USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 488 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 8 GLN : amide:sc= 0.31 K(o=0.6,f=-0.2) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0.294 USER MOD Set 2.1: A 41 SER OG : rot -64:sc= 1.79 USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 0.817 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -157:sc= 1.22 (180deg=0) USER MOD Set 3.2: A 46 ASN : amide:sc= 0.954 K(o=2.2,f=-6.9!) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 12 SER OG : rot 151:sc= 1.05 USER MOD Single : A 13 ASN : amide:sc= -0.0684 K(o=-0.068,f=-1.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 160:sc= -0.119 (180deg=-0.839) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 58 GLN : amide:sc=-0.00059 K(o=-0.00059,f=-0.86) USER MOD Single : A 59 GLN : amide:sc= 0.657 K(o=0.66,f=-6.8!) USER MOD Single : A 60 TYR OH : rot 180:sc= -0.21 USER MOD Single : A 61 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.0019) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 130:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0.00357 USER MOD Single : A 83 SER OG : rot 168:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 4.146 -12.624 -4.409 1.00 0.00 N ATOM 64 CA GLN A 5 5.341 -11.827 -4.574 1.00 0.00 C ATOM 65 C GLN A 5 5.354 -10.713 -3.547 1.00 0.00 C ATOM 66 O GLN A 5 4.515 -9.816 -3.581 1.00 0.00 O ATOM 67 CB GLN A 5 5.421 -11.260 -5.992 1.00 0.00 C ATOM 68 CG GLN A 5 5.406 -12.336 -7.062 1.00 0.00 C ATOM 69 CD GLN A 5 5.565 -11.787 -8.466 1.00 0.00 C ATOM 70 OE1 GLN A 5 5.170 -10.657 -8.760 1.00 0.00 O ATOM 71 NE2 GLN A 5 6.143 -12.589 -9.346 1.00 0.00 N ATOM 0 HA GLN A 5 6.215 -12.460 -4.420 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.583 -10.582 -6.154 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.332 -10.670 -6.091 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.208 -13.047 -6.864 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.468 -12.888 -6.999 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.456 -13.517 -9.062 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.276 -12.279 -10.309 1.00 0.00 H new ATOM 80 N GLN A 6 6.283 -10.791 -2.614 1.00 0.00 N ATOM 81 CA GLN A 6 6.380 -9.797 -1.567 1.00 0.00 C ATOM 82 C GLN A 6 7.518 -8.830 -1.847 1.00 0.00 C ATOM 83 O GLN A 6 8.694 -9.201 -1.829 1.00 0.00 O ATOM 84 CB GLN A 6 6.549 -10.459 -0.201 1.00 0.00 C ATOM 85 CG GLN A 6 5.319 -11.230 0.250 1.00 0.00 C ATOM 86 CD GLN A 6 5.435 -11.733 1.674 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.528 -12.038 2.152 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.311 -11.817 2.366 1.00 0.00 N ATOM 0 H GLN A 6 6.981 -11.533 -2.561 1.00 0.00 H new ATOM 0 HA GLN A 6 5.450 -9.229 -1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.401 -11.137 -0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.781 -9.694 0.540 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.442 -10.588 0.166 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.160 -12.076 -0.418 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.425 -11.555 1.934 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.330 -12.144 3.332 1.00 0.00 H new ATOM 97 N LYS A 7 7.139 -7.596 -2.127 1.00 0.00 N ATOM 98 CA LYS A 7 8.088 -6.534 -2.410 1.00 0.00 C ATOM 99 C LYS A 7 8.000 -5.477 -1.321 1.00 0.00 C ATOM 100 O LYS A 7 6.917 -5.002 -1.005 1.00 0.00 O ATOM 101 CB LYS A 7 7.773 -5.903 -3.773 1.00 0.00 C ATOM 102 CG LYS A 7 8.550 -4.626 -4.071 1.00 0.00 C ATOM 103 CD LYS A 7 10.006 -4.904 -4.401 1.00 0.00 C ATOM 104 CE LYS A 7 10.144 -5.661 -5.711 1.00 0.00 C ATOM 105 NZ LYS A 7 11.566 -5.839 -6.098 1.00 0.00 N ATOM 0 H LYS A 7 6.163 -7.301 -2.165 1.00 0.00 H new ATOM 0 HA LYS A 7 9.097 -6.947 -2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.984 -6.633 -4.555 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.706 -5.684 -3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.083 -4.105 -4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.495 -3.960 -3.210 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.552 -3.963 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.459 -5.482 -3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.668 -6.637 -5.619 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.618 -5.123 -6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.630 -5.991 -7.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.105 -4.988 -5.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.960 -6.663 -5.601 1.00 0.00 H new ATOM 119 N GLN A 8 9.132 -5.132 -0.738 1.00 0.00 N ATOM 120 CA GLN A 8 9.150 -4.077 0.260 1.00 0.00 C ATOM 121 C GLN A 8 9.058 -2.722 -0.418 1.00 0.00 C ATOM 122 O GLN A 8 9.845 -2.393 -1.309 1.00 0.00 O ATOM 123 CB GLN A 8 10.390 -4.173 1.147 1.00 0.00 C ATOM 124 CG GLN A 8 10.381 -5.404 2.034 1.00 0.00 C ATOM 125 CD GLN A 8 11.395 -5.333 3.157 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.456 -4.721 3.023 1.00 0.00 O ATOM 127 NE2 GLN A 8 11.065 -5.947 4.281 1.00 0.00 N ATOM 0 H GLN A 8 10.038 -5.558 -0.933 1.00 0.00 H new ATOM 0 HA GLN A 8 8.283 -4.198 0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.281 -4.189 0.519 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.456 -3.281 1.770 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.385 -5.531 2.459 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.583 -6.285 1.425 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.176 -6.443 4.349 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.699 -5.925 5.079 1.00 0.00 H new ATOM 136 N VAL A 9 8.071 -1.950 -0.003 1.00 0.00 N ATOM 137 CA VAL A 9 7.757 -0.691 -0.649 1.00 0.00 C ATOM 138 C VAL A 9 7.590 0.423 0.372 1.00 0.00 C ATOM 139 O VAL A 9 7.464 0.173 1.573 1.00 0.00 O ATOM 140 CB VAL A 9 6.460 -0.798 -1.483 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.669 -1.678 -2.707 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.322 -1.339 -0.626 1.00 0.00 C ATOM 0 H VAL A 9 7.468 -2.177 0.787 1.00 0.00 H new ATOM 0 HA VAL A 9 8.593 -0.457 -1.308 1.00 0.00 H new ATOM 0 HB VAL A 9 6.194 0.201 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.741 -1.736 -3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.452 -1.251 -3.333 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.964 -2.678 -2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.415 -1.409 -1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.587 -2.328 -0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.149 -0.668 0.215 1.00 0.00 H new ATOM 152 N VAL A 10 7.607 1.647 -0.118 1.00 0.00 N ATOM 153 CA VAL A 10 7.358 2.811 0.708 1.00 0.00 C ATOM 154 C VAL A 10 5.936 3.303 0.489 1.00 0.00 C ATOM 155 O VAL A 10 5.527 3.534 -0.649 1.00 0.00 O ATOM 156 CB VAL A 10 8.315 3.971 0.361 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.206 5.089 1.387 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.747 3.484 0.246 1.00 0.00 C ATOM 0 H VAL A 10 7.793 1.862 -1.098 1.00 0.00 H new ATOM 0 HA VAL A 10 7.516 2.511 1.744 1.00 0.00 H new ATOM 0 HB VAL A 10 8.018 4.369 -0.609 1.00 0.00 H new ATOM 0 HG11 VAL A 10 8.890 5.895 1.121 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.185 5.470 1.403 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.465 4.704 2.373 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.398 4.323 0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.060 3.047 1.194 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.813 2.732 -0.540 1.00 0.00 H new ATOM 168 N VAL A 11 5.179 3.443 1.565 1.00 0.00 N ATOM 169 CA VAL A 