USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 451 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 35 HIS : no HD1:sc= -1.58 K(o=-1.9,f=0.79) USER MOD Set 1.2: A 51 LYS NZ :NH3+ 142:sc= -0.286 (180deg=0) USER MOD Single : A 10 CYS SG : rot -140:sc= -0.0235 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0662) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 12:sc= 0.945 USER MOD Single : A 17 GLN : amide:sc= -0.202 K(o=-0.2,f=-2.5!) USER MOD Single : A 20 GLN : amide:sc= -0.0623 K(o=-0.062,f=-0.88) USER MOD Single : A 25 ASN : amide:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.458) USER MOD Single : A 38 LYS NZ :NH3+ 151:sc= -0.308 (180deg=-1.09) USER MOD Single : A 46 SER OG : rot 180:sc= -0.256 USER MOD Single : A 48 ASN : amide:sc= -0.0753 K(o=-0.075,f=-0.72) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.335 -8.257 5.119 1.00 0.00 N ATOM 60 CA GLY A 7 -7.918 -6.943 5.575 1.00 0.00 C ATOM 61 C GLY A 7 -8.334 -5.840 4.622 1.00 0.00 C ATOM 62 O GLY A 7 -8.725 -6.107 3.485 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.347 -6.750 6.558 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.834 -6.929 5.691 1.00 0.00 H new ATOM 66 N ARG A 8 -8.251 -4.598 5.085 1.00 0.00 N ATOM 67 CA ARG A 8 -8.624 -3.450 4.267 1.00 0.00 C ATOM 68 C ARG A 8 -7.628 -3.247 3.129 1.00 0.00 C ATOM 69 O ARG A 8 -6.492 -3.718 3.192 1.00 0.00 O ATOM 70 CB ARG A 8 -8.699 -2.187 5.126 1.00 0.00 C ATOM 71 CG ARG A 8 -9.752 -2.256 6.220 1.00 0.00 C ATOM 72 CD ARG A 8 -11.137 -1.934 5.682 1.00 0.00 C ATOM 73 NE ARG A 8 -12.072 -1.589 6.749 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.736 -2.490 7.465 1.00 0.00 C ATOM 75 NH1 ARG A 8 -12.567 -3.783 7.230 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.570 -2.097 8.419 1.00 0.00 N ATOM 0 H ARG A 8 -7.929 -4.360 6.023 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.606 -3.646 3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.725 -2.009 5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.911 -1.333 4.483 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.755 -3.253 6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.498 -1.556 7.016 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.069 -1.105 4.978 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.519 -2.792 5.128 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.224 -0.602 6.956 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.926 -4.089 6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.078 -4.473 7.781 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.702 -1.102 8.603 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.079 -2.789 8.968 1.00 0.00 H new ATOM 90 N LEU A 9 -8.062 -2.542 2.090 1.00 0.00 N ATOM 91 CA LEU A 9 -7.208 -2.276 0.937 1.00 0.00 C ATOM 92 C LEU A 9 -6.986 -0.777 0.759 1.00 0.00 C ATOM 93 O LEU A 9 -7.719 0.040 1.316 1.00 0.00 O ATOM 94 CB LEU A 9 -7.831 -2.864 -0.330 1.00 0.00 C ATOM 95 CG LEU A 9 -7.709 -4.379 -0.497 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.260 -4.775 -0.734 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.267 -5.097 0.724 1.00 0.00 C ATOM 0 H LEU A 9 -8.999 -2.145 2.022 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.242 -2.750 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.889 -2.601 -0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.370 -2.385 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.293 -4.677 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.193 -5.857 -0.850 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.893 -4.289 -1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.654 -4.463 0.117 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.172 -6.174 0.588 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.711 -4.793 1.611 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.318 -4.839 0.849 1.00 0.00 H new ATOM 109 N CYS A 10 -5.971 -0.424 -0.022 1.00 0.00 N ATOM 110 CA CYS A 10 -5.652 0.977 -0.275 1.00 0.00 C ATOM 111 C CYS A 10 -4.775 1.120 -1.515 1.00 0.00 C ATOM 112 O CYS A 10 -4.076 0.184 -1.906 1.00 0.00 O ATOM 113 CB CYS A 10 -4.946 1.588 0.937 1.00 0.00 C ATOM 114 SG CYS A 10 -3.501 0.657 1.496 1.00 0.00 S ATOM 0 H CYS A 10 -5.355 -1.088 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.586 1.511 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.637 2.604 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.658 1.662 1.759 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.473 0.639 2.796 1.00 0.00 H new ATOM 120 N LYS A 11 -4.818 2.296 -2.131 1.00 0.00 N ATOM 121 CA LYS A 11 -4.029 2.563 -3.328 1.00 0.00 C ATOM 122 C LYS A 11 -2.941 3.594 -3.043 1.00 0.00 C ATOM 123 O LYS A 11 -3.216 4.669 -2.511 1.00 0.00 O ATOM 124 CB LYS A 11 -4.932 3.058 -4.460 1.00 0.00 C ATOM 125 CG LYS A 11 -4.171 3.685 -5.615 1.00 0.00 C ATOM 126 CD LYS A 11 -5.082 3.958 -6.800 1.00 0.00 C ATOM 127 CE LYS A 11 -5.898 5.225 -6.595 1.00 0.00 C ATOM 128 NZ LYS A 11 -5.164 6.437 -7.052 1.00 0.00 N ATOM 0 H LYS A 11 -5.391 3.080 -1.821 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.552 1.632 -3.634 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.521 2.221 -4.836 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.635 3.789 -4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.711 4.617 -5.286 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.362 3.022 -5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.484 4.052 -7.706 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.753 3.112 -6.947 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.839 5.143 -7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.149 5.329 -5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.709 7.287 -6.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.233 6.474 -6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.036 6.397 -8.083 1.00 0.00 H new ATOM 142 N ALA A 12 -1.706 3.259 -3.403 1.00 0.00 N ATOM 143 CA ALA A 12 -0.579 4.157 -3.189 1.00 0.00 C ATOM 144 C ALA A 12 -0.661 5.371 -4.109 1.00 0.00 C ATOM 145 O ALA A 12 -0.307 5.295 -5.286 1.00 0.00 O ATOM 146 CB ALA A 12 0.734 3.418 -3.405 1.00 0.00 C ATOM 0 H ALA A 12 -1.461 2.372 -3.844 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.620 4.511 -2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.567 4.101 -3.242 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.803 2.587 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.773 3.036 -4.425 1.00 0.00 H new ATOM 152 N LEU A 13 -1.132 6.488 -3.566 1.00 0.00 N ATOM 153 CA LEU A 13 -1.262 7.718 -4.339 1.00 0.00 C ATOM 154 C LEU A 13 0.105 8.232 -4.779 1.00 0.00 C ATOM 155 O LEU A 13 0.228 8.897 -5.807 1.00 0.00 O ATOM 156 CB LEU A 13 -1.980 8.788 -3.514 1.00 0.00 C ATOM 157 CG LEU A 13 -3.311 8.371 -2.888 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.834 9.464 -1.969 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.332 8.047 -3.969 1.00 0.00 C ATOM 0 H LEU A 13 -1.430 6.567 -2.594 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.851 7.498 -5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.312 9.112 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.157 9.653 -4.153 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.145 7.473 -2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.782 9.150 -1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.111 9.647 -1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.984 10.380 -2.541 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.273 7.752 -3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.495 8.927 -4.591 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.961 7.229 -4.587 1.00 0.00 H new ATOM 171 N TYR A 14 1.130 7.918 -3.994 1.00 0.00 N ATOM 172 CA TYR A 14 2.489 8.348 -4.302 1.00 0.00 C ATOM 173 C TYR A 14 3.495 7.248 -3.978 1.00 0.00 C ATOM 174 O TYR A 14 3.384 6.572 -2.955 1.00 0.00 O ATOM 175 CB TYR A 14 2.834 9.617 -3.522 1.00 0.00 C ATOM 176 CG TYR A 14 1.676 10.580 -3.389 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.698 10.392 -2.420 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.560 11.679 -4.231 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.362 11.269 -2.295 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.504 12.562 -4.113 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.455 12.352 -3.144 1.00 0.00 C ATOM 182 OH TYR A 14 -1.508 13.229 -3.022 1.00 0.00 O ATOM 0 H TYR A 14 1.045 7.367 -3.140 1.00 0.00 H new ATOM 0 HA TYR A 14 2.543 8.561 -5.370 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.180 9.339 -2.527 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.662 10.124 -4.017 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.768 9.545 -1.753 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.309 11.846 -4.991 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.114 11.107 -1.537 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.430 13.412 -4.776 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.424 13.937 -3.695 1.00 0.00 H new ATOM 192 N SER A 15 4.478 7.076 -4.856 1.00 0.00 N ATOM 193 CA SER A 15 5.503 6.057 -4.666 1.00 0.00 C ATOM 194 C SER A 15 6.326 6.341 -3.413 1.00 0.00 C ATOM 195 O SER A 15 6.483 7.493 -3.008 1.00 0.00 O ATOM 196 CB SER A 15 6.420 5.992 -5.889 1.00 0.00 C ATOM 197 OG SER A 15 7.308 4.891 -5.803 1.00 0.00 O ATOM 0 H SER A 15 4.586 7.629 -5.706 1.00 0.00 H new ATOM 0 HA SER A 15 5.006 5.095 -4.542 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.819 5.908 -6.794 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.990 6.918 -5.970 1.00 0.00 H new ATOM 0 HG SER A 15 7.025 4.298 -5.076 1.00 0.00 H new ATOM 203 N PHE A 16 6.849 5.282 -2.804 1.00 0.00 N ATOM 204 CA PHE A 16 7.656 5.416 -1.596 1.00 0.00 C ATOM 205 C PHE A 16 8.843 4.458 -1.626 1.00 0.00 C ATOM 206 O PHE A 16 8.739 3.342 -2.134 1.00 0.00 O ATOM 207 CB PHE A 16 6.801 5.150 -0.355 1.00 0.00 C ATOM 208 CG PHE A 16 7.524 5.406 0.936 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.957 6.682 1.262 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.772 4.372 1.824 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.622 6.921 2.450 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.436 4.605 3.013 1.00 0.00 C ATOM 213 CZ PHE A 16 8.863 5.881 3.326 1.00 0.00 C ATOM 0 H PHE A 16 6.729 4.322 -3.127 1.00 0.00 H new ATOM 0 HA PHE A 16 8.037 6.436 -1.554 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.911 5.778 -0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.461 4.115 -0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.773 7.499 0.580 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.442 3.372 1.584 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.953 7.920 2.693 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.621 3.790 3.697 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.384 6.065 4.254 1.00 0.00 H new ATOM 223 N GLN A 17 9.969 4.903 -1.078 1.00 0.00 N ATOM 224 CA GLN A 17 11.176 4.086 -1.043 1.00 0.00 C ATOM 225 C GLN A 17 11.517 3.680 0.387 1.00 0.00 C ATOM 226 O GLN A 17 11.876 4.519 1.212 1.00 0.00 O ATOM 227 CB GLN A 17 12.350 4.846 -1.663 1.00 0.00 C ATOM 228 CG GLN A 17 12.504 4.611 -3.157 1.00 0.00 C ATOM 229 CD GLN A 17 13.094 5.807 -3.878 1.00 0.00 C ATOM 230 OE1 GLN A 17 13.123 6.916 -3.344 1.00 0.00 O ATOM 231 NE2 GLN A 17 13.569 5.588 -5.099 1.00 0.00 N ATOM 0 H GLN A 17 10.071 5.824 -0.652 1.00 0.00 H new ATOM 0 HA GLN A 17 10.990 3.183 -1.624 1.00 0.00 H new ATOM 0 HB2 GLN A 17 12.217 5.913 -1.483 1.00 0.00 H new ATOM 0 HB3 GLN A 17 13.270 4.550 -1.160 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.142 3.742 -3.320 1.00 0.00 H new ATOM 0 HG3 GLN A 17 11.530 4.377 -3.586 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.525 4.653 -5.503 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.978 6.355 -5.632 1.00 0.00 H new ATOM 240 N ALA A 18 11.401 2.388 0.674 1.00 0.00 N ATOM 241 CA ALA A 18 11.698 1.870 2.003 1.00 0.00 C ATOM 242 C ALA A 18 13.197 1.904 2.283 1.00 0.00 C ATOM 243 O ALA A 18 13.929 0.991 1.902 1.00 0.00 O ATOM 244 CB ALA A 18 11.164 0.453 2.150 1.00 0.00 C ATOM 0 H ALA A 18 11.103 1.680 0.003 1.00 0.00 H new ATOM 0 HA ALA A 18 11.203 2.510 2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.393 0.079 3.148 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.084 0.454 2.002 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.631 -0.191 1.405 1.00 0.00 H new ATOM 250 N ARG A 19 13.646 2.962 2.950 1.00 0.00 N ATOM 251 CA ARG A 19 15.058 3.115 3.279 1.00 0.00 C ATOM 252 C ARG A 19 15.630 1.815 3.836 1.00 0.00 C ATOM 253 O ARG A 19 16.785 1.475 3.581 1.00 0.00 O ATOM 254 CB ARG A 19 15.247 4.245 4.293 1.00 0.00 C ATOM 255 CG ARG A 19 14.606 5.557 3.871 1.00 0.00 C ATOM 256 CD ARG A 19 15.241 6.741 4.582 1.00 0.00 C ATOM 257 NE ARG A 19 15.152 7.966 3.792 1.00 0.00 N ATOM 258 CZ ARG A 19 14.030 8.660 3.637 1.00 0.00 C ATOM 259 NH1 ARG A 19 12.908 8.251 4.214 1.00 0.00 N ATOM 260 NH2 ARG A 19 14.028 9.765 2.902 1.00 0.00 N ATOM 0 H ARG A 19 13.052 3.726 3.273 1.00 0.00 H new ATOM 0 HA ARG A 19 15.594 3.364 2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.827 3.937 5.250 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.314 4.406 4.450 1.00 0.00 H new ATOM 0 HG2 ARG A 19 14.706 5.682 2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.539 5.529 4.091 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.749 6.893 5.543 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.288 6.520 4.791 1.00 0.00 H new ATOM 0 HE ARG A 19 15.997 8.307 3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.905 7.402 4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.048 8.786 4.093 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.889 10.082 2.455 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.166 10.297 2.784 1.00 0.00 H new ATOM 274 N GLN A 20 14.814 1.094 4.598 1.00 0.00 N ATOM 275 CA GLN A 20 15.241 -0.168 5.192 1.00 0.00 C ATOM 276 C GLN A 20 14.180 -1.246 4.999 1.00 0.00 C ATOM 277 O GLN A 20 13.095 -0.979 4.481 1.00 0.00 O ATOM 278 CB GLN A 20 15.531 0.018 6.683 1.00 0.00 C ATOM 279 CG GLN A 