CYS A 46 3.576 2.365 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.052 1.413 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.645 0.078 1.373 1.00 0.00 H new ATOM 680 N TRP A 47 3.023 0.712 -1.576 1.00 0.00 N ATOM 681 CA TRP A 47 2.756 -0.133 -2.750 1.00 0.00 C ATOM 682 C TRP A 47 3.600 -1.353 -2.446 1.00 0.00 C ATOM 683 O TRP A 47 4.789 -1.236 -2.209 1.00 0.00 O ATOM 684 CB TRP A 47 3.246 0.570 -4.001 1.00 0.00 C ATOM 685 CG TRP A 47 3.117 -0.351 -5.212 1.00 0.00 C ATOM 686 CD1 TRP A 47 3.910 -1.429 -5.484 1.00 0.00 C ATOM 687 CD2 TRP A 47 2.198 -0.240 -6.201 1.00 0.00 C ATOM 688 NE1 TRP A 47 3.430 -1.910 -6.610 1.00 0.00 N ATOM 689 CE2 TRP A 47 2.400 -1.264 -7.119 1.00 0.00 C ATOM 690 CE3 TRP A 47 1.176 0.680 -6.389 1.00 0.00 C ATOM 691 CZ2 TRP A 47 1.581 -1.372 -8.242 1.00 0.00 C ATOM 692 CZ3 TRP A 47 0.355 0.576 -7.506 1.00 0.00 C ATOM 693 CH2 TRP A 47 0.554 -0.445 -8.432 1.00 0.00 C ATOM 0 H TRP A 47 4.001 0.980 -1.470 1.00 0.00 H new ATOM 0 HA TRP A 47 1.705 -0.363 -2.922 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.669 1.480 -4.165 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.286 0.871 -3.874 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.742 -1.802 -4.906 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.830 -2.732 -7.062 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.019 1.472 -5.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.739 -2.165 -8.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.441 1.290 -7.656 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.087 -0.520 -9.298 1.00 0.00 H new ATOM 704 N CYS A 48 2.986 -2.499 -2.472 1.00 0.00 N ATOM 705 CA CYS A 48 3.765 -3.730 -2.178 1.00 0.00 C ATOM 706 C CYS A 48 3.686 -4.531 -3.454 1.00 0.00 C ATOM 707 O CYS A 48 2.760 -4.348 -4.228 1.00 0.00 O ATOM 708 CB CYS A 48 3.130 -4.531 -1.034 1.00 0.00 C ATOM 709 SG CYS A 48 2.915 -3.681 0.544 1.00 0.00 S ATOM 0 H CYS A 48 1.997 -2.637 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 48 4.785 -3.499 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.152 -4.879 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.742 -5.416 -0.861 1.00 0.00 H new ATOM 714 N TYR A 49 4.641 -5.391 -3.648 1.00 0.00 N ATOM 715 CA TYR A 49 4.640 -6.221 -4.864 1.00 0.00 C ATOM 716 C TYR A 49 4.662 -7.644 -4.387 1.00 0.00 C ATOM 717 O TYR A 49 5.280 -7.992 -3.393 1.00 0.00 O ATOM 718 CB TYR A 49 5.882 -5.920 -5.775 1.00 0.00 C ATOM 719 CG TYR A 49 7.104 -5.255 -5.124 1.00 0.00 C ATOM 720 CD1 TYR A 49 7.020 -4.062 -4.425 1.00 0.00 C ATOM 721 CD2 TYR A 49 8.333 -5.863 -5.255 1.00 0.00 C ATOM 722 CE1 TYR A 49 8.146 -3.500 -3.875 1.00 0.00 C ATOM 723 CE2 TYR A 49 9.452 -5.295 -4.706 1.00 0.00 C ATOM 724 CZ TYR A 49 9.362 -4.115 -4.014 1.00 0.00 C ATOM 725 OH TYR A 49 10.490 -3.563 -3.457 1.00 0.00 O ATOM 0 H TYR A 49 5.422 -5.551 -3.011 1.00 0.00 H new ATOM 0 HA TYR A 49 3.763 -6.012 -5.476 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.209 -6.861 -6.217 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.550 -5.282 -6.594 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.064 -3.571 -4.312 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.415 -6.795 -5.795 1.00 0.00 H new ATOM 0 HE1 TYR A 49 8.072 -2.570 -3.331 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.411 -5.779 -4.819 1.00 0.00 H new ATOM 0 HH TYR A 49 11.264 -4.132 -3.653 1.00 0.00 H new ATOM 735 N ALA A 50 3.968 -8.411 -5.164 1.00 0.00 N ATOM 736 CA ALA A 50 