USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 178:sc= -0.424 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.155 X(o=-0.15,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -6.59 K(o=-6.6,f=-12!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.377 F(o=-1.7,f=-0.38) USER MOD Single : A 54 THR OG1 : rot -30:sc= 0.344 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.37 F(o=-1.2,f=-0.37) USER MOD Single : A 62 ASN : amide:sc= -3.94! C(o=-3.9!,f=-6.9!) USER MOD Single : A 64 GLN :FLIP amide:sc= -1.07 F(o=-1.6,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -9.509 -12.602 -2.344 1.00 0.00 N ATOM 2 CA ASP A 2 -10.346 -11.450 -1.920 1.00 0.00 C ATOM 3 C ASP A 2 -9.590 -10.541 -0.958 1.00 0.00 C ATOM 4 O ASP A 2 -9.390 -10.885 0.207 1.00 0.00 O ATOM 5 CB ASP A 2 -11.614 -11.986 -1.252 1.00 0.00 C ATOM 6 CG ASP A 2 -12.336 -13.005 -2.112 1.00 0.00 C ATOM 7 OD1 ASP A 2 -11.691 -13.985 -2.539 1.00 0.00 O ATOM 8 OD2 ASP A 2 -13.547 -12.823 -2.357 1.00 0.00 O ATOM 0 HA ASP A 2 -10.605 -10.857 -2.797 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.353 -12.441 -0.297 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.286 -11.156 -1.036 1.00 0.00 H new ATOM 15 N LEU A 3 -9.171 -9.379 -1.451 1.00 0.00 N ATOM 16 CA LEU A 3 -8.438 -8.427 -0.627 1.00 0.00 C ATOM 17 C LEU A 3 -9.257 -7.165 -0.372 1.00 0.00 C ATOM 18 O LEU A 3 -9.751 -6.525 -1.296 1.00 0.00 O ATOM 19 CB LEU A 3 -7.104 -8.076 -1.275 1.00 0.00 C ATOM 20 CG LEU A 3 -5.885 -8.238 -0.361 1.00 0.00 C ATOM 21 CD1 LEU A 3 -5.871 -9.620 0.275 1.00 0.00 C ATOM 22 CD2 LEU A 3 -4.600 -7.994 -1.133 1.00 0.00 C ATOM 0 H LEU A 3 -9.326 -9.076 -2.413 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.246 -8.899 0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.967 -8.704 -2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.145 -7.044 -1.623 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.954 -7.495 0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.998 -9.715 0.920 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.776 -9.757 0.867 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.829 -10.379 -0.506 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.746 -8.114 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.525 -8.711 -1.951 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.605 -6.982 -1.537 1.00 0.00 H new ATOM 34 N LYS A 4 -9.397 -6.835 0.900 1.00 0.00 N ATOM 35 CA LYS A 4 -10.158 -5.666 1.337 1.00 0.00 C ATOM 36 C LYS A 4 -9.251 -4.575 1.905 1.00 0.00 C ATOM 37 O LYS A 4 -8.653 -4.756 2.965 1.00 0.00 O ATOM 38 CB LYS A 4 -11.193 -6.076 2.386 1.00 0.00 C ATOM 39 CG LYS A 4 -12.101 -7.210 1.934 1.00 0.00 C ATOM 40 CD LYS A 4 -12.067 -8.378 2.907 1.00 0.00 C ATOM 41 CE LYS A 4 -10.915 -9.323 2.603 1.00 0.00 C ATOM 42 NZ LYS A 4 -10.818 -10.421 3.604 1.00 0.00 N ATOM 0 H LYS A 4 -8.986 -7.369 1.666 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.663 -5.258 0.462 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.675 -6.377 3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.805 -5.210 2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.123 -6.843 1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.794 -7.551 0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.971 -8.002 3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.009 -8.923 2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.048 -9.749 1.609 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.980 -8.763 2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.021 -11.043 3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.666 -10.016 4.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.700 -10.972 3.601 1.00 0.00 H new ATOM 56 N CYS A 5 -9.157 -3.436 1.217 1.00 0.00 N ATOM 57 CA CYS A 5 -8.326 -2.336 1.704 1.00 0.00 C ATOM 58 C CYS A 5 -8.818 -1.905 3.083 1.00 0.00 C ATOM 59 O CYS A 5 -9.999 -1.610 3.265 1.00 0.00 O ATOM 60 CB CYS A 5 -8.373 -1.159 0.721 1.00 0.00 C ATOM 61 SG CYS A 5 -7.392 0.281 1.216 1.00 0.00 S ATOM 0 H CYS A 5 -9.637 -3.253 0.336 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.291 -2.670 1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.023 -1.502 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.410 -0.849 0.596 1.00 0.00 H new ATOM 66 N LYS A 6 -7.915 -1.903 4.060 1.00 0.00 N ATOM 67 CA LYS A 6 -8.277 -1.544 5.427 1.00 0.00 C ATOM 68 C LYS A 6 -7.749 -0.169 5.819 1.00 0.00 C ATOM 69 O LYS A 6 -7.378 0.054 6.971 1.00 0.00 O ATOM 70 CB LYS A 6 -7.751 -2.597 6.404 1.00 0.00 C ATOM 71 CG LYS A 6 -8.408 -2.535 7.774 1.00 0.00 C ATOM 72 CD LYS A 6 -7.433 -2.915 8.877 1.00 0.00 C ATOM 73 CE LYS A 6 -8.152 -3.531 10.067 1.00 0.00 C ATOM 74 NZ LYS A 6 -7.536 -3.124 11.360 1.00 0.00 N ATOM 0 H LYS A 6 -6.932 -2.145 3.931 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.365 -1.507 5.475 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.910 -3.588 5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.675 -2.468 6.520 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.786 -1.528 7.952 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.266 -3.207 7.798 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.699 -3.621 8.488 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.884 -2.030 9.200 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.200 -3.230 10.053 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.131 -4.617 9.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.055 -3.565 12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.543 -3.433 11.