11 3.891 4.109 1.490 1.00 0.00 C ATOM 170 C VAL A 11 4.138 5.603 1.339 1.00 0.00 C ATOM 171 O VAL A 11 4.317 6.313 2.327 1.00 0.00 O ATOM 172 CB VAL A 11 3.030 3.845 2.743 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.634 4.427 2.571 1.00 0.00 C ATOM 174 CG2 VAL A 11 2.960 2.355 3.039 1.00 0.00 C ATOM 0 H VAL A 11 5.432 3.107 2.494 1.00 0.00 H new ATOM 0 HA VAL A 11 3.341 3.715 0.635 1.00 0.00 H new ATOM 0 HB VAL A 11 3.501 4.341 3.592 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.044 4.229 3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.705 5.503 2.414 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.151 3.966 1.709 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.349 2.189 3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.516 1.836 2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.965 1.971 3.214 1.00 0.00 H new ATOM 184 N SER A 12 4.193 6.062 0.096 1.00 0.00 N ATOM 185 CA SER A 12 4.638 7.414 -0.204 1.00 0.00 C ATOM 186 C SER A 12 3.644 8.460 0.279 1.00 0.00 C ATOM 187 O SER A 12 4.033 9.447 0.908 1.00 0.00 O ATOM 188 CB SER A 12 4.884 7.557 -1.706 1.00 0.00 C ATOM 189 OG SER A 12 3.788 7.056 -2.452 1.00 0.00 O ATOM 0 H SER A 12 3.933 5.514 -0.724 1.00 0.00 H new ATOM 0 HA SER A 12 5.571 7.588 0.332 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.047 8.606 -1.953 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.792 7.020 -1.982 1.00 0.00 H new ATOM 0 HG SER A 12 3.724 7.537 -3.303 1.00 0.00 H new ATOM 195 N ASN A 13 2.370 8.244 -0.012 1.00 0.00 N ATOM 196 CA ASN A 13 1.328 9.170 0.403 1.00 0.00 C ATOM 197 C ASN A 13 -0.044 8.549 0.200 1.00 0.00 C ATOM 198 O ASN A 13 -0.236 7.722 -0.699 1.00 0.00 O ATOM 199 CB ASN A 13 1.427 10.481 -0.392 1.00 0.00 C ATOM 200 CG ASN A 13 0.502 11.563 0.141 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.203 11.609 1.334 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.057 12.451 -0.735 1.00 0.00 N ATOM 0 H ASN A 13 2.033 7.435 -0.534 1.00 0.00 H new ATOM 0 HA ASN A 13 1.466 9.387 1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.455 10.842 -0.363 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.187 10.286 -1.437 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.556 13.207 -0.429 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.327 12.379 -1.716 1.00 0.00 H new ATOM 209 N LYS A 14 -0.987 8.932 1.046 1.00 0.00 N ATOM 210 CA LYS A 14 -2.368 8.526 0.880 1.00 0.00 C ATOM 211 C LYS A 14 -3.086 9.570 0.036 1.00 0.00 C ATOM 212 O LYS A 14 -3.134 10.753 0.386 1.00 0.00 O ATOM 213 CB LYS A 14 -3.059 8.347 2.238 1.00 0.00 C ATOM 214 CG LYS A 14 -3.018 9.585 3.117 1.00 0.00 C ATOM 215 CD LYS A 14 -3.769 9.374 4.418 1.00 0.00 C ATOM 216 CE LYS A 14 -3.783 10.642 5.249 1.00 0.00 C ATOM 217 NZ LYS A 14 -4.493 10.460 6.541 1.00 0.00 N ATOM 0 H LYS A 14 -0.817 9.526 1.857 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.403 7.561 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.099 8.066 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.587 7.521 2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.981 9.844 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.452 10.428 2.579 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.792 9.063 4.205 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.302 8.568 4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.758 10.959 5.441 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.263 11.440 4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.477 11.353 7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.479 10.183 6.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.021 9.717 7.095 1.00 0.00 H new ATOM 231 N ARG A 15 -3.621 9.142 -1.089 1.00 0.00 N ATOM 232 CA ARG A 15 -4.197 10.067 -2.044 1.00 0.00 C ATOM 233 C ARG A 15 -5.705 9.921 -2.088 1.00 0.00 C ATOM 234 O ARG A 15 -6.236 8.820 -1.949 1.00 0.00 O ATOM 235 CB ARG A 15 -3.628 9.816 -3.443 1.00 0.00 C ATOM 236 CG ARG A 15 -2.117 9.663 -3.487 1.00 0.00 C ATOM 237 CD ARG A 15 -1.627 9.504 -4.917 1.00 0.00 C ATOM 238 NE ARG A 15 -0.215 9.129 -4.985 1.00 0.00 N ATOM 239 CZ ARG A 15 0.735 9.893 -5.517 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.441 11.105 -5.963 1.00 0.00 N ATOM 241 NH2 ARG A 15 1.985 9.453 -5.590 1.00 0.00 N ATOM 0 H ARG A 15 -3.669 8.161 -1.364 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.943 11.078 -1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.084 8.914 -3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.917 10.642 -4.093 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.646 10.535 -3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.818 8.796 -2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.226 8.746 -5.421 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.778 10.439 -5.456 1.00 0.00 H new ATOM 0 HE ARG A 15 0.058 8.225 -4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.515 11.454 -5.899 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.171 11.689 -6.371 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.221 8.525 -5.237 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.710 10.042 -5.999 1.00 0.00 H new ATOM 255 N GLU A 16 -6.389 11.035 -2.272 1.00 0.00 N ATOM 256 CA GLU A 16 -7.823 11.015 -2.484 1.00 0.00 C ATOM 257 C GLU A 16 -8.099 11.055 -3.980 1.00 0.00 C ATOM 258 O GLU A 16 -8.096 12.123 -4.593 1.00 0.00 O ATOM 259 CB GLU A 16 -8.476 12.210 -1.789 1.00 0.00 C ATOM 260 CG GLU A 16 -9.994 12.193 -1.827 1.00 0.00 C ATOM 261 CD GLU A 16 -10.591 13.484 -1.310 1.00 0.00 C ATOM 262 OE1 GLU A 16 -10.456 13.766 -0.101 1.00 0.00 O ATOM 263 OE2 GLU A 16 -11.194 14.226 -2.114 1.00 0.00 O ATOM 0 H GLU A 16 -5.973 11.966 -2.279 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.245 10.104 -2.060 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.149 12.236 -0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.121 13.128 -2.258 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.329 12.024 -2.850 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.362 11.359 -1.229 1.00 0.00 H new ATOM 270 N LYS A 17 -8.274 9.887 -4.577 1.00 0.00 N ATOM 271 CA LYS A 17 -8.504 9.799 -6.010 1.00 0.00 C ATOM 272 C LYS A 17 -9.982 9.600 -6.334 1.00 0.00 C ATOM 273 O LYS A 17 -10.544 8.528 -6.102 1.00 0.00 O ATOM 274 CB LYS A 17 -7.677 8.663 -6.611 1.00 0.00 C ATOM 275 CG LYS A 17 -6.184 8.947 -6.654 1.00 0.00 C ATOM 276 CD LYS A 17 -5.857 10.038 -7.662 1.00 0.00 C ATOM 277 CE LYS A 17 -4.365 10.326 -7.713 1.00 0.00 C ATOM 278 NZ LYS A 17 -4.021 11.280 -8.802 1.00 0.00 N ATOM 0 H LYS A 17 -8.261 8.989 -4.093 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.191 10.745 -6.452 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.848 7.756 -6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.029 8.466 -7.624 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.841 9.249 -5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.646 8.036 -6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.204 9.736 -8.650 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.395 10.949 -7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.041 10.735 -6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.820 9.394 -7.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.995 11.450 -8.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.307 10.879 -9.