3.807 -9.853 -4.940 1.00 0.00 C ATOM 737 C ALA A 50 3.416 -10.085 -3.475 1.00 0.00 C ATOM 738 O ALA A 50 4.133 -10.672 -2.687 1.00 0.00 O ATOM 739 CB ALA A 50 5.125 -10.478 -5.334 1.00 0.00 C ATOM 0 H ALA A 50 3.480 -8.069 -5.992 1.00 0.00 H new ATOM 0 HA ALA A 50 3.013 -10.309 -5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.073 -11.557 -5.191 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.332 -10.261 -6.382 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.922 -10.068 -4.714 1.00 0.00 H new ATOM 745 N LEU A 51 2.252 -9.559 -3.182 1.00 0.00 N ATOM 746 CA LEU A 51 1.658 -9.666 -1.839 1.00 0.00 C ATOM 747 C LEU A 51 1.344 -11.193 -1.698 1.00 0.00 C ATOM 748 O LEU A 51 1.199 -11.821 -2.728 1.00 0.00 O ATOM 749 CB LEU A 51 0.366 -8.870 -1.855 1.00 0.00 C ATOM 750 CG LEU A 51 0.348 -7.396 -1.412 1.00 0.00 C ATOM 751 CD1 LEU A 51 1.279 -7.177 -0.245 1.00 0.00 C ATOM 752 CD2 LEU A 51 0.684 -6.509 -2.586 1.00 0.00 C ATOM 0 H LEU A 51 1.680 -9.044 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 51 2.289 -9.298 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.019 -8.904 -2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.347 -9.403 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.652 -7.132 -1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.250 -6.128 0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.965 -7.800 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.295 -7.444 -0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.671 -5.466 -2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.676 -6.762 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.051 -6.658 -3.377 1.00 0.00 H new ATOM 764 N PRO A 52 1.200 -11.781 -0.533 1.00 0.00 N ATOM 765 CA PRO A 52 1.032 -13.273 -0.386 1.00 0.00 C ATOM 766 C PRO A 52 -0.328 -13.857 -0.820 1.00 0.00 C ATOM 767 O PRO A 52 -0.705 -14.969 -0.505 1.00 0.00 O ATOM 768 CB PRO A 52 1.325 -13.516 1.085 1.00 0.00 C ATOM 769 CG PRO A 52 0.772 -12.189 1.736 1.00 0.00 C ATOM 770 CD PRO A 52 1.191 -11.066 0.764 1.00 0.00 C ATOM 0 HA PRO A 52 1.702 -13.795 -1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.816 -14.402 1.464 1.00 0.00 H new ATOM 0 HB3 PRO A 52 2.390 -13.654 1.274 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -0.311 -12.227 1.852 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.194 -12.030 2.729 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.485 -10.236 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.169 -10.654 1.011 1.00 0.00 H new ATOM 778 N ASP A 53 -0.963 -12.996 -1.550 1.00 0.00 N ATOM 779 CA ASP A 53 -2.303 -13.100 -2.200 1.00 0.00 C ATOM 780 C ASP A 53 -3.512 -13.022 -1.264 1.00 0.00 C ATOM 781 O ASP A 53 -4.636 -12.854 -1.696 1.00 0.00 O ATOM 782 CB ASP A 53 -2.388 -14.405 -3.041 1.00 0.00 C ATOM 783 CG ASP A 53 -2.299 -14.145 -4.556 1.00 0.00 C ATOM 784 OD1 ASP A 53 -2.385 -13.016 -5.033 1.00 0.00 O ATOM 785 OD2 ASP A 53 -2.128 -15.143 -5.228 1.00 0.00 O ATOM 0 H ASP A 53 -0.538 -12.090 -1.749 1.00 0.00 H new ATOM 0 HA ASP A 53 -2.369 -12.210 -2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -1.582 -15.076 -2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.326 -14.915 -2.819 1.00 0.00 H new ATOM 790 N ASN A 54 -3.251 -13.143 0.000 1.00 0.00 N ATOM 791 CA ASN A 54 -4.329 -13.083 1.042 1.00 0.00 C ATOM 792 C ASN A 54 -4.384 -11.662 1.635 1.00 0.00 C ATOM 793 O ASN A 54 -4.873 -11.465 2.733 1.00 0.00 O ATOM 794 CB ASN A 54 -4.000 -14.086 2.147 1.00 