20 16.831 0.754 6.962 1.00 0.00 C ATOM 280 CD GLN A 20 18.019 -0.181 7.071 1.00 0.00 C ATOM 281 OE1 GLN A 20 17.915 -1.272 7.631 1.00 0.00 O ATOM 282 NE2 GLN A 20 19.158 0.243 6.534 1.00 0.00 N ATOM 0 H GLN A 20 13.855 1.361 4.819 1.00 0.00 H new ATOM 0 HA GLN A 20 16.154 -0.487 4.689 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.707 0.567 7.139 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.567 -0.960 7.163 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.013 1.476 6.166 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.732 1.319 7.889 1.00 0.00 H new ATOM 0 HE21 GLN A 20 19.199 1.155 6.079 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.991 -0.344 6.577 1.00 0.00 H new ATOM 291 N ASP A 21 14.500 -2.465 5.418 1.00 0.00 N ATOM 292 CA ASP A 21 13.574 -3.585 5.292 1.00 0.00 C ATOM 293 C ASP A 21 12.319 -3.349 6.126 1.00 0.00 C ATOM 294 O ASP A 21 11.206 -3.644 5.689 1.00 0.00 O ATOM 295 CB ASP A 21 14.252 -4.886 5.726 1.00 0.00 C ATOM 296 CG ASP A 21 15.076 -4.717 6.987 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.489 -4.757 8.089 1.00 0.00 O ATOM 298 OD2 ASP A 21 16.307 -4.547 6.872 1.00 0.00 O ATOM 0 H ASP A 21 15.394 -2.703 5.848 1.00 0.00 H new ATOM 0 HA ASP A 21 13.283 -3.667 4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.493 -5.650 5.891 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.894 -5.244 4.921 1.00 0.00 H new ATOM 303 N ASP A 22 12.505 -2.815 7.328 1.00 0.00 N ATOM 304 CA ASP A 22 11.388 -2.538 8.223 1.00 0.00 C ATOM 305 C ASP A 22 10.239 -1.876 7.470 1.00 0.00 C ATOM 306 O ASP A 22 9.087 -2.295 7.582 1.00 0.00 O ATOM 307 CB ASP A 22 11.841 -1.643 9.377 1.00 0.00 C ATOM 308 CG ASP A 22 12.665 -0.462 8.905 1.00 0.00 C ATOM 309 OD1 ASP A 22 12.066 0.570 8.535 1.00 0.00 O ATOM 310 OD2 ASP A 22 13.909 -0.569 8.905 1.00 0.00 O ATOM 0 H ASP A 22 13.419 -2.565 7.705 1.00 0.00 H new ATOM 0 HA ASP A 22 11.035 -3.487 8.627 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.966 -1.280 9.916 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.427 -2.233 10.082 1.00 0.00 H new ATOM 315 N GLU A 23 10.560 -0.838 6.703 1.00 0.00 N ATOM 316 CA GLU A 23 9.554 -0.117 5.933 1.00 0.00 C ATOM 317 C GLU A 23 9.120 -0.925 4.714 1.00 0.00 C ATOM 318 O GLU A 23 9.649 -2.005 4.449 1.00 0.00 O ATOM 319 CB GLU A 23 10.097 1.244 5.490 1.00 0.00 C ATOM 320 CG GLU A 23 10.099 2.287 6.595 1.00 0.00 C ATOM 321 CD GLU A 23 11.192 3.322 6.418 1.00 0.00 C ATOM 322 OE1 GLU A 23 12.372 2.926 6.311 1.00 0.00 O ATOM 323 OE2 GLU A 23 10.869 4.528 6.386 1.00 0.00 O ATOM 0 H GLU A 23 11.509 -0.478 6.599 1.00 0.00 H new ATOM 0 HA GLU A 23 8.685 0.037 6.573 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.114 1.117 5.120 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.498 1.611 4.656 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.131 2.787 6.619 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.226 1.791 7.557 1.00 0.00 H new ATOM 330 N LEU A 24 8.152 -0.394 3.975 1.00 0.00 N ATOM 331 CA LEU A 24 7.644 -1.065 2.783 1.00 0.00 C ATOM 332 C LEU A 24 7.607 -0.110 1.594 1.00 0.00 C ATOM 333 O LEU A 24 7.050 0.983 1.682 1.00 0.00 O ATOM 334 CB LEU A 24 6.245 -1.626 3.045 1.00 0.00 C ATOM 335 CG LEU A 24 5.860 -2.870 2.245 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.697 -3.592 2.908 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.509 -2.495 0.812 1.00 0.00 C ATOM 0 H LEU A 24 7.703 0.499 4.180 1.00 0.00 H new ATOM 0 HA LEU A 24 8.319 -1.887 2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.163 -1.861 4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.516 -0.843 2.834 1.00 0.00 H new ATOM 0 HG LEU A 24 6.716 -3.544 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.437 -4.475 2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.983 -3.894 3.915 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.837 -2.925 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.237 -3.393 0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.669 -1.801 0.813 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.369 -2.022 0.338 1.00 0.00 H new ATOM 349 N ASN A 25 8.202 -0.532 0.483 1.00 0.00 N ATOM 350 CA ASN A 25 8.235 0.286 -0.724 1.00 0.00 C ATOM 351 C ASN A 25 6.833 0.467 -1.297 1.00 0.00 C ATOM 352 O ASN A 25 5.926 -0.316 -1.008 1.00 0.00 O ATOM 353 CB ASN A 25 9.148 -0.353 -1.772 1.00 0.00 C ATOM 354 CG ASN A 25 8.967 0.260 -3.148 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.082 -0.140 -3.905 1.00 0.00 O ATOM 356 ND2 ASN A 25 9.806 1.235 -3.476 1.00 0.00 N ATOM 0 H ASN A 25 8.668 -1.435 0.394 1.00 0.00 H new ATOM 0 HA ASN A 25 8.629 1.267 -0.458 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.187 -0.241 -1.461 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.944 -1.422 -1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.733 1.686 -4.388 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.524 1.533 -2.816 1.00 0.00 H new ATOM 363 N LEU A 26 6.662 1.502 -2.112 1.00 0.00 N ATOM 364 CA LEU A 26 5.370 1.786 -2.727 1.00 0.00 C ATOM 365 C LEU A 26 5.550 2.417 -4.104 1.00 0.00 C ATOM 366 O LEU A 26 6.632 2.898 -4.440 1.00 0.00 O ATOM 367 CB LEU A 26 4.550 2.716 -1.831 1.00 0.00 C ATOM 368 CG LEU A 26 4.453 2.315 -0.358 1.00 0.00 C ATOM 369 CD1 LEU A 26 4.026 3.502 0.490 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.483 1.156 -0.184 1.00 0.00 C ATOM 0 H LEU A 26 7.402 2.158 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 26 4.837 0.843 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.981 3.715 -1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.540 2.781 -2.236 1.00 0.00 H new ATOM 0 HG LEU A 26 5.438 1.991 -0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.962 3.198 1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.758 4.303 0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.051 3.857 0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.426 0.884 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.495 1.453 -0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.832 0.300 -0.761 1.00 0.00 H new ATOM 382 N GLU A 27 4.482 2.413 -4.895 1.00 0.00 N ATOM 383 CA GLU A 27 4.523 2.986 -6.236 1.00 0.00 C ATOM 384 C GLU A 27 3.145 3.494 -6.652 1.00 0.00 C ATOM 385 O GLU A 27 2.123 2.891 -6.325 1.00 0.00 O ATOM 386 CB GLU A 27 5.022 1.949 -7.243 1.00 0.00 C ATOM 387 CG GLU A 27 4.634 2.259 -8.679 1.00 0.00 C ATOM 388 CD GLU A 27 5.429 1.451 -9.686 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.608 1.148 -9.406 1.00 0.00 O ATOM 390 OE2 GLU A 27 4.873 1.123 -10.755 1.00 0.00 O ATOM 0 H GLU A 27 3.578 2.020 -4.631 1.00 0.00 H new ATOM 0 HA GLU A 27 5.214 3.829 -6.222 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.108 1.882 -7.175 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.625 0.971 -6.971 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.571 2.058 -8.816 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.785 3.321 -8.871 1.00 0.00 H new ATOM 397 N LYS A 28 3.126 4.608 -7.376 1.00 0.00 N ATOM 398 CA LYS A 28 1.876 5.199 -7.839 1.00 0.00 C ATOM 399 C LYS A 28 0.978 4.143 -8.474 1.00 0.00 C ATOM 400 O LYS A 28 1.267 3.639 -9.559 1.00 0.00 O ATOM 401 CB LYS A 28 2.159 6.316 -8.846 1.00 0.00 C ATOM 402 CG LYS A 28 0.911 7.050 -9.306 1.00 0.00 C ATOM 403 CD LYS A 28 1.238 8.448 -9.804 1.00 0.00 C ATOM 404 CE LYS A 28 1.510 9.401 -8.650 1.00 0.00 C ATOM 405 NZ LYS A 28 1.910 10.753 -9.130 1.00 0.00 N ATOM 0 H LYS A 28 3.963 5.120 -7.655 1.00 0.00 H new ATOM 0 HA LYS A 28 1.359 5.619 -6.976 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.847 7.032 -8.398 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.662 5.892 -9.715 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.427 6.483 -10.101 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.200 7.113 -8.482 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.109 8.408 -10.457 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.408 8.826 -10.402 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.617 9.485 -8.030 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.299 8.992 -8.