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.521 12.179 -8.647 1.00 0.00 H new ATOM 580 N ARG A 37 -12.284 8.793 -1.112 1.00 0.00 N ATOM 581 CA ARG A 37 -11.754 7.464 -1.370 1.00 0.00 C ATOM 582 C ARG A 37 -10.262 7.431 -1.096 1.00 0.00 C ATOM 583 O ARG A 37 -9.475 8.074 -1.792 1.00 0.00 O ATOM 584 CB ARG A 37 -12.046 7.023 -2.806 1.00 0.00 C ATOM 585 CG ARG A 37 -13.469 6.530 -3.009 1.00 0.00 C ATOM 586 CD ARG A 37 -13.717 6.125 -4.451 1.00 0.00 C ATOM 587 NE ARG A 37 -14.996 5.433 -4.616 1.00 0.00 N ATOM 588 CZ ARG A 37 -15.807 5.600 -5.660 1.00 0.00 C ATOM 589 NH1 ARG A 37 -15.499 6.477 -6.610 1.00 0.00 N ATOM 590 NH2 ARG A 37 -16.925 4.894 -5.751 1.00 0.00 N ATOM 0 HA ARG A 37 -12.250 6.764 -0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.860 7.859 -3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.352 6.230 -3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.658 5.680 -2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.171 7.314 -2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.701 7.012 -5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.908 5.477 -4.789 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.285 4.782 -3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.641 7.024 -6.541 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.121 6.603 -7.408 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.165 4.223 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.545 5.022 -6.550 1.00 0.00 H new ATOM 604 N TYR A 38 -9.885 6.692 -0.065 1.00 0.00 N ATOM 605 CA TYR A 38 -8.498 6.609 0.344 1.00 0.00 C ATOM 606 C TYR A 38 -7.756 5.587 -0.502 1.00 0.00 C ATOM 607 O TYR A 38 -8.108 4.407 -0.527 1.00 0.00 O ATOM 608 CB TYR A 38 -8.387 6.226 1.822 1.00 0.00 C ATOM 609 CG TYR A 38 -9.273 7.035 2.743 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.154 8.417 2.827 1.00 0.00 C ATOM 611 CD2 TYR A 38 -10.221 6.408 3.540 1.00 0.00 C ATOM 612 CE1 TYR A 38 -9.959 9.151 3.678 1.00 0.00 C ATOM 613 CE2 TYR A 38 -11.031 7.134 4.390 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.897 8.504 4.457 1.00 0.00 C ATOM 615 OH TYR A 38 -11.695 9.227 5.316 1.00 0.00 O ATOM 0 H TYR A 38 -10.526 6.140 0.504 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.047 7.591 0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.637 5.171 1.931 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.351 6.343 2.139 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.421 8.925 2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.327 5.334 3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.855 10.225 3.733 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.767 6.631 5.000 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.301 8.619 5.789 1.00 0.00 H new ATOM 625 N GLU A 39 -6.754 6.054 -1.212 1.00 0.00 N ATOM 626 CA GLU A 39 -5.864 5.171 -1.934 1.00 0.00 C ATOM 627 C GLU A 39 -4.440 5.403 -1.463 1.00 0.00 C ATOM 628 O GLU A 39 -4.066 6.527 -1.139 1.00 0.00 O ATOM 629 CB GLU A 39 -5.952 5.398 -3.441 1.00 0.00 C ATOM 630 CG GLU A 39 -7.269 4.972 -4.064 1.00 0.00 C ATOM 631 CD GLU A 39 -7.132 4.666 -5.544 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.152 5.604 -6.363 1.00 0.00 O ATOM 633 OE2 GLU A 39 -7.014 3.474 -5.897 1.00 0.00 O ATOM 0 H GLU A 39 -6.534 7.046 -1.306 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.163 4.142 -1.733 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.793 6.457 -3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.142 4.854 -3.926 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.645 4.090 -3.546 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.007 5.762 -3.925 1.00 0.00 H new ATOM 640 N ALA A 40 -3.653 4.350 -1.412 1.00 0.00 N ATOM 641 CA ALA A 40 -2.273 4.472 -0.982 1.00 0.00 C ATOM 642 C ALA A 40 -1.334 4.055 -2.096 1.00 0.00 C ATOM 643 O ALA A 40 -1.534 3.019 -2.730 1.00 0.00 O ATOM 644 CB ALA A 40 -2.024 3.638 0.263 1.00 0.00 C ATOM 0 H ALA A 40 -3.941 3.404 -1.661 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.080 5.517 -0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.983 3.743 0.569 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.675 3.981 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.235 2.591 0.047 1.00 0.00 H new ATOM 650 N SER A 41 -0.320 4.870 -2.337 1.00 0.00 N ATOM 651 CA SER A 41 0.668 4.559 -3.350 1.00 0.00 C ATOM 652 C SER A 41 1.864 3.857 -2.718 1.00 0.00 C ATOM 653 O SER A 41 2.474 4.364 -1.773 1.00 0.00 O ATOM 654 CB SER A 41 1.120 5.838 -4.057 1.00 0.00 C ATOM 655 OG SER A 41 0.016 6.505 -4.648 1.00 0.00 O ATOM 0 H SER A 41 -0.162 5.749 -1.845 1.00 0.00 H new ATOM 0 HA SER A 41 0.218 3.893 -4.086 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.610 6.500 -3.343 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.856 5.594 -4.823 1.00 0.00 H new ATOM 0 HG SER A 41 -0.365 5.943 -5.355 1.00 0.00 H new ATOM 661 N PHE A 42 2.171 2.682 -3.238 1.00 0.00 N ATOM 662 CA PHE A 42 3.303 1.909 -2.764 1.00 0.00 C ATOM 663 C PHE A 42 4.460 2.035 -3.743 1.00 0.00 C ATOM 664 O PHE A 42 4.386 1.572 -4.883 1.00 0.00 O ATOM 665 CB PHE A 42 2.902 0.442 -2.592 1.00 0.00 C ATOM 666 CG PHE A 42 1.782 0.250 -1.609 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.027 0.274 -0.247 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.483 0.051 -2.049 1.00 0.00 C ATOM 669 CE1 PHE A 42 0.999 0.109 0.659 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.550 -0.117 -1.147 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.291 -0.088 0.210 1.00 0.00 C ATOM 0 H PHE A 42 1.647 2.241 -3.994 1.00 0.00 H new ATOM 0 HA PHE A 42 3.621 2.296 -1.796 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.603 0.037 -3.559 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.769 -0.130 -2.262 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.035 0.424 0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.276 0.027 -3.109 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.204 0.134 1.719 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.558 -0.271 -1.502 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.096 -0.219 0.918 1.00 0.00 H new ATOM 681 N LYS A 43 5.511 2.693 -3.286 1.00 0.00 N ATOM 682 CA LYS A 43 6.667 2.991 -4.113 1.00 0.00 C ATOM 683 C LYS A 43 7.787 1.989 -3.842 1.00 0.00 C ATOM 684 O LYS A 43 8.292 1.906 -2.724 1.00 0.00 O ATOM 685 CB LYS A 43 7.132 4.415 -3.815 1.00 0.00 C ATOM 686 CG LYS A 43 8.229 4.932 -4.728 1.00 0.00 C ATOM 687 CD LYS A 43 8.537 6.386 -4.418 1.00 0.00 C ATOM 688 CE LYS A 43 9.589 6.953 -5.351 1.00 0.00 C ATOM 689 NZ LYS A 43 9.829 8.394 -5.089 1.00 0.00 N ATOM 0 H LYS A 43 5.587 3.037 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 43 6.397 2.912 -5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.275 5.084 -3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.486 4.458 -2.785 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.128 4.329 -4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.921 4.833 -5.769 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.624 6.976 -4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.881 6.472 -3.387 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.520 6.400 -5.230 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.271 6.818 -6.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.554 8.750 -5.