USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 474 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 20 THR OG1 : rot 40:sc= 0.132 USER MOD Set 1.2: A 23 GLN :FLIP amide:sc= -1.6 F(o=-5.6,f=-4.2) USER MOD Set 1.3: A 35 TYR OH : rot 111:sc= -2.76 USER MOD Single : A 8 GLN : amide:sc= -1.11 K(o=-1.1,f=-1.9) USER MOD Single : A 9 LYS NZ :NH3+ -119:sc= 0 (180deg=-1.3!) USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= 1.96 (180deg=0.992) USER MOD Single : A 18 TYR OH : rot 180:sc= -1.34 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -52:sc= 1.17 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.234 X(o=0.23,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -145:sc= -0.218 (180deg=-1.3!) USER MOD Single : A 48 GLN : amide:sc= -1.04 X(o=-1,f=-1.1) USER MOD Single : A 49 MET CE :methyl 135:sc= -6.75! (180deg=-10.1!) USER MOD Single : A 50 TYR OH : rot 30:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.0859 X(o=-0.086,f=-0.45) USER MOD Single : A 57 THR OG1 : rot -35:sc= 1.1 USER MOD Single : A 60 ASN : amide:sc= -3.36 K(o=-3.4,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -12.809 -6.134 3.386 1.00 0.00 N ATOM 54 CA LEU A 4 -11.635 -6.929 3.734 1.00 0.00 C ATOM 55 C LEU A 4 -11.811 -7.591 5.096 1.00 0.00 C ATOM 56 O LEU A 4 -12.030 -8.800 5.188 1.00 0.00 O ATOM 57 CB LEU A 4 -10.373 -6.059 3.734 1.00 0.00 C ATOM 58 CG LEU A 4 -10.586 -4.591 4.124 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.641 -4.189 5.247 1.00 0.00 C ATOM 60 CD2 LEU A 4 -10.392 -3.685 2.916 1.00 0.00 C ATOM 0 HA LEU A 4 -11.524 -7.709 2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.649 -6.498 4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.929 -6.092 2.739 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.610 -4.478 4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.809 -3.144 5.508 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.826 -4.815 6.120 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.610 -4.320 4.919 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.547 -2.647 3.211 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.380 -3.805 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.110 -3.953 2.141 1.00 0.00 H new ATOM 72 N ASP A 5 -11.714 -6.792 6.154 1.00 0.00 N ATOM 73 CA ASP A 5 -11.861 -7.294 7.516 1.00 0.00 C ATOM 74 C ASP A 5 -11.599 -6.182 8.529 1.00 0.00 C ATOM 75 O ASP A 5 -11.058 -5.132 8.182 1.00 0.00 O ATOM 76 CB ASP A 5 -10.903 -8.463 7.764 1.00 0.00 C ATOM 77 CG ASP A 5 -11.603 -9.806 7.702 1.00 0.00 C ATOM 78 OD1 ASP A 5 -12.663 -9.954 8.345 1.00 0.00 O ATOM 79 OD2 ASP A 5 -11.091 -10.711 7.010 1.00 0.00 O ATOM 0 H ASP A 5 -11.533 -5.790 6.094 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.885 -7.647 7.639 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.104 -8.438 7.023 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.435 -8.345 8.741 1.00 0.00 H new ATOM 84 N PRO A 6 -11.980 -6.396 9.799 1.00 0.00 N ATOM 85 CA PRO A 6 -11.782 -5.407 10.859 1.00 0.00 C ATOM 86 C PRO A 6 -10.338 -5.357 11.349 1.00 0.00 C ATOM 87 O PRO A 6 -10.069 -5.523 12.539 1.00 0.00 O ATOM 88 CB PRO A 6 -12.708 -5.900 11.969 1.00 0.00 C ATOM 89 CG PRO A 6 -12.758 -7.378 11.783 1.00 0.00 C ATOM 90 CD PRO A 6 -12.634 -7.621 10.301 1.00 0.00 C ATOM 0 HA PRO A 6 -11.997 -4.394 10.520 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.323 -5.637 12.954 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.700 -5.455 11.885 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.949 -7.866 12.326 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.692 -7.787 12.167 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.038 -8.509 10.089 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.609 -7.773 9.837 1.00 0.00 H new ATOM 98 N VAL A 7 -9.412 -5.122 10.424 1.00 0.00 N ATOM 99 CA VAL A 7 -7.996 -5.045 10.762 1.00 0.00 C ATOM 100 C VAL A 7 -7.151 -4.771 9.522 1.00 0.00 C ATOM 101 O VAL A 7 -6.264 -3.918 9.542 1.00 0.00 O ATOM 102 CB VAL A 7 -7.503 -6.344 11.435 1.00 0.00 C ATOM 103 CG1 VAL A 7 -7.676 -7.532 10.501 1.00 0.00 C ATOM 104 CG2 VAL A 7 -6.051 -6.204 11.868 1.00 0.00 C ATOM 0 H VAL A 7 -9.618 -4.982 9.435 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.883 -4.220 11.465 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.108 -6.521 12.324 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.323 -8.437 10.995 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.730 -7.645 10.247 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.100 -7.366 9.591 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.721 -7.129 12.340 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.429 -6.000 10.996 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.961 -5.382 12.578 1.00 0.00 H new ATOM 114 N GLN A 8 -7.433 -5.495 8.446 1.00 0.00 N ATOM 115 CA GLN A 8 -6.698 -5.324 7.199 1.00 0.00 C ATOM 116 C GLN A 8 -6.791 -3.880 6.706 1.00 0.00 C ATOM 117 O GLN A 8 -5.944 -3.424 5.937 1.00 0.00 O ATOM 118 CB GLN A 8 -7.233 -6.283 6.132 1.00 0.00 C ATOM 119 CG GLN A 8 -6.577 -6.113 4.771 1.00 0.00 C ATOM 120 CD GLN A 8 -7.193 -7.005 3.712 1.00 0.00 C ATOM 121 OE1 GLN A 8 -7.585 -6.539 2.642 1.00 0.00 O ATOM 122 NE2 GLN A 8 -7.283 -8.297 4.005 1.00 0.00 N ATOM 0 H GLN A 8 -8.164 -6.205 8.412 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.649 -5.554 7.387 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.085 -7.308 6.471 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.308 -6.134 6.028 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.662 -5.072 4.458 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.513 -6.335 4.854 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.945 -8.641 4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.690 -8.946 3.331 1.00 0.00 H new ATOM 131 N LYS A 9 -7.821 -3.167 7.152 1.00 0.00 N ATOM 132 CA LYS A 9 -8.016 -1.778 6.754 1.00 0.00 C ATOM 133 C LYS A 9 -6.908 -0.890 7.314 1.00 0.00 C ATOM 134 O LYS A 9 -6.491 0.076 6.675 1.00 0.00 O ATOM 135 CB LYS A 9 -9.389 -1.272 7.217 1.00 0.00 C ATOM 136 CG LYS A 9 -9.495 -1.032 8.717 1.00 0.00 C ATOM 137 CD LYS A 9 -9.703 -2.331 9.479 1.00 0.00 C ATOM 138 CE LYS A 9 -10.295 -2.079 10.856 1.00 0.00 C ATOM 139 NZ LYS A 9 -9.240 -1.865 11.885 1.00 0.00 N ATOM 0 H LYS A 9 -8.532 -3.528 7.788 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.976 -1.730 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.615 -0.342 6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.148 -1.996 6.922 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.588 -0.542 9.073 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.324 -0.354 8.920 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.365 -2.985 8.911 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.751 -2.851 9.581 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.946 -1.206 10.817 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.916 -2.927 11.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.315 -2.600 12.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.303 -1.917 11.