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.087 11.373 -8.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.776 10.677 -9.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.147 11.155 -9.711 1.00 0.00 H new ATOM 419 N GLY A 29 -0.114 3.813 -7.792 1.00 0.00 N ATOM 420 CA GLY A 29 -1.039 2.819 -8.306 1.00 0.00 C ATOM 421 C GLY A 29 -0.731 1.424 -7.801 1.00 0.00 C ATOM 422 O GLY A 29 -0.859 0.447 -8.538 1.00 0.00 O ATOM 0 H GLY A 29 -0.375 4.216 -6.892 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.055 3.090 -8.019 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.004 2.824 -9.395 1.00 0.00 H new ATOM 426 N ASP A 30 -0.321 1.330 -6.540 1.00 0.00 N ATOM 427 CA ASP A 30 0.007 0.044 -5.937 1.00 0.00 C ATOM 428 C ASP A 30 -0.988 -0.310 -4.836 1.00 0.00 C ATOM 429 O ASP A 30 -1.182 0.456 -3.892 1.00 0.00 O ATOM 430 CB ASP A 30 1.427 0.070 -5.369 1.00 0.00 C ATOM 431 CG ASP A 30 2.484 -0.106 -6.442 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.341 0.505 -7.521 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.453 -0.857 -6.202 1.00 0.00 O ATOM 0 H ASP A 30 -0.208 2.129 -5.916 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.051 -0.719 -6.714 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.591 1.016 -4.853 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.532 -0.721 -4.626 1.00 0.00 H new ATOM 438 N ILE A 31 -1.616 -1.474 -4.965 1.00 0.00 N ATOM 439 CA ILE A 31 -2.590 -1.929 -3.982 1.00 0.00 C ATOM 440 C ILE A 31 -1.914 -2.701 -2.854 1.00 0.00 C ATOM 441 O ILE A 31 -1.275 -3.727 -3.086 1.00 0.00 O ATOM 442 CB ILE A 31 -3.667 -2.821 -4.627 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.379 -2.067 -5.751 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.666 -3.288 -3.579 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.880 -0.700 -5.339 1.00 0.00 C ATOM 0 H ILE A 31 -1.467 -2.119 -5.741 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.066 -1.037 -3.574 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.182 -3.699 -5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.696 -1.956 -6.593 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.221 -2.664 -6.101 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.421 -3.917 -4.051 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.146 -3.859 -2.810 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.148 -2.422 -3.124 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.374 -0.223 -6.186 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.588 -0.805 -4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.039 -0.086 -5.017 1.00 0.00 H new ATOM 457 N VAL A 32 -2.062 -2.202 -1.631 1.00 0.00 N ATOM 458 CA VAL A 32 -1.468 -2.847 -0.466 1.00 0.00 C ATOM 459 C VAL A 32 -2.539 -3.471 0.422 1.00 0.00 C ATOM 460 O VAL A 32 -3.662 -2.972 0.501 1.00 0.00 O ATOM 461 CB VAL A 32 -0.642 -1.849 0.368 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.226 -2.586 1.376 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.207 -0.972 -0.539 1.00 0.00 C ATOM 0 H VAL A 32 -2.588 -1.354 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.808 -3.630 -0.839 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.329 -1.205 0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.802 -1.865 1.956 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.408 -3.167 2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.907 -3.255 0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.784 -0.273 0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.887 -1.598 -1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.440 -0.416 -1.217 1.00 0.00 H new ATOM 473 N ILE A 33 -2.183 -4.564 1.089 1.00 0.00 N ATOM 474 CA ILE A 33 -3.114 -5.255 1.973 1.00 0.00 C ATOM 475 C ILE A 33 -2.985 -4.752 3.407 1.00 0.00 C ATOM 476 O ILE A 33 -2.089 -5.167 4.143 1.00 0.00 O ATOM 477 CB ILE A 33 -2.884 -6.778 1.952 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.154 -7.336 0.554 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.772 -7.461 2.982 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.533 -8.695 0.316 1.00 0.00 C ATOM 0 H ILE A 33 -1.258 -4.990 1.034 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.118 -5.042 1.605 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.844 -6.978 2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.231 -7.406 0.401 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.771 -6.635 -0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.599 -8.537 2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.536 -7.080 3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.818 -7.256 2.753 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.765 -9.029 -0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.452 -8.627 0.437 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.934 -9.409 1.035 1.00 0.00 H new ATOM 492 N ILE A 34 -3.888 -3.859 3.799 1.00 0.00 N ATOM 493 CA ILE A 34 -3.877 -3.303 5.146 1.00 0.00 C ATOM 494 C ILE A 34 -4.000 -4.402 6.195 1.00 0.00 C ATOM 495 O ILE A 34 -5.083 -4.942 6.421 1.00 0.00 O ATOM 496 CB ILE A 34 -5.018 -2.288 5.345 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.830 -1.086 4.417 1.00 0.00 C ATOM 498 CG2 ILE A 34 -5.080 -1.839 6.797 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.009 -0.140 4.408 1.00 0.00 C ATOM 0 H ILE A 34 -4.636 -3.505 3.203 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.922 -2.792 5.269 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.962 -2.772 5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.938 -0.539 4.721 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.654 -1.444 3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.891 -1.122 6.922 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.258 -2.703 7.438 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.136 -1.370 7.074 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.806 0.688 3.729 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.900 -0.672 4.075 