USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=7 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 Single : A 10 CYS SG : rot -7:sc= -2.29 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -142:sc= 0.616 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc=-0.00139 X(o=-0.0014,f=-0.14) USER MOD Single : A 25 ASN : amide:sc= -3.21 K(o=-3.2,f=-4.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.477 X(o=-0.48,f=0.021) USER MOD Single : A 37 LYS NZ :NH3+ -127:sc= -0.247 (180deg=-1.52) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -1.35 USER MOD Single : A 48 ASN : amide:sc=-0.00028 X(o=-0.00028,f=-0.017) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00755) USER MOD Single : A 51 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 -9.393 -7.878 6.121 1.00 0.00 N ATOM 60 CA GLY A 7 -8.317 -6.973 5.763 1.00 0.00 C ATOM 61 C GLY A 7 -8.785 -5.837 4.876 1.00 0.00 C ATOM 62 O GLY A 7 -9.651 -6.024 4.021 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.875 -6.562 6.671 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.533 -7.531 5.251 1.00 0.00 H new ATOM 66 N ARG A 8 -8.213 -4.654 5.080 1.00 0.00 N ATOM 67 CA ARG A 8 -8.579 -3.482 4.294 1.00 0.00 C ATOM 68 C ARG A 8 -7.619 -3.290 3.124 1.00 0.00 C ATOM 69 O ARG A 8 -6.505 -3.817 3.129 1.00 0.00 O ATOM 70 CB ARG A 8 -8.584 -2.232 5.175 1.00 0.00 C ATOM 71 CG ARG A 8 -9.756 -2.171 6.140 1.00 0.00 C ATOM 72 CD ARG A 8 -11.068 -1.931 5.409 1.00 0.00 C ATOM 73 NE ARG A 8 -11.709 -3.181 5.010 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.744 -3.243 4.179 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.251 -2.133 3.662 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.273 -4.419 3.864 1.00 0.00 N ATOM 0 H ARG A 8 -7.494 -4.482 5.783 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.581 -3.641 3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.654 -2.195 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.603 -1.348 4.537 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.816 -3.104 6.701 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.591 -1.374 6.865 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.743 -1.367 6.052 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.884 -1.320 4.525 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.342 -4.054 5.390 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.847 -1.228 3.902 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.046 -2.184 3.024 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.885 -5.275 4.260 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.068 -4.466 3.226 1.00 0.00 H new ATOM 90 N LEU A 9 -8.057 -2.534 2.124 1.00 0.00 N ATOM 91 CA LEU A 9 -7.236 -2.272 0.946 1.00 0.00 C ATOM 92 C LEU A 9 -6.962 -0.780 0.794 1.00 0.00 C ATOM 93 O LEU A 9 -7.649 0.051 1.390 1.00 0.00 O ATOM 94 CB LEU A 9 -7.926 -2.807 -0.310 1.00 0.00 C ATOM 95 CG LEU A 9 -7.955 -4.328 -0.465 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.542 -4.880 -0.573 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.692 -4.969 0.702 1.00 0.00 C ATOM 0 H LEU A 9 -8.976 -2.091 2.105 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.283 -2.785 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.953 -2.441 -0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.428 -2.383 -1.182 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.489 -4.571 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.582 -5.964 -0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.047 -4.445 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.983 -4.627 0.328 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.703 -6.052 0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.186 -4.718 1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.716 -4.597 0.734 1.00 0.00 H new ATOM 109 N CYS A 10 -5.958 -0.446 -0.008 1.00 0.00 N ATOM 110 CA CYS A 10 -5.594 0.947 -0.241 1.00 0.00 C ATOM 111 C CYS A 10 -4.725 1.082 -1.486 1.00 0.00 C ATOM 112 O CYS A 10 -4.056 0.133 -1.896 1.00 0.00 O ATOM 113 CB CYS A 10 -4.857 1.513 0.974 1.00 0.00 C ATOM 114 SG CYS A 10 -3.662 0.372 1.710 1.00 0.00 S ATOM 0 H CYS A 10 -5.381 -1.121 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.511 1.515 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.338 2.425 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.589 1.794 1.731 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.767 -0.793 1.142 1.00 0.00 H new ATOM 120 N LYS A 11 -4.740 2.267 -2.087 1.00 0.00 N ATOM 121 CA LYS A 11 -3.953 2.527 -3.286 1.00 0.00 C ATOM 122 C LYS A 11 -2.836 3.526 -2.999 1.00 0.00 C ATOM 123 O LYS A 11 -3.065 4.569 -2.388 1.00 0.00 O ATOM 124 CB LYS A 11 -4.852 3.060 -4.404 1.00 0.00 C ATOM 125 CG LYS A 11 -4.086 3.721 -5.538 1.00 0.00 C ATOM 126 CD LYS A 11 -4.871 3.681 -6.838 1.00 0.00 C ATOM 127 CE LYS A 11 -6.166 4.472 -6.734 1.00 0.00 C ATOM 128 NZ LYS A 11 -6.573 5.046 -8.046 1.00 0.00 N ATOM 0 H LYS A 11 -5.289 3.063 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.503 1.587 -3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.443 2.237 -4.807 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.554 3.780 -3.983 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.867 4.756 -5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.129 3.217 -5.674 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.260 4.086 -7.645 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.096 2.646 -7.096 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.958 3.824 -6.360 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.043 5.276 -6.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.460 5.577 -7.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.828 5.685 -8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.715 4.277 -8.732 1.00 0.00 H new ATOM 142 N ALA A 12 -1.628 3.199 -3.444 1.00 0.00 N ATOM 143 CA ALA A 12 -0.476 4.068 -3.237 1.00 0.00 C ATOM 144 C ALA A 12 -0.571 5.320 -4.103 1.00 0.00 C ATOM 145 O ALA A 12 -0.199 5.304 -5.278 1.00 0.00 O ATOM 146 CB ALA A 12 0.813 3.316 -3.533 1.00 0.00 C ATOM 0 H ALA A 12 -1.421 2.338 -3.951 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.470 4.379 -2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.665 3.977 -3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.893 2.455 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.806 2.976 -4.568 1.00 0.00 H new ATOM 152 N LEU A 13 -1.071 6.402 -3.517 1.00 0.00 N ATOM 153 CA LEU A 13 -1.215 7.663 -4.236 1.00 0.00 C ATOM 154 C LEU A 13 0.148 8.227 -4.627 1.00 0.00 C ATOM 155 O LEU A 13 0.259 9.016 -5.565 1.00 0.00 O ATOM 156 CB LEU A 13 -1.972 8.678 -3.378 1.00 0.00 C ATOM 157 CG LEU A 13 -3.377 8.268 -2.935 1.00 0.00 C ATOM 158 CD1 LEU A 13 -4.003 9.353 -2.073 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.252 7.973 -4.145 1.00 0.00 C ATOM 0 H LEU A 13 -1.383 6.432 -2.546 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.782 7.470 -5.147 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.378 8.886 -2.488 