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.365 -0.929 12.320 1.00 0.00 H new ATOM 153 N LEU A 10 -6.437 -1.223 8.512 1.00 0.00 N ATOM 154 CA LEU A 10 -5.379 -0.454 9.156 1.00 0.00 C ATOM 155 C LEU A 10 -4.063 -0.599 8.397 1.00 0.00 C ATOM 156 O LEU A 10 -3.290 0.353 8.287 1.00 0.00 O ATOM 157 CB LEU A 10 -5.204 -0.903 10.612 1.00 0.00 C ATOM 158 CG LEU A 10 -4.312 -2.131 10.821 1.00 0.00 C ATOM 159 CD1 LEU A 10 -2.852 -1.717 10.934 1.00 0.00 C ATOM 160 CD2 LEU A 10 -4.748 -2.901 12.059 1.00 0.00 C ATOM 0 H LEU A 10 -6.771 -2.019 9.055 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.667 0.597 9.144 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.788 -0.072 11.183 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.188 -1.115 11.029 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.416 -2.785 9.955 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.233 -2.602 11.082 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.546 -1.209 10.019 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.730 -1.043 11.782 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.104 -3.770 12.193 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.673 -2.256 12.934 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.780 -3.230 11.938 1.00 0.00 H new ATOM 172 N PHE A 11 -3.814 -1.797 7.878 1.00 0.00 N ATOM 173 CA PHE A 11 -2.591 -2.068 7.133 1.00 0.00 C ATOM 174 C PHE A 11 -2.570 -1.280 5.826 1.00 0.00 C ATOM 175 O PHE A 11 -1.554 -0.689 5.466 1.00 0.00 O ATOM 176 CB PHE A 11 -2.456 -3.580 6.874 1.00 0.00 C ATOM 177 CG PHE A 11 -2.188 -3.953 5.440 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.915 -3.839 4.905 1.00 0.00 C ATOM 179 CD2 PHE A 11 -3.210 -4.418 4.629 1.00 0.00 C ATOM 180 CE1 PHE A 11 -0.667 -4.179 3.590 1.00 0.00 C ATOM 181 CE2 PHE A 11 -2.969 -4.760 3.313 1.00 0.00 C ATOM 182 CZ PHE A 11 -1.695 -4.641 2.793 1.00 0.00 C ATOM 0 H PHE A 11 -4.443 -2.595 7.960 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.737 -1.744 7.727 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.648 -3.970 7.493 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.372 -4.073 7.198 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.107 -3.480 5.524 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.208 -4.514 5.031 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.330 -4.084 3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.775 -5.120 2.691 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.503 -4.909 1.764 1.00 0.00 H new ATOM 192 N VAL A 12 -3.697 -1.271 5.124 1.00 0.00 N ATOM 193 CA VAL A 12 -3.796 -0.550 3.864 1.00 0.00 C ATOM 194 C VAL A 12 -3.839 0.957 4.094 1.00 0.00 C ATOM 195 O VAL A 12 -3.544 1.740 3.190 1.00 0.00 O ATOM 196 CB VAL A 12 -5.046 -0.974 3.066 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.047 -0.329 1.689 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.117 -2.489 2.954 1.00 0.00 C ATOM 0 H VAL A 12 -4.551 -1.753 5.405 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.906 -0.802 3.287 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.931 -0.630 3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.937 -0.641 1.142 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.048 0.756 1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.157 -0.639 1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.005 -2.771 2.388 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.228 -2.858 2.442 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.169 -2.926 3.951 1.00 0.00 H new ATOM 208 N ASP A 13 -4.205 1.363 5.307 1.00 0.00 N ATOM 209 CA ASP A 13 -4.279 2.779 5.643 1.00 0.00 C ATOM 210 C ASP A 13 -3.033 3.241 6.390 1.00 0.00 C ATOM 211 O ASP A 13 -2.930 4.406 6.775 1.00 0.00 O ATOM 212 CB ASP A 13 -5.530 3.068 6.474 1.00 0.00 C ATOM 213 CG ASP A 13 -6.768 3.237 5.615 1.00 0.00 C ATOM 214 OD1 ASP A 13 -6.957 4.338 5.057 1.00 0.00 O ATOM 215 OD2 ASP A 13 -7.549 2.269 5.502 1.00 0.00 O ATOM 0 H ASP A 13 -4.454 0.733 6.070 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.337 3.337 4.709 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.690 2.254 7.181 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.372 3.973 7.061 1.00 0.00 H new ATOM 220 N LYS A 14 -2.072 2.339 6.565 1.00 0.00 N ATOM 221 CA LYS A 14 -0.827 2.679 7.228 1.00 0.00 C ATOM 222 C LYS A 14 0.296 2.563 6.224 1.00 0.00 C ATOM 223 O LYS A 14 1.288 3.289 6.287 1.00 0.00 O ATOM 224 CB LYS A 14 -0.578 1.775 8.441 1.00 0.00 C ATOM 225 CG LYS A 14 -0.053 0.393 8.085 1.00 0.00 C ATOM 226 CD LYS A 14 0.206 -0.443 9.327 1.00 0.00 C ATOM 227 CE LYS A 14 1.236 0.211 10.234 1.00 0.00 C ATOM 228 NZ LYS A 14 2.141 -0.792 10.861 1.00 0.00 N ATOM 0 H LYS A 14 -2.136 1.369 6.256 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.881 3.701 7.603 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.135 2.263 9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.509 1.667 8.998 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.774 -0.117 7.446 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.869 0.490 7.512 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.726 -0.582 9.874 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.554 -1.433 9.034 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.827 0.923 9.658 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.726 0.777 11.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.456 -0.443 11.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.632 -1.690 10.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.968 -0.944 10.249 1.00 0.00 H new ATOM 242 N ILE A 15 0.107 1.666 5.267 1.00 0.00 N ATOM 243 CA ILE A 15 1.074 1.484 4.221 1.00 0.00 C ATOM 244 C ILE A 15 0.962 2.637 3.226 1.00 0.00 C ATOM 245 O ILE A 15 1.868 2.898 2.441 1.00 0.00 O ATOM 246 CB ILE A 15 0.877 0.144 3.501 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.466 0.125 2.781 1.00 0.00 C ATOM 248 CG2 ILE A 15 0.976 -1.006 4.493 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.706 -1.160 2.038 1.00 0.00 C ATOM 0 H ILE A 15 -0.710 1.059 5.203 1.00 0.00 H new ATOM 0 HA ILE A 15 2.068 1.475 4.667 1.00 0.00 H new ATOM 0 HB ILE A 15 1.665 0.023 2.758 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.265 0.275 3.507 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.510 0.959 2.081 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.834 -1.951 3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.959 -0.996 4.965 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.206 -0.895 5.256 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.677 -1.119 1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.076 -1.300 1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.691 -1.994 2.739 1.00 0.00 H new ATOM 261 N ARG A 16 -0.145 3.362 3.282 1.00 0.00 N ATOM 262 CA ARG A 16 -0.305 4.500 2.408 1.00 0.00 C ATOM 263 C ARG A 16 0.282 5.732 3.079 1.00 0.00 C ATOM 264 O ARG A 16 0.169 6.845 2.567 1.00 0.00 O ATOM 265 CB ARG A 16 -1.777 4.724 2.057 1.00 0.00 C ATOM 266 CG ARG A 16 -1.999 5.168 0.620 1.00 0.00 C ATOM 267 CD ARG A 16 -3.452 5.002 0.205 1.00 0.00 C ATOM 268 NE ARG A 16 -4.209 6.243 0.357 1.00 0.00 N ATOM 269 CZ ARG A 16 -4.045 7.312 -0.420 1.00 0.00 C ATOM 270 NH1 ARG A 16 -3.154 7.295 -1.403 1.00 0.00 N ATOM 271 NH2 ARG A 16 -4.775 8.399 -0.214 1.00 0.00 N ATOM 0 H ARG A 16 -0.927 3.184 3.911 1.00 0.00 H new ATOM 0 HA ARG A 16 0.226 4.308 1.476 