0.00 C ATOM 795 CG ASN A 54 -2.609 -13.728 2.663 1.00 0.00 C ATOM 796 OD1 ASN A 54 -1.636 -13.959 1.981 1.00 0.00 O ATOM 797 ND2 ASN A 54 -2.449 -13.159 3.819 1.00 0.00 N ATOM 0 H ASN A 54 -2.313 -13.285 0.375 1.00 0.00 H new ATOM 0 HA ASN A 54 -5.294 -13.326 0.598 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -4.736 -14.033 2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -4.020 -15.106 1.763 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.513 -12.913 4.141 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.259 -12.958 4.405 1.00 0.00 H new ATOM 804 N VAL A 55 -3.886 -10.708 0.893 1.00 0.00 N ATOM 805 CA VAL A 55 -3.885 -9.287 1.365 1.00 0.00 C ATOM 806 C VAL A 55 -4.796 -8.463 0.434 1.00 0.00 C ATOM 807 O VAL A 55 -4.396 -8.076 -0.652 1.00 0.00 O ATOM 808 CB VAL A 55 -2.434 -8.760 1.341 1.00 0.00 C ATOM 809 CG1 VAL A 55 -2.383 -7.373 1.939 1.00 0.00 C ATOM 810 CG2 VAL A 55 -1.642 -9.668 2.247 1.00 0.00 C ATOM 0 H VAL A 55 -3.475 -10.852 -0.029 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.264 -9.207 2.384 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.050 -8.734 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.357 -7.006 1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.019 -6.703 1.360 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.736 -7.408 2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.602 -9.342 2.270 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.057 -9.629 3.254 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -1.694 -10.690 1.873 1.00 0.00 H new ATOM 820 N PRO A 56 -6.014 -8.226 0.861 1.00 0.00 N ATOM 821 CA PRO A 56 -6.961 -7.398 0.072 1.00 0.00 C ATOM 822 C PRO A 56 -6.435 -5.955 -0.043 1.00 0.00 C ATOM 823 O PRO A 56 -6.705 -5.134 0.809 1.00 0.00 O ATOM 824 CB PRO A 56 -8.302 -7.490 0.809 1.00 0.00 C ATOM 825 CG PRO A 56 -8.020 -8.162 2.190 1.00 0.00 C ATOM 826 CD PRO A 56 -6.590 -8.737 2.142 1.00 0.00 C ATOM 0 HA PRO A 56 -7.075 -7.747 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -8.736 -6.499 0.944 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.018 -8.077 0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -8.114 -7.435 2.997 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -8.745 -8.952 2.387 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -6.002 -8.407 2.999 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -6.601 -9.827 2.163 1.00 0.00 H new ATOM 834 N ILE A 57 -5.700 -5.702 -1.092 1.00 0.00 N ATOM 835 CA ILE A 57 -5.110 -4.350 -1.359 1.00 0.00 C ATOM 836 C ILE A 57 -6.236 -3.338 -1.649 1.00 0.00 C ATOM 837 O ILE A 57 -7.403 -3.612 -1.436 1.00 0.00 O ATOM 838 CB ILE A 57 -4.118 -4.510 -2.573 1.00 0.00 C ATOM 839 CG1 ILE A 57 -4.870 -4.637 -3.902 1.00 0.00 C ATOM 840 CG2 ILE A 57 -3.127 -5.635 -2.363 1.00 0.00 C ATOM 841 CD1 ILE A 57 -5.814 -5.814 -3.926 1.00 0.00 C ATOM 0 H ILE A 57 -5.475 -6.399 -1.802 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.564 -3.967 -0.497 1.00 0.00 H new ATOM 0 HB ILE A 57 -3.529 -3.594 -2.626 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.432 -3.721 -4.086 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.150 -4.737 -4.714 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -2.466 -5.704 -3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.536 -5.437 -1.469 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -3.665 -6.575 -2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.320 -5.855 -4.891 