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.579 -2.089 11.454 1.00 0.00 H new ATOM 88 N TRP A 7 -7.732 0.756 4.869 1.00 0.00 N ATOM 89 CA TRP A 7 -7.264 2.105 5.149 1.00 0.00 C ATOM 90 C TRP A 7 -8.357 2.899 5.858 1.00 0.00 C ATOM 91 O TRP A 7 -9.513 2.894 5.434 1.00 0.00 O ATOM 92 CB TRP A 7 -6.851 2.809 3.858 1.00 0.00 C ATOM 93 CG TRP A 7 -5.421 2.571 3.482 1.00 0.00 C ATOM 94 CD1 TRP A 7 -4.776 1.369 3.427 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.457 3.562 3.109 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.470 1.551 3.043 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.250 2.889 2.842 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.497 4.952 2.976 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.095 3.560 2.448 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.350 5.617 2.585 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.164 4.921 2.325 1.00 0.00 C ATOM 0 H TRP A 7 -8.034 0.599 3.907 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.392 2.043 5.800 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.494 2.469 3.046 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.016 3.881 3.968 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.227 0.414 3.653 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.777 0.812 2.926 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.408 5.497 3.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.178 3.026 2.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.369 6.692 2.478 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.285 5.470 2.021 1.00 0.00 H new ATOM 112 N LYS A 8 -7.991 3.566 6.946 1.00 0.00 N ATOM 113 CA LYS A 8 -8.947 4.349 7.723 1.00 0.00 C ATOM 114 C LYS A 8 -9.659 5.388 6.861 1.00 0.00 C ATOM 115 O LYS A 8 -10.873 5.565 6.965 1.00 0.00 O ATOM 116 CB LYS A 8 -8.238 5.041 8.889 1.00 0.00 C ATOM 117 CG LYS A 8 -9.153 5.335 10.068 1.00 0.00 C ATOM 118 CD LYS A 8 -9.454 6.823 10.192 1.00 0.00 C ATOM 119 CE LYS A 8 -9.043 7.365 11.552 1.00 0.00 C ATOM 120 NZ LYS A 8 -10.210 7.520 12.463 1.00 0.00 N ATOM 0 H LYS A 8 -7.039 3.581 7.311 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.699 3.661 8.109 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.414 4.413 9.227 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.802 5.976 8.536 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.086 4.784 9.950 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.687 4.980 10.987 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.928 7.368 9.408 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.520 6.993 10.038 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.315 6.693 12.006 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.551 8.329 11.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.888 7.892 13.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.894 8.181 12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.665 6.596 12.605 1.00 0.00 H new ATOM 134 N GLU A 9 -8.899 6.082 6.022 1.00 0.00 N ATOM 135 CA GLU A 9 -9.464 7.114 5.158 1.00 0.00 C ATOM 136 C GLU A 9 -9.974 6.539 3.835 1.00 0.00 C ATOM 137 O GLU A 9 -10.394 7.290 2.954 1.00 0.00 O ATOM 138 CB GLU A 9 -8.421 8.201 4.887 1.00 0.00 C ATOM 139 CG GLU A 9 -8.825 9.573 5.404 1.00 0.00 C ATOM 140 CD GLU A 9 -8.491 10.685 4.429 1.00 0.00 C ATOM 141 OE1 GLU A 9 -9.432 11.296 3.880 1.00 0.00 O ATOM 142 OE2 GLU A 9 -7.288 10.946 4.215 1.00 0.00 O ATOM 0 H GLU A 9 -7.893 5.950 5.921 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.317 7.547 5.680 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.477 7.911 5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.244 8.264 3.813 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.896 9.581 5.605 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.322 9.763 6.352 1.00 0.00 H new ATOM 149 N CYS A 10 -9.932 5.217 3.686 1.00 0.00 N ATOM 150 CA CYS A 10 -10.391 4.587 2.451 1.00 0.00 C ATOM 151 C CYS A 10 -11.700 3.822 2.654 1.00 0.00 C ATOM 152 O CYS A 10 -11.775 2.918 3.486 1.00 0.00 O ATOM 153 CB CYS A 10 -9.324 3.630 1.926 1.00 0.00 C ATOM 154 SG CYS A 10 -9.511 3.202 0.182 1.00 0.00 S ATOM 0 H CYS A 10 -9.590 4.569 4.395 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.571 5.381 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.343 4.080 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.349 2.715 2.518 1.00 0.00 H new ATOM 159 N PRO A 11 -12.752 4.174 1.890 1.00 0.00 N ATOM 160 CA PRO A 11 -14.053 3.534 1.970 1.00 0.00 C ATOM 161 C PRO A 11 -14.286 2.544 0.830 1.00 0.00 C ATOM 162 O PRO A 11 -15.415 2.374 0.371 1.00 0.00 O ATOM 163 CB PRO A 11 -14.973 4.737 1.810 1.00 0.00 C ATOM 164 CG PRO A 11 -14.252 5.630 0.839 1.00 0.00 C ATOM 165 CD PRO A 11 -12.784 5.245 0.884 1.00 0.00 C ATOM 0 HA PRO A 11 -14.193 2.949 2.879 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -15.951 4.442 1.429 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.141 5.239 2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.652 5.507 -0.168 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.384 6.678 1.108 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.428 4.898 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.155 6.087 1.172 1.00 0.00 H new ATOM 173 N GLU A 12 -13.214 1.909 0.360 1.00 0.00 N ATOM 174 CA GLU A 12 -13.322 0.960 -0.744 1.00 0.00 C ATOM 175 C GLU A 12 -12.532 -0.316 -0.470 1.00 0.00 C ATOM 176 O GLU A 12 -11.455 -0.280 0.123 1.00 0.00 O ATOM 177 CB GLU A 12 -12.830 1.604 -2.042 1.00 0.00 C ATOM 178 CG GLU A 12 -13.647 2.812 -2.469 1.00 0.00 C ATOM 179 CD GLU A 12 -12.918 3.684 -3.472 1.00 0.00 C ATOM 180 OE1 GLU A 12 -13.489 3.953 -4.550 1.00 0.00 O ATOM 181 OE2 GLU A 12 -11.776 4.097 -3.180 1.00 0.00 O ATOM 0 H GLU A 12 -12.269 2.033 0.723 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.373 0.690 -0.845 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.790 1.905 -1.917 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.853 0.860 -2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.588 2.474 -2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -13.896 3.406 -1.590 1.00 0.00 H new ATOM 188 N SER A 13 -13.082 -1.442 -0.914 1.00 0.00 N ATOM 189 CA SER A 13 -12.443 -2.740 -0.733 1.00 0.00 C ATOM 190 C SER A 13 -12.232 -3.424 -2.082 1.00 0.00 C ATOM 191 O SER A 13 -12.830 -3.032 -3.083 1.00 0.00 O ATOM 192 CB SER A 13 -13.293 -3.629 0.177 1.00 0.00 C ATOM 193 OG SER A 13 -12.931 -3.463 1.536 1.00 0.00 O ATOM 0 H SER A 13 -13.975 -1.481 -1.405 1.00 0.00 H new ATOM 0 HA SER A 13 -11.472 -2.583 -0.264 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.347 -3.386 0.046 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.169 -4.673 -0.111 1.00 0.00 H new ATOM 0 HG SER A 13 -13.511 -4.017 2.099 1.00 0.00 H new ATOM 199 N ALA A 14 -11.378 -4.443 -2.106 1.00 0.00 N ATOM 200 CA ALA A 14 -11.095 -5.168 -3.338 1.00 0.00 C ATOM 201 C ALA A 14 -11.695 -6.572 -3.291 1.00 0.00 C ATOM 202 O ALA A 14 -11.946 -7.115 -2.215 1.00 0.00 O ATOM 203 CB ALA A 14 -9.594 -5.228 -3.576 1.00 0.00 C ATOM 0 H ALA A 14 -10.872 -4.784 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.557 -4.635 -4.169 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.393 -5.772 -4.499 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.198 -4.216 -3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.114 -5.739 -2.742 1.00 0.00 H new ATOM 209 N SER A 15 -11.946 -7.143 -4.465 1.00 0.00 N ATOM 210 CA SER A 15 -12.543 -8.472 -4.558 1.00 0.00 C ATOM 211 C SER A 15 -11.490 -9.571 -4.692 1.00 0.00 C ATOM 212 O SER A 15 -11.806 -10.753 -4.557 1.00 0.00 O ATOM 213 CB SER A 15 -13.506 -8.532 -5.745 1.00 0.00 C ATOM 214 OG SER A 15 -13.992 -7.242 -6.073 1.00 0.00 O ATOM 0 H SER A 15 -11.746 -6.707 -5.365 1.00 0.00 H new ATOM 0 HA SER A 15 -13.087 -8.648 -3.630 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.998 -8.963 -6.608 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.342 -9.189 -5.506 1.00 0.00 H new ATOM 0 HG SER A 15 -14.604 -7.307 -6.836 1.00 0.00 H new ATOM 220 N SER A 16 -10.246 -9.189 -4.967 1.00 0.00 N ATOM 221 CA SER A 16 -9.171 -10.167 -5.120 1.00 0.00 C ATOM 222 C SER A 16 -7.865 -9.664 -4.509 1.00 0.00 C ATOM 223 O SER A 16 -7.704 -8.470 -4.257 1.00 0.00 O ATOM 224 CB SER A 16 -8.962 -10.495 -6.599 1.00 0.00 C ATOM 225 OG SER A 16 -9.722 -11.629 -6.982 1.00 0.00 O ATOM 0 H SER A 16 -9.958 -8.218 -5.088 1.00 0.00 H new ATOM 0 HA SER A 16 -9.466 -11.071 -4.587 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.249 -9.638 -7.209 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.905 -10.681 -6.788 1.00 0.00 H new ATOM 0 HG SER A 16 -9.573 -11.817 -7.932 1.00 0.00 H new ATOM 231 N LEU A 17 -6.932 -10.587 -4.283 1.00 0.00 N ATOM 232 CA LEU A 17 -5.631 -10.247 -3.713 1.00 0.00 C ATOM 233 C LEU A 17 -4.932 -9.196 -4.568 1.00 0.00 C ATOM 234 O LEU A 17 -4.293 -8.278 -4.055 1.00 0.00 O ATOM 235 CB LEU A 17 -4.756 -11.499 -3.609 1.00 0.00 C ATOM 236 CG LEU A 17 -3.325 -11.254 -3.126 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.271 -11.221 -1.606 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.389 -12.323 -3.672 1.00 0.00 C ATOM 0 H LEU A 17 -7.054 -11.579 -4.487 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.788 -9.839 -2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.236 -12.203 -2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.715 -11.977 -4.588 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.997 -10.284 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.245 -11.046 -1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.910 -10.419 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.619 -12.175 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.375 -12.134 -3.319 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.716 -13.304 -3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.404 -12.298 -4.762 1.00 0.00 H new ATOM 250 N PHE A 18 -5.060 -9.346 -5.877 1.00 0.00 N ATOM 251 CA PHE A 18 -4.450 -8.424 -6.824 1.00 0.00 C ATOM 252 C PHE A 18 -5.142 -7.063 -6.806 1.00 0.00 C ATOM 253 O PHE A 18 -4.505 -6.032 -7.023 1.00 0.00 O ATOM 254 CB PHE A 18 -4.495 -9.011 -8.236 1.00 0.00 C ATOM 255 CG PHE A 18 -3.969 -10.415 -8.317 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.744 -10.742 -7.758 1.00 0.00 C ATOM 257 CD2 PHE A 18 -4.699 -11.407 -8.951 1.00 0.00 C ATOM 258 CE1 PHE A 18 -2.257 -12.034 -7.830 1.00 0.00 C ATOM 259 CE2 PHE A 18 -4.217 -12.700 -9.027 1.00 0.00 C ATOM 260 CZ PHE A 18 -2.994 -13.014 -8.465 1.00 0.00 C ATOM 0 H PHE A 18 -5.586 -10.105 -6.311 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.412 -8.279 -6.524 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.524 -8.996 -8.595 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.915 -8.375 -8.904 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.163 -9.979 -7.261 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.656 -11.167 -9.391 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.301 -12.277 -7.390 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.795 -13.464 -9.525 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.615 -14.024 -8.522 1.00 0.00 H new ATOM 270 N ASP A 19 -6.455 -7.066 -6.587 1.00 0.00 N ATOM 271 CA ASP A 19 -7.230 -5.828 -6.592 1.00 0.00 C ATOM 272 C ASP A 19 -6.741 -4.826 -5.542 1.00 0.00 C ATOM 273 O ASP A 19 -6.584 -3.646 -5.854 1.00 0.00 O ATOM 274 CB ASP A 19 -8.711 -6.136 -6.379 1.00 0.00 C ATOM 275 CG ASP A 19 -9.338 -6.811 -7.583 1.00 0.00 C ATOM 276 OD1 ASP A 19 -8.695 -7.715 -8.158 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.471 -6.435 -7.952 1.00 0.00 O ATOM 0 H ASP A 19 -7.002 -7.907 -6.405 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.089 -5.363 -7.568 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.824 -6.778 -5.506 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.245 -5.210 -6.165 1.00 0.00 H new ATOM 282 N LEU A 20 -6.482 -5.273 -4.311 1.00 0.00 N ATOM 283 CA LEU A 20 -5.997 -4.354 -3.286 1.00 0.00 C ATOM 284 C LEU A 20 -4.574 -3.912 -3.603 1.00 0.00 C ATOM 285 O LEU A 20 -4.221 -2.749 -3.421 1.00 0.00 O ATOM 286 CB LEU A 20 -6.042 -5.002 -1.904 1.00 0.00 C ATOM 287 CG LEU A 20 -5.301 -4.245 -0.799 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.074 -4.318 0.508 1.00 0.00 C ATOM 289 CD2 LEU A 20 -3.897 -4.805 -0.621 1.00 0.00 C ATOM 0 H LEU A 20 -6.597 -6.240 -4.007 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.651 -3.482 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.085 -5.114 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.622 -6.005 -1.978 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.220 -3.198 -1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.532 -3.774 1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.059 -3.872 0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.185 -5.360 0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.384 -4.256 0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.957 -5.859 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.343 -4.702 -1.554 1.00 0.00 H new ATOM 301 N GLN A 21 -3.759 -4.849 -4.079 1.00 0.00 N ATOM 302 CA GLN A 21 -2.374 -4.550 -4.420 1.00 0.00 C ATOM 303 C GLN A 21 -2.301 -3.441 -5.462 1.00 0.00 C ATOM 304 O GLN A 21 -1.554 -2.476 -5.306 1.00 0.00 O ATOM 305 CB GLN A 21 -1.674 -5.801 -4.953 1.00 0.00 C ATOM 306 CG GLN A 21 -0.176 -5.816 -4.700 1.00 0.00 C ATOM 307 CD GLN A 21 0.469 -7.128 -5.100 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.429 -7.523 -6.265 1.00 0.00 O ATOM 309 NE2 GLN A 21 1.068 -7.813 -4.132 1.00 0.00 N ATOM 0 H GLN A 21 -4.034 -5.819 -4.237 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.869 -4.215 -3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.121 -6.681 -4.491 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.853 -5.878 -6.025 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.291 -5.002 -5.255 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.012 -5.630 -3.643 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.077 -7.448 -3.180 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.519 -8.704 -4.341 1.00 0.00 H new ATOM 318 N ARG A 22 -3.089 -3.583 -6.522 1.00 0.00 N ATOM 319 CA ARG A 22 -3.121 -2.591 -7.587 1.00 0.00 C ATOM 320 C ARG A 22 -3.830 -1.327 -7.118 1.00 0.00 C ATOM 321 O ARG A 22 -3.479 -0.218 -7.518 1.00 0.00 O ATOM 322 CB ARG A 22 -3.823 -3.158 -8.823 1.00 0.00 C ATOM 323 CG ARG A 22 -3.377 -2.513 -10.126 1.00 0.00 C ATOM 324 CD ARG A 22 -4.391 -2.736 -11.237 1.00 0.00 C ATOM 325 NE ARG A 22 -3.765 -3.252 -12.453 1.00 0.00 N ATOM 326 CZ ARG A 22 -3.367 -4.513 -12.604 1.00 0.00 C ATOM 327 NH1 ARG A 22 -3.525 -5.389 -11.619 1.00 0.00 N ATOM 328 NH2 ARG A 22 -2.810 -4.900 -13.743 1.00 0.00 N ATOM 0 H ARG A 22 -3.714 -4.376 -6.665 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.094 -2.338 -7.851 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.637 -4.231 -8.876 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.899 -3.026 -8.712 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.234 -1.443 -9.973 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.413 -2.924 -10.425 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.154 -3.436 -10.897 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.897 -1.797 -11.460 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.625 -2.608 -13.231 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.953 -5.097 -10.741 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.218 -6.354 -11.741 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.687 -4.231 -14.503 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.505 -5.866 -13.859 1.00 0.00 H new ATOM 342 N HIS A 23 -4.832 -1.506 -6.264 1.00 0.00 N ATOM 343 CA HIS A 23 -5.595 -0.384 -5.735 1.00 0.00 C ATOM 344 C HIS A 23 -4.740 0.456 -4.789 1.00 0.00 C ATOM 345 O HIS A 23 -4.709 1.679 -4.891 1.00 0.00 O ATOM 346 CB HIS A 23 -6.848 -0.900 -5.012 1.00 0.00 C ATOM 347 CG HIS A 23 -7.385 0.026 -3.962 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.516 0.795 -4.141 1.00 0.00 N ATOM 349 CD2 HIS A 23 -6.943 0.297 -2.712 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.744 1.500 -3.047 1.00 0.00 C ATOM 351 NE2 HIS A 23 -7.804 1.215 -2.165 1.00 0.00 N ATOM 0 H HIS A 23 -5.134 -2.419 -5.924 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.901 0.252 -6.566 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.629 -1.083 -5.750 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.616 -1.859 -4.549 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.087 0.816 -4.986 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.074 -0.130 -2.234 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.560 2.192 -2.899 1.00 0.00 H new ATOM 359 N LEU A 24 -4.053 -0.208 -3.869 1.00 0.00 N ATOM 360 CA LEU A 24 -3.208 0.485 -2.906 1.00 0.00 C ATOM 361 C LEU A 24 -1.984 1.097 -3.575 1.00 0.00 C ATOM 362 O LEU A 24 -1.579 2.213 -3.250 1.00 0.00 O ATOM 363 CB LEU A 24 -2.778 -0.470 -1.787 1.00 0.00 C ATOM 364 CG LEU A 24 -3.337 -0.132 -0.402 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.741 -1.393 0.345 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.322 0.671 0.402 1.00 0.00 C ATOM 0 H LEU A 24 -4.064 -1.223 -3.769 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.795 1.296 -2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.089 -1.481 -2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.689 -0.476 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.230 0.478 -0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.135 -1.125 1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.508 -1.922 -0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.871 -2.038 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.736 0.902 1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.409 0.088 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.094 