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.328 3.800 2.232 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.192 5.475 2.729 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.705 6.212 0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.361 4.586 -0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.497 4.674 -0.834 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.914 4.219 0.807 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.904 6.293 1.102 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.591 6.460 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.032 8.116 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.462 8.417 0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.650 9.218 -0.809 1.00 0.00 H new ATOM 285 N GLU A 17 0.915 5.519 4.240 1.00 0.00 N ATOM 286 CA GLU A 17 1.529 6.605 4.985 1.00 0.00 C ATOM 287 C GLU A 17 3.050 6.466 5.012 1.00 0.00 C ATOM 288 O GLU A 17 3.769 7.453 5.167 1.00 0.00 O ATOM 289 CB GLU A 17 0.991 6.638 6.411 1.00 0.00 C ATOM 290 CG GLU A 17 -0.486 6.298 6.516 1.00 0.00 C ATOM 291 CD GLU A 17 -1.379 7.409 5.999 1.00 0.00 C ATOM 292 OE1 GLU A 17 -1.427 8.480 6.642 1.00 0.00 O ATOM 293 OE2 GLU A 17 -2.030 7.210 4.952 1.00 0.00 O ATOM 0 H GLU A 17 1.011 4.602 4.676 1.00 0.00 H new ATOM 0 HA GLU A 17 1.277 7.538 4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.560 5.936 7.021 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.157 7.631 6.829 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.686 5.385 5.954 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.734 6.092 7.557 1.00 0.00 H new ATOM 300 N TYR A 18 3.533 5.243 4.852 1.00 0.00 N ATOM 301 CA TYR A 18 4.966 4.986 4.846 1.00 0.00 C ATOM 302 C TYR A 18 5.500 4.954 3.412 1.00 0.00 C ATOM 303 O TYR A 18 6.669 5.254 3.172 1.00 0.00 O ATOM 304 CB TYR A 18 5.278 3.657 5.551 1.00 0.00 C ATOM 305 CG TYR A 18 5.117 2.479 4.633 1.00 0.00 C ATOM 306 CD1 TYR A 18 3.952 2.340 3.923 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.118 1.538 4.446 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.760 1.315 3.055 1.00 0.00 C ATOM 309 CE2 TYR A 18 5.941 0.489 3.562 1.00 0.00 C ATOM 310 CZ TYR A 18 4.754 0.380 2.864 1.00 0.00 C ATOM 311 OH TYR A 18 4.564 -0.659 1.982 1.00 0.00 O ATOM 0 H TYR A 18 2.954 4.413 4.725 1.00 0.00 H new ATOM 0 HA TYR A 18 5.459 5.794 5.386 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.298 3.681 5.934 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.618 3.539 6.410 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.165 3.067 4.059 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.044 1.625 4.995 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.829 1.232 2.514 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.725 -0.240 3.419 1.00 0.00 H new ATOM 0 HH TYR A 18 5.363 -1.226 1.967 1.00 0.00 H new ATOM 321 N ARG A 19 4.637 4.599 2.455 1.00 0.00 N ATOM 322 CA ARG A 19 5.045 4.551 1.055 1.00 0.00 C ATOM 323 C ARG A 19 4.865 5.924 0.429 1.00 0.00 C ATOM 324 O ARG A 19 5.504 6.263 -0.567 1.00 0.00 O ATOM 325 CB ARG A 19 4.231 3.506 0.290 1.00 0.00 C ATOM 326 CG ARG A 19 5.019 2.249 -0.046 1.00 0.00 C ATOM 327 CD ARG A 19 5.252 2.116 -1.543 1.00 0.00 C ATOM 328 NE ARG A 19 6.589 1.609 -1.846 1.00 0.00 N ATOM 329 CZ ARG A 19 7.125 1.616 -3.064 1.00 0.00 C ATOM 330 NH1 ARG A 19 6.444 2.101 -4.094 1.00 0.00 N ATOM 331 NH2 ARG A 19 8.348 1.136 -3.253 1.00 0.00 N ATOM 0 H ARG A 19 3.664 4.344 2.625 1.00 0.00 H new ATOM 0 HA ARG A 19 6.095 4.265 1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.359 3.231 0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.861 3.951 -0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.978 2.271 0.471 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.481 1.374 0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.505 1.446 -1.968 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.116 3.087 -2.019 1.00 0.00 H new ATOM 0 HE ARG A 19 7.143 1.228 -1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.504 2.471 -3.955 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.861 2.104 -5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.877 0.762 -2.465 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.759 1.141 -4.186 1.00 0.00 H new ATOM 345 N THR A 20 3.992 6.708 1.042 1.00 0.00 N ATOM 346 CA THR A 20 3.705 8.057 0.590 1.00 0.00 C ATOM 347 C THR A 20 4.892 8.974 0.859 1.00 0.00 C ATOM 348 O THR A 20 5.204 9.848 0.054 1.00 0.00 O ATOM 349 CB THR A 20 2.475 8.575 1.324 1.00 0.00 C ATOM 350 OG1 THR A 20 2.390 9.988 1.259 1.00 0.00 O ATOM 351 CG2 THR A 20 2.476 8.173 2.770 1.00 0.00 C ATOM 0 H THR A 20 3.463 6.425 1.867 1.00 0.00 H new ATOM 0 HA THR A 20 3.518 8.043 -0.484 1.00 0.00 H new ATOM 0 HB THR A 20 1.616 8.128 0.824 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.647 10.290 0.363 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.582 8.563 3.257 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.486 7.086 2.845 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.361 8.578 3.260 1.00 0.00 H new ATOM 359 N LYS A 21 5.551 8.773 1.999 1.00 0.00 N ATOM 360 CA LYS A 21 6.700 9.596 2.355 1.00 0.00 C ATOM 361 C LYS A 21 7.897 9.287 1.455 1.00 0.00 C ATOM 362 O LYS A 21 8.891 10.017 1.456 1.00 0.00 O ATOM 363 CB LYS A 21 7.056 9.405 3.840 1.00 0.00 C ATOM 364 CG LYS A 21 8.092 8.319 4.120 1.00 0.00 C ATOM 365 CD LYS A 21 7.619 7.343 5.189 1.00 0.00 C ATOM 366 CE LYS A 21 7.059 8.056 6.414 1.00 0.00 C ATOM 367 NZ LYS A 21 7.740 7.625 7.665 1.00 0.00 N ATOM 0 H LYS A 21 5.311 8.056 2.683 1.00 0.00 H new ATOM 0 HA LYS A 21 6.435 10.642 2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.428 10.351 4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.145 9.167 4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.304 7.774 3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.026 8.782 4.439 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.853 6.690 4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.451 6.706 5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.173 9.133 6.291 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.991 7.855 6.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.331 8.132 8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.610 6.601 7.