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.047 9.611 -3.936 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.299 7.359 -2.338 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.002 9.043 -1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.387 9.516 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.069 10.279 -2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.248 7.683 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.323 8.864 -4.768 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.812 7.160 -4.723 1.00 0.00 H new ATOM 171 N TYR A 14 1.182 7.814 -3.902 1.00 0.00 N ATOM 172 CA TYR A 14 2.538 8.278 -4.173 1.00 0.00 C ATOM 173 C TYR A 14 3.553 7.167 -3.923 1.00 0.00 C ATOM 174 O TYR A 14 3.390 6.355 -3.012 1.00 0.00 O ATOM 175 CB TYR A 14 2.867 9.491 -3.302 1.00 0.00 C ATOM 176 CG TYR A 14 1.735 10.488 -3.199 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.657 10.259 -2.353 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.744 11.659 -3.946 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.380 11.167 -2.256 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.712 12.573 -3.855 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.348 12.322 -3.008 1.00 0.00 C ATOM 182 OH TYR A 14 -1.378 13.230 -2.914 1.00 0.00 O ATOM 0 H TYR A 14 1.107 7.160 -3.123 1.00 0.00 H new ATOM 0 HA TYR A 14 2.594 8.567 -5.222 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.130 9.148 -2.301 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.745 9.992 -3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.629 9.356 -1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.572 11.859 -4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.211 10.973 -1.594 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.735 13.478 -4.443 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.200 13.989 -3.508 1.00 0.00 H new ATOM 192 N SER A 15 4.602 7.139 -4.738 1.00 0.00 N ATOM 193 CA SER A 15 5.644 6.126 -4.609 1.00 0.00 C ATOM 194 C SER A 15 6.521 6.402 -3.391 1.00 0.00 C ATOM 195 O SER A 15 6.950 7.533 -3.164 1.00 0.00 O ATOM 196 CB SER A 15 6.505 6.086 -5.873 1.00 0.00 C ATOM 197 OG SER A 15 5.704 6.168 -7.039 1.00 0.00 O ATOM 0 H SER A 15 4.754 7.806 -5.495 1.00 0.00 H new ATOM 0 HA SER A 15 5.161 5.158 -4.476 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.217 6.912 -5.858 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.086 5.164 -5.892 1.00 0.00 H new ATOM 0 HG SER A 15 6.076 5.585 -7.733 1.00 0.00 H new ATOM 203 N PHE A 16 6.782 5.359 -2.610 1.00 0.00 N ATOM 204 CA PHE A 16 7.607 5.487 -1.414 1.00 0.00 C ATOM 205 C PHE A 16 8.815 4.558 -1.485 1.00 0.00 C ATOM 206 O PHE A 16 8.750 3.484 -2.081 1.00 0.00 O ATOM 207 CB PHE A 16 6.782 5.175 -0.164 1.00 0.00 C ATOM 208 CG PHE A 16 7.559 5.302 1.115 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.920 6.549 1.601 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.930 4.175 1.830 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.635 6.669 2.778 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.645 4.289 3.007 1.00 0.00 C ATOM 213 CZ PHE A 16 8.999 5.538 3.481 1.00 0.00 C ATOM 0 H PHE A 16 6.434 4.416 -2.784 1.00 0.00 H new ATOM 0 HA PHE A 16 7.964 6.515 -1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.925 5.847 -0.127 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.389 4.161 -0.242 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.639 7.437 1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.657 3.196 1.463 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.909 7.646 3.147 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.927 3.403 3.556 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.559 5.629 4.400 1.00 0.00 H new ATOM 223 N GLN A 17 9.916 4.980 -0.871 1.00 0.00 N ATOM 224 CA GLN A 17 11.139 4.187 -0.865 1.00 0.00 C ATOM 225 C GLN A 17 11.458 3.690 0.541 1.00 0.00 C ATOM 226 O GLN A 17 11.761 4.479 1.435 1.00 0.00 O ATOM 227 CB GLN A 17 12.309 5.011 -1.406 1.00 0.00 C ATOM 228 CG GLN A 17 12.497 4.887 -2.909 1.00 0.00 C ATOM 229 CD GLN A 17 13.080 6.141 -3.529 1.00 0.00 C ATOM 230 OE1 GLN A 17 12.392 7.151 -3.681 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.356 6.084 -3.893 1.00 0.00 N ATOM 0 H GLN A 17 9.986 5.867 -0.371 1.00 0.00 H new ATOM 0 HA GLN A 17 10.985 3.322 -1.510 1.00 0.00 H new ATOM 0 HB2 GLN A 17 12.152 6.060 -1.153 1.00 0.00 H new ATOM 0 HB3 GLN A 17 13.225 4.697 -0.906 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.153 4.043 -3.121 1.00 0.00 H new ATOM 0 HG3 GLN A 17 11.536 4.669 -3.375 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.890 5.227 -3.749 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.802 6.897 -4.317 1.00 0.00 H new ATOM 240 N ALA A 18 11.389 2.376 0.729 1.00 0.00 N ATOM 241 CA ALA A 18 11.673 1.774 2.025 1.00 0.00 C ATOM 242 C ALA A 18 13.160 1.847 2.351 1.00 0.00 C ATOM 243 O ALA A 18 13.965 1.102 1.792 1.00 0.00 O ATOM 244 CB ALA A 18 11.195 0.329 2.052 1.00 0.00 C ATOM 0 H ALA A 18 11.139 1.708 -0.000 1.00 0.00 H new ATOM 0 HA ALA A 18 11.133 2.338 2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.414 -0.108 3.026 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.120 0.298 1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.708 -0.239 1.276 1.00 0.00 H new ATOM 250 N ARG A 19 13.519 2.750 3.258 1.00 0.00 N ATOM 251 CA ARG A 19 14.911 2.921 3.657 1.00 0.00 C ATOM 252 C ARG A 19 15.492 1.611 4.179 1.00 0.00 C ATOM 253 O ARG A 19 16.704 1.397 4.134 1.00 0.00 O ATOM 254 CB ARG A 19 15.026 4.006 4.730 1.00 0.00 C ATOM 255 CG ARG A 19 14.380 5.324 4.335 1.00 0.00 C ATOM 256 CD ARG A 19 14.152 6.216 5.545 1.00 0.00 C ATOM 257 NE ARG A 19 13.078 7.180 5.320 1.00 0.00 N ATOM 258 CZ ARG A 19 12.923 8.288 6.036 1.00 0.00 C ATOM 259 NH1 ARG A 19 13.769 8.572 7.017 1.00 0.00 N ATOM 260 NH2 ARG A 19 11.921 9.117 5.770 1.00 0.00 N ATOM 0 H ARG A 19 12.865 3.374 3.730 1.00 0.00 H new ATOM 0 HA ARG A 19 15.480 3.226 2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.564 3.646 5.650 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.080 4.179 4.949 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.015 5.840 3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.429 5.130 3.840 1.00 0.00 H new ATOM 0 HD2 ARG A 19 13.910 5.599 6.410 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.073 6.748 5.782 1.00 0.00 H new ATOM 0 HE ARG A 19 12.410 6.992 4.572 1.00 0.00 H new ATOM 0 HH11 ARG A 19 14.542 7.939 7.224 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.647 9.424 7.565 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.269 8.903 5.015 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.803 9.968 6.320 1.00 0.00 H new ATOM 274 N GLN A 20 14.621 0.738 4.673 1.00 0.00 N ATOM 275 CA GLN A 20 15.049 -0.551 5.205 1.00 0.00 C ATOM 276 C GLN A 20 13.930 -1.582 5.099 1.00 0.00 C ATOM 277 O GLN A 20 12.786 -1.242 4.795 1.00 0.00 O ATOM 278 CB GLN A 20 15.488 -0.405 6.663 1.00 0.00 C ATOM 279 CG GLN A 20 16.793 0.356 6.832 1.00 0.00 C ATOM 280 CD GLN A 20 17.454 0.091 8.170 1.00 