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.945 8.924 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.156 8.519 -4.110 1.00 0.00 H new ATOM 703 N PRO A 44 8.179 1.208 -4.861 1.00 0.00 N ATOM 704 CA PRO A 44 9.214 0.176 -4.721 1.00 0.00 C ATOM 705 C PRO A 44 10.574 0.758 -4.338 1.00 0.00 C ATOM 706 O PRO A 44 11.008 1.770 -4.893 1.00 0.00 O ATOM 707 CB PRO A 44 9.278 -0.472 -6.111 1.00 0.00 C ATOM 708 CG PRO A 44 8.005 -0.083 -6.781 1.00 0.00 C ATOM 709 CD PRO A 44 7.648 1.267 -6.229 1.00 0.00 C ATOM 0 HA PRO A 44 8.973 -0.527 -3.924 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.143 -0.117 -6.672 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.369 -1.556 -6.037 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.129 -0.043 -7.863 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.218 -0.809 -6.577 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.102 2.073 -6.805 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.571 1.436 -6.238 1.00 0.00 H new ATOM 717 N LEU A 45 11.239 0.102 -3.392 1.00 0.00 N ATOM 718 CA LEU A 45 12.536 0.556 -2.895 1.00 0.00 C ATOM 719 C LEU A 45 13.602 0.538 -3.988 1.00 0.00 C ATOM 720 O LEU A 45 14.485 1.394 -4.016 1.00 0.00 O ATOM 721 CB LEU A 45 12.979 -0.314 -1.717 1.00 0.00 C ATOM 722 CG LEU A 45 12.145 -0.151 -0.446 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.524 -1.201 0.583 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.330 1.242 0.131 1.00 0.00 C ATOM 0 H LEU A 45 10.899 -0.752 -2.951 1.00 0.00 H new ATOM 0 HA LEU A 45 12.420 1.588 -2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 45 12.946 -1.359 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.018 -0.083 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 45 11.095 -0.287 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 45 11.919 -1.067 1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.347 -2.195 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.579 -1.096 0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.730 1.344 1.036 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.381 1.399 0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.011 1.984 -0.601 1.00 0.00 H new ATOM 736 N ASN A 46 13.510 -0.423 -4.897 1.00 0.00 N ATOM 737 CA ASN A 46 14.493 -0.546 -5.971 1.00 0.00 C ATOM 738 C ASN A 46 14.033 0.182 -7.223 1.00 0.00 C ATOM 739 O ASN A 46 14.550 -0.046 -8.318 1.00 0.00 O ATOM 740 CB ASN A 46 14.781 -2.020 -6.287 1.00 0.00 C ATOM 741 CG ASN A 46 13.535 -2.805 -6.656 1.00 0.00 C ATOM 742 OD1 ASN A 46 12.866 -3.370 -5.787 1.00 0.00 O ATOM 743 ND2 ASN A 46 13.211 -2.857 -7.939 1.00 0.00 N ATOM 0 H ASN A 46 12.771 -1.126 -4.915 1.00 0.00 H new ATOM 0 HA ASN A 46 15.416 -0.081 -5.626 1.00 0.00 H new ATOM 0 HB2 ASN A 46 15.495 -2.076 -7.109 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.253 -2.485 -5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.385 -3.376 -8.236 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.788 -2.378 -8.630 1.00 0.00 H new ATOM 750 N GLY A 47 13.091 1.085 -7.040 1.00 0.00 N ATOM 751 CA GLY A 47 12.559 1.848 -8.151 1.00 0.00 C ATOM 752 C GLY A 47 11.343 1.197 -8.776 1.00 0.00 C ATOM 753 O GLY A 47 11.219 -0.031 -8.786 1.00 0.00 O ATOM 0 H GLY A 47 12.679 1.308 -6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.294 2.848 -7.807 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.333 1.966 -8.909 1.00 0.00 H new ATOM 757 N GLY A 48 10.440 2.016 -9.290 1.00 0.00 N ATOM 758 CA GLY A 48 9.246 1.503 -9.928 1.00 0.00 C ATOM 759 C GLY A 48 8.077 2.453 -9.794 1.00 0.00 C ATOM 760 O GLY A 48 8.132 3.400 -9.008 1.00 0.00 O ATOM 0 H GLY A 48 10.513 3.033 -9.277 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.448 1.324 -10.984 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.984 0.542 -9.486 1.00 0.00 H new ATOM 764 N LEU A 49 7.024 2.203 -10.561 1.00 0.00 N ATOM 765 CA LEU A 49 5.832 3.039 -10.533 1.00 0.00 C ATOM 766 C LEU A 49 5.118 2.912 -9.190 1.00 0.00 C ATOM 767 O LEU A 49 5.045 1.819 -8.617 1.00 0.00 O ATOM 768 CB LEU A 49 4.883 2.637 -11.670 1.00 0.00 C ATOM 769 CG LEU A 49 3.630 3.504 -11.830 1.00 0.00 C ATOM 770 CD1 LEU A 49 3.996 4.891 -12.337 1.00 0.00 C ATOM 771 CD2 LEU A 49 2.637 2.838 -12.769 1.00 0.00 C ATOM 0 H LEU A 49 6.972 1.422 -11.215 1.00 0.00 H new ATOM 0 HA LEU A 49 6.134 4.077 -10.668 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.439 2.659 -12.607 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.570 1.605 -11.509 1.00 0.00 H new ATOM 0 HG LEU A 49 3.162 3.611 -10.852 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.092 5.490 -12.443 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.668 5.372 -11.627 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.491 4.806 -13.305 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.753 3.468 -12.871 1.00 0.00 H new ATOM 0 HD22 LEU A 49 3.098 2.699 -13.747 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.347 1.869 -12.364 1.00 0.00 H new ATOM 783 N GLU A 50 4.615 4.031 -8.685 1.00 0.00 N ATOM 784 CA GLU A 50 3.854 4.033 -7.444 1.00 0.00 C ATOM 785 C GLU A 50 2.522 3.322 -7.642 1.00 0.00 C ATOM 786 O GLU A 50 1.657 3.785 -8.390 1.00 0.00 O ATOM 787 CB GLU A 50 3.621 5.462 -6.953 1.00 0.00 C ATOM 788 CG GLU A 50 4.896 6.176 -6.537 1.00 0.00 C ATOM 789 CD GLU A 50 4.642 7.599 -6.090 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.128 7.791 -4.968 1.00 0.00 O ATOM 791 OE2 GLU A 50 4.958 8.534 -6.855 1.00 0.00 O ATOM 0 H GLU A 50 4.721 4.949 -9.117 1.00 0.00 H new ATOM 0 HA GLU A 50 4.431 3.500 -6.688 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.135 6.034 -7.743 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.934 5.439 -6.107 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.371 5.623 -5.727 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.596 6.180 -7.373 1.00 0.00 H new ATOM 798 N LYS A 51 2.373 2.190 -6.975 1.00 0.00 N ATOM 799 CA LYS A 51 1.168 1.384 -7.087 1.00 0.00 C ATOM 800 C LYS A 51 0.093 1.904 -6.147 1.00 0.00 C ATOM 801 O LYS A 51 0.221 1.803 -4.931 1.00 0.00 O ATOM 802 CB LYS A 51 1.491 -0.073 -6.765 1.00 0.00 C ATOM 803 CG LYS A 51 2.501 -0.687 -7.716 1.00 0.00 C ATOM 804 CD LYS A 51 3.023 -2.014 -7.196 1.00 0.00 C ATOM 805 CE LYS A 51 4.067 -2.603 -8.129 1.00 0.00 C ATOM 806 NZ LYS A 51 5.115 -1.609 -8.486 1.00 0.00 N ATOM 0 H LYS A 51 3.077 1.806 -6.345 1.00 0.00 H new ATOM 0 HA LYS A 51 0.793 1.449 -8.108 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.875 -0.136 -5.747 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.571 -0.657 -6.796 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.039 -0.834 -8.692 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.334 0.002 -7.858 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.456 -1.873 -6.206 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.195 -2.714 -7.086 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.532 -3.467 -7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.582 -2.961 -9.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.963 -2.106 -8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.758 -0.982 -9.