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.755 7.840 7.599 1.00 0.00 H new ATOM 381 N ARG A 22 7.797 8.205 0.686 1.00 0.00 N ATOM 382 CA ARG A 22 8.868 7.806 -0.217 1.00 0.00 C ATOM 383 C ARG A 22 8.758 8.527 -1.560 1.00 0.00 C ATOM 384 O ARG A 22 9.725 8.583 -2.319 1.00 0.00 O ATOM 385 CB ARG A 22 8.839 6.292 -0.436 1.00 0.00 C ATOM 386 CG ARG A 22 9.557 5.507 0.649 1.00 0.00 C ATOM 387 CD ARG A 22 9.159 4.041 0.631 1.00 0.00 C ATOM 388 NE ARG A 22 9.284 3.423 1.950 1.00 0.00 N ATOM 389 CZ ARG A 22 9.124 2.121 2.177 1.00 0.00 C ATOM 390 NH1 ARG A 22 8.834 1.298 1.178 1.00 0.00 N ATOM 391 NH2 ARG A 22 9.255 1.643 3.406 1.00 0.00 N ATOM 0 H ARG A 22 6.983 7.590 0.672 1.00 0.00 H new ATOM 0 HA ARG A 22 9.815 8.086 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.802 5.960 -0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.294 6.064 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.635 5.594 0.510 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.325 5.936 1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.130 3.949 0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.785 3.504 -0.082 1.00 0.00 H new ATOM 0 HE ARG A 22 9.507 4.025 2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.733 1.662 0.231 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.712 0.301 1.357 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.478 2.272 4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.133 0.646 3.581 1.00 0.00 H new ATOM 405 N GLN A 23 7.578 9.073 -1.855 1.00 0.00 N ATOM 406 CA GLN A 23 7.363 9.783 -3.114 1.00 0.00 C ATOM 407 C GLN A 23 8.367 10.922 -3.284 1.00 0.00 C ATOM 408 O GLN A 23 8.964 11.078 -4.350 1.00 0.00 O ATOM 409 CB GLN A 23 5.933 10.325 -3.185 1.00 0.00 C ATOM 410 CG GLN A 23 5.661 11.479 -2.230 1.00 0.00 C ATOM 411 CD GLN A 23 4.180 11.702 -1.995 1.00 0.00 C ATOM 412 OE1 GLN A 23 3.470 10.636 -1.648 1.00 0.00 O flip ATOM 413 NE2 GLN A 23 3.680 12.820 -2.123 1.00 0.00 N flip ATOM 0 H GLN A 23 6.762 9.037 -1.244 1.00 0.00 H new ATOM 0 HA GLN A 23 7.513 9.074 -3.928 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.730 10.654 -4.204 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.237 9.515 -2.968 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.151 11.281 -1.277 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.103 12.391 -2.632 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.264 13.612 -2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.682 12.954 -1.960 1.00 0.00 H new ATOM 422 N THR A 24 8.546 11.713 -2.228 1.00 0.00 N ATOM 423 CA THR A 24 9.478 12.842 -2.246 1.00 0.00 C ATOM 424 C THR A 24 9.377 13.641 -3.546 1.00 0.00 C ATOM 425 O THR A 24 10.356 14.235 -3.997 1.00 0.00 O ATOM 426 CB THR A 24 10.912 12.349 -2.051 1.00 0.00 C ATOM 427 OG1 THR A 24 11.828 13.427 -2.126 1.00 0.00 O ATOM 428 CG2 THR A 24 11.335 11.316 -3.072 1.00 0.00 C ATOM 0 H THR A 24 8.055 11.593 -1.342 1.00 0.00 H new ATOM 0 HA THR A 24 9.205 13.503 -1.424 1.00 0.00 H new ATOM 0 HB THR A 24 10.926 11.887 -1.064 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.670 13.933 -2.950 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.362 11.010 -2.875 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.679 10.448 -3.005 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.269 11.745 -4.072 1.00 0.00 H new ATOM 436 N SER A 25 8.187 13.654 -4.140 1.00 0.00 N ATOM 437 CA SER A 25 7.957 14.383 -5.385 1.00 0.00 C ATOM 438 C SER A 25 8.994 14.014 -6.442 1.00 0.00 C ATOM 439 O SER A 25 10.101 14.554 -6.455 1.00 0.00 O ATOM 440 CB SER A 25 7.989 15.890 -5.129 1.00 0.00 C ATOM 441 OG SER A 25 6.714 16.369 -4.735 1.00 0.00 O ATOM 0 H SER A 25 7.366 13.168 -3.779 1.00 0.00 H new ATOM 0 HA SER A 25 6.973 14.102 -5.760 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.721 16.114 -4.353 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.312 16.408 -6.032 1.00 0.00 H new ATOM 0 HG SER A 25 6.762 17.335 -4.576 1.00 0.00 H new ATOM 447 N GLY A 26 8.628 13.094 -7.329 1.00 0.00 N ATOM 448 CA GLY A 26 9.538 12.673 -8.379 1.00 0.00 C ATOM 449 C GLY A 26 10.623 11.744 -7.873 1.00 0.00 C ATOM 450 O GLY A 26 11.576 12.183 -7.229 1.00 0.00 O ATOM 0 H GLY A 26 7.718 12.633 -7.340 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.973 12.171 -9.165 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.999 13.552 -8.829 1.00 0.00 H new ATOM 454 N GLY A 27 10.480 10.456 -8.166 1.00 0.00 N ATOM 455 CA GLY A 27 11.463 9.481 -7.732 1.00 0.00 C ATOM 456 C GLY A 27 11.490 8.251 -8.622 1.00 0.00 C ATOM 457 O GLY A 27 12.064 8.284 -9.710 1.00 0.00 O ATOM 0 H GLY A 27 9.700 10.069 -8.697 1.00 0.00 H new ATOM 0 HA2 GLY A 27 12.450 9.943 -7.725 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.245 9.180 -6.707 1.00 0.00 H new ATOM 461 N PRO A 28 10.873 7.138 -8.184 1.00 0.00 N ATOM 462 CA PRO A 28 10.838 5.898 -8.964 1.00 0.00 C ATOM 463 C PRO A 28 9.861 5.977 -10.132 1.00 0.00 C ATOM 464 O PRO A 28 10.165 5.539 -11.241 1.00 0.00 O ATOM 465 CB PRO A 28 10.370 4.860 -7.946 1.00 0.00 C ATOM 466 CG PRO A 28 9.540 5.632 -6.980 1.00 0.00 C ATOM 467 CD PRO A 28 10.160 7.002 -6.899 1.00 0.00 C ATOM 0 HA PRO A 28 11.803 5.670 -9.416 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.791 4.069 -8.423 1.00 0.00 H new ATOM 0 HB3 PRO A 28 11.215 4.382 -7.450 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.505 5.692 -7.316 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.530 5.150 -6.002 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.404 7.777 -6.776 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.841 7.084 -6.052 1.00 0.00 H new ATOM 475 N VAL A 29 8.686 6.539 -9.872 1.00 0.00 N ATOM 476 CA VAL A 29 7.658 6.679 -10.896 1.00 0.00 C ATOM 477 C VAL A 29 7.615 8.103 -11.434 1.00 0.00 C ATOM 478 O VAL A 29 8.125 9.027 -10.801 1.00 0.00 O ATOM 479 CB VAL A 29 6.266 6.302 -10.345 1.00 0.00 C ATOM 480 CG1 VAL A 29 5.857 7.243 -9.221 1.00 0.00 C ATOM 481 CG2 VAL A 29 5.226 6.308 -11.456 1.00 0.00 C ATOM 0 H VAL A 29 8.421 6.906 -8.958 1.00 0.00 H new ATOM 0 HA VAL A 29 7.916 5.997 -11.706 1.00 0.00 H new ATOM 0 HB VAL A 29 6.325 5.292 -9.939 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.873 6.958 -8.848 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.584 7.180 -8.411 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.821 8.265 -9.597 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.253 6.040 -11.045 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.171 7.303 -11.898 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.508 5.586 -12.222 1.00 0.00 H new ATOM 491 N ASP A 30 6.996 8.278 -12.604 1.00 0.00 N ATOM 492 CA ASP A 30 6.876 9.598 -13.218 1.00 0.00 C ATOM 493 C ASP A 30 6.489 10.636 -12.170 1.00 0.00 C ATOM 494 O ASP A 30 6.876 11.802 -12.258 1.00 0.00 O ATOM 495 CB ASP A 30 5.837 9.574 -14.340 1.00 0.00 C ATOM 496 CG ASP A 30 6.164 8.550 -15.409 1.00 0.00 C ATOM 497 OD1 ASP A 30 7.324 8.524 -15.870 1.00 0.00 O ATOM 498 OD2 ASP A 30 5.260 7.775 -15.787 1.00 0.00 O ATOM 0 H ASP A 30 6.572 7.523 -13.142 1.00 0.00 H new ATOM 0 HA ASP A 30 7.843 9.869 -13.643 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.856 9.354 -13.918 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.774 10.563 -14.795 1.00 0.00 H new ATOM 503 N ALA A 31 5.739 10.191 -11.168 1.00 0.00 N ATOM 504 CA ALA A 31 5.312 11.060 -10.084 1.00 0.00 C ATOM 505 C ALA A 31 4.443 12.202 -10.594 1.00 0.00 C ATOM 506 O ALA A 31 4.557 13.337 -10.132 1.00 0.00 O ATOM 507 CB ALA A 31 6.528 11.593 -9.345 1.00 0.00 C ATOM 0 H ALA A 31 5.414 9.228 -11.086 1.00 0.00 H new ATOM 0 HA ALA A 31 4.704 10.476 -9.393 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.204 12.244 -8.533 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.099 10.760 -8.936 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.154 12.158 -10.035 1.00 0.00 H new ATOM 513 N GLY A 32 3.568 11.892 -11.546 1.00 0.00 N ATOM 514 CA GLY A 32 2.684 12.902 -12.095 1.00 0.00 C ATOM 515 C GLY A 32 1.791 13.515 -11.034 1.00 0.00 C ATOM 516 O GLY A 32 2.079 13.406 -9.842 1.00 0.00 O ATOM 0 H GLY A 32 3.456 10.960 -11.946 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.278 13.686 -12.566 