0.00 C ATOM 281 OE1 GLN A 20 17.694 -1.058 8.540 1.00 0.00 O ATOM 282 NE2 GLN A 20 17.752 1.157 8.904 1.00 0.00 N ATOM 0 H GLN A 20 13.615 0.899 4.716 1.00 0.00 H new ATOM 0 HA GLN A 20 15.895 -0.898 4.612 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.704 0.107 7.220 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.596 -1.397 7.102 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.478 0.077 6.031 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.602 1.424 6.731 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.535 2.092 8.558 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.198 1.041 9.814 1.00 0.00 H new ATOM 291 N ASP A 21 14.267 -2.842 5.351 1.00 0.00 N ATOM 292 CA ASP A 21 13.291 -3.923 5.285 1.00 0.00 C ATOM 293 C ASP A 21 12.049 -3.584 6.105 1.00 0.00 C ATOM 294 O ASP A 21 10.922 -3.760 5.643 1.00 0.00 O ATOM 295 CB ASP A 21 13.909 -5.228 5.789 1.00 0.00 C ATOM 296 CG ASP A 21 13.950 -5.304 7.302 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.665 -4.485 7.917 1.00 0.00 O ATOM 298 OD2 ASP A 21 13.269 -6.182 7.872 1.00 0.00 O ATOM 0 H ASP A 21 15.209 -3.140 5.603 1.00 0.00 H new ATOM 0 HA ASP A 21 12.994 -4.049 4.244 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.337 -6.071 5.401 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.921 -5.322 5.396 1.00 0.00 H new ATOM 303 N ASP A 22 12.265 -3.100 7.323 1.00 0.00 N ATOM 304 CA ASP A 22 11.163 -2.737 8.207 1.00 0.00 C ATOM 305 C ASP A 22 10.071 -1.999 7.439 1.00 0.00 C ATOM 306 O ASP A 22 8.889 -2.317 7.565 1.00 0.00 O ATOM 307 CB ASP A 22 11.671 -1.867 9.358 1.00 0.00 C ATOM 308 CG ASP A 22 12.850 -1.004 8.955 1.00 0.00 C ATOM 309 OD1 ASP A 22 12.623 0.086 8.390 1.00 0.00 O ATOM 310 OD2 ASP A 22 14.001 -1.418 9.207 1.00 0.00 O ATOM 0 H ASP A 22 13.192 -2.950 7.721 1.00 0.00 H new ATOM 0 HA ASP A 22 10.739 -3.655 8.615 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.861 -1.229 9.712 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.961 -2.506 10.192 1.00 0.00 H new ATOM 315 N GLU A 23 10.475 -1.012 6.646 1.00 0.00 N ATOM 316 CA GLU A 23 9.529 -0.228 5.860 1.00 0.00 C ATOM 317 C GLU A 23 9.133 -0.971 4.587 1.00 0.00 C ATOM 318 O GLU A 23 9.772 -1.950 4.201 1.00 0.00 O ATOM 319 CB GLU A 23 10.133 1.132 5.503 1.00 0.00 C ATOM 320 CG GLU A 23 10.392 2.018 6.709 1.00 0.00 C ATOM 321 CD GLU A 23 9.158 2.784 7.147 1.00 0.00 C ATOM 322 OE1 GLU A 23 8.873 3.841 6.546 1.00 0.00 O ATOM 323 OE2 GLU A 23 8.479 2.326 8.089 1.00 0.00 O ATOM 0 H GLU A 23 11.450 -0.736 6.531 1.00 0.00 H new ATOM 0 HA GLU A 23 8.634 -0.073 6.463 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.071 0.975 4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.461 1.651 4.819 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.746 1.404 7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.188 2.724 6.472 1.00 0.00 H new ATOM 330 N LEU A 24 8.073 -0.499 3.940 1.00 0.00 N ATOM 331 CA LEU A 24 7.590 -1.118 2.710 1.00 0.00 C ATOM 332 C LEU A 24 7.577 -0.112 1.563 1.00 0.00 C ATOM 333 O LEU A 24 7.027 0.981 1.690 1.00 0.00 O ATOM 334 CB LEU A 24 6.185 -1.687 2.921 1.00 0.00 C ATOM 335 CG LEU A 24 5.824 -2.911 2.078 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.666 -3.669 2.708 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.482 -2.496 0.655 1.00 0.00 C ATOM 0 H LEU A 24 7.532 0.310 4.246 1.00 0.00 H new ATOM 0 HA LEU A 24 8.269 -1.930 2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.075 -1.950 3.973 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.461 -0.900 2.712 1.00 0.00 H new ATOM 0 HG LEU A 24 6.689 -3.573 2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.423 -4.537 2.095 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.948 -3.999 3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.796 -3.016 2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.228 -3.380 0.069 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.632 -1.813 0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.341 -1.997 0.205 1.00 0.00 H new ATOM 349 N ASN A 25 8.184 -0.492 0.444 1.00 0.00 N ATOM 350 CA ASN A 25 8.241 0.377 -0.727 1.00 0.00 C ATOM 351 C ASN A 25 6.873 0.482 -1.393 1.00 0.00 C ATOM 352 O ASN A 25 6.018 -0.389 -1.223 1.00 0.00 O ATOM 353 CB ASN A 25 9.270 -0.151 -1.729 1.00 0.00 C ATOM 354 CG ASN A 25 9.549 0.837 -2.845 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.695 1.089 -3.695 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.751 1.403 -2.847 1.00 0.00 N ATOM 0 H ASN A 25 8.643 -1.395 0.323 1.00 0.00 H new ATOM 0 HA ASN A 25 8.542 1.371 -0.397 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.200 -0.377 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.910 -1.086 -2.157 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.997 2.076 -3.573 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.428 1.164 -2.123 1.00 0.00 H new ATOM 363 N LEU A 26 6.672 1.553 -2.153 1.00 0.00 N ATOM 364 CA LEU A 26 5.407 1.773 -2.846 1.00 0.00 C ATOM 365 C LEU A 26 5.638 2.421 -4.207 1.00 0.00 C ATOM 366 O LEU A 26 6.698 2.991 -4.462 1.00 0.00 O ATOM 367 CB LEU A 26 4.485 2.651 -1.999 1.00 0.00 C ATOM 368 CG LEU A 26 4.300 2.223 -0.543 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.587 3.310 0.247 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.529 0.913 -0.467 1.00 0.00 C ATOM 0 H LEU A 26 7.368 2.283 -2.305 1.00 0.00 H new ATOM 0 HA LEU A 26 4.932 0.804 -3.002 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.875 3.669 -2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.505 2.679 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 26 5.285 2.069 -0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.464 2.987 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.177 4.226 0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.608 3.497 -0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.406 0.623 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.549 1.041 -0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.079 0.136 -0.997 1.00 0.00 H new ATOM 382 N GLU A 27 4.637 2.331 -5.077 1.00 0.00 N ATOM 383 CA GLU A 27 4.731 2.911 -6.412 1.00 0.00 C ATOM 384 C GLU A 27 3.370 3.412 -6.885 1.00 0.00 C ATOM 385 O GLU A 27 2.349 2.754 -6.683 1.00 0.00 O ATOM 386 CB GLU A 27 5.280 1.881 -7.402 1.00 0.00 C ATOM 387 CG GLU A 27 6.796 1.886 -7.506 1.00 0.00 C ATOM 388 CD GLU A 27 7.359 0.528 -7.878 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.764 -0.493 -7.474 1.00 0.00 O ATOM 390 OE2 GLU A 27 8.395 0.486 -8.574 1.00 0.00 O ATOM 0 H GLU A 27 3.752 1.862 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 27 5.414 3.759 -6.364 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.948 0.887 -7.101 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.856 2.074 -8.387 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.103 2.619 -8.252 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.221 2.203 -6.554 1.00 0.00 H new ATOM 397 N LYS A 28 3.363 4.581 -7.516 1.00 0.00 N ATOM 398 CA LYS A 28 2.128 5.172 -8.019 1.00 0.00 C ATOM 399 C LYS A 28 1.221 4.105 -8.624 1.00 0.00 C ATOM 400 O LYS A 28 1.527 3.539 -9.672 1.00 0.00 O ATOM 401 CB LYS A 28 2.442 6.244 -9.066 1.00 0.00 C ATOM 402 CG LYS A 28 1.264 7.149 -9.381 1.00 0.00 C ATOM 403 CD LYS A 28 1.237 8.366 -8.471 1.00 0.00 C ATOM 404 CE LYS A 28 -0.155 8.974 -8.395 1.00 0.00 C ATOM 405 NZ LYS A 28 -0.547 9.626 -9.676 1.00 0.00 N ATOM 0 H LYS A 28 4.199 5.138 -7.692 1.00 0.00 H new ATOM 0 HA LYS A 28 1.607 5.633 -7.180 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.273 6.854 -8.712 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.772 5.758 -9.984 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.320 7.472 -10.421 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.335 6.590 -9.270 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.566 8.082 -7.472 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.942 9.112 -8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.878 8.197 -8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.187 9.708 -7.