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.172 0.247 5.414 1.00 0.00 H new ATOM 511 N HIS A 35 -2.882 -4.728 6.837 1.00 0.00 N ATOM 512 CA HIS A 35 -2.864 -5.762 7.865 1.00 0.00 C ATOM 513 C HIS A 35 -3.205 -5.175 9.232 1.00 0.00 C ATOM 514 O HIS A 35 -4.084 -5.677 9.931 1.00 0.00 O ATOM 515 CB HIS A 35 -1.493 -6.438 7.916 1.00 0.00 C ATOM 516 CG HIS A 35 -1.379 -7.627 7.013 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.506 -8.926 7.459 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.148 -7.709 5.682 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.357 -9.755 6.442 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.140 -9.042 5.351 1.00 0.00 N ATOM 0 H HIS A 35 -1.977 -4.291 6.663 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.618 -6.506 7.609 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.728 -5.711 7.644 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.288 -6.749 8.940 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.998 -6.880 5.006 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.404 -10.833 6.493 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.991 -9.420 4.415 1.00 0.00 H new ATOM 529 N GLU A 36 -2.503 -4.109 9.604 1.00 0.00 N ATOM 530 CA GLU A 36 -2.732 -3.455 10.888 1.00 0.00 C ATOM 531 C GLU A 36 -2.399 -1.968 10.808 1.00 0.00 C ATOM 532 O GLU A 36 -1.350 -1.582 10.292 1.00 0.00 O ATOM 533 CB GLU A 36 -1.892 -4.119 11.980 1.00 0.00 C ATOM 534 CG GLU A 36 -2.407 -5.487 12.398 1.00 0.00 C ATOM 535 CD GLU A 36 -3.724 -5.411 13.145 1.00 0.00 C ATOM 536 OE1 GLU A 36 -4.784 -5.467 12.487 1.00 0.00 O ATOM 537 OE2 GLU A 36 -3.694 -5.296 14.388 1.00 0.00 O ATOM 0 H GLU A 36 -1.772 -3.680 9.036 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.788 -3.560 11.137 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.866 -4.219 11.627 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.866 -3.467 12.853 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.531 -6.110 11.513 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.663 -5.974 13.029 1.00 0.00 H new ATOM 544 N LYS A 37 -3.300 -1.138 11.322 1.00 0.00 N ATOM 545 CA LYS A 37 -3.104 0.307 11.311 1.00 0.00 C ATOM 546 C LYS A 37 -3.241 0.885 12.716 1.00 0.00 C ATOM 547 O LYS A 37 -3.783 1.976 12.899 1.00 0.00 O ATOM 548 CB LYS A 37 -4.113 0.972 10.373 1.00 0.00 C ATOM 549 CG LYS A 37 -4.226 0.291 9.020 1.00 0.00 C ATOM 550 CD LYS A 37 -5.306 0.929 8.163 1.00 0.00 C ATOM 551 CE LYS A 37 -6.697 0.524 8.626 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.745 0.917 7.644 1.00 0.00 N ATOM 0 H LYS A 37 -4.174 -1.441 11.752 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.095 0.509 10.951 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.093 0.977 10.851 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.826 2.013 10.224 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.269 0.348 8.502 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.450 -0.766 9.161 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.210 2.014 8.203 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.168 0.635 7.123 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.729 -0.555 8.779 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.909 0.989 9.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.669 0.959 8.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.517 1.851 7.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.782 0.216 6.877 1.00 0.00 H new ATOM 566 N LYS A 38 -2.747 0.149 13.705 1.00 0.00 N ATOM 567 CA LYS A 38 -2.812 0.590 15.094 1.00 0.00 C ATOM 568 C LYS A 38 -2.106 1.930 15.273 1.00 0.00 C ATOM 569 O LYS A 38 -2.304 2.616 16.275 1.00 0.00 O ATOM 570 CB LYS A 38 -2.181 -0.458 16.013 1.00 0.00 C ATOM 571 CG LYS A 38 -0.681 -0.609 15.823 1.00 0.00 C ATOM 572 CD LYS A 38 -0.355 -1.646 14.762 1.00 0.00 C ATOM 573 CE LYS A 38 0.997 -2.296 15.014 1.00 0.00 C ATOM 574 NZ LYS A 38 1.058 -2.950 16.350 1.00 0.00 N ATOM 0 H LYS A 38 -2.297 -0.756 13.571 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.861 0.714 15.361 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.382 -0.188 17.050 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.660 -1.421 15.835 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.251 0.351 15.539 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.221 -0.897 16.768 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.131 -2.411 14.749 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.356 -1.175 13.779 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.194 -3.036 14.238 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.781 -1.542 14.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.720 -3.751 16.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.384 -2.262 17.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.112 -3.294 16.612 1.00 0.00 H new ATOM 588 N GLU A 39 -1.284 2.296 14.295 1.00 0.00 N ATOM 589 CA GLU A 39 -0.549 3.555 14.346 1.00 0.00 C ATOM 590 C GLU A 39 -1.303 4.655 13.604 1.00 0.00 C ATOM 591 O GLU A 39 -2.099 4.379 12.707 1.00 0.00 O ATOM 592 CB GLU A 39 0.846 3.382 13.742 1.00 0.00 C ATOM 593 CG GLU A 39 1.901 2.970 14.756 1.00 0.00 C ATOM 594 CD GLU A 39 1.985 1.467 14.933 1.00 0.00 C ATOM 595 OE1 GLU A 39 2.195 0.762 13.923 1.00 0.00 O ATOM 596 OE2 GLU A 39 1.840 0.995 16.080 1.00 0.00 O ATOM 0 H GLU A 39 -1.110 1.739 13.458 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.451 3.847 15.392 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.800 2.632 12.952 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.149 4.319 13.275 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.872 3.349 14.439 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.676 3.433 15.717 1.00 0.00 H new ATOM 603 N GLU A 40 -1.046 5.902 13.987 1.00 0.00 N ATOM 604 CA GLU A 40 -1.702 7.043 13.359 1.00 0.00 C ATOM 605 C GLU A 40 -1.562 6.984 11.841 1.00 0.00 C ATOM 606 O GLU A 40 -2.554 6.910 11.118 1.00 0.00 O ATOM 607 CB GLU A 40 -1.110 8.352 13.886 1.00 0.00 C ATOM 608 CG GLU A 40 -1.560 9.579 13.111 1.00 0.00 C ATOM 609 CD GLU A 40 -2.912 10.094 13.567 1.00 0.00 C ATOM 610 OE1 GLU A 40 -3.890 9.320 13.513 1.00 0.00 O ATOM 611 OE2 GLU A 40 -2.991 11.270 13.979 1.00 0.00 O ATOM 0 H GLU A 40 -0.389 6.147 14.728 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.762 7.004 13.610 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.389 8.472 14.933 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.022 8.289 13.851 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.817 10.369 13.225 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.607 9.336 12.049 1.00 0.00 H new ATOM 618 N GLY A 41 -0.321 7.017 11.365 1.00 0.00 N ATOM 619 CA GLY A 41 -0.073 6.967 9.936 1.00 0.00 C ATOM 620 C GLY A 41 0.674 5.715 9.520 1.00 0.00 C ATOM 621 O GLY A 41 0.433 5.169 8.443 1.00 0.00 O ATOM 0 H GLY A 41 0.517 7.077 11.943 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.023 7.013 9.404 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.501 7.844 9.639 1.00 0.00 H new ATOM 625 N TRP A 42 1.582 5.259 10.375 