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.067 12.457 -12.875 1.00 0.00 H new ATOM 520 N PRO A 33 0.691 14.173 -11.434 1.00 0.00 N ATOM 521 CA PRO A 33 -0.233 14.802 -10.493 1.00 0.00 C ATOM 522 C PRO A 33 -1.195 13.809 -9.853 1.00 0.00 C ATOM 523 O PRO A 33 -1.907 14.147 -8.908 1.00 0.00 O ATOM 524 CB PRO A 33 -0.989 15.795 -11.370 1.00 0.00 C ATOM 525 CG PRO A 33 -1.009 15.161 -12.719 1.00 0.00 C ATOM 526 CD PRO A 33 0.265 14.361 -12.835 1.00 0.00 C ATOM 0 HA PRO A 33 0.289 15.257 -9.651 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.999 15.966 -10.997 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.490 16.764 -11.394 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.882 14.519 -12.833 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.065 15.917 -13.502 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.094 13.406 -13.333 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.020 14.892 -13.415 1.00 0.00 H new ATOM 534 N GLU A 34 -1.207 12.581 -10.357 1.00 0.00 N ATOM 535 CA GLU A 34 -2.080 11.554 -9.808 1.00 0.00 C ATOM 536 C GLU A 34 -1.415 10.188 -9.867 1.00 0.00 C ATOM 537 O GLU A 34 -2.082 9.153 -9.889 1.00 0.00 O ATOM 538 CB GLU A 34 -3.419 11.528 -10.549 1.00 0.00 C ATOM 539 CG GLU A 34 -4.323 12.702 -10.211 1.00 0.00 C ATOM 540 CD GLU A 34 -4.113 13.884 -11.137 1.00 0.00 C ATOM 541 OE1 GLU A 34 -3.969 13.663 -12.358 1.00 0.00 O ATOM 542 OE2 GLU A 34 -4.092 15.030 -10.642 1.00 0.00 O ATOM 0 H GLU A 34 -0.627 12.275 -11.138 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.269 11.798 -8.762 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.231 11.522 -11.623 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.939 10.600 -10.311 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.364 12.382 -10.266 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.139 13.013 -9.183 1.00 0.00 H new ATOM 549 N TYR A 35 -0.091 10.200 -9.855 1.00 0.00 N ATOM 550 CA TYR A 35 0.698 8.979 -9.868 1.00 0.00 C ATOM 551 C TYR A 35 0.387 8.133 -8.635 1.00 0.00 C ATOM 552 O TYR A 35 0.816 6.990 -8.548 1.00 0.00 O ATOM 553 CB TYR A 35 2.175 9.338 -9.833 1.00 0.00 C ATOM 554 CG TYR A 35 2.585 9.694 -8.433 1.00 0.00 C ATOM 555 CD1 TYR A 35 2.238 10.919 -7.889 1.00 0.00 C ATOM 556 CD2 TYR A 35 3.246 8.779 -7.635 1.00 0.00 C ATOM 557 CE1 TYR A 35 2.543 11.228 -6.586 1.00 0.00 C ATOM 558 CE2 TYR A 35 3.566 9.077 -6.332 1.00 0.00 C ATOM 559 CZ TYR A 35 3.211 10.305 -5.805 1.00 0.00 C ATOM 560 OH TYR A 35 3.521 10.607 -4.499 1.00 0.00 O ATOM 0 H TYR A 35 0.465 11.055 -9.836 1.00 0.00 H new ATOM 0 HA TYR A 35 0.456 8.418 -10.770 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.770 8.499 -10.192 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.370 10.176 -10.502 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.719 11.643 -8.499 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.515 7.815 -8.042 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.262 12.186 -6.175 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.092 8.356 -5.723 1.00 0.00 H new ATOM 0 HH TYR A 35 2.983 10.051 -3.898 1.00 0.00 H new ATOM 570 N GLN A 36 -0.329 8.716 -7.668 1.00 0.00 N ATOM 571 CA GLN A 36 -0.669 8.020 -6.426 1.00 0.00 C ATOM 572 C GLN A 36 -1.066 6.574 -6.697 1.00 0.00 C ATOM 573 O GLN A 36 -0.869 5.696 -5.859 1.00 0.00 O ATOM 574 CB GLN A 36 -1.808 8.745 -5.706 1.00 0.00 C ATOM 575 CG GLN A 36 -1.381 10.051 -5.054 1.00 0.00 C ATOM 576 CD GLN A 36 -1.799 11.267 -5.857 1.00 0.00 C ATOM 577 OE1 GLN A 36 -2.962 11.668 -5.836 1.00 0.00 O ATOM 578 NE2 GLN A 36 -0.850 11.861 -6.571 1.00 0.00 N ATOM 0 H GLN A 36 -0.684 9.671 -7.723 1.00 0.00 H new ATOM 0 HA GLN A 36 0.216 8.020 -5.789 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.607 8.949 -6.419 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.222 8.086 -4.943 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.814 10.113 -4.056 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.298 10.055 -4.933 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.102 11.495 -6.559 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.073 12.684 -7.131 1.00 0.00 H new ATOM 587 N GLN A 37 -1.618 6.339 -7.878 1.00 0.00 N ATOM 588 CA GLN A 37 -2.035 5.001 -8.269 1.00 0.00 C ATOM 589 C GLN A 37 -0.831 4.110 -8.583 1.00 0.00 C ATOM 590 O GLN A 37 -0.982 2.906 -8.782 1.00 0.00 O ATOM 591 CB GLN A 37 -2.964 5.068 -9.483 1.00 0.00 C ATOM 592 CG GLN A 37 -4.083 4.039 -9.450 1.00 0.00 C ATOM 593 CD GLN A 37 -4.756 3.868 -10.798 1.00 0.00 C ATOM 594 OE1 GLN A 37 -4.414 2.968 -11.565 1.00 0.00 O ATOM 595 NE2 GLN A 37 -5.718 4.733 -11.094 1.00 0.00 N ATOM 0 H GLN A 37 -1.787 7.057 -8.582 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.572 4.562 -7.428 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.400 6.065 -9.542 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.375 4.924 -10.389 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.680 3.080 -9.124 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.827 4.340 -8.712 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.969 5.464 -10.428 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.206 4.667 -11.987 1.00 0.00 H new ATOM 604 N ASP A 38 0.365 4.701 -8.625 1.00 0.00 N ATOM 605 CA ASP A 38 1.573 3.938 -8.912 1.00 0.00 C ATOM 606 C ASP A 38 2.286 3.543 -7.624 1.00 0.00 C ATOM 607 O ASP A 38 3.081 2.604 -7.606 1.00 0.00 O ATOM 608 CB ASP A 38 2.514 4.744 -9.809 1.00 0.00 C ATOM 609 CG ASP A 38 2.111 4.685 -11.269 1.00 0.00 C ATOM 610 OD1 ASP A 38 1.738 3.590 -11.738 1.00 0.00 O ATOM 611 OD2 ASP A 38 2.169 5.735 -11.944 1.00 0.00 O ATOM 0 H ASP A 38 0.519 5.697 -8.465 1.00 0.00 H new ATOM 0 HA ASP A 38 1.281 3.028 -9.436 1.00 0.00 H new ATOM 0 HB2 ASP A 38 2.525 5.783 -9.479 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.530 4.364 -9.700 1.00 0.00 H new ATOM 616 N LEU A 39 1.990 4.256 -6.543 1.00 0.00 N ATOM 617 CA LEU A 39 2.595 3.962 -5.254 1.00 0.00 C ATOM 618 C LEU A 39 1.743 2.953 -4.499 1.00 0.00 C ATOM 619 O LEU A 39 2.264 2.098 -3.786 1.00 0.00 O ATOM 620 CB LEU A 39 2.766 5.247 -4.434 1.00 0.00 C ATOM 621 CG LEU A 39 1.501 5.748 -3.729 1.00 0.00 C ATOM 622 CD1 LEU A 39 1.451 5.239 -2.297 1.00 0.00 C ATOM 623 CD2 LEU A 39 1.441 7.268 -3.759 1.00 0.00 C ATOM 0 H LEU A 39 1.336 5.039 -6.536 1.00 0.00 H new ATOM 0 HA LEU A 39 3.583 3.532 -5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.538 5.079 -3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.130 6.034 -5.095 1.00 0.00 H new ATOM 0 HG LEU A 39 0.633 5.359 -4.261 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.546 5.605 -1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.447 4.149 -2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.325 5.598 -1.753 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.536 7.606 -3.254 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.315 7.677 -3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.429 7.611 -4.793 1.00 0.00 H new ATOM 635 N ASP A 40 0.430 3.051 -4.679 1.00 0.00 N ATOM 636 CA ASP A 40 -0.498 2.137 -4.032 1.00 0.00 C ATOM 637 C ASP A 40 -0.397 0.750 -4.660 1.00 0.00 C ATOM 638 O ASP A 40 -0.686 -0.256 -4.013 1.00 0.00 O ATOM 639 CB ASP A 40 -1.931 2.660 -4.151 1.00 0.00 C ATOM 640 CG ASP A 40 -2.830 