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.357 -1.044 -7.647 1.00 0.00 H new ATOM 820 N THR A 52 -0.954 2.472 -6.716 1.00 0.00 N ATOM 821 CA THR A 52 -2.034 3.038 -5.931 1.00 0.00 C ATOM 822 C THR A 52 -3.189 2.044 -5.827 1.00 0.00 C ATOM 823 O THR A 52 -3.747 1.619 -6.842 1.00 0.00 O ATOM 824 CB THR A 52 -2.514 4.360 -6.565 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.396 5.242 -6.741 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.561 5.046 -5.706 1.00 0.00 C ATOM 0 H THR A 52 -1.079 2.554 -7.725 1.00 0.00 H new ATOM 0 HA THR A 52 -1.667 3.247 -4.926 1.00 0.00 H new ATOM 0 HB THR A 52 -2.966 4.124 -7.528 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.702 6.081 -7.145 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.874 5.973 -6.185 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.423 4.389 -5.589 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.139 5.269 -4.726 1.00 0.00 H new ATOM 834 N PHE A 53 -3.513 1.648 -4.601 1.00 0.00 N ATOM 835 CA PHE A 53 -4.579 0.680 -4.363 1.00 0.00 C ATOM 836 C PHE A 53 -5.630 1.247 -3.416 1.00 0.00 C ATOM 837 O PHE A 53 -5.358 2.183 -2.661 1.00 0.00 O ATOM 838 CB PHE A 53 -4.011 -0.617 -3.778 1.00 0.00 C ATOM 839 CG PHE A 53 -3.023 -1.312 -4.674 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.413 -1.804 -5.908 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.707 -1.470 -4.279 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.506 -2.446 -6.730 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.796 -2.111 -5.095 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.197 -2.598 -6.324 1.00 0.00 C ATOM 0 H PHE A 53 -3.052 1.983 -3.755 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.049 0.465 -5.323 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.528 -0.393 -2.827 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.835 -1.299 -3.565 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.436 -1.685 -6.232 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.388 -1.087 -3.321 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.822 -2.828 -7.689 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.228 -2.231 -4.773 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.486 -3.097 -6.966 1.00 0.00 H new ATOM 854 N ARG A 54 -6.822 0.654 -3.450 1.00 0.00 N ATOM 855 CA ARG A 54 -7.938 1.098 -2.620 1.00 0.00 C ATOM 856 C ARG A 54 -7.755 0.618 -1.185 1.00 0.00 C ATOM 857 O ARG A 54 -7.549 -0.574 -0.948 1.00 0.00 O ATOM 858 CB ARG A 54 -9.259 0.548 -3.173 1.00 0.00 C ATOM 859 CG ARG A 54 -9.510 0.904 -4.627 1.00 0.00 C ATOM 860 CD ARG A 54 -9.963 2.344 -4.788 1.00 0.00 C ATOM 861 NE ARG A 54 -9.569 2.884 -6.086 1.00 0.00 N ATOM 862 CZ ARG A 54 -10.403 3.140 -7.088 1.00 0.00 C ATOM 863 NH1 ARG A 54 -11.703 2.903 -6.965 1.00 0.00 N ATOM 864 NH2 ARG A 54 -9.930 3.643 -8.221 1.00 0.00 N ATOM 0 H ARG A 54 -7.040 -0.142 -4.049 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.964 2.188 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.262 -0.537 -3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.082 0.929 -2.568 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.598 0.744 -5.202 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.268 0.237 -5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.046 2.400 -4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -9.533 2.953 -3.993 1.00 0.00 H new ATOM 0 HE ARG A 54 -8.579 3.079 -6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.071 2.520 -6.094 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.334 3.104 -7.741 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.932 3.831 -8.318 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.564 3.842 -8.995 1.00 0.00 H new ATOM 878 N LEU A 55 -7.827 1.541 -0.236 1.00 0.00 N ATOM 879 CA LEU A 55 -7.692 1.198 1.172 1.00 0.00 C ATOM 880 C LEU A 55 -8.758 1.892 2.006 1.00 0.00 C ATOM 881 O LEU A 55 -9.000 3.086 1.857 1.00 0.00 O ATOM 882 CB LEU A 55 -6.303 1.576 1.695 1.00 0.00 C ATOM 883 CG LEU A 55 -5.161 0.666 1.235 1.00 0.00 C ATOM 884 CD1 LEU A 55 -3.844 1.121 1.840 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.443 -0.780 1.615 1.00 0.00 C ATOM 0 H LEU A 55 -7.978 2.534 -0.416 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.822 0.119 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.081 2.596 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.330 1.575 2.785 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.087 0.731 0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.042 0.464 1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.632 2.143 1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.911 1.084 2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.620 -1.411 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.543 -0.859 2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.368 -1.107 1.140 1.00 0.00 H new ATOM 897 N GLN A 56 -9.405 1.135 2.875 1.00 0.00 N ATOM 898 CA GLN A 56 -10.380 1.702 3.794 1.00 0.00 C ATOM 899 C GLN A 56 -9.682 2.213 5.047 1.00 0.00 C ATOM 900 O GLN A 56 -8.520 1.886 5.291 1.00 0.00 O ATOM 901 CB GLN A 56 -11.439 0.664 4.168 1.00 0.00 C ATOM 902 CG GLN A 56 -12.287 0.205 2.992 1.00 0.00 C ATOM 903 CD GLN A 56 -13.365 -0.778 3.401 1.00 0.00 C ATOM 904 OE1 GLN A 56 -13.198 -1.546 4.347 1.00 0.00 O ATOM 905 NE2 GLN A 56 -14.481 -0.759 2.691 1.00 0.00 N ATOM 0 H GLN A 56 -9.274 0.127 2.965 1.00 0.00 H new ATOM 0 HA GLN A 56 -10.876 2.536 3.298 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.946 -0.202 4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.092 1.083 4.934 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.751 1.073 2.522 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.644 -0.257 2.243 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.580 -0.106 1.914 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -15.243 -1.397 2.921 1.00 0.00 H new ATOM 914 N ALA A 57 -10.396 3.000 5.846 1.00 0.00 N ATOM 915 CA ALA A 57 -9.835 3.567 7.070 1.00 0.00 C ATOM 916 C ALA A 57 -9.365 2.468 8.020 1.00 0.00 C ATOM 917 O ALA A 57 -8.317 2.585 8.652 1.00 0.00 O ATOM 918 CB ALA A 57 -10.859 4.459 7.757 1.00 0.00 C ATOM 0 H ALA A 57 -11.366 3.261 5.668 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.969 4.170 6.797 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.427 4.874 8.667 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -11.143 5.270 7.087 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -11.742 3.872 8.009 1.00 0.00 H new ATOM 924 N GLN A 58 -10.143 1.395 8.098 1.00 0.00 N ATOM 925 CA GLN A 58 -9.803 0.253 8.939 1.00 0.00 C ATOM 926 C GLN A 58 -8.508 -0.403 8.463 1.00 0.00 C ATOM 927 O GLN A 58 -7.702 -0.871 9.267 1.00 0.00 O ATOM 928 CB GLN A 58 -10.949 -0.762 8.921 1.00 0.00 C ATOM 929 CG GLN A 58 -10.708 -1.989 9.786 1.00 0.00 C ATOM 930 CD GLN A 58 -11.909 -2.912 9.823 1.00 0.00 C ATOM 931 OE1 GLN A 58 -13.054 -2.466 9.712 1.00 0.00 O ATOM 932 NE2 GLN A 58 -11.663 -4.204 9.970 1.00 0.00 N ATOM 0 H GLN A 58 -11.019 1.292 7.586 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.651 0.604 9.960 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.862 -0.269 9.256 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.119 -1.083 7.893 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.845 -2.535 9.406 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -10.464 -1.673 10.800 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -10.702 -4.533 10.059 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.435 -4.871 9.995 1.00 0.00 H new ATOM 941 N GLN A 59 -8.309 -0.415 7.154 1.00 0.00 N ATOM 942 CA GLN A 59 -7.123 -1.016 6.564 1.00 0.00 C ATOM 943 C GLN A 59 -5.918 -0.098 6.724 1.00 0.00 C ATOM 944 O GLN A 59 -4.856 -0.531 7.168 1.00 0.00 O ATOM 945 CB GLN A 59 -7.367 -1.317 5.087 1.00 0.00 C ATOM 946 CG GLN A 59 -8.390 -2.414 4.855 1.00 0.00 C ATOM 947 CD GLN A 59 -8.759 -2.566 3.394 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.776 -1.592 2.642 1.00 0.00 O ATOM 949 NE2 GLN A 59 -9.040 -3.788 2.980 1.00 0.00 N ATOM 0 H GLN A 59 -8.957 -0.013 6.477 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.913 -1.950 7.085 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.702 -0.407 4.589 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.424 -1.606 4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.994 -3.359 5.226 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.289 -2.196 