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.502 10.028 -9.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.128 10.385 -9.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.541 8.921 -10.440 1.00 0.00 H new ATOM 419 N GLY A 29 0.103 3.837 -7.956 1.00 0.00 N ATOM 420 CA GLY A 29 -0.831 2.840 -8.444 1.00 0.00 C ATOM 421 C GLY A 29 -0.502 1.446 -7.949 1.00 0.00 C ATOM 422 O GLY A 29 -0.357 0.516 -8.743 1.00 0.00 O ATOM 0 H GLY A 29 -0.172 4.293 -7.086 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.840 3.106 -8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.827 2.846 -9.534 1.00 0.00 H new ATOM 426 N ASP A 30 -0.381 1.299 -6.634 1.00 0.00 N ATOM 427 CA ASP A 30 -0.065 0.008 -6.034 1.00 0.00 C ATOM 428 C ASP A 30 -1.033 -0.315 -4.900 1.00 0.00 C ATOM 429 O ASP A 30 -1.230 0.491 -3.991 1.00 0.00 O ATOM 430 CB ASP A 30 1.372 0.002 -5.512 1.00 0.00 C ATOM 431 CG ASP A 30 2.366 -0.467 -6.557 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.782 0.361 -7.393 1.00 0.00 O ATOM 433 OD2 ASP A 30 2.726 -1.663 -6.538 1.00 0.00 O ATOM 0 H ASP A 30 -0.497 2.058 -5.963 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.166 -0.757 -6.804 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.641 1.006 -5.184 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.435 -0.646 -4.638 1.00 0.00 H new ATOM 438 N ILE A 31 -1.634 -1.499 -4.962 1.00 0.00 N ATOM 439 CA ILE A 31 -2.581 -1.928 -3.940 1.00 0.00 C ATOM 440 C ILE A 31 -1.876 -2.688 -2.822 1.00 0.00 C ATOM 441 O ILE A 31 -1.268 -3.733 -3.054 1.00 0.00 O ATOM 442 CB ILE A 31 -3.686 -2.821 -4.536 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.456 -2.063 -5.619 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.630 -3.296 -3.441 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.658 -0.598 -5.304 1.00 0.00 C ATOM 0 H ILE A 31 -1.482 -2.177 -5.708 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.036 -1.025 -3.532 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.221 -3.695 -4.992 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.920 -2.152 -6.564 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.429 -2.534 -5.758 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.405 -3.926 -3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.070 -3.869 -2.701 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.091 -2.434 -2.959 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.211 -0.124 -6.115 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.220 -0.500 -4.376 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.688 -0.112 -5.194 1.00 0.00 H new ATOM 457 N VAL A 32 -1.963 -2.157 -1.606 1.00 0.00 N ATOM 458 CA VAL A 32 -1.337 -2.786 -0.450 1.00 0.00 C ATOM 459 C VAL A 32 -2.382 -3.393 0.479 1.00 0.00 C ATOM 460 O VAL A 32 -3.374 -2.748 0.819 1.00 0.00 O ATOM 461 CB VAL A 32 -0.483 -1.779 0.343 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.242 -2.475 1.485 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.504 -1.076 -0.576 1.00 0.00 C ATOM 0 H VAL A 32 -2.461 -1.292 -1.397 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.691 -3.577 -0.831 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.145 -1.026 0.770 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.840 -1.747 2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.487 -2.926 2.158 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.894 -3.251 1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.099 -0.368 0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.162 -1.813 -1.035 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.041 -0.542 -1.354 1.00 0.00 H new ATOM 473 N ILE A 33 -2.152 -4.637 0.886 1.00 0.00 N ATOM 474 CA ILE A 33 -3.073 -5.331 1.778 1.00 0.00 C ATOM 475 C ILE A 33 -2.926 -4.837 3.213 1.00 0.00 C ATOM 476 O ILE A 33 -1.940 -5.139 3.886 1.00 0.00 O ATOM 477 CB ILE A 33 -2.848 -6.854 1.745 1.00 0.00 C ATOM 478 CG1 ILE A 33 -2.913 -7.370 0.306 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.878 -7.560 2.614 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.094 -8.621 0.076 1.00 0.00 C ATOM 0 H ILE A 33 -1.336 -5.185 0.612 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.080 -5.113 1.423 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.856 -7.069 2.143 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.952 -7.573 0.048 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.564 -6.588 -0.368 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.706 -8.636 2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.788 -7.210 3.642 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.879 -7.341 2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.187 -8.930 -0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.047 -8.417 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.457 -9.418 0.725 1.00 0.00 H new ATOM 492 N ILE A 34 -3.914 -4.078 3.676 1.00 0.00 N ATOM 493 CA ILE A 34 -3.895 -3.544 5.032 1.00 0.00 C ATOM 494 C ILE A 34 -4.133 -4.647 6.059 1.00 0.00 C ATOM 495 O ILE A 34 -5.141 -5.352 6.007 1.00 0.00 O ATOM 496 CB ILE A 34 -4.958 -2.446 5.219 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.722 -1.303 4.230 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.938 -1.928 6.650 1.00 0.00 C ATOM 499 CD1 ILE A 34 -5.916 -0.389 4.067 1.00 0.00 C ATOM 0 H ILE A 34 -4.737 -3.819 3.132 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.907 -3.111 5.188 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.941 -2.875 5.022 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.867 -0.715 4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.460 -1.722 3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.695 -1.152 6.767 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.149 -2.748 7.337 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.955 -1.512 6.873 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.677 0.398 3.351 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.767 -0.964 3.703 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.165 