1.598 -0.123 1.00 0.00 H new ATOM 378 N LEU A 25 -1.392 0.356 -4.498 1.00 0.00 N ATOM 379 CA LEU A 25 -0.203 0.819 -5.201 1.00 0.00 C ATOM 380 C LEU A 25 -0.508 2.020 -6.095 1.00 0.00 C ATOM 381 O LEU A 25 0.229 3.005 -6.098 1.00 0.00 O ATOM 382 CB LEU A 25 0.338 -0.332 -6.050 1.00 0.00 C ATOM 383 CG LEU A 25 1.780 -0.206 -6.546 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.018 -1.220 -7.647 1.00 0.00 C ATOM 385 CD2 LEU A 25 2.079 1.199 -7.050 1.00 0.00 C ATOM 0 H LEU A 25 -1.715 -0.570 -4.779 1.00 0.00 H new ATOM 0 HA LEU A 25 0.537 1.137 -4.466 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.258 -1.250 -5.468 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.311 -0.448 -6.918 1.00 0.00 H new ATOM 0 HG LEU A 25 2.451 -0.402 -5.710 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.044 -1.135 -8.004 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.851 -2.225 -7.259 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.330 -1.031 -8.471 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.112 1.250 -7.394 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.409 1.440 -7.876 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.930 1.915 -6.242 1.00 0.00 H new ATOM 397 N LYS A 26 -1.589 1.933 -6.857 1.00 0.00 N ATOM 398 CA LYS A 26 -1.972 3.015 -7.757 1.00 0.00 C ATOM 399 C LYS A 26 -2.674 4.154 -7.027 1.00 0.00 C ATOM 400 O LYS A 26 -2.455 5.327 -7.326 1.00 0.00 O ATOM 401 CB LYS A 26 -2.885 2.482 -8.858 1.00 0.00 C ATOM 402 CG LYS A 26 -2.361 1.225 -9.529 1.00 0.00 C ATOM 403 CD LYS A 26 -1.454 1.553 -10.706 1.00 0.00 C ATOM 404 CE LYS A 26 -0.032 1.069 -10.467 1.00 0.00 C ATOM 405 NZ LYS A 26 0.686 0.803 -11.744 1.00 0.00 N ATOM 0 H LYS A 26 -2.215 1.128 -6.871 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.053 3.412 -8.189 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.868 2.275 -8.434 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.020 3.257 -9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.812 0.626 -8.802 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.199 0.619 -9.873 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.849 1.091 -11.611 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.449 2.630 -10.874 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.514 1.817 -9.892 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.054 0.159 -9.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.651 0.475 -11.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.179 0.071 -12.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.730 1.677 -12.306 1.00 0.00 H new ATOM 419 N ASP A 27 -3.553 3.794 -6.103 1.00 0.00 N ATOM 420 CA ASP A 27 -4.335 4.784 -5.362 1.00 0.00 C ATOM 421 C ASP A 27 -3.598 5.369 -4.158 1.00 0.00 C ATOM 422 O ASP A 27 -3.638 6.578 -3.931 1.00 0.00 O ATOM 423 CB ASP A 27 -5.656 4.169 -4.902 1.00 0.00 C ATOM 424 CG ASP A 27 -6.684 5.219 -4.530 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.618 4.892 -3.767 1.00 0.00 O ATOM 426 OD2 ASP A 27 -6.556 6.369 -5.001 1.00 0.00 O ATOM 0 H ASP A 27 -3.745 2.826 -5.846 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.515 5.609 -6.052 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.056 3.538 -5.696 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.473 3.523 -4.043 1.00 0.00 H new ATOM 431 N HIS A 28 -2.963 4.514 -3.365 1.00 0.00 N ATOM 432 CA HIS A 28 -2.269 4.977 -2.164 1.00 0.00 C ATOM 433 C HIS A 28 -0.761 5.127 -2.373 1.00 0.00 C ATOM 434 O HIS A 28 -0.083 5.757 -1.562 1.00 0.00 O ATOM 435 CB HIS A 28 -2.531 4.019 -1.000 1.00 0.00 C ATOM 436 CG HIS A 28 -3.980 3.865 -0.642 1.00 0.00 C ATOM 437 ND1 HIS A 28 -4.691 4.815 0.063 1.00 0.00 N ATOM 438 CD2 HIS A 28 -4.842 2.843 -0.858 1.00 0.00 C ATOM 439 CE1 HIS A 28 -5.923 4.378 0.268 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.036 3.183 -0.282 1.00 0.00 N ATOM 0 H HIS A 28 -2.913 3.508 -3.527 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.667 5.965 -1.933 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.125 3.039 -1.252 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.988 4.373 -0.124 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.324 5.713 0.377 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.627 1.927 -1.388 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -6.703 4.908 0.795 1.00 0.00 H new ATOM 448 N VAL A 29 -0.235 4.548 -3.445 1.00 0.00 N ATOM 449 CA VAL A 29 1.199 4.632 -3.720 1.00 0.00 C ATOM 450 C VAL A 29 1.452 5.223 -5.095 1.00 0.00 C ATOM 451 O VAL A 29 2.362 4.810 -5.813 1.00 0.00 O ATOM 452 CB VAL A 29 1.877 3.255 -3.624 1.00 0.00 C ATOM 453 CG1 VAL A 29 3.385 3.406 -3.498 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.311 2.474 -2.452 1.00 0.00 C ATOM 0 H VAL A 29 -0.771 4.020 -4.134 1.00 0.00 H new ATOM 0 HA VAL A 29 1.631 5.284 -2.961 1.00 0.00 H new ATOM 0 HB VAL A 29 1.672 2.700 -4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.845 2.420 -3.431 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.773 3.929 -4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.620 3.977 -2.600 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.798 1.501 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.489 3.025 -1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.239 2.335 -2.591 1.00 0.00 H new ATOM 464 N SER A 30 0.632 6.197 -5.446 1.00 0.00 N ATOM 465 CA SER A 30 0.736 6.871 -6.726 1.00 0.00 C ATOM 466 C SER A 30 2.039 7.662 -6.832 1.00 0.00 C ATOM 467 O SER A 30 2.485 7.993 -7.930 1.00 0.00 O ATOM 468 CB SER A 30 -0.462 7.795 -6.898 1.00 0.00 C ATOM 469 OG SER A 30 -0.243 8.739 -7.932 1.00 0.00 O ATOM 0 H SER A 30 -0.123 6.542 -4.853 1.00 0.00 H new ATOM 0 HA SER A 30 0.742 6.124 -7.519 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.349 7.204 -7.125 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.658 8.318 -5.962 1.00 