2.142 -3.045 1.00 0.00 C ATOM 641 OD1 ASP A 40 -2.317 1.886 -1.934 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.045 1.991 -3.288 1.00 0.00 O ATOM 0 H ASP A 40 -0.014 3.755 -5.268 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.236 2.068 -2.976 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.920 3.750 -4.126 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.343 2.367 -5.117 1.00 0.00 H new ATOM 647 N ARG A 41 0.022 0.705 -5.925 1.00 0.00 N ATOM 648 CA ARG A 41 0.166 -0.560 -6.631 1.00 0.00 C ATOM 649 C ARG A 41 1.247 -1.420 -5.986 1.00 0.00 C ATOM 650 O ARG A 41 1.168 -2.648 -6.005 1.00 0.00 O ATOM 651 CB ARG A 41 0.496 -0.315 -8.106 1.00 0.00 C ATOM 652 CG ARG A 41 1.878 0.277 -8.332 1.00 0.00 C ATOM 653 CD ARG A 41 2.798 -0.702 -9.043 1.00 0.00 C ATOM 654 NE ARG A 41 2.171 -1.283 -10.227 1.00 0.00 N ATOM 655 CZ ARG A 41 2.720 -2.250 -10.959 1.00 0.00 C ATOM 656 NH1 ARG A 41 3.907 -2.746 -10.631 1.00 0.00 N ATOM 657 NH2 ARG A 41 2.082 -2.722 -12.020 1.00 0.00 N ATOM 0 H ARG A 41 0.266 1.528 -6.476 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.782 -1.094 -6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.421 -1.258 -8.648 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.251 0.356 -8.530 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.791 1.189 -8.922 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.315 0.557 -7.374 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.716 -0.191 -9.333 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.081 -1.499 -8.355 1.00 0.00 H new ATOM 0 HE ARG A 41 1.258 -0.927 -10.510 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.402 -2.386 -9.815 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.324 -3.487 -11.195 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.170 -2.344 -12.276 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.503 -3.463 -12.581 1.00 0.00 H new ATOM 671 N GLU A 42 2.258 -0.772 -5.411 1.00 0.00 N ATOM 672 CA GLU A 42 3.346 -1.495 -4.758 1.00 0.00 C ATOM 673 C GLU A 42 2.914 -2.030 -3.396 1.00 0.00 C ATOM 674 O GLU A 42 3.653 -2.771 -2.750 1.00 0.00 O ATOM 675 CB GLU A 42 4.575 -0.597 -4.609 1.00 0.00 C ATOM 676 CG GLU A 42 5.524 -0.663 -5.793 1.00 0.00 C ATOM 677 CD GLU A 42 5.342 0.496 -6.753 1.00 0.00 C ATOM 678 OE1 GLU A 42 4.952 1.591 -6.293 1.00 0.00 O ATOM 679 OE2 GLU A 42 5.587 0.311 -7.963 1.00 0.00 O ATOM 0 H GLU A 42 2.346 0.244 -5.384 1.00 0.00 H new ATOM 0 HA GLU A 42 3.607 -2.345 -5.389 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.247 0.434 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.115 -0.881 -3.705 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.552 -0.671 -5.430 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.368 -1.600 -6.327 1.00 0.00 H new ATOM 686 N LEU A 43 1.708 -1.672 -2.974 1.00 0.00 N ATOM 687 CA LEU A 43 1.177 -2.146 -1.706 1.00 0.00 C ATOM 688 C LEU A 43 0.348 -3.389 -1.950 1.00 0.00 C ATOM 689 O LEU A 43 0.451 -4.376 -1.225 1.00 0.00 O ATOM 690 CB LEU A 43 0.318 -1.070 -1.043 1.00 0.00 C ATOM 691 CG LEU A 43 1.085 0.077 -0.379 1.00 0.00 C ATOM 692 CD1 LEU A 43 2.336 -0.429 0.325 1.00 0.00 C ATOM 693 CD2 LEU A 43 1.441 1.141 -1.406 1.00 0.00 C ATOM 0 H LEU A 43 1.081 -1.056 -3.492 1.00 0.00 H new ATOM 0 HA LEU A 43 2.006 -2.379 -1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.349 -0.649 -1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.311 -1.546 -0.290 1.00 0.00 H new ATOM 0 HG LEU A 43 0.437 0.523 0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.858 0.409 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.055 -1.149 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.992 -0.910 -0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.986 1.949 -0.918 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.064 0.701 -2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.528 1.536 -1.852 1.00 0.00 H new ATOM 705 N PHE A 44 -0.462 -3.338 -2.997 1.00 0.00 N ATOM 706 CA PHE A 44 -1.300 -4.467 -3.364 1.00 0.00 C ATOM 707 C PHE A 44 -0.443 -5.721 -3.530 1.00 0.00 C ATOM 708 O PHE A 44 -0.871 -6.826 -3.194 1.00 0.00 O ATOM 709 CB PHE A 44 -2.070 -4.163 -4.657 1.00 0.00 C ATOM 710 CG PHE A 44 -1.865 -5.184 -5.741 1.00 0.00 C ATOM 711 CD1 PHE A 44 -2.574 -6.373 -5.731 1.00 0.00 C ATOM 712 CD2 PHE A 44 -0.952 -4.960 -6.756 1.00 0.00 C ATOM 713 CE1 PHE A 44 -2.379 -7.320 -6.717 1.00 0.00 C ATOM 714 CE2 PHE A 44 -0.749 -5.902 -7.745 1.00 0.00 C ATOM 715 CZ PHE A 44 -1.464 -7.084 -7.726 1.00 0.00 C ATOM 0 H PHE A 44 -0.556 -2.526 -3.607 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.024 -4.643 -2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.134 -4.098 -4.428 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.764 -3.185 -5.029 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.288 -6.562 -4.943 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.391 -4.037 -6.775 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.940 -8.243 -6.700 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.033 -5.715 -8.532 1.00 0.00 H new ATOM 0 HZ PHE A 44 -1.308 -7.823 -8.498 1.00 0.00 H new ATOM 725 N LYS A 45 0.774 -5.544 -4.051 1.00 0.00 N ATOM 726 CA LYS A 45 1.680 -6.667 -4.253 1.00 0.00 C ATOM 727 C LYS A 45 1.947 -7.388 -2.933 1.00 0.00 C ATOM 728 O LYS A 45 2.287 -8.571 -2.921 1.00 0.00 O ATOM 729 CB LYS A 45 2.994 -6.195 -4.875 1.00 0.00 C ATOM 730 CG LYS A 45 3.655 -5.061 -4.113 1.00 0.00 C ATOM 731 CD LYS A 45 5.111 -5.369 -3.800 1.00 0.00 C ATOM 732 CE LYS A 45 6.004 -4.166 -4.058 1.00 0.00 C ATOM 733 NZ LYS A 45 7.052 -4.017 -3.010 1.00 0.00 N ATOM 0 H LYS A 45 1.148 -4.639 -4.337 1.00 0.00 H new ATOM 0 HA LYS A 45 1.204 -7.367 -4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.684 -7.037 -4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.806 -5.872 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.595 -4.144 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.113 -4.882 -3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.203 -5.675 -2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.445 -6.209 -4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.479 -4.269 -5.034 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.395 -3.263 -4.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.640 -3.186 -3.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.600 -3.893 -2.