1.00 0.00 N ATOM 626 CA TRP A 42 2.368 4.064 10.090 1.00 0.00 C ATOM 627 C TRP A 42 1.463 2.858 9.863 1.00 0.00 C ATOM 628 O TRP A 42 1.015 2.220 10.816 1.00 0.00 O ATOM 629 CB TRP A 42 3.338 3.780 11.238 1.00 0.00 C ATOM 630 CG TRP A 42 4.130 4.982 11.658 1.00 0.00 C ATOM 631 CD1 TRP A 42 3.774 5.912 12.592 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.409 5.383 11.156 1.00 0.00 C ATOM 633 NE1 TRP A 42 4.756 6.868 12.701 1.00 0.00 N ATOM 634 CE2 TRP A 42 5.770 6.566 11.831 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.286 4.858 10.203 1.00 0.00 C ATOM 636 CZ2 TRP A 42 6.968 7.229 11.582 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.475 5.518 9.957 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.808 6.693 10.644 1.00 0.00 C ATOM 0 H TRP A 42 1.792 5.698 11.271 1.00 0.00 H new ATOM 0 HA TRP A 42 2.938 4.244 9.178 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.777 3.406 12.094 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.024 2.989 10.937 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.856 5.899 13.161 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.733 7.672 13.328 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.039 3.953 9.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.226 8.135 12.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.160 5.121 9.222 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.745 7.185 10.429 1.00 0.00 H new ATOM 649 N TRP A 43 1.197 2.553 8.599 1.00 0.00 N ATOM 650 CA TRP A 43 0.345 1.422 8.248 1.00 0.00 C ATOM 651 C TRP A 43 1.178 0.174 7.982 1.00 0.00 C ATOM 652 O TRP A 43 2.279 0.255 7.437 1.00 0.00 O ATOM 653 CB TRP A 43 -0.502 1.758 7.020 1.00 0.00 C ATOM 654 CG TRP A 43 -1.694 2.610 7.334 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.874 3.393 8.439 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.873 2.763 6.536 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.093 4.023 8.376 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.725 3.654 7.218 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.291 2.235 5.312 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.969 4.027 6.714 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.526 2.606 4.813 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.352 3.495 5.513 1.00 0.00 C ATOM 0 H TRP A 43 1.559 3.073 7.799 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.315 1.221 9.092 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.121 2.273 6.288 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.839 0.831 6.556 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.162 3.501 9.244 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.467 4.662 9.078 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.661 1.549 4.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.608 4.711 7.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.859 2.204 3.868 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.311 3.766 5.096 1.00 0.00 H new ATOM 673 N PHE A 44 0.646 -0.981 8.368 1.00 0.00 N ATOM 674 CA PHE A 44 1.342 -2.247 8.171 1.00 0.00 C ATOM 675 C PHE A 44 0.551 -3.164 7.243 1.00 0.00 C ATOM 676 O PHE A 44 -0.653 -3.351 7.416 1.00 0.00 O ATOM 677 CB PHE A 44 1.575 -2.940 9.515 1.00 0.00 C ATOM 678 CG PHE A 44 2.381 -4.203 9.406 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.757 -4.152 9.254 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.762 -5.442 9.457 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.501 -5.313 9.154 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.501 -6.606 9.358 1.00 0.00 C ATOM 683 CZ PHE A 44 3.872 -6.541 9.205 1.00 0.00 C ATOM 0 H PHE A 44 -0.265 -1.066 8.819 1.00 0.00 H new ATOM 0 HA PHE A 44 2.306 -2.035 7.708 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.085 -2.250 10.187 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.611 -3.172 9.967 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.254 -3.194 9.213 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.690 -5.499 9.575 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.573 -5.259 9.036 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.007 -7.565 9.400 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.451 -7.449 9.125 1.00 0.00 H new ATOM 693 N GLY A 45 1.237 -3.734 6.257 1.00 0.00 N ATOM 694 CA GLY A 45 0.583 -4.624 5.316 1.00 0.00 C ATOM 695 C GLY A 45 1.519 -5.106 4.226 1.00 0.00 C ATOM 696 O GLY A 45 2.660 -4.651 4.133 1.00 0.00 O ATOM 0 H GLY A 45 2.234 -3.595 6.093 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.182 -5.484 5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.263 -4.109 4.862 1.00 0.00 H new ATOM 700 N SER A 46 1.039 -6.030 3.400 1.00 0.00 N ATOM 701 CA SER A 46 1.843 -6.577 2.314 1.00 0.00 C ATOM 702 C SER A 46 1.406 -6.002 0.971 1.00 0.00 C ATOM 703 O SER A 46 0.257 -6.164 0.557 1.00 0.00 O ATOM 704 CB SER A 46 1.733 -8.103 2.289 1.00 0.00 C ATOM 705 OG SER A 46 2.919 -8.692 1.785 1.00 0.00 O ATOM 0 H SER A 46 0.097 -6.416 3.462 1.00 0.00 H new ATOM 0 HA SER A 46 2.882 -6.297 2.488 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.539 -8.473 3.296 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.885 -8.399 1.671 1.00 0.00 H new ATOM 0 HG SER A 46 2.824 -9.667 1.781 1.00 0.00 H new ATOM 711 N LEU A 47 2.331 -5.330 0.293 1.00 0.00 N ATOM 712 CA LEU A 47 2.043 -4.730 -1.005 1.00 0.00 C ATOM 713 C LEU A 47 1.877 -5.803 -2.076 1.00 0.00 C ATOM 714 O LEU A 47 0.762 -6.104 -2.500 1.00 0.00 O ATOM 715 CB LEU A 47 3.161 -3.765 -1.402 1.00 0.00 C ATOM 716 CG LEU A 47 3.220 -3.377 -2.880 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.827 -3.068 -3.406 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.145 -2.186 -3.082 1.00 0.00 C ATOM 0 H LEU A 47 3.286 -5.187 0.621 1.00 0.00 H new ATOM 0 HA LEU A 47 1.107 -4.177 -0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.054 -2.855 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.116 -4.213 -1.126 1.00 0.00 H new ATOM 0 HG LEU A 47 3.620 -4.221 -3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.888 -2.794 -4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.193 -3.948 -3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.400 -2.240 -2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.175 -1.924 -4.140 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.775 -1.337 -2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.149 -2.443 -2.744 1.00 0.00 H new ATOM 730 N ASN A 48 2.995 -6.378 -2.508 1.00 0.00 N ATOM 731 CA ASN A 48 2.974 -7.419 -3.529 1.00 0.00 C ATOM 732 C ASN A 48 3.639 -8.694 -3.020 1.00 0.00 C ATOM 733 O ASN A 48 4.371 -9.359 -3.751 1.00 0.00 O ATOM 734 CB ASN A 48 3.680 -6.934 -4.797 1.00 0.00 C ATOM 735 CG ASN A 48 2.733 -6.238 -5.755 1.00 0.00 C ATOM 736 OD1 ASN A 48 1.602 -6.680 -5.959 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.192 -5.142 -6.350 1.00 0.00 N ATOM 0 H ASN A 48 3.926 -6.141 -2.167 1.00 0.00 H new ATOM 0 HA ASN A 48 1.933 -7.642 -3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.483 -6.250 -4.523 