0.00 H new ATOM 0 HG SER A 30 -1.030 9.317 -8.019 1.00 0.00 H new ATOM 475 N GLN A 31 2.644 7.961 -5.681 1.00 0.00 N ATOM 476 CA GLN A 31 3.900 8.711 -5.629 1.00 0.00 C ATOM 477 C GLN A 31 3.886 9.903 -6.584 1.00 0.00 C ATOM 478 O GLN A 31 4.185 9.766 -7.771 1.00 0.00 O ATOM 479 CB GLN A 31 5.088 7.796 -5.949 1.00 0.00 C ATOM 480 CG GLN A 31 4.903 6.960 -7.204 1.00 0.00 C ATOM 481 CD GLN A 31 6.140 6.158 -7.556 1.00 0.00 C ATOM 482 OE1 GLN A 31 6.718 5.481 -6.705 1.00 0.00 O ATOM 483 NE2 GLN A 31 6.555 6.231 -8.815 1.00 0.00 N ATOM 0 H GLN A 31 2.281 7.693 -4.766 1.00 0.00 H new ATOM 0 HA GLN A 31 4.008 9.095 -4.614 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.984 8.407 -6.060 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.259 7.130 -5.103 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.062 6.281 -7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.649 7.614 -8.038 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.046 6.804 -9.487 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.383 5.714 -9.110 1.00 0.00 H new ATOM 492 N ASP A 32 3.539 11.072 -6.056 1.00 0.00 N ATOM 493 CA ASP A 32 3.489 12.288 -6.857 1.00 0.00 C ATOM 494 C ASP A 32 4.885 12.876 -7.040 1.00 0.00 C ATOM 495 O ASP A 32 5.188 13.472 -8.073 1.00 0.00 O ATOM 496 CB ASP A 32 2.571 13.319 -6.199 1.00 0.00 C ATOM 497 CG ASP A 32 2.977 13.626 -4.771 1.00 0.00 C ATOM 498 OD1 ASP A 32 3.465 14.748 -4.521 1.00 0.00 O ATOM 499 OD2 ASP A 32 2.807 12.745 -3.903 1.00 0.00 O ATOM 0 H ASP A 32 3.288 11.202 -5.076 1.00 0.00 H new ATOM 0 HA ASP A 32 3.091 12.031 -7.839 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.584 14.239 -6.783 1.00 0.00 H new ATOM 0 HB3 ASP A 32 1.546 12.949 -6.211 1.00 0.00 H new ATOM 504 N PHE A 33 5.730 12.703 -6.029 1.00 0.00 N ATOM 505 CA PHE A 33 7.095 13.214 -6.076 1.00 0.00 C ATOM 506 C PHE A 33 8.101 12.071 -6.150 1.00 0.00 C ATOM 507 O PHE A 33 9.070 12.132 -6.906 1.00 0.00 O ATOM 508 CB PHE A 33 7.380 14.078 -4.847 1.00 0.00 C ATOM 509 CG PHE A 33 6.727 15.429 -4.898 1.00 0.00 C ATOM 510 CD1 PHE A 33 5.979 15.893 -3.828 1.00 0.00 C ATOM 511 CD2 PHE A 33 6.862 16.236 -6.016 1.00 0.00 C ATOM 512 CE1 PHE A 33 5.378 17.137 -3.872 1.00 0.00 C ATOM 513 CE2 PHE A 33 6.263 17.480 -6.067 1.00 0.00 C ATOM 514 CZ PHE A 33 5.520 17.931 -4.993 1.00 0.00 C ATOM 0 H PHE A 33 5.493 12.212 -5.167 1.00 0.00 H new ATOM 0 HA PHE A 33 7.197 13.824 -6.974 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.038 13.552 -3.956 1.00 0.00 H new ATOM 0 HB3 PHE A 33 8.458 14.208 -4.746 1.00 0.00 H new ATOM 0 HD1 PHE A 33 5.864 15.276 -2.949 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.442 15.888 -6.858 1.00 0.00 H new ATOM 0 HE1 PHE A 33 4.798 17.488 -3.031 1.00 0.00 H new ATOM 0 HE2 PHE A 33 6.375 18.099 -6.945 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.051 18.903 -5.030 1.00 0.00 H new ATOM 524 N LYS A 34 7.864 11.030 -5.358 1.00 0.00 N ATOM 525 CA LYS A 34 8.748 9.871 -5.332 1.00 0.00 C ATOM 526 C LYS A 34 10.136 10.255 -4.829 1.00 0.00 C ATOM 527 O LYS A 34 10.918 10.878 -5.549 1.00 0.00 O ATOM 528 CB LYS A 34 8.848 9.247 -6.727 1.00 0.00 C ATOM 529 CG LYS A 34 8.561 7.756 -6.746 1.00 0.00 C ATOM 530 CD LYS A 34 9.792 6.947 -6.371 1.00 0.00 C ATOM 531 CE LYS A 34 9.418 5.565 -5.860 1.00 0.00 C ATOM 532 NZ LYS A 34 10.613 4.787 -5.432 1.00 0.00 N ATOM 0 H LYS A 34 7.066 10.966 -4.725 1.00 0.00 H new ATOM 0 HA LYS A 34 8.325 9.138 -4.645 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.149 9.752 -7.393 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.848 9.421 -7.123 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.751 7.531 -6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.220 7.463 -7.739 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.443 6.851 -7.240 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.358 7.478 -5.606 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.729 5.663 -5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.891 5.019 -6.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.314 3.851 -5.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.259 4.671 -6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.102 5.295 -4.667 1.00 0.00 H new ATOM 546 N HIS A 35 10.436 9.879 -3.591 1.00 0.00 N ATOM 547 CA HIS A 35 11.730 10.183 -2.992 1.00 0.00 C ATOM 548 C HIS A 35 12.689 9.002 -3.139 1.00 0.00 C ATOM 549 O HIS A 35 12.404 7.902 -2.666 1.00 0.00 O ATOM 550 CB HIS A 35 11.557 10.532 -1.513 1.00 0.00 C ATOM 551 CG HIS A 35 10.437 11.491 -1.251 1.00 0.00 C ATOM 552 ND1 HIS A 35 9.445 11.255 -0.322 1.00 0.00 N ATOM 553 CD2 HIS A 35 10.153 12.695 -1.804 1.00 0.00 C ATOM 554 CE1 HIS A 35 8.600 12.271 -0.315 1.00 0.00 C ATOM 555 NE2 HIS A 35 9.008 13.157 -1.205 1.00 0.00 N ATOM 0 H HIS A 35 9.800 9.363 -2.982 1.00 0.00 H new ATOM 0 HA HIS A 35 12.155 11.040 -3.515 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.379 9.616 -0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.486 10.961 -1.138 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.722 13.197 -2.573 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.725 12.361 0.312 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.546 14.042 -1.414 1.00 0.00 H new ATOM 564 N PRO A 36 13.842 9.210 -3.802 1.00 0.00 N ATOM 565 CA PRO A 36 14.834 8.152 -4.006 1.00 0.00 C ATOM 566 C PRO A 36 15.690 7.908 -2.768 1.00 0.00 C ATOM 567 O PRO A 36 16.133 6.787 -2.519 1.00 0.00 O ATOM 568 CB PRO A 36 15.688 8.701 -5.146 1.00 0.00 C ATOM 569 CG PRO A 36 15.632 10.180 -4.973 1.00 0.00 C ATOM 570 CD PRO A 36 14.270 10.488 -4.407 1.00 0.00 C ATOM 0 HA PRO A 36 14.371 7.189 -4.220 1.00 0.00 H new ATOM 0 HB2 PRO A 36 16.712 8.333 -5.088 1.00 0.00 H new ATOM 0 HB3 PRO A 36 15.295 8.400 -6.117 1.00 0.00 H new ATOM 0 HG2 PRO A 36 16.419 10.523 -4.301 1.00 0.00 H new ATOM 0 HG3 PRO A 36 15.782 