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.650 -4.868 -2.993 1.00 0.00 H new ATOM 747 N LEU A 46 1.771 -6.675 -1.822 1.00 0.00 N ATOM 748 CA LEU A 46 1.974 -7.257 -0.506 1.00 0.00 C ATOM 749 C LEU A 46 0.923 -8.327 -0.258 1.00 0.00 C ATOM 750 O LEU A 46 1.243 -9.501 -0.075 1.00 0.00 O ATOM 751 CB LEU A 46 1.895 -6.176 0.578 1.00 0.00 C ATOM 752 CG LEU A 46 3.113 -5.254 0.678 1.00 0.00 C ATOM 753 CD1 LEU A 46 4.273 -5.972 1.348 1.00 0.00 C ATOM 754 CD2 LEU A 46 3.520 -4.750 -0.699 1.00 0.00 C ATOM 0 H LEU A 46 1.489 -5.695 -1.812 1.00 0.00 H new ATOM 0 HA LEU A 46 2.965 -7.708 -0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.012 -5.564 0.393 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.749 -6.663 1.542 1.00 0.00 H new ATOM 0 HG LEU A 46 2.841 -4.394 1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.129 -5.301 1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.980 -6.280 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.543 -6.851 0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.387 -4.096 -0.606 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.771 -5.597 -1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.693 -4.195 -1.142 1.00 0.00 H new ATOM 766 N LYS A 47 -0.342 -7.918 -0.272 1.00 0.00 N ATOM 767 CA LYS A 47 -1.443 -8.849 -0.064 1.00 0.00 C ATOM 768 C LYS A 47 -1.284 -10.073 -0.962 1.00 0.00 C ATOM 769 O LYS A 47 -1.683 -11.179 -0.600 1.00 0.00 O ATOM 770 CB LYS A 47 -2.782 -8.165 -0.352 1.00 0.00 C ATOM 771 CG LYS A 47 -3.010 -6.906 0.467 1.00 0.00 C ATOM 772 CD LYS A 47 -3.741 -5.842 -0.336 1.00 0.00 C ATOM 773 CE LYS A 47 -3.197 -4.453 -0.046 1.00 0.00 C ATOM 774 NZ LYS A 47 -3.692 -3.446 -1.025 1.00 0.00 N ATOM 0 H LYS A 47 -0.628 -6.951 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.426 -9.171 0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.831 -7.913 -1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.590 -8.869 -0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.587 -7.151 1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.051 -6.513 0.806 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.644 -6.057 -1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.805 -5.874 -0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.487 -4.153 0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.108 -4.478 -0.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.947 -2.743 -1.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.943 -3.922 -1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.531 -2.969 -0.638 1.00 0.00 H new ATOM 788 N GLN A 48 -0.691 -9.859 -2.132 1.00 0.00 N ATOM 789 CA GLN A 48 -0.465 -10.939 -3.084 1.00 0.00 C ATOM 790 C GLN A 48 0.740 -11.774 -2.668 1.00 0.00 C ATOM 791 O GLN A 48 0.734 -12.998 -2.797 1.00 0.00 O ATOM 792 CB GLN A 48 -0.254 -10.372 -4.489 1.00 0.00 C ATOM 793 CG GLN A 48 -0.995 -11.138 -5.573 1.00 0.00 C ATOM 794 CD GLN A 48 -2.349 -10.536 -5.891 1.00 0.00 C ATOM 795 OE1 GLN A 48 -2.745 -10.449 -7.053 1.00 0.00 O ATOM 796 NE2 GLN A 48 -3.069 -10.115 -4.856 1.00 0.00 N ATOM 0 H GLN A 48 -0.358 -8.946 -2.443 1.00 0.00 H new ATOM 0 HA GLN A 48 -1.346 -11.581 -3.093 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.579 -9.332 -4.504 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.812 -10.376 -4.717 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -0.388 -11.157 -6.478 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.127 -12.172 -5.256 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -2.702 -10.206 -3.909 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.988 -9.701 -5.009 1.00 0.00 H new ATOM 805 N MET A 49 1.773 -11.104 -2.162 1.00 0.00 N ATOM 806 CA MET A 49 2.980 -11.791 -1.722 1.00 0.00 C ATOM 807 C MET A 49 2.721 -12.544 -0.421 1.00 0.00 C ATOM 808 O MET A 49 3.359 -13.560 -0.142 1.00 0.00 O ATOM 809 CB MET A 49 4.140 -10.793 -1.556 1.00 0.00 C ATOM 810 CG MET A 49 4.250 -10.169 -0.171 1.00 0.00 C ATOM 811 SD MET A 49 5.685 -9.086 -0.010 1.00 0.00 S ATOM 812 CE MET A 49 5.319 -7.846 -1.250 1.00 0.00 C ATOM 0 H MET A 49 1.797 -10.091 -2.048 1.00 0.00 H new ATOM 0 HA MET A 49 3.263 -12.516 -2.485 1.00 0.00 H new ATOM 0 HB2 MET A 49 5.076 -11.303 -1.785 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.023 -9.996 -2.290 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.345 -9.600 0.040 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.311 -10.960 0.576 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.509 -6.854 -0.840 1.00 0.00 H new ATOM 0 HE2 MET A 49 5.953 -8.005 -2.122 1.00 0.00 H new ATOM 0 HE3 MET A 49 4.272 -7.923 -1.543 1.00 0.00 H new ATOM 822 N TYR A 50 1.773 -12.045 0.366 1.00 0.00 N ATOM 823 CA TYR A 50 1.423 -12.677 1.629 1.00 0.00 C ATOM 824 C TYR A 50 0.354 -13.740 1.412 1.00 0.00 C ATOM 825 O TYR A 50 0.298 -14.737 2.133 1.00 0.00 O ATOM 826 CB TYR A 50 0.934 -11.627 2.628 1.00 0.00 C ATOM 827 CG TYR A 50 2.023 -10.685 3.085 1.00 0.00 C ATOM 828 CD1 TYR A 50 3.046 -11.130 3.912 1.00 0.00 C ATOM 829 CD2 TYR A 50 2.034 -9.353 2.686 1.00 0.00 C ATOM 830 CE1 TYR A 50 4.048 -10.276 4.330 1.00 0.00 C ATOM 831 CE2 TYR A 50 3.033 -8.496 3.100 1.00 0.00 C ATOM 832 CZ TYR A 50 4.037 -8.960 3.923 1.00 0.00 C ATOM 833 OH TYR A 50 5.034 -8.106 4.336 1.00 0.00 O ATOM 0 H TYR A 50 1.235 -11.206 0.150 1.00 0.00 H new ATOM 0 HA TYR A 50 2.312 -13.158 2.036 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.130 -11.049 2.172 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.511 -12.131 3.497 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.058 -12.161 4.234 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.249 -8.984 2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 50 4.836 -10.638 4.973 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.028 -7.464 2.780 1.00 0.00 H new ATOM 0 HH TYR A 50 5.862 -8.612 4.475 1.00 0.00 H new ATOM 843 N GLY A 51 -0.484 -13.526 0.404 1.00 0.00 N ATOM 844 CA GLY A 51 -1.531 -14.479 0.095 1.00 0.00 C ATOM 845 C GLY A 51 -1.047 -15.578 -0.831 1.00 0.00 C ATOM 846 O GLY A 51 -1.653 -16.646 -0.908 1.00 0.00 O ATOM 0 H GLY A 51 -0.456 -12.708 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.902 -14.922 1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.369 -13.958 -0.368 1.00 0.00 H new ATOM 850 N LYS A 52 0.053 -15.316 -1.535 1.00 0.00 N ATOM 851 CA LYS A 52 0.620 -16.291 -2.458 1.00 0.00 C ATOM 852 C LYS A 52 1.769 -17.055 -1.806 1.00 0.00 C ATOM 853 O LYS A 52 2.048 -18.198 -2.166 1.00 0.00 O ATOM 854 CB LYS A 52 1.111 -15.595 -3.729 1.00 0.00 C ATOM 855 CG LYS A 52 1.495 -16.560 -4.839 1.00 0.00 C ATOM 856 CD LYS A 52 0.267 -17.190 -5.478 1.00 0.00 C ATOM 857 CE LYS A 52 0.611 -17.869 -6.793 1.00 0.00 C ATOM 858 NZ LYS A 52 -0.364 -18.942 -7.136 1.00 0.00 N ATOM 0 H LYS A 52 0.567 -14.437 -1.482 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.162 -17.003 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.330 -14.927 -4.093 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.973 -14.974 -3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.072 -16.032 -5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.139 -17.342 -4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.167 -17.919 -4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.489 -16.424 -5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.629 -17.127 -7.591 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.612 -18.295 -6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.094 -19.380 -8.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.364 -19.664 -6.