0.059 5.029 1.00 0.00 H new ATOM 511 N HIS A 35 -3.198 -4.788 6.994 1.00 0.00 N ATOM 512 CA HIS A 35 -3.307 -5.803 8.036 1.00 0.00 C ATOM 513 C HIS A 35 -3.570 -5.161 9.394 1.00 0.00 C ATOM 514 O HIS A 35 -4.480 -5.567 10.116 1.00 0.00 O ATOM 515 CB HIS A 35 -2.030 -6.642 8.094 1.00 0.00 C ATOM 516 CG HIS A 35 -2.011 -7.772 7.111 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.798 -9.085 7.477 1.00 0.00 N ATOM 518 CD2 HIS A 35 -2.182 -7.781 5.769 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.836 -9.851 6.402 1.00 0.00 C ATOM 520 NE2 HIS A 35 -2.068 -9.085 5.352 1.00 0.00 N ATOM 0 H HIS A 35 -2.358 -4.213 7.051 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.148 -6.451 7.792 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.172 -5.996 7.909 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.915 -7.045 9.100 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.373 -6.923 5.142 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.700 -10.922 6.385 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.149 -9.409 4.388 1.00 0.00 H new ATOM 529 N GLU A 36 -2.767 -4.158 9.735 1.00 0.00 N ATOM 530 CA GLU A 36 -2.913 -3.462 11.008 1.00 0.00 C ATOM 531 C GLU A 36 -2.461 -2.009 10.889 1.00 0.00 C ATOM 532 O GLU A 36 -1.444 -1.712 10.261 1.00 0.00 O ATOM 533 CB GLU A 36 -2.107 -4.170 12.098 1.00 0.00 C ATOM 534 CG GLU A 36 -2.651 -5.541 12.464 1.00 0.00 C ATOM 535 CD GLU A 36 -3.944 -5.463 13.253 1.00 0.00 C ATOM 536 OE1 GLU A 36 -4.618 -4.414 13.188 1.00 0.00 O ATOM 537 OE2 GLU A 36 -4.282 -6.453 13.936 1.00 0.00 O ATOM 0 H GLU A 36 -2.009 -3.809 9.148 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.968 -3.475 11.280 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.075 -4.275 11.764 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.091 -3.545 12.991 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.819 -6.116 11.553 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.905 -6.080 13.048 1.00 0.00 H new ATOM 544 N LYS A 37 -3.225 -1.106 11.496 1.00 0.00 N ATOM 545 CA LYS A 37 -2.904 0.316 11.459 1.00 0.00 C ATOM 546 C LYS A 37 -3.030 0.937 12.847 1.00 0.00 C ATOM 547 O LYS A 37 -3.437 2.090 12.988 1.00 0.00 O ATOM 548 CB LYS A 37 -3.827 1.042 10.478 1.00 0.00 C ATOM 549 CG LYS A 37 -3.977 0.331 9.145 1.00 0.00 C ATOM 550 CD LYS A 37 -5.071 0.960 8.298 1.00 0.00 C ATOM 551 CE LYS A 37 -6.444 0.422 8.672 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.411 0.540 7.546 1.00 0.00 N ATOM 0 H LYS A 37 -4.070 -1.334 12.019 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.872 0.423 11.124 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.811 1.154 10.933 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.440 2.046 10.303 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.031 0.366 8.604 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.207 -0.721 9.316 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.056 2.042 8.427 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.876 0.762 7.244 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.356 -0.624 8.967 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.824 0.967 9.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.266 1.034 7.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.976 1.077 6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.668 -0.409 7.208 1.00 0.00 H new ATOM 566 N LYS A 38 -2.676 0.166 13.870 1.00 0.00 N ATOM 567 CA LYS A 38 -2.746 0.641 15.246 1.00 0.00 C ATOM 568 C LYS A 38 -1.808 1.824 15.462 1.00 0.00 C ATOM 569 O LYS A 38 -1.885 2.510 16.481 1.00 0.00 O ATOM 570 CB LYS A 38 -2.392 -0.489 16.216 1.00 0.00 C ATOM 571 CG LYS A 38 -0.929 -0.894 16.169 1.00 0.00 C ATOM 572 CD LYS A 38 -0.652 -1.852 15.023 1.00 0.00 C ATOM 573 CE LYS A 38 0.500 -2.791 15.348 1.00 0.00 C ATOM 574 NZ LYS A 38 1.823 -2.139 15.142 1.00 0.00 N ATOM 0 H LYS A 38 -2.338 -0.791 13.771 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.767 0.970 15.439 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.642 -0.178 17.230 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.009 -1.359 15.988 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.308 -0.005 16.059 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.650 -1.363 17.112 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.548 -2.434 14.809 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.418 -1.285 14.122 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.416 -3.124 16.383 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.432 -3.680 14.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.581 -2.812 15.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.914 -1.844 14.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.899 -1.305 15.759 1.00 0.00 H new ATOM 588 N GLU A 39 -0.925 2.057 14.497 1.00 0.00 N ATOM 589 CA GLU A 39 0.028 3.158 14.583 1.00 0.00 C ATOM 590 C GLU A 39 -0.557 4.431 13.978 1.00 0.00 C ATOM 591 O GLU A 39 -1.485 4.377 13.172 1.00 0.00 O ATOM 592 CB GLU A 39 1.330 2.792 13.868 1.00 0.00 C ATOM 593 CG GLU A 39 2.559 3.460 14.462 1.00 0.00 C ATOM 594 CD GLU A 39 2.681 3.235 15.956 1.00 0.00 C ATOM 595 OE1 GLU A 39 2.971 2.090 16.361 1.00 0.00 O ATOM 596 OE2 GLU A 39 2.486 4.203 16.720 1.00 0.00 O ATOM 0 H GLU A 39 -0.849 1.499 13.647 1.00 0.00 H new ATOM 0 HA GLU A 39 0.240 3.340 15.637 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.462 1.711 13.903 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.248 3.070 12.817 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.451 3.077 13.967 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.518 4.531 14.262 1.00 0.00 H new ATOM 603 N GLU A 40 -0.006 5.574 14.374 1.00 0.00 N ATOM 604 CA GLU A 40 -0.474 6.861 13.872 1.00 0.00 C ATOM 605 C GLU A 40 0.245 7.235 12.580 1.00 0.00 C ATOM 606 O GLU A 40 1.342 7.791 12.605 1.00 0.00 O ATOM 607 CB GLU A 40 -0.258 7.952 14.923 1.00 0.00 C ATOM 608 CG GLU A 40 -0.845 7.612 16.283 1.00 0.00 C ATOM 609 CD GLU A 40 -0.699 8.745 17.281 1.00 0.00 C ATOM 610 OE1 GLU A 40 -1.512 9.691 17.227 1.00 0.00 O ATOM 611 OE2 GLU A 40 0.228 8.684 18.115 1.00 0.00 O ATOM 0 H GLU A 40 0.764 5.635 15.040 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.540 6.774 13.662 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.811 8.132 15.033 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.703 8.881 14.567 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.901 7.368 16.168 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.353 6.722 16.675 1.00 0.00 H new ATOM 618 N GLY A 41 -0.382 6.924 11.449 1.00 0.00 N ATOM 619 CA GLY A 41 0.213 7.234 10.162 1.00 0.00 C ATOM 620 C GLY A 41 0.943 6.049 9.560 1.00 0.00 C ATOM 621 O GLY A 41 0.906 5.840 8.348 1.00 0.00 O ATOM 0 H GLY A 41 -1.291 6.463 11.401 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.566 7.564 9.475 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.909 8.065 10.278 1.00 0.00 H new ATOM 625 N TRP A 42 1.608 5.273 10.408 1.00 0.00 N ATOM 626 CA TRP A 42 2.351 4.104 9.953 1.00 0.00 C ATOM 627 