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.142 -7.783 -5.300 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.600 -4.631 -7.005 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.136 -4.811 -6.151 1.00 0.00 H new ATOM 744 N GLY A 49 3.378 -9.029 -1.760 1.00 0.00 N ATOM 745 CA GLY A 49 3.958 -10.223 -1.174 1.00 0.00 C ATOM 746 C GLY A 49 4.979 -9.904 -0.100 1.00 0.00 C ATOM 747 O GLY A 49 5.533 -10.807 0.528 1.00 0.00 O ATOM 0 H GLY A 49 2.775 -8.494 -1.135 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.165 -10.836 -0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.432 -10.815 -1.957 1.00 0.00 H new ATOM 751 N LYS A 50 5.230 -8.617 0.112 1.00 0.00 N ATOM 752 CA LYS A 50 6.192 -8.180 1.118 1.00 0.00 C ATOM 753 C LYS A 50 5.531 -7.260 2.139 1.00 0.00 C ATOM 754 O LYS A 50 5.017 -6.196 1.791 1.00 0.00 O ATOM 755 CB LYS A 50 7.366 -7.460 0.451 1.00 0.00 C ATOM 756 CG LYS A 50 8.379 -8.401 -0.177 1.00 0.00 C ATOM 757 CD LYS A 50 9.426 -8.847 0.831 1.00 0.00 C ATOM 758 CE LYS A 50 10.514 -7.798 1.004 1.00 0.00 C ATOM 759 NZ LYS A 50 11.561 -8.239 1.967 1.00 0.00 N ATOM 0 H LYS A 50 4.781 -7.857 -0.399 1.00 0.00 H new ATOM 0 HA LYS A 50 6.563 -9.063 1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.981 -6.789 -0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.870 -6.840 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.865 -9.274 -0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.868 -7.904 -1.015 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.949 -9.040 1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.873 -9.786 0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.974 -7.589 0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.068 -6.867 1.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.284 -7.497 2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.127 -8.414 2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.004 -9.114 1.621 1.00 0.00 H new ATOM 773 N LYS A 51 5.548 -7.675 3.401 1.00 0.00 N ATOM 774 CA LYS A 51 4.954 -6.887 4.474 1.00 0.00 C ATOM 775 C LYS A 51 5.967 -5.907 5.056 1.00 0.00 C ATOM 776 O LYS A 51 7.174 -6.135 4.991 1.00 0.00 O ATOM 777 CB LYS A 51 4.427 -7.807 5.578 1.00 0.00 C ATOM 778 CG LYS A 51 2.969 -8.196 5.401 1.00 0.00 C ATOM 779 CD LYS A 51 2.351 -8.656 6.711 1.00 0.00 C ATOM 780 CE LYS A 51 2.563 -10.145 6.935 1.00 0.00 C ATOM 781 NZ LYS A 51 1.495 -10.960 6.292 1.00 0.00 N ATOM 0 H LYS A 51 5.967 -8.553 3.706 1.00 0.00 H new ATOM 0 HA LYS A 51 4.124 -6.318 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.035 -8.711 5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.548 -7.311 6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.409 -7.345 5.013 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.891 -8.993 4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.789 -8.097 7.537 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.283 -8.436 6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.534 -10.438 6.535 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.583 -10.352 8.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.912 -11.825 5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.779 -11.216 7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.047 -10.408 5.532 1.00 0.00 H new ATOM 795 N GLY A 52 5.468 -4.814 5.626 1.00 0.00 N ATOM 796 CA GLY A 52 6.344 -3.817 6.212 1.00 0.00 C ATOM 797 C GLY A 52 5.586 -2.605 6.719 1.00 0.00 C ATOM 798 O GLY A 52 4.355 -2.595 6.731 1.00 0.00 O ATOM 0 H GLY A 52 4.473 -4.602 5.692 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.899 -4.265 7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.076 -3.499 5.469 1.00 0.00 H new ATOM 802 N HIS A 53 6.323 -1.582 7.139 1.00 0.00 N ATOM 803 CA HIS A 53 5.712 -0.360 7.651 1.00 0.00 C ATOM 804 C HIS A 53 5.753 0.748 6.603 1.00 0.00 C ATOM 805 O HIS A 53 6.827 1.206 6.211 1.00 0.00 O ATOM 806 CB HIS A 53 6.426 0.098 8.923 1.00 0.00 C ATOM 807 CG HIS A 53 6.231 -0.826 10.086 1.00 0.00 C ATOM 808 ND1 HIS A 53 7.202 -1.700 10.524 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.167 -1.006 10.903 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.744 -2.381 11.560 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.512 -1.978 11.811 1.00 0.00 N ATOM 0 H HIS A 53 7.343 -1.574 7.135 1.00 0.00 H new ATOM 0 HA HIS A 53 4.670 -0.575 7.886 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.493 0.190 8.718 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.067 1.091 9.194 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.223 -0.483 10.851 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.285 -3.138 12.108 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.913 -2.331 12.558 1.00 0.00 H new ATOM 820 N PHE A 54 4.578 1.174 6.153 1.00 0.00 N ATOM 821 CA PHE A 54 4.480 2.227 5.149 1.00 0.00 C ATOM 822 C PHE A 54 3.581 3.360 5.635 1.00 0.00 C ATOM 823 O PHE A 54 2.689 3.168 6.461 1.00 0.00 O ATOM 824 CB PHE A 54 3.938 1.659 3.835 1.00 0.00 C ATOM 825 CG PHE A 54 2.618 0.959 3.984 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.431 1.672 3.934 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.564 -0.412 4.174 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.214 1.031 4.070 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.350 -1.059 4.310 1.00 0.00 C ATOM 830 CZ PHE A 54 0.174 -0.336 4.259 1.00 0.00 C ATOM 0 H PHE A 54 3.680 0.806 6.468 1.00 0.00 H new ATOM 0 HA PHE A 54 5.480 2.627 4.979 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.831 2.470 3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.666 0.961 3.423 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.457 2.742 3.787 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.480 -0.982 4.216 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.704 1.598 4.028 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.321 -2.129 4.456 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.775 -0.839 4.367 1.00 0.00 H new ATOM 840 N PRO A 55 3.821 4.571 5.111 1.00 0.00 N ATOM 841 CA PRO A 55 3.045 5.760 5.477 1.00 0.00 C ATOM 842 C PRO A 55 1.617 5.705 4.946 1.00 0.00 C ATOM 843 O PRO A 55 1.360 5.137 3.885 1.00 0.00 O ATOM 844 CB PRO A 55 3.818 6.905 4.817 1.00 0.00 C ATOM 845 CG PRO A 55 4.534 6.270 3.675 1.00 0.00 C ATOM 846 CD PRO A 55 4.869 4.873 4.121 1.00 0.00 C ATOM 0 HA PRO A 55 2.943 5.864 6.557 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.145 7.691 4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.517 7.365 5.516 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.909 6.255 2.782 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.437 6.826 3.423 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.850 4.170 3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.865 4.819 4.561 1.00 0.00 H new ATOM 854 N ALA A 56 0.691 6.300 5.691 1.00 0.00 N ATOM 855 CA ALA A 56 -0.711 6.321 5.293 1.00 0.00 C ATOM 856 C ALA A 56 -0.989 7.462 4.319 1.00 0.00 C ATOM 857 O ALA A 56 -1.658 7.274 3.303 1.00 0.00 O ATOM 858 CB ALA A 56 -1.606 6.442 6.518 1.00 0.00 C