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.316 -18.532 -7.221 1.00 0.00 H new ATOM 872 N ALA A 53 2.432 -16.417 -0.844 1.00 0.00 N ATOM 873 CA ALA A 53 3.549 -17.044 -0.146 1.00 0.00 C ATOM 874 C ALA A 53 3.108 -17.638 1.189 1.00 0.00 C ATOM 875 O ALA A 53 3.934 -17.916 2.057 1.00 0.00 O ATOM 876 CB ALA A 53 4.669 -16.035 0.068 1.00 0.00 C ATOM 0 H ALA A 53 2.215 -15.470 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 53 3.919 -17.859 -0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.497 -16.515 0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.015 -15.665 -0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.299 -15.201 0.665 1.00 0.00 H new ATOM 882 N ASP A 54 1.801 -17.830 1.348 1.00 0.00 N ATOM 883 CA ASP A 54 1.253 -18.391 2.579 1.00 0.00 C ATOM 884 C ASP A 54 1.675 -17.571 3.796 1.00 0.00 C ATOM 885 O ASP A 54 1.669 -18.070 4.922 1.00 0.00 O ATOM 886 CB ASP A 54 1.708 -19.841 2.748 1.00 0.00 C ATOM 887 CG ASP A 54 0.690 -20.683 3.492 1.00 0.00 C ATOM 888 OD1 ASP A 54 -0.523 -20.433 3.328 1.00 0.00 O ATOM 889 OD2 ASP A 54 1.106 -21.593 4.241 1.00 0.00 O ATOM 0 H ASP A 54 1.102 -17.605 0.640 1.00 0.00 H new ATOM 0 HA ASP A 54 0.166 -18.360 2.506 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.890 -20.279 1.766 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.655 -19.861 3.286 1.00 0.00 H new ATOM 894 N MET A 55 2.039 -16.308 3.565 1.00 0.00 N ATOM 895 CA MET A 55 2.462 -15.415 4.642 1.00 0.00 C ATOM 896 C MET A 55 3.414 -16.118 5.608 1.00 0.00 C ATOM 897 O MET A 55 3.343 -15.919 6.820 1.00 0.00 O ATOM 898 CB MET A 55 1.243 -14.884 5.400 1.00 0.00 C ATOM 899 CG MET A 55 0.489 -15.954 6.170 1.00 0.00 C ATOM 900 SD MET A 55 -0.638 -15.263 7.398 1.00 0.00 S ATOM 901 CE MET A 55 -2.169 -15.225 6.469 1.00 0.00 C ATOM 0 H MET A 55 2.049 -15.881 2.639 1.00 0.00 H new ATOM 0 HA MET A 55 2.996 -14.579 4.191 1.00 0.00 H new ATOM 0 HB2 MET A 55 1.567 -14.109 6.095 1.00 0.00 H new ATOM 0 HB3 MET A 55 0.563 -14.412 4.691 1.00 0.00 H new ATOM 0 HG2 MET A 55 -0.076 -16.570 5.470 1.00 0.00 H new ATOM 0 HG3 MET A 55 1.204 -16.610 6.667 1.00 0.00 H new ATOM 0 HE1 MET A 55 -2.964 -14.821 7.095 1.00 0.00 H new ATOM 0 HE2 MET A 55 -2.045 -14.595 5.588 1.00 0.00 H new ATOM 0 HE3 MET A 55 -2.431 -16.236 6.158 1.00 0.00 H new ATOM 911 N ASN A 56 4.303 -16.943 5.062 1.00 0.00 N ATOM 912 CA ASN A 56 5.265 -17.677 5.875 1.00 0.00 C ATOM 913 C ASN A 56 6.696 -17.355 5.455 1.00 0.00 C ATOM 914 O ASN A 56 7.585 -18.201 5.546 1.00 0.00 O ATOM 915 CB ASN A 56 5.016 -19.181 5.763 1.00 0.00 C ATOM 916 CG ASN A 56 3.873 -19.645 6.645 1.00 0.00 C ATOM 917 OD1 ASN A 56 3.766 -19.246 7.804 1.00 0.00 O ATOM 918 ND2 ASN A 56 3.010 -20.494 6.097 1.00 0.00 N ATOM 0 H ASN A 56 4.376 -17.119 4.060 1.00 0.00 H new ATOM 0 HA ASN A 56 5.133 -17.369 6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.797 -19.434 4.726 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.924 -19.718 6.037 1.00 0.00 H new ATOM 0 HD21 ASN A 56 2.220 -20.841 6.641 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.137 -20.799 5.132 1.00 0.00 H new ATOM 925 N THR A 57 6.912 -16.126 4.996 1.00 0.00 N ATOM 926 CA THR A 57 8.237 -15.695 4.564 1.00 0.00 C ATOM 927 C THR A 57 8.452 -14.210 4.847 1.00 0.00 C ATOM 928 O THR A 57 9.308 -13.571 4.236 1.00 0.00 O ATOM 929 CB THR A 57 8.425 -15.973 3.072 1.00 0.00 C ATOM 930 OG1 THR A 57 9.716 -15.575 2.646 1.00 0.00 O ATOM 931 CG2 THR A 57 7.413 -15.262 2.199 1.00 0.00 C ATOM 0 H THR A 57 6.188 -15.412 4.914 1.00 0.00 H new ATOM 0 HA THR A 57 8.976 -16.263 5.130 1.00 0.00 H new ATOM 0 HB THR A 57 8.287 -17.048 2.959 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.987 -14.769 3.134 1.00 0.00 H new ATOM 0 HG21 THR A 57 7.603 -15.502 1.153 1.00 0.00 H new ATOM 0 HG22 THR A 57 6.408 -15.586 2.469 1.00 0.00 H new ATOM 0 HG23 THR A 57 7.499 -14.185 2.346 1.00 0.00 H new ATOM 939 N PHE A 58 7.670 -13.667 5.777 1.00 0.00 N ATOM 940 CA PHE A 58 7.776 -12.258 6.140 1.00 0.00 C ATOM 941 C PHE A 58 7.020 -11.977 7.436 1.00 0.00 C ATOM 942 O PHE A 58 6.221 -12.797 7.887 1.00 0.00 O ATOM 943 CB PHE A 58 7.222 -11.377 5.018 1.00 0.00 C ATOM 944 CG PHE A 58 8.209 -11.110 3.917 1.00 0.00 C ATOM 945 CD1 PHE A 58 9.300 -10.284 4.131 1.00 0.00 C ATOM 946 CD2 PHE A 58 8.044 -11.689 2.669 1.00 0.00 C ATOM 947 CE1 PHE A 58 10.209 -10.038 3.119 1.00 0.00 C ATOM 948 CE2 PHE A 58 8.950 -11.447 1.653 1.00 0.00 C ATOM 949 CZ PHE A 58 10.034 -10.620 1.878 1.00 0.00 C ATOM 0 H PHE A 58 6.956 -14.182 6.292 1.00 0.00 H new ATOM 0 HA PHE A 58 8.830 -12.024 6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 58 6.339 -11.856 4.594 1.00 0.00 H new ATOM 0 HB3 PHE A 58 6.897 -10.426 5.441 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.442 -9.827 5.099 1.00 0.00 H new ATOM 0 HD2 PHE A 58 7.199 -12.336 2.488 1.00 0.00 H new ATOM 0 HE1 PHE A 58 11.055 -9.391 3.298 1.00 0.00 H new ATOM 0 HE2 PHE A 58 8.811 -11.904 0.684 1.00 0.00 H new ATOM 0 HZ PHE A 58 10.743 -10.429 1.086 1.00 0.00 H new ATOM 959 N PRO A 59 7.260 -10.808 8.054 1.00 0.00 N ATOM 960 CA PRO A 59 6.591 -10.425 9.302 1.00 0.00 C ATOM 961 C PRO A 59 5.071 -10.447 9.168 1.00 0.00 C ATOM 962 O PRO A 59 4.353 -10.547 10.163 1.00 0.00 O ATOM 963 CB PRO A 59 7.085 -8.997 9.555 1.00 0.00 C ATOM 964 CG PRO A 59 8.364 -8.895 8.796 1.00 0.00 C ATOM 965 CD PRO A 59 8.192 -9.768 7.586 1.00 0.00 C ATOM 0 HA PRO A 59 6.820 -11.115 10.115 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.360 -8.261 9.208 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.241 -8.815 10.618 1.00 0.00 H new ATOM 0 HG2 PRO A 59 8.567 -7.863 8.508 1.00 0.00 H new ATOM 0 HG3 PRO A 59 9.206 -9.228 9.402 1.00 0.00 H new ATOM 0 HD2 PRO A 59 7.784 -9.211 6.742 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.140 -10.194 7.258 1.00 0.00 H new ATOM 973 N ASN A 60 4.589 -10.353 7.927 1.00 0.00 N ATOM 974 CA ASN A 60 3.152 -10.362 7.648 1.00 0.00 C ATOM 975 C ASN A 60 2.508 -9.009 7.957 1.00 0.00 C ATOM 976 O ASN A 60 1.323 -8.810 7.695 1.00 0.00 O ATOM 977 CB ASN A 60 2.450 -11.466 8.445 1.00 0.00 C ATOM 978 CG ASN A 60 3.235 -12.764 8.454 1.00 0.00 C ATOM 979 OD1 ASN A 60 3.207 -13.528 7.489 1.00 0.00 O ATOM 980 ND2 ASN A 60 3.942 -13.021 9.549 1.00 0.00 N ATOM 0 H ASN A 60 5.176 -10.269 7.097 1.00 0.00 H new ATOM 0 HA ASN A 60 3.032 -10.560 6.583 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.299 -11.129 9.471 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.463 -11.645 8.020 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.490 -13.879 9.613 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.937 -12.360 10.326 1.00 0.00 H new ATOM 987 N PHE A 61 3.294 -8.082 8.510 1.00 0.00 N ATOM 988 CA PHE A 61 2.808 -6.748 8.853 1.00 0.00 C ATOM 989 C PHE A 61 3.814 -6.036 9.750 1.00 0.00 C ATOM 990 O PHE A 61 3.983 -6.393 10.916 1.00 0.00 O ATOM 991 CB PHE A 61 1.447 -6.816 9.558 1.00 0.00 C ATOM 992 CG PHE A 61 0.948 -5.478 10.028 1.00 0.00 C ATOM 993 CD1 PHE A 61 1.445 -4.909 11.190 1.00 0.00 C ATOM 994 CD2 PHE A 61 -0.014 -4.790 9.308 1.00 0.00 C ATOM 995 CE1 PHE A 61 0.990 -3.678 11.625 1.00 0.00 C ATOM 996 CE2 PHE A 61 -0.474 -3.560 9.737 1.00 0.00 C ATOM 997 CZ PHE A 61 0.029 -3.003 10.898 1.00 0.00 C ATOM 0 H PHE A 61 4.278 -8.235 8.730 1.00 0.00 H new ATOM 0 HA PHE A 61 2.688 -6.188 7.925 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.715 -7.249 8.876 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.523 -7.488 10.413 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.196 -5.433 11.762 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.410 -5.220 8.400 1.00 0.00 H new ATOM 0 HE1 PHE A 61 1.385 -3.245 12.532 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -1.225 -3.034 9.166 1.00 0.00 H new ATOM 0 HZ PHE A 61 -0.329 -2.042 11.236 1.00 0.00 H new