10.689 -5.925 1.00 0.00 H new ATOM 0 HD2 PRO A 36 14.316 11.286 -3.666 1.00 0.00 H new ATOM 0 HD3 PRO A 36 13.578 10.814 -5.184 1.00 0.00 H new ATOM 578 N MET A 37 15.924 8.965 -1.998 1.00 0.00 N ATOM 579 CA MET A 37 16.732 8.866 -0.788 1.00 0.00 C ATOM 580 C MET A 37 15.883 8.441 0.406 1.00 0.00 C ATOM 581 O MET A 37 16.347 7.707 1.279 1.00 0.00 O ATOM 582 CB MET A 37 17.413 10.204 -0.493 1.00 0.00 C ATOM 583 CG MET A 37 18.754 10.063 0.208 1.00 0.00 C ATOM 584 SD MET A 37 20.134 9.955 -0.947 1.00 0.00 S ATOM 585 CE MET A 37 21.512 10.321 0.137 1.00 0.00 C ATOM 0 H MET A 37 15.566 9.900 -2.190 1.00 0.00 H new ATOM 0 HA MET A 37 17.495 8.105 -0.955 1.00 0.00 H new ATOM 0 HB2 MET A 37 17.557 10.743 -1.429 1.00 0.00 H new ATOM 0 HB3 MET A 37 16.751 10.810 0.125 1.00 0.00 H new ATOM 0 HG2 MET A 37 18.905 10.916 0.870 1.00 0.00 H new ATOM 0 HG3 MET A 37 18.740 9.172 0.835 1.00 0.00 H new ATOM 0 HE1 MET A 37 22.441 10.292 -0.433 1.00 0.00 H new ATOM 0 HE2 MET A 37 21.382 11.313 0.569 1.00 0.00 H new ATOM 0 HE3 MET A 37 21.553 9.580 0.936 1.00 0.00 H new ATOM 595 N GLU A 38 14.640 8.910 0.442 1.00 0.00 N ATOM 596 CA GLU A 38 13.732 8.579 1.534 1.00 0.00 C ATOM 597 C GLU A 38 13.027 7.246 1.277 1.00 0.00 C ATOM 598 O GLU A 38 12.244 7.122 0.336 1.00 0.00 O ATOM 599 CB GLU A 38 12.695 9.689 1.714 1.00 0.00 C ATOM 600 CG GLU A 38 11.955 9.620 3.040 1.00 0.00 C ATOM 601 CD GLU A 38 12.860 9.884 4.228 1.00 0.00 C ATOM 602 OE1 GLU A 38 13.029 11.066 4.594 1.00 0.00 O ATOM 603 OE2 GLU A 38 13.398 8.908 4.792 1.00 0.00 O ATOM 0 H GLU A 38 14.239 9.519 -0.271 1.00 0.00 H new ATOM 0 HA GLU A 38 14.321 8.486 2.446 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.192 10.656 1.635 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.972 9.635 0.900 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.144 10.348 3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.500 8.635 3.147 1.00 0.00 H new ATOM 610 N PRO A 39 13.295 6.226 2.115 1.00 0.00 N ATOM 611 CA PRO A 39 12.680 4.902 1.971 1.00 0.00 C ATOM 612 C PRO A 39 11.158 4.963 1.963 1.00 0.00 C ATOM 613 O PRO A 39 10.559 5.895 2.501 1.00 0.00 O ATOM 614 CB PRO A 39 13.169 4.137 3.202 1.00 0.00 C ATOM 615 CG PRO A 39 14.425 4.829 3.603 1.00 0.00 C ATOM 616 CD PRO A 39 14.217 6.279 3.265 1.00 0.00 C ATOM 0 HA PRO A 39 12.954 4.436 1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.430 4.162 4.003 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.352 3.088 2.969 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.621 4.699 4.667 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.284 4.422 3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 39 13.787 6.830 4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.155 6.771 3.007 1.00 0.00 H new ATOM 624 N LEU A 40 10.539 3.961 1.350 1.00 0.00 N ATOM 625 CA LEU A 40 9.088 3.895 1.270 1.00 0.00 C ATOM 626 C LEU A 40 8.522 3.119 2.457 1.00 0.00 C ATOM 627 O LEU A 40 8.732 1.914 2.586 1.00 0.00 O ATOM 628 CB LEU A 40 8.666 3.242 -0.047 1.00 0.00 C ATOM 629 CG LEU A 40 7.959 4.174 -1.034 1.00 0.00 C ATOM 630 CD1 LEU A 40 8.337 3.824 -2.464 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.451 4.106 -0.847 1.00 0.00 C ATOM 0 H LEU A 40 11.022 3.183 0.901 1.00 0.00 H new ATOM 0 HA LEU A 40 8.688 4.909 1.303 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.551 2.830 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.005 2.404 0.176 1.00 0.00 H new ATOM 0 HG LEU A 40 8.283 5.195 -0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.825 4.497 -3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.415 3.927 -2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.043 2.796 -2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.966 4.775 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.109 3.085 -1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.196 4.409 0.169 1.00 0.00 H new ATOM 643 N ALA A 41 7.820 3.834 3.329 1.00 0.00 N ATOM 644 CA ALA A 41 7.232 3.244 4.527 1.00 0.00 C ATOM 645 C ALA A 41 5.729 3.037 4.383 1.00 0.00 C ATOM 646 O ALA A 41 5.060 3.756 3.641 1.00 0.00 O ATOM 647 CB ALA A 41 7.530 4.115 5.739 1.00 0.00 C ATOM 0 H ALA A 41 7.643 4.833 3.227 1.00 0.00 H new ATOM 0 HA ALA A 41 7.684 2.262 4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.087 3.666 6.628 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.609 4.196 5.873 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.108 5.108 5.586 1.00 0.00 H new ATOM 653 N CYS A 42 5.202 2.050 5.107 1.00 0.00 N ATOM 654 CA CYS A 42 3.775 1.751 5.069 1.00 0.00 C ATOM 655 C CYS A 42 2.989 2.969 5.531 1.00 0.00 C ATOM 656 O CYS A 42 3.423 3.699 6.422 1.00 0.00 O ATOM 657 CB CYS A 42 3.451 0.561 5.975 1.00 0.00 C ATOM 658 SG CYS A 42 2.052 -0.451 5.422 1.00 0.00 S ATOM 0 H CYS A 42 5.743 1.446 5.726 1.00 0.00 H new ATOM 0 HA CYS A 42 3.497 1.498 4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.334 -0.073 6.049 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.240 0.932 6.978 1.00 0.00 H new ATOM 663 N ASN A 43 1.852 3.202 4.898 1.00 0.00 N ATOM 664 CA ASN A 43 1.027 4.354 5.220 1.00 0.00 C ATOM 665 C ASN A 43 -0.241 3.951 5.963 1.00 0.00 C ATOM 666 O ASN A 43 -1.306 4.532 5.754 1.00 0.00 O ATOM 667 CB ASN A 43 0.686 5.104 3.934 1.00 0.00 C ATOM 668 CG ASN A 43 1.929 5.413 3.120 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.540 4.377 2.547 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 2.337 6.568 3.005 1.00 0.00 N flip ATOM 0 H ASN A 43 1.479 2.608 4.157 1.00 0.00 H new ATOM 0 HA ASN A 43 1.590 5.008 5.886 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.002 4.507 3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.171 6.033 4.180 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.839 7.333 3.461 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.173 6.761 2.454 1.00 0.00 H new ATOM 677 N TRP