5.432 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.014 -4.568 3.637 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -9.283 -3.952 2.003 1.00 0.00 H new ATOM 958 N TYR A 60 -6.103 1.175 6.389 1.00 0.00 N ATOM 959 CA TYR A 60 -5.028 2.162 6.471 1.00 0.00 C ATOM 960 C TYR A 60 -4.532 2.321 7.908 1.00 0.00 C ATOM 961 O TYR A 60 -3.394 2.716 8.138 1.00 0.00 O ATOM 962 CB TYR A 60 -5.499 3.509 5.914 1.00 0.00 C ATOM 963 CG TYR A 60 -4.470 4.610 6.049 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.317 4.614 5.271 1.00 0.00 C ATOM 965 CD2 TYR A 60 -4.648 5.638 6.965 1.00 0.00 C ATOM 966 CE1 TYR A 60 -2.372 5.613 5.405 1.00 0.00 C ATOM 967 CE2 TYR A 60 -3.709 6.641 7.101 1.00 0.00 C ATOM 968 CZ TYR A 60 -2.573 6.623 6.322 1.00 0.00 C ATOM 969 OH TYR A 60 -1.637 7.623 6.461 1.00 0.00 O ATOM 0 H TYR A 60 -6.991 1.550 6.056 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.194 1.804 5.867 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -5.755 3.389 4.861 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.410 3.809 6.431 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.158 3.824 4.551 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -5.535 5.653 7.581 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -1.481 5.603 4.795 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.864 7.436 7.815 1.00 0.00 H new ATOM 0 HH TYR A 60 -1.933 8.255 7.149 1.00 0.00 H new ATOM 979 N HIS A 61 -5.388 1.988 8.866 1.00 0.00 N ATOM 980 CA HIS A 61 -5.039 2.042 10.287 1.00 0.00 C ATOM 981 C HIS A 61 -3.789 1.201 10.590 1.00 0.00 C ATOM 982 O HIS A 61 -3.108 1.429 11.589 1.00 0.00 O ATOM 983 CB HIS A 61 -6.241 1.554 11.119 1.00 0.00 C ATOM 984 CG HIS A 61 -6.008 1.479 12.605 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.492 2.410 13.499 1.00 0.00 N ATOM 986 CD2 HIS A 61 -5.365 0.551 13.351 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.152 2.057 14.726 1.00 0.00 C ATOM 988 NE2 HIS A 61 -5.468 0.929 14.665 1.00 0.00 N ATOM 0 H HIS A 61 -6.341 1.674 8.685 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.805 3.072 10.554 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.084 2.219 10.933 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -6.531 0.565 10.763 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.861 -0.329 12.979 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.393 2.600 15.628 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -5.081 0.424 15.462 1.00 0.00 H new ATOM 997 N ALA A 62 -3.482 0.246 9.718 1.00 0.00 N ATOM 998 CA ALA A 62 -2.389 -0.685 9.965 1.00 0.00 C ATOM 999 C ALA A 62 -1.063 -0.212 9.363 1.00 0.00 C ATOM 1000 O ALA A 62 -0.025 -0.832 9.597 1.00 0.00 O ATOM 1001 CB ALA A 62 -2.746 -2.063 9.429 1.00 0.00 C ATOM 0 H ALA A 62 -3.974 0.097 8.837 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.249 -0.735 11.045 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.923 -2.752 9.618 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.645 -2.426 9.928 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.927 -2.000 8.356 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.085 0.874 8.597 1.00 0.00 N ATOM 1008 CA LEU A 63 0.132 1.364 7.954 1.00 0.00 C ATOM 1009 C LEU A 63 0.239 2.882 8.043 1.00 0.00 C ATOM 1010 O LEU A 63 -0.759 3.582 8.197 1.00 0.00 O ATOM 1011 CB LEU A 63 0.213 0.919 6.485 1.00 0.00 C ATOM 1012 CG LEU A 63 -0.948 1.353 5.580 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.489 1.427 4.133 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.112 0.381 5.697 1.00 0.00 C ATOM 0 H LEU A 63 -1.921 1.427 8.407 1.00 0.00 H new ATOM 0 HA LEU A 63 0.971 0.926 8.494 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.140 1.304 6.061 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.279 -0.169 6.460 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.279 2.340 5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.323 1.736 3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.321 2.151 4.045 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.136 0.447 3.813 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.925 0.707 5.048 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.786 -0.615 5.398 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -2.461 0.354 6.729 1.00 0.00 H new ATOM 1026 N THR A 64 1.462 3.384 7.949 1.00 0.00 N ATOM 1027 CA THR A 64 1.712 4.813 8.044 1.00 0.00 C ATOM 1028 C THR A 64 2.440 5.316 6.796 1.00 0.00 C ATOM 1029 O THR A 64 3.236 4.589 6.203 1.00 0.00 O ATOM 1030 CB THR A 64 2.557 5.129 9.295 1.00 0.00 C ATOM 1031 OG1 THR A 64 2.005 4.459 10.435 1.00 0.00 O ATOM 1032 CG2 THR A 64 2.606 6.626 9.565 1.00 0.00 C ATOM 0 H THR A 64 2.299 2.819 7.806 1.00 0.00 H new ATOM 0 HA THR A 64 0.750 5.320 8.123 1.00 0.00 H new ATOM 0 HB THR A 64 3.573 4.778 9.112 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.546 4.661 11.227 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.209 6.816 10.453 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.049 7.136 8.710 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.595 7.000 9.726 1.00 0.00 H new ATOM 1040 N VAL A 65 2.154 6.546 6.391 1.00 0.00 N ATOM 1041 CA VAL A 65 2.878 7.169 5.290 1.00 0.00 C ATOM 1042 C VAL A 65 4.349 7.346 5.659 1.00 0.00 C ATOM 1043 O VAL A 65 4.676 7.957 6.676 1.00 0.00 O ATOM 1044 CB VAL A 65 2.257 8.531 4.900 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.186 9.326 3.995 1.00 0.00 C ATOM 1046 CG2 VAL A 65 0.920 8.313 4.212 1.00 0.00 C ATOM 0 H VAL A 65 1.429 7.131 6.806 1.00 0.00 H new ATOM 0 HA VAL A 65 2.802 6.509 4.426 1.00 0.00 H new ATOM 0 HB VAL A 65 2.105 9.106 5.813 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.719 10.277 3.740 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.127 9.511 4.512 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.378 8.760 3.083 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.489 9.277 3.941 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.067 7.715 3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.244 7.791 4.889 1.00 0.00 H new ATOM 1056 N GLY A 66 5.223 6.788 4.834 1.00 0.00 N ATOM 1057 CA GLY A 66 6.643 6.812 5.117 1.00 0.00 C ATOM 1058 C GLY A 66 7.119 5.507 5.720 1.00 0.00 C ATOM 1059 O GLY A 66 8.314 5.194 5.703 1.00 0.00 O ATOM 0 H GLY A 66 4.971 6.315 3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.194 7.009 4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.863 7.631 5.802 1.00 0.00 H new ATOM 1063 N ASP A 67 6.182 4.726 6.236 1.00 0.00 N ATOM 1064 CA ASP A 67 6.522 3.469 6.881 1.00 0.00 C ATOM 1065 C ASP A 67 6.831 2.409 5.836 1.00 0.00 C ATOM 1066 O ASP A 67 5.931 1.783 5.279 1.00 0.00 O ATOM 1067 CB ASP A 67 5.390 3.005 7.799 1.00 0.00 C ATOM 1068 CG ASP A 67 5.797 1.840 8.681 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.879 1.914 9.301 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.018 0.872 8.802 1.00 0.00 O ATOM 0 H ASP A 67 5.185 4.940 6.221 1.00 0.00 H new ATOM 0 HA ASP A 67 7.410 3.625 7.493 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.071 3.837 8.426 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.531 2.715 7.193 1.00 0.00 H new ATOM 1075 N GLN A 68 8.111 2.270 5.528 1.00 0.00 N ATOM 1076 CA GLN A 68 8.570 1.249 4.596 1.00 0.00 C ATOM 1077 C GLN A 68 8.305 -0.143 5.163 1.00 0.00 C ATOM 1078 O GLN A 68 8.637 -0.426 6.319 1.00 0.00 O ATOM 1079 CB GLN A 68 10.065 1.422 4.309 1.00 0.00 C ATOM 1080 CG GLN A 68 10.440 2.825 3.861 1.00 0.00 C ATOM 1081 CD GLN A 68 11.913 2.966 3.526 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.764 