C TRP A 42 1.429 2.900 9.796 1.00 0.00 C ATOM 628 O TRP A 42 0.969 2.326 10.783 1.00 0.00 O ATOM 629 CB TRP A 42 3.477 3.775 10.935 1.00 0.00 C ATOM 630 CG TRP A 42 4.356 4.949 11.245 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.101 5.951 12.137 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.631 5.242 10.662 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.140 6.850 12.144 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.091 6.437 11.249 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.428 4.611 9.704 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.313 7.012 10.906 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.640 5.183 9.365 1.00 0.00 C ATOM 638 CH2 TRP A 42 8.073 6.372 9.965 1.00 0.00 C ATOM 0 H TRP A 42 1.648 5.432 11.415 1.00 0.00 H new ATOM 0 HA TRP A 42 2.784 4.336 8.980 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.043 3.400 11.862 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.087 2.972 10.521 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.213 6.026 12.747 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.194 7.689 12.722 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.103 3.693 9.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.648 7.930 11.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.264 4.705 8.625 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.026 6.792 9.679 1.00 0.00 H new ATOM 649 N TRP A 43 1.163 2.523 8.551 1.00 0.00 N ATOM 650 CA TRP A 43 0.295 1.386 8.266 1.00 0.00 C ATOM 651 C TRP A 43 1.114 0.122 8.029 1.00 0.00 C ATOM 652 O TRP A 43 2.230 0.181 7.513 1.00 0.00 O ATOM 653 CB TRP A 43 -0.579 1.678 7.045 1.00 0.00 C ATOM 654 CG TRP A 43 -1.719 2.606 7.339 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.864 3.405 8.437 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.875 2.828 6.524 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.040 4.110 8.354 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.678 3.775 7.189 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.309 2.320 5.296 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.889 4.222 6.667 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.511 2.765 4.779 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.289 3.708 5.463 1.00 0.00 C ATOM 0 H TRP A 43 1.536 2.988 7.723 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.346 1.224 9.133 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.040 2.112 6.259 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.975 0.739 6.657 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.158 3.473 9.251 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.383 4.775 9.047 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.716 1.593 4.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.491 4.948 7.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.856 2.379 3.831 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.223 4.036 5.032 1.00 0.00 H new ATOM 673 N PHE A 44 0.553 -1.021 8.410 1.00 0.00 N ATOM 674 CA PHE A 44 1.232 -2.300 8.239 1.00 0.00 C ATOM 675 C PHE A 44 0.475 -3.192 7.259 1.00 0.00 C ATOM 676 O PHE A 44 -0.720 -3.434 7.420 1.00 0.00 O ATOM 677 CB PHE A 44 1.374 -3.010 9.587 1.00 0.00 C ATOM 678 CG PHE A 44 2.154 -4.292 9.510 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.519 -4.274 9.273 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.522 -5.514 9.675 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.240 -5.452 9.202 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.237 -6.694 9.606 1.00 0.00 C ATOM 683 CZ PHE A 44 3.598 -6.663 9.368 1.00 0.00 C ATOM 0 H PHE A 44 -0.370 -1.088 8.839 1.00 0.00 H new ATOM 0 HA PHE A 44 2.224 -2.104 7.832 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.863 -2.338 10.293 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.381 -3.221 9.984 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.026 -3.329 9.142 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.458 -5.544 9.860 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.304 -5.425 9.017 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.733 -7.640 9.738 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.158 -7.584 9.312 1.00 0.00 H new ATOM 693 N GLY A 45 1.181 -3.678 6.243 1.00 0.00 N ATOM 694 CA GLY A 45 0.561 -4.536 5.251 1.00 0.00 C ATOM 695 C GLY A 45 1.536 -4.987 4.182 1.00 0.00 C ATOM 696 O GLY A 45 2.683 -4.540 4.150 1.00 0.00 O ATOM 0 H GLY A 45 2.172 -3.493 6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.139 -5.411 5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.267 -4.004 4.782 1.00 0.00 H new ATOM 700 N SER A 46 1.081 -5.875 3.304 1.00 0.00 N ATOM 701 CA SER A 46 1.923 -6.390 2.231 1.00 0.00 C ATOM 702 C SER A 46 1.451 -5.875 0.875 1.00 0.00 C ATOM 703 O SER A 46 0.262 -5.926 0.557 1.00 0.00 O ATOM 704 CB SER A 46 1.917 -7.920 2.239 1.00 0.00 C ATOM 705 OG SER A 46 3.133 -8.438 1.730 1.00 0.00 O ATOM 0 H SER A 46 0.134 -6.253 3.315 1.00 0.00 H new ATOM 0 HA SER A 46 2.940 -6.037 2.400 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.762 -8.281 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.083 -8.286 1.640 1.00 0.00 H new ATOM 0 HG SER A 46 3.104 -9.417 1.748 1.00 0.00 H new ATOM 711 N LEU A 47 2.391 -5.379 0.078 1.00 0.00 N ATOM 712 CA LEU A 47 2.074 -4.854 -1.246 1.00 0.00 C ATOM 713 C LEU A 47 2.025 -5.975 -2.279 1.00 0.00 C ATOM 714 O LEU A 47 0.950 -6.389 -2.709 1.00 0.00 O ATOM 715 CB LEU A 47 3.107 -3.806 -1.662 1.00 0.00 C ATOM 716 CG LEU A 47 3.203 -3.516 -3.160 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.816 -3.350 -3.761 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.047 -2.274 -3.410 1.00 0.00 C ATOM 0 H LEU A 47 3.379 -5.329 0.325 1.00 0.00 H new ATOM 0 HA LEU A 47 1.091 -4.386 -1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.877 -2.874 -1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.087 -4.131 -1.312 1.00 0.00 H new ATOM 0 HG LEU A 47 3.688 -4.364 -3.645 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.904 -3.144 -4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.244 -4.266 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.305 -2.521 -3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.104 -2.083 -4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.591 -1.418 -2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.051 -2.431 -3.015 1.00 0.00 H new ATOM 730 N ASN A 48 3.198 -6.462 -2.671 1.00 0.00 N ATOM 731 CA ASN A 48 3.289 -7.537 -3.653 1.00 0.00 C ATOM 732 C ASN A 48 3.919 -8.783 -3.039 1.00 0.00 C ATOM 733 O ASN A 48 4.719 -9.466 -3.678 1.00 0.00 O ATOM 734 CB ASN A 48 4.106 -7.082 -4.864 1.00 0.00 C ATOM 735 CG ASN A 48 3.243 -6.450 -5.940 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.370 -7.102 -6.513 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.485 -5.175 -6.219 1.00 0.00 N ATOM 0 H ASN A 48 4.098 -6.130 -2.324 1.00 0.00 H new ATOM 0 HA ASN A 48 2.279 -7.785 -3.978 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.861 -6.366 -4.541 