ATOM 0 H ALA A 56 0.887 6.774 6.573 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.932 5.382 4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.650 6.457 6.206 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.436 5.591 7.178 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.373 7.365 7.049 1.00 0.00 H new ATOM 864 N ALA A 57 -0.471 8.644 4.637 1.00 0.00 N ATOM 865 CA ALA A 57 -0.663 9.814 3.789 1.00 0.00 C ATOM 866 C ALA A 57 -0.288 9.511 2.342 1.00 0.00 C ATOM 867 O ALA A 57 -0.661 10.245 1.427 1.00 0.00 O ATOM 868 CB ALA A 57 0.155 10.985 4.313 1.00 0.00 C ATOM 0 H ALA A 57 0.084 8.816 5.475 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.719 10.081 3.815 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.002 11.852 3.670 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.162 11.225 5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.212 10.718 4.317 1.00 0.00 H new ATOM 874 N TYR A 58 0.451 8.425 2.143 1.00 0.00 N ATOM 875 CA TYR A 58 0.879 8.027 0.807 1.00 0.00 C ATOM 876 C TYR A 58 -0.167 7.137 0.142 1.00 0.00 C ATOM 877 O TYR A 58 -0.344 7.171 -1.075 1.00 0.00 O ATOM 878 CB TYR A 58 2.220 7.294 0.876 1.00 0.00 C ATOM 879 CG TYR A 58 3.414 8.219 0.930 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.520 9.191 1.918 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.436 8.122 -0.006 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.609 10.039 1.971 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.530 8.965 0.040 1.00 0.00 C ATOM 884 CZ TYR A 58 5.612 9.922 1.031 1.00 0.00 C ATOM 885 OH TYR A 58 6.699 10.765 1.080 1.00 0.00 O ATOM 0 H TYR A 58 0.766 7.805 2.889 1.00 0.00 H new ATOM 0 HA TYR A 58 0.996 8.929 0.207 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.228 6.652 1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.314 6.644 0.006 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.738 9.285 2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.374 7.375 -0.783 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.675 10.790 2.744 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.316 8.875 -0.695 1.00 0.00 H new ATOM 0 HH TYR A 58 7.313 10.549 0.348 1.00 0.00 H new ATOM 895 N VAL A 59 -0.857 6.341 0.952 1.00 0.00 N ATOM 896 CA VAL A 59 -1.888 5.442 0.445 1.00 0.00 C ATOM 897 C VAL A 59 -3.278 5.912 0.859 1.00 0.00 C ATOM 898 O VAL A 59 -3.423 6.722 1.773 1.00 0.00 O ATOM 899 CB VAL A 59 -1.673 4.002 0.948 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.231 3.570 0.730 1.00 0.00 C ATOM 901 CG2 VAL A 59 -2.057 3.888 2.415 1.00 0.00 C ATOM 0 H VAL A 59 -0.721 6.300 1.962 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.813 5.454 -0.642 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.317 3.335 0.375 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.098 2.550 1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.005 3.612 -0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.435 4.238 1.276 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.899 2.864 2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.441 4.565 3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -3.107 4.153 2.538 1.00 0.00 H new ATOM 911 N GLU A 60 -4.297 5.396 0.179 1.00 0.00 N ATOM 912 CA GLU A 60 -5.677 5.763 0.477 1.00 0.00 C ATOM 913 C GLU A 60 -6.580 4.533 0.469 1.00 0.00 C ATOM 914 O GLU A 60 -6.671 3.823 -0.532 1.00 0.00 O ATOM 915 CB GLU A 60 -6.185 6.788 -0.539 1.00 0.00 C ATOM 916 CG GLU A 60 -7.670 7.086 -0.412 1.00 0.00 C ATOM 917 CD GLU A 60 -8.001 7.880 0.837 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.339 8.912 1.078 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.922 7.470 1.574 1.00 0.00 O ATOM 0 H GLU A 60 -4.193 4.724 -0.581 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.702 6.205 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.625 7.715 -0.418 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.981 6.422 -1.545 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.002 7.641 -1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.225 6.148 -0.400 1.00 0.00 H new ATOM 926 N GLU A 61 -7.246 4.288 1.594 1.00 0.00 N ATOM 927 CA GLU A 61 -8.141 3.144 1.717 1.00 0.00 C ATOM 928 C GLU A 61 -9.189 3.151 0.608 1.00 0.00 C ATOM 929 O GLU A 61 -9.755 4.195 0.279 1.00 0.00 O ATOM 930 CB GLU A 61 -8.829 3.151 3.084 1.00 0.00 C ATOM 931 CG GLU A 61 -9.211 1.767 3.581 1.00 0.00 C ATOM 932 CD GLU A 61 -10.321 1.804 4.614 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.311 2.532 4.395 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.199 1.103 5.640 1.00 0.00 O ATOM 0 H GLU A 61 -7.182 4.866 2.432 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.544 2.237 1.623 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.167 3.619 3.812 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.726 3.767 3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.527 1.156 2.736 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.334 1.285 4.013 1.00 0.00 H new ATOM 941 N LEU A 62 -9.443 1.980 0.035 1.00 0.00 N ATOM 942 CA LEU A 62 -10.423 1.849 -1.038 1.00 0.00 C ATOM 943 C LEU A 62 -11.411 0.727 -0.739 1.00 0.00 C ATOM 944 O LEU A 62 -11.086 -0.262 -0.082 1.00 0.00 O ATOM 945 CB LEU A 62 -9.718 1.583 -2.369 1.00 0.00 C ATOM 946 CG LEU A 62 -8.685 2.624 -2.802 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.817 2.080 -3.925 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.374 3.911 -3.234 1.00 0.00 C ATOM 0 H LEU A 62 -8.984 1.107 0.295 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.976 2.785 -1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.223 0.614 -2.308 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.475 1.506 -3.149 1.00 0.00 H new ATOM 0 HG LEU A 62 -8.043 2.847 -1.950 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.088 2.835 -4.220 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.296 1.187 -3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.444 1.828 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.624 4.641 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -10.040 3.704 -4.072 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.952 4.311 -2.401 1.00 0.00 H new ATOM 960 N PRO A 63 -12.648 0.880 -1.235 1.00 0.00 N ATOM 961 CA PRO A 63 -13.709 -0.112 -1.036 1.00 0.00 C ATOM 962 C PRO A 63 -13.452 -1.400 -1.812 1.00 0.00 C ATOM 963 O PRO A 63 -13.864 -2.481 -1.394 1.00 0.00 O ATOM 964 CB PRO A 63 -14.959 0.593 -1.569 1.00 0.00 C ATOM 965 CG PRO A 63 -14.443 1.586 -2.553 1.00 0.00 C ATOM 966 CD PRO A 63 -13.107 2.033 -2.027 1.00 0.00 C ATOM 0 HA PRO A 63 -13.788 -0.420 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.641 -0.114 -2.041 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.511 1.081 -0.766 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.344 1.140 -3.542 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -15.126 2.430 -2.651 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.414 2.266 -2.836 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.196 2.931 -1.415 1.00 0.00 H new