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.252 -6.735 -3.771 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.554 -5.703 -3.133 1.00 0.00 H new ATOM 853 N ARG A 58 -5.863 -2.172 -2.103 1.00 0.00 N ATOM 854 CA ARG A 58 -6.944 -1.178 -2.391 1.00 0.00 C ATOM 855 C ARG A 58 -6.734 -0.498 -3.742 1.00 0.00 C ATOM 856 O ARG A 58 -5.721 0.143 -3.965 1.00 0.00 O ATOM 857 CB ARG A 58 -6.946 -0.205 -1.202 1.00 0.00 C ATOM 858 CG ARG A 58 -6.032 0.958 -1.281 1.00 0.00 C ATOM 859 CD ARG A 58 -6.627 2.094 -2.151 1.00 0.00 C ATOM 860 NE ARG A 58 -6.848 3.262 -1.222 1.00 0.00 N ATOM 861 CZ ARG A 58 -7.276 4.435 -1.613 1.00 0.00 C ATOM 862 NH1 ARG A 58 -7.703 4.573 -2.837 1.00 0.00 N ATOM 863 NH2 ARG A 58 -7.252 5.418 -0.754 1.00 0.00 N ATOM 0 H ARG A 58 -4.905 -1.871 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.922 -1.650 -2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.961 0.171 -1.074 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.699 -0.769 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -5.833 1.334 -0.277 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.076 0.642 -1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.947 2.363 -2.959 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.563 1.781 -2.613 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.652 3.129 -0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.700 3.774 -3.471 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.041 5.480 -3.160 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.906 5.260 0.192 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.579 6.344 -1.029 1.00 0.00 H new ATOM 877 N VAL A 59 -7.706 -0.665 -4.615 1.00 0.00 N ATOM 878 CA VAL A 59 -7.628 -0.053 -5.987 1.00 0.00 C ATOM 879 C VAL A 59 -8.971 0.348 -6.705 1.00 0.00 C ATOM 880 O VAL A 59 -9.217 -0.116 -7.800 1.00 0.00 O ATOM 881 CB VAL A 59 -6.852 -1.064 -6.874 1.00 0.00 C ATOM 882 CG1 VAL A 59 -5.387 -1.144 -6.506 1.00 0.00 C ATOM 883 CG2 VAL A 59 -7.553 -2.392 -6.688 1.00 0.00 C ATOM 0 H VAL A 59 -8.554 -1.202 -4.435 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.141 0.912 -5.849 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.858 -0.753 -7.919 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.888 -1.864 -7.154 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.927 -0.164 -6.630 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.289 -1.462 -5.468 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -7.055 -3.153 -7.288 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -7.518 -2.678 -5.637 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -8.592 -2.302 -7.005 1.00 0.00 H new ATOM 893 N PRO A 60 -9.821 1.163 -6.136 1.00 0.00 N ATOM 894 CA PRO A 60 -11.086 1.527 -6.811 1.00 0.00 C ATOM 895 C PRO A 60 -10.973 2.903 -7.458 1.00 0.00 C ATOM 896 O PRO A 60 -10.914 3.081 -8.658 1.00 0.00 O ATOM 897 CB PRO A 60 -12.095 1.429 -5.665 1.00 0.00 C ATOM 898 CG PRO A 60 -11.235 1.789 -4.377 1.00 0.00 C ATOM 899 CD PRO A 60 -9.720 1.785 -4.807 1.00 0.00 C ATOM 0 HA PRO A 60 -11.375 0.892 -7.648 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -12.924 2.124 -5.800 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.525 0.430 -5.594 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -11.520 2.765 -3.985 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -11.411 1.063 -3.583 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -9.299 2.789 -4.850 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -9.097 