2.273 4.086 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.225 3.870 2.612 1.00 0.00 N ATOM 0 H GLN A 68 8.854 2.854 5.911 1.00 0.00 H new ATOM 0 HA GLN A 68 8.018 1.360 3.663 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.630 1.173 5.207 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.363 0.712 3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.847 3.092 2.986 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.183 3.533 4.649 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.491 4.424 2.171 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.200 4.013 2.348 1.00 0.00 H new ATOM 1092 N GLY A 69 7.724 -1.007 4.347 1.00 0.00 N ATOM 1093 CA GLY A 69 7.376 -2.336 4.802 1.00 0.00 C ATOM 1094 C GLY A 69 7.154 -3.290 3.649 1.00 0.00 C ATOM 1095 O GLY A 69 7.347 -2.921 2.491 1.00 0.00 O ATOM 0 H GLY A 69 7.486 -0.811 3.375 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.171 -2.720 5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.473 -2.286 5.410 1.00 0.00 H new ATOM 1099 N THR A 70 6.737 -4.505 3.959 1.00 0.00 N ATOM 1100 CA THR A 70 6.616 -5.550 2.951 1.00 0.00 C ATOM 1101 C THR A 70 5.219 -5.543 2.330 1.00 0.00 C ATOM 1102 O THR A 70 4.230 -5.310 3.018 1.00 0.00 O ATOM 1103 CB THR A 70 6.906 -6.933 3.575 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.126 -6.879 4.331 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.023 -8.008 2.503 1.00 0.00 C ATOM 0 H THR A 70 6.476 -4.795 4.901 1.00 0.00 H new ATOM 0 HA THR A 70 7.347 -5.353 2.167 1.00 0.00 H new ATOM 0 HB THR A 70 6.074 -7.189 4.231 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.305 -7.758 4.726 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.227 -8.970 2.973 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.089 -8.068 1.945 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.837 -7.757 1.823 1.00 0.00 H new ATOM 1113 N LEU A 71 5.136 -5.787 1.029 1.00 0.00 N ATOM 1114 CA LEU A 71 3.853 -5.807 0.343 1.00 0.00 C ATOM 1115 C LEU A 71 3.568 -7.188 -0.239 1.00 0.00 C ATOM 1116 O LEU A 71 4.334 -7.703 -1.050 1.00 0.00 O ATOM 1117 CB LEU A 71 3.827 -4.750 -0.766 1.00 0.00 C ATOM 1118 CG LEU A 71 2.506 -4.630 -1.529 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.383 -4.216 -0.592 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.644 -3.636 -2.673 1.00 0.00 C ATOM 0 H LEU A 71 5.940 -5.973 0.430 1.00 0.00 H new ATOM 0 HA LEU A 71 3.075 -5.576 1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.062 -3.781 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.619 -4.977 -1.479 1.00 0.00 H new ATOM 0 HG LEU A 71 2.258 -5.606 -1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.452 -4.136 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.270 -4.963 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.620 -3.251 -0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.696 -3.561 -3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.914 -2.658 -2.275 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.420 -3.976 -3.358 1.00 0.00 H new ATOM 1132 N SER A 72 2.466 -7.775 0.200 1.00 0.00 N ATOM 1133 CA SER A 72 2.010 -9.072 -0.282 1.00 0.00 C ATOM 1134 C SER A 72 1.050 -8.873 -1.452 1.00 0.00 C ATOM 1135 O SER A 72 -0.070 -8.379 -1.272 1.00 0.00 O ATOM 1136 CB SER A 72 1.309 -9.809 0.865 1.00 0.00 C ATOM 1137 OG SER A 72 0.842 -11.078 0.461 1.00 0.00 O ATOM 0 H SER A 72 1.857 -7.363 0.907 1.00 0.00 H new ATOM 0 HA SER A 72 2.858 -9.664 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 72 2.000 -9.924 1.700 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.472 -9.211 1.225 1.00 0.00 H new ATOM 0 HG SER A 72 0.402 -11.520 1.217 1.00 0.00 H new ATOM 1143 N TYR A 73 1.491 -9.220 -2.653 1.00 0.00 N ATOM 1144 CA TYR A 73 0.659 -9.051 -3.833 1.00 0.00 C ATOM 1145 C TYR A 73 0.867 -10.191 -4.820 1.00 0.00 C ATOM 1146 O TYR A 73 1.817 -10.970 -4.705 1.00 0.00 O ATOM 1147 CB TYR A 73 0.954 -7.707 -4.518 1.00 0.00 C ATOM 1148 CG TYR A 73 2.371 -7.574 -5.043 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.729 -8.102 -6.280 1.00 0.00 C ATOM 1150 CD2 TYR A 73 3.349 -6.923 -4.304 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.018 -7.986 -6.760 1.00 0.00 C ATOM 1152 CE2 TYR A 73 4.641 -6.803 -4.779 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.971 -7.338 -6.007 1.00 0.00 C ATOM 1154 OH TYR A 73 6.259 -7.225 -6.484 1.00 0.00 O ATOM 0 H TYR A 73 2.413 -9.617 -2.834 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.381 -9.062 -3.507 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.258 -7.574 -5.346 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.764 -6.901 -3.809 1.00 0.00 H new ATOM 0 HD1 TYR A 73 1.985 -8.611 -6.875 1.00 0.00 H new ATOM 0 HD2 TYR A 73 3.096 -6.503 -3.342 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.278 -8.402 -7.722 1.00 0.00 H new ATOM 0 HE2 TYR A 73 5.389 -6.292 -4.191 1.00 0.00 H new ATOM 0 HH TYR A 73 6.551 -6.292 -6.419 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.035 -10.285 -5.782 1.00 0.00 N ATOM 1165 CA LYS A 74 0.106 -11.215 -6.891 1.00 0.00 C ATOM 1166 C LYS A 74 -0.160 -10.472 -8.192 1.00 0.00 C ATOM 1167 O LYS A 74 -1.300 -10.391 -8.654 1.00 0.00 O ATOM 1168 CB LYS A 74 -0.852 -12.400 -6.743 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.577 -13.259 -5.519 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.595 -14.378 -5.383 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.323 -15.231 -4.154 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.345 -16.295 -3.986 1.00 0.00 N ATOM 0 H LYS A 74 -0.884 -9.721 -5.817 1.00 0.00 H new ATOM 0 HA LYS A 74 1.120 -11.615 -6.896 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.874 -12.025 -6.691 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -0.786 -13.023 -7.635 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.424 -13.684 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.598 -12.637 -4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.597 -13.954 -5.319 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.570 -15.004 -6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.336 -15.685 -4.238 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.308 -14.597 -3.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.126 -16.856 -3.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.284 -15.861 -3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.341 -16.915 -4.821 1.00 0.00 H new ATOM 1186 N GLY A 75 0.888 -9.896 -8.759 1.00 0.00 N ATOM 1187 CA GLY A 75 0.719 -9.032 -9.907 1.00 0.00 C ATOM 1188 C GLY A 75 0.259 -7.658 -9.476 1.00 0.00 C ATOM 1189 O GLY A 75 0.990 -6.938 -8.797 1.00 0.00 O ATOM 0 H GLY A 75 1.852 -10.011 -8.445 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.660 -8.952 -10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.009 -9.467 -10.592 1.00 0.00 H new ATOM 1193 N THR A 76 -0.952 -7.293 -9.858 1.00 0.00 N ATOM 1194 CA THR A 76 -1.547 -6.050 -9.399 1.00 0.00 C ATOM 1195 C THR A 76 -2.618 -6.328 -8.350 1.00 0.00 C ATOM 1196 O THR A 76 -3.289 -5.415 -7.866 1.00 0.00 O ATOM 1197 CB THR A 76 -2.147 -5.257 -10.571 1.00 0.00 C ATOM 1198 OG1 THR A 76 -2.869 -6.144 -11.437 1.00 0.00 O ATOM 1199 CG2 THR A 76 -1.059 -4.542 -11.355 1.00 0.00 C ATOM 0 H THR A 76 -1.543 -7.839 -10.485 1.00 0.00 H new ATOM 0 HA THR A 76 -0.759 -5.447 -8.948 1.00 0.00 H new ATOM 0 HB THR A 76 -2.828 -4.507 -10.168 1.00 0.00 H new ATOM 0 HG1 THR A 76 -3.251 -5.635 -12.182 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.509 -3.988 -12.179 