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.636 -7.937 -5.283 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.937 -4.696 -6.934 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.219 -4.674 -5.718 1.00 0.00 H new ATOM 744 N GLY A 49 3.553 -9.073 -1.794 1.00 0.00 N ATOM 745 CA GLY A 49 4.092 -10.236 -1.114 1.00 0.00 C ATOM 746 C GLY A 49 5.100 -9.867 -0.044 1.00 0.00 C ATOM 747 O GLY A 49 5.629 -10.737 0.647 1.00 0.00 O ATOM 0 H GLY A 49 2.893 -8.523 -1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.276 -10.799 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.566 -10.893 -1.844 1.00 0.00 H new ATOM 751 N LYS A 50 5.367 -8.573 0.093 1.00 0.00 N ATOM 752 CA LYS A 50 6.319 -8.089 1.086 1.00 0.00 C ATOM 753 C LYS A 50 5.626 -7.206 2.119 1.00 0.00 C ATOM 754 O LYS A 50 5.040 -6.178 1.779 1.00 0.00 O ATOM 755 CB LYS A 50 7.445 -7.308 0.406 1.00 0.00 C ATOM 756 CG LYS A 50 8.578 -8.187 -0.096 1.00 0.00 C ATOM 757 CD LYS A 50 9.586 -8.480 1.003 1.00 0.00 C ATOM 758 CE LYS A 50 10.489 -7.284 1.263 1.00 0.00 C ATOM 759 NZ LYS A 50 11.543 -7.148 0.220 1.00 0.00 N ATOM 0 H LYS A 50 4.937 -7.840 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 50 6.742 -8.953 1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.032 -6.748 -0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.846 -6.579 1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.171 -9.124 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.080 -7.695 -0.929 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.060 -8.746 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.192 -9.341 0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.888 -6.375 1.293 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.958 -7.389 2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.178 -6.363 0.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.090 -8.031 0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.098 -6.955 -0.700 1.00 0.00 H new ATOM 773 N LYS A 51 5.698 -7.613 3.382 1.00 0.00 N ATOM 774 CA LYS A 51 5.080 -6.858 4.466 1.00 0.00 C ATOM 775 C LYS A 51 6.059 -5.844 5.049 1.00 0.00 C ATOM 776 O LYS A 51 7.272 -6.042 5.005 1.00 0.00 O ATOM 777 CB LYS A 51 4.596 -7.806 5.565 1.00 0.00 C ATOM 778 CG LYS A 51 3.154 -8.251 5.393 1.00 0.00 C ATOM 779 CD LYS A 51 2.550 -8.708 6.710 1.00 0.00 C ATOM 780 CE LYS A 51 2.773 -10.195 6.939 1.00 0.00 C ATOM 781 NZ LYS A 51 1.855 -10.740 7.977 1.00 0.00 N ATOM 0 H LYS A 51 6.178 -8.462 3.680 1.00 0.00 H new ATOM 0 HA LYS A 51 4.225 -6.319 4.058 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.239 -8.686 5.583 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.702 -7.313 6.531 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.565 -7.429 4.987 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.107 -9.064 4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.992 -8.142 7.530 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.481 -8.494 6.715 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.623 -10.733 6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.806 -10.365 7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.038 -11.756 8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.015 -10.244 8.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.869 -10.601 7.676 1.00 0.00 H new ATOM 795 N GLY A 52 5.522 -4.758 5.598 1.00 0.00 N ATOM 796 CA GLY A 52 6.363 -3.730 6.184 1.00 0.00 C ATOM 797 C GLY A 52 5.579 -2.493 6.574 1.00 0.00 C ATOM 798 O GLY A 52 4.378 -2.405 6.321 1.00 0.00 O ATOM 0 H GLY A 52 4.520 -4.572 5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.863 -4.132 7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.142 -3.454 5.474 1.00 0.00 H new ATOM 802 N HIS A 53 6.260 -1.534 7.195 1.00 0.00 N ATOM 803 CA HIS A 53 5.619 -0.296 7.622 1.00 0.00 C ATOM 804 C HIS A 53 5.693 0.761 6.524 1.00 0.00 C ATOM 805 O HIS A 53 6.777 1.123 6.068 1.00 0.00 O ATOM 806 CB HIS A 53 6.279 0.230 8.897 1.00 0.00 C ATOM 807 CG HIS A 53 6.135 -0.690 10.070 1.00 0.00 C ATOM 808 ND1 HIS A 53 7.143 -1.529 10.496 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.094 -0.900 10.908 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.728 -2.216 11.545 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.487 -1.853 11.816 1.00 0.00 N ATOM 0 H HIS A 53 7.255 -1.591 7.413 1.00 0.00 H new ATOM 0 HA HIS A 53 4.570 -0.510 7.826 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.339 0.397 8.705 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.844 1.197 9.149 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.133 -0.410 10.870 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.305 -2.950 12.089 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.914 -2.220 12.576 1.00 0.00 H new ATOM 820 N PHE A 54 4.531 1.251 6.103 1.00 0.00 N ATOM 821 CA PHE A 54 4.464 2.265 5.057 1.00 0.00 C ATOM 822 C PHE A 54 3.614 3.451 5.504 1.00 0.00 C ATOM 823 O PHE A 54 2.735 3.331 6.357 1.00 0.00 O ATOM 824 CB PHE A 54 3.887 1.665 3.773 1.00 0.00 C ATOM 825 CG PHE A 54 2.596 0.926 3.983 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.392 1.609 4.032 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.588 -0.451 4.132 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.202 0.932 4.225 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.402 -1.134 4.324 1.00 0.00 C ATOM 830 CZ PHE A 54 0.207 -0.441 4.372 1.00 0.00 C ATOM 0 H PHE A 54 3.624 0.962 6.470 1.00 0.00 H new ATOM 0 HA PHE A 54 5.476 2.619 4.862 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.725 2.464 3.049 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.619 0.984 3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.383 2.683 3.918 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.519 -0.997 4.098 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.730 1.476 4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.409 -2.208 4.436 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.721 -0.972 4.524 1.00 0.00 H new ATOM 840 N PRO A 55 3.883 4.626 4.914 1.00 0.00 N ATOM 841 CA PRO A 55 3.155 5.857 5.235 1.00 0.00 C ATOM 842 C PRO A 55 1.714 5.825 4.737 1.00 0.00 C ATOM 843 O PRO A 55 1.456 5.521 3.573 1.00 0.00 O ATOM 844 CB PRO A 55 3.950 6.940 4.502 1.00 0.00 C ATOM 845 CG PRO A 55 4.619 6.225 3.379 1.00 0.00 C ATOM 846 CD PRO A 55 4.917 4.842 3.889 1.00 0.00 C ATOM 0 HA PRO A 55 3.080 6.018 6.310 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.296 7.730 4.134 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.679 7.411 5.162 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.974 6.187 2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.534 6.737 3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.856 4.099 3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.920 4.777 4.310 1.00 0.00 H new ATOM 854 N ALA A 56 0.779 6.141 5.626 1.00 0.00 N ATOM 855 CA ALA A 56 -0.636 6.151 5.276 1.00 0.00 C ATOM 856 C ALA A 56 -0.950 7.273 4.292 1.00 0.00 C ATOM 857 O ALA A 56 -1.632 7.059 3.290 1.00 0.00 O ATOM 858 CB ALA A 56 -1.489 6.291 6.528 