1.207 -4.125 1.00 0.00 H new ATOM 907 N GLY A 61 -10.948 3.846 -6.572 1.00 0.00 N ATOM 908 CA GLY A 61 -10.839 5.273 -6.937 1.00 0.00 C ATOM 909 C GLY A 61 -10.652 5.932 -5.605 1.00 0.00 C ATOM 910 O GLY A 61 -9.623 6.463 -5.252 1.00 0.00 O ATOM 0 H GLY A 61 -11.001 3.677 -5.567 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -9.997 5.459 -7.604 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -11.734 5.632 -7.446 1.00 0.00 H new ATOM 914 N LYS A 62 -11.700 5.845 -4.864 1.00 0.00 N ATOM 915 CA LYS A 62 -11.707 6.441 -3.504 1.00 0.00 C ATOM 916 C LYS A 62 -11.829 5.295 -2.518 1.00 0.00 C ATOM 917 O LYS A 62 -12.435 4.288 -2.823 1.00 0.00 O ATOM 918 CB LYS A 62 -12.898 7.397 -3.448 1.00 0.00 C ATOM 919 CG LYS A 62 -12.806 8.275 -4.738 1.00 0.00 C ATOM 920 CD LYS A 62 -13.671 9.526 -4.672 1.00 0.00 C ATOM 921 CE LYS A 62 -13.118 10.490 -3.586 1.00 0.00 C ATOM 922 NZ LYS A 62 -13.186 11.888 -4.085 1.00 0.00 N ATOM 0 H LYS A 62 -12.567 5.383 -5.138 1.00 0.00 H new ATOM 0 HA LYS A 62 -10.804 7.002 -3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -13.839 6.847 -3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -12.860 8.016 -2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -11.768 8.566 -4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -13.106 7.678 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -13.682 10.024 -5.642 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -14.701 9.255 -4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -13.697 10.392 -2.668 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -12.088 10.229 -3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -12.816 12.534 -3.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -12.615 11.976 -4.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -14.174 12.134 -4.296 1.00 0.00 H new ATOM 936 N CYS A 63 -11.266 5.458 -1.357 1.00 0.00 N ATOM 937 CA CYS A 63 -11.358 4.366 -0.344 1.00 0.00 C ATOM 938 C CYS A 63 -12.728 4.551 0.331 1.00 0.00 C ATOM 939 O CYS A 63 -13.402 5.535 0.097 1.00 0.00 O ATOM 940 CB CYS A 63 -10.231 4.529 0.657 1.00 0.00 C ATOM 941 SG CYS A 63 -10.543 3.673 2.222 1.00 0.00 S ATOM 0 H CYS A 63 -10.751 6.288 -1.064 1.00 0.00 H new ATOM 0 HA CYS A 63 -11.269 3.371 -0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -9.307 4.150 0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -10.078 5.590 0.854 1.00 0.00 H new ATOM 946 N HIS A 64 -13.122 3.610 1.143 1.00 0.00 N ATOM 947 CA HIS A 64 -14.445 3.703 1.845 1.00 0.00 C ATOM 948 C HIS A 64 -14.433 2.798 3.096 1.00 0.00 C ATOM 949 O HIS A 64 -13.351 2.641 3.624 1.00 0.00 O ATOM 950 CB HIS A 64 -15.547 3.268 0.879 1.00 0.00 C ATOM 951 CG HIS A 64 -15.168 1.865 0.420 1.00 0.00 C ATOM 952 ND1 HIS A 64 -15.002 0.852 1.216 1.00 0.00 N ATOM 953 CD2 HIS A 64 -14.932 1.399 -0.851 1.00 0.00 C ATOM 954 CE1 HIS A 64 -14.680 -0.209 0.547 1.00 0.00 C ATOM 955 NE2 HIS A 64 -14.641 0.131 -0.714 1.00 0.00 N ATOM 956 OXT HIS A 64 -15.491 2.303 3.455 1.00 0.00 O ATOM 0 H HIS A 64 -12.583 2.771 1.356 1.00 0.00 H new ATOM 0 HA HIS A 64 -14.630 4.729 2.163 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -16.520 3.269 1.370 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -15.617 3.951 0.032 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -15.110 0.887 2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -14.977 1.962 -1.771 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -14.481 -1.189 0.954 1.00 0.00 H new