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.532 -3.851 -10.698 1.00 0.00 H new ATOM 0 HG23 THR A 76 -0.355 -5.274 -11.751 1.00 0.00 H new ATOM 1207 N ARG A 77 -2.769 -7.600 -8.004 1.00 0.00 N ATOM 1208 CA ARG A 77 -3.719 -8.008 -6.981 1.00 0.00 C ATOM 1209 C ARG A 77 -3.170 -7.725 -5.591 1.00 0.00 C ATOM 1210 O ARG A 77 -2.221 -8.371 -5.142 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.060 -9.492 -7.119 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.113 -9.772 -8.174 1.00 0.00 C ATOM 1213 CD ARG A 77 -5.399 -11.258 -8.298 1.00 0.00 C ATOM 1214 NE ARG A 77 -4.567 -11.903 -9.309 1.00 0.00 N ATOM 1215 CZ ARG A 77 -4.121 -13.154 -9.222 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -4.282 -13.854 -8.105 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -3.489 -13.694 -10.253 1.00 0.00 N ATOM 0 H ARG A 77 -2.243 -8.369 -8.420 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.631 -7.427 -7.120 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -3.153 -10.044 -7.366 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.410 -9.868 -6.158 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -6.032 -9.244 -7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -4.777 -9.384 -9.136 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -5.233 -11.739 -7.334 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -6.450 -11.403 -8.550 1.00 0.00 H new ATOM 0 HE ARG A 77 -4.311 -11.361 -10.134 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -4.751 -13.434 -7.303 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -3.936 -14.812 -8.049 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -3.347 -13.152 -11.105 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -3.144 -14.652 -10.195 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.764 -6.745 -4.926 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.364 -6.371 -3.580 1.00 0.00 C ATOM 1233 C PHE A 78 -3.895 -7.382 -2.567 1.00 0.00 C ATOM 1234 O PHE A 78 -5.090 -7.402 -2.258 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.879 -4.963 -3.255 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.550 -4.486 -1.866 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.301 -3.963 -1.577 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.496 -4.550 -0.853 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.999 -3.518 -0.305 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.198 -4.109 0.420 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.949 -3.590 0.695 1.00 0.00 C ATOM 0 H PHE A 78 -4.533 -6.190 -5.303 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.276 -6.369 -3.522 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.460 -4.261 -3.976 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -4.961 -4.946 -3.385 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.554 -3.902 -2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.477 -4.950 -1.063 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -1.020 -3.114 -0.092 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.942 -4.170 1.201 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.715 -3.241 1.690 1.00 0.00 H new ATOM 1251 N VAL A 79 -3.008 -8.233 -2.070 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.380 -9.224 -1.075 1.00 0.00 C ATOM 1253 C VAL A 79 -3.367 -8.600 0.317 1.00 0.00 C ATOM 1254 O VAL A 79 -4.283 -8.810 1.113 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.434 -10.446 -1.112 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.857 -11.495 -0.093 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.394 -11.045 -2.511 1.00 0.00 C ATOM 0 H VAL A 79 -2.025 -8.255 -2.341 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.387 -9.569 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.432 -10.107 -0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.175 -12.344 -0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.830 -11.063 0.907 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.870 -11.831 -0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.723 -11.904 -2.520 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.396 -11.363 -2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.034 -10.297 -3.217 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.329 -7.825 0.601 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.255 -7.124 1.867 1.00 0.00 C ATOM 1269 C GLY A 80 -0.892 -6.513 2.109 1.00 0.00 C ATOM 1270 O GLY A 80 0.112 -6.995 1.586 1.00 0.00 O ATOM 0 H GLY A 80 -1.537 -7.669 -0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -3.011 -6.339 1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.489 -7.816 2.676 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.854 -5.446 2.888 1.00 0.00 N ATOM 1275 CA PHE A 81 0.403 -4.814 3.244 1.00 0.00 C ATOM 1276 C PHE A 81 0.887 -5.367 4.575 1.00 0.00 C ATOM 1277 O PHE A 81 0.112 -5.492 5.523 1.00 0.00 O ATOM 1278 CB PHE A 81 0.239 -3.292 3.317 1.00 0.00 C ATOM 1279 CG PHE A 81 1.524 -2.555 3.569 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.481 -2.443 2.572 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.776 -1.976 4.801 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.665 -1.768 2.802 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.958 -1.300 5.037 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.903 -1.196 4.036 1.00 0.00 C ATOM 0 H PHE A 81 -1.680 -4.999 3.286 1.00 0.00 H new ATOM 0 HA PHE A 81 1.145 -5.034 2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -0.195 -2.937 2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.469 -3.050 4.109 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.299 -2.888 1.605 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.040 -2.054 5.587 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.403 -1.688 2.018 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.142 -0.854 6.003 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.827 -0.668 4.218 1.00 0.00 H new ATOM 1294 N VAL A 82 2.160 -5.712 4.638 1.00 0.00 N ATOM 1295 CA VAL A 82 2.723 -6.312 5.830 1.00 0.00 C ATOM 1296 C VAL A 82 3.590 -5.307 6.575 1.00 0.00 C ATOM 1297 O VAL A 82 4.774 -5.130 6.264 1.00 0.00 O ATOM 1298 CB VAL A 82 3.565 -7.564 5.495 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.009 -8.272 6.767 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.788 -8.512 4.593 1.00 0.00 C ATOM 0 H VAL A 82 2.824 -5.586 3.874 1.00 0.00 H new ATOM 0 HA VAL A 82 1.889 -6.616 6.462 1.00 0.00 H new ATOM 0 HB VAL A 82 4.456 -7.239 4.958 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.600 -9.150 6.507 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.613 -7.593 7.369 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.132 -8.580 7.337 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.400 -9.386 4.370 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.875 -8.828 5.098 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.532 -8.002 3.664 1.00 0.00 H new ATOM 1310 N SER A 83 2.983 -4.627 7.531 1.00 0.00 N ATOM 1311 CA SER A 83 3.704 -3.712 8.395 1.00 0.00 C ATOM 1312 C SER A 83 4.506 -4.505 9.419 1.00 0.00 C ATOM 1313 O SER A 83 4.130 -5.624 9.774 1.00 0.00 O ATOM 1314 CB SER A 83 2.719 -2.781 9.100 1.00 0.00 C ATOM 1315 OG SER A 83 1.810 -2.215 8.174 1.00 0.00 O ATOM 0 H SER A 83 1.985 -4.693 7.729 1.00 0.00 H new ATOM 0 HA SER A 83 4.388 -3.110 7.797 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.171 -3.335 9.862 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.264 -1.988 9.612 1.00 0.00 H new ATOM 0 HG SER A 83 1.074 -1.786 8.659 1.00 0.00 H new