1.00 0.00 C ATOM 0 H ALA A 56 0.976 6.394 6.594 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.872 5.203 4.793 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.543 6.297 6.251 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.294 5.453 7.197 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.242 7.224 7.034 1.00 0.00 H new ATOM 864 N ALA A 57 -0.449 8.468 4.584 1.00 0.00 N ATOM 865 CA ALA A 57 -0.675 9.623 3.724 1.00 0.00 C ATOM 866 C ALA A 57 -0.332 9.302 2.273 1.00 0.00 C ATOM 867 O ALA A 57 -0.742 10.014 1.356 1.00 0.00 O ATOM 868 CB ALA A 57 0.141 10.811 4.210 1.00 0.00 C ATOM 0 H ALA A 57 0.117 8.662 5.410 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.733 9.879 3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.038 11.666 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.154 11.063 5.229 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.201 10.556 4.192 1.00 0.00 H new ATOM 874 N TYR A 58 0.422 8.227 2.072 1.00 0.00 N ATOM 875 CA TYR A 58 0.822 7.814 0.732 1.00 0.00 C ATOM 876 C TYR A 58 -0.229 6.902 0.106 1.00 0.00 C ATOM 877 O TYR A 58 -0.451 6.931 -1.104 1.00 0.00 O ATOM 878 CB TYR A 58 2.172 7.097 0.779 1.00 0.00 C ATOM 879 CG TYR A 58 3.349 8.031 0.949 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.403 8.925 2.011 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.405 8.021 0.047 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.475 9.782 2.170 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.482 8.873 0.199 1.00 0.00 C ATOM 884 CZ TYR A 58 5.513 9.751 1.262 1.00 0.00 C ATOM 885 OH TYR A 58 6.583 10.602 1.416 1.00 0.00 O ATOM 0 H TYR A 58 0.768 7.626 2.820 1.00 0.00 H new ATOM 0 HA TYR A 58 0.914 8.709 0.116 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.165 6.381 1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.302 6.525 -0.140 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.593 8.951 2.725 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.384 7.336 -0.787 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.500 10.472 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.295 8.852 -0.511 1.00 0.00 H new ATOM 0 HH TYR A 58 7.227 10.452 0.693 1.00 0.00 H new ATOM 895 N VAL A 59 -0.875 6.094 0.941 1.00 0.00 N ATOM 896 CA VAL A 59 -1.905 5.175 0.472 1.00 0.00 C ATOM 897 C VAL A 59 -3.277 5.565 1.010 1.00 0.00 C ATOM 898 O VAL A 59 -3.420 5.901 2.185 1.00 0.00 O ATOM 899 CB VAL A 59 -1.595 3.725 0.890 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.193 3.330 0.451 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.759 3.558 2.393 1.00 0.00 C ATOM 0 H VAL A 59 -0.703 6.057 1.946 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.914 5.238 -0.616 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.305 3.063 0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.008 2.303 0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.115 3.409 -0.633 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.535 3.995 0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.536 2.528 2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.074 4.230 2.911 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.784 3.796 2.676 1.00 0.00 H new ATOM 911 N GLU A 60 -4.282 5.518 0.142 1.00 0.00 N ATOM 912 CA GLU A 60 -5.643 5.867 0.530 1.00 0.00 C ATOM 913 C GLU A 60 -6.532 4.628 0.574 1.00 0.00 C ATOM 914 O GLU A 60 -6.603 3.869 -0.392 1.00 0.00 O ATOM 915 CB GLU A 60 -6.228 6.893 -0.443 1.00 0.00 C ATOM 916 CG GLU A 60 -7.721 7.115 -0.269 1.00 0.00 C ATOM 917 CD GLU A 60 -8.044 8.008 0.914 1.00 0.00 C ATOM 918 OE1 GLU A 60 -8.002 7.512 2.059 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.340 9.201 0.694 1.00 0.00 O ATOM 0 H GLU A 60 -4.179 5.242 -0.834 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.607 6.303 1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.710 7.843 -0.311 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.035 6.564 -1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.127 7.561 -1.177 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.215 6.152 -0.138 1.00 0.00 H new ATOM 926 N GLU A 61 -7.207 4.430 1.702 1.00 0.00 N ATOM 927 CA GLU A 61 -8.090 3.282 1.872 1.00 0.00 C ATOM 928 C GLU A 61 -9.132 3.227 0.759 1.00 0.00 C ATOM 929 O GLU A 61 -9.706 4.249 0.379 1.00 0.00 O ATOM 930 CB GLU A 61 -8.785 3.342 3.234 1.00 0.00 C ATOM 931 CG GLU A 61 -9.202 1.981 3.765 1.00 0.00 C ATOM 932 CD GLU A 61 -10.309 2.072 4.797 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.174 2.962 4.663 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.310 1.252 5.739 1.00 0.00 O ATOM 0 H GLU A 61 -7.159 5.049 2.511 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.482 2.379 1.822 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.116 3.814 3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.667 3.978 3.155 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.534 1.358 2.935 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.337 1.487 4.208 1.00 0.00 H new ATOM 941 N LEU A 62 -9.372 2.028 0.239 1.00 0.00 N ATOM 942 CA LEU A 62 -10.345 1.839 -0.831 1.00 0.00 C ATOM 943 C LEU A 62 -11.361 0.764 -0.459 1.00 0.00 C ATOM 944 O LEU A 62 -11.075 -0.158 0.305 1.00 0.00 O ATOM 945 CB LEU A 62 -9.634 1.457 -2.131 1.00 0.00 C ATOM 946 CG LEU A 62 -8.611 2.464 -2.657 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.811 1.863 -3.803 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.303 3.745 -3.102 1.00 0.00 C ATOM 0 H LEU A 62 -8.906 1.172 0.541 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.876 2.780 -0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.130 0.503 -1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.389 1.300 -2.902 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.922 2.709 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.088 2.594 -4.165 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.285 0.975 -3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.486 1.589 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.559 4.450 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -10.015 3.517 -3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.831 4.186 -2.256 1.00 0.00 H new ATOM 960 N PRO A 63 -12.577 0.883 -1.013 1.00 0.00 N ATOM 961 CA PRO A 63 -13.660 -0.071 -0.756 1.00 0.00 C ATOM 962 C PRO A 63 -13.396 -1.433 -1.391 1.00 0.00 C ATOM 963 O PRO A 63 -12.386 -1.627 -2.067 1.00 0.00 O ATOM 964 CB PRO A 63 -14.878 0.592 -1.403 1.00 0.00 C ATOM 965 CG PRO A 63 -14.312 1.476 -2.460 1.00 0.00 C ATOM 966 CD PRO A 63 -12.988 1.956 -1.933 1.00 0.00 C ATOM 0 HA PRO A 63 -13.782 -0.272 0.308 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.554 -0.150 -1.828 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.451 1.164 -0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.186 0.933 -3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.978 2.314 -2.665 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.264 2.097 -2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.083 2.912 -1.418 1.00 0.00 H new