A 44 -0.116 2.965 6.844 1.00 0.00 N ATOM 678 CA TRP A 44 -1.250 2.500 7.631 1.00 0.00 C ATOM 679 C TRP A 44 -1.285 3.203 8.984 1.00 0.00 C ATOM 680 O TRP A 44 -0.247 3.569 9.533 1.00 0.00 O ATOM 681 CB TRP A 44 -1.196 0.983 7.816 1.00 0.00 C ATOM 682 CG TRP A 44 -2.390 0.278 7.246 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.623 0.155 7.820 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.465 -0.395 5.986 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.456 -0.563 6.996 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.770 -0.910 5.865 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.557 -0.615 4.948 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.186 -1.631 4.750 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.971 -1.329 3.841 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.276 -1.830 3.749 1.00 0.00 C ATOM 0 H TRP A 44 0.758 2.473 7.030 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.164 2.745 7.090 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.293 0.597 7.342 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.120 0.755 8.879 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.902 0.562 8.780 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.428 -0.799 7.196 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.549 -0.233 5.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.191 -2.019 4.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.277 -1.504 3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.569 -2.385 2.870 1.00 0.00 H new ATOM 701 N GLU A 45 -2.489 3.404 9.504 1.00 0.00 N ATOM 702 CA GLU A 45 -2.678 4.082 10.782 1.00 0.00 C ATOM 703 C GLU A 45 -1.791 3.509 11.889 1.00 0.00 C ATOM 704 O GLU A 45 -1.051 4.247 12.540 1.00 0.00 O ATOM 705 CB GLU A 45 -4.146 4.003 11.207 1.00 0.00 C ATOM 706 CG GLU A 45 -4.751 2.615 11.062 1.00 0.00 C ATOM 707 CD GLU A 45 -6.120 2.640 10.412 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.190 2.538 9.170 1.00 0.00 O ATOM 709 OE2 GLU A 45 -7.124 2.760 11.147 1.00 0.00 O ATOM 0 H GLU A 45 -3.356 3.105 9.057 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.386 5.122 10.636 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.232 4.320 12.246 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.726 4.707 10.610 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.082 1.992 10.468 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.829 2.152 12.046 1.00 0.00 H new ATOM 716 N ASP A 46 -1.887 2.204 12.125 1.00 0.00 N ATOM 717 CA ASP A 46 -1.109 1.566 13.185 1.00 0.00 C ATOM 718 C ASP A 46 0.121 0.826 12.658 1.00 0.00 C ATOM 719 O ASP A 46 1.089 0.629 13.392 1.00 0.00 O ATOM 720 CB ASP A 46 -1.993 0.596 13.970 1.00 0.00 C ATOM 721 CG ASP A 46 -2.796 1.292 15.051 1.00 0.00 C ATOM 722 OD1 ASP A 46 -3.871 1.842 14.731 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.351 1.287 16.218 1.00 0.00 O ATOM 0 H ASP A 46 -2.491 1.570 11.601 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.751 2.363 13.836 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.673 0.092 13.284 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.369 -0.174 14.424 1.00 0.00 H new ATOM 728 N CYS A 47 0.082 0.399 11.401 1.00 0.00 N ATOM 729 CA CYS A 47 1.206 -0.336 10.824 1.00 0.00 C ATOM 730 C CYS A 47 2.466 0.519 10.753 1.00 0.00 C ATOM 731 O CYS A 47 2.414 1.703 10.419 1.00 0.00 O ATOM 732 CB CYS A 47 0.864 -0.860 9.430 1.00 0.00 C ATOM 733 SG CYS A 47 1.978 -2.160 8.854 1.00 0.00 S ATOM 0 H CYS A 47 -0.704 0.545 10.767 1.00 0.00 H new ATOM 0 HA CYS A 47 1.401 -1.181 11.485 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.156 -1.243 9.435 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.890 -0.031 8.723 1.00 0.00 H new ATOM 738 N ASP A 48 3.602 -0.104 11.057 1.00 0.00 N ATOM 739 CA ASP A 48 4.891 0.575 11.018 1.00 0.00 C ATOM 740 C ASP A 48 5.820 -0.105 10.015 1.00 0.00 C ATOM 741 O ASP A 48 7.043 -0.016 10.122 1.00 0.00 O ATOM 742 CB ASP A 48 5.533 0.580 12.407 1.00 0.00 C ATOM 743 CG ASP A 48 4.864 1.560 13.350 1.00 0.00 C ATOM 744 OD1 ASP A 48 5.563 2.115 14.224 1.00 0.00 O ATOM 745 OD2 ASP A 48 3.641 1.774 13.215 1.00 0.00 O ATOM 0 H ASP A 48 3.654 -1.084 11.335 1.00 0.00 H new ATOM 0 HA ASP A 48 4.728 1.606 10.703 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.480 -0.422 12.832 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.589 0.832 12.315 1.00 0.00 H new ATOM 750 N PHE A 49 5.222 -0.784 9.039 1.00 0.00 N ATOM 751 CA PHE A 49 5.976 -1.484 8.006 1.00 0.00 C ATOM 752 C PHE A 49 6.782 -0.506 7.161 1.00 0.00 C ATOM 753 O PHE A 49 6.332 0.601 6.873 1.00 0.00 O ATOM 754 CB PHE A 49 5.047 -2.311 7.115 1.00 0.00 C ATOM 755 CG PHE A 49 5.678 -2.713 5.810 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.507 -1.936 4.676 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.444 -3.864 5.720 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.083 -2.299 3.478 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.025 -4.231 4.521 1.00 0.00 C ATOM 760 CZ PHE A 49 6.842 -3.446 3.398 1.00 0.00 C ATOM 0 H PHE A 49 4.210 -0.863 8.943 1.00 0.00 H new ATOM 0 HA PHE A 49 6.669 -2.161 8.505 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.741 -3.207 7.654 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.143 -1.737 6.912 1.00 0.00 H new ATOM 0 HD1 PHE A 49 4.915 -1.035 4.732 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.588 -4.480 6.595 1.00 0.00 H new ATOM 0 HE1 PHE A 49 5.939 -1.684 2.602 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.621 -5.130 4.461 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.293 -3.731 2.459 1.00 0.00 H new ATOM 770 N LEU A 50 7.977 -0.927 6.774 1.00 0.00 N ATOM 771 CA LEU A 50 8.857 -0.094 5.962 1.00 0.00 C ATOM 772 C LEU A 50 9.456 -0.892 4.808 1.00 0.00 C ATOM 773 O LEU A 50 9.708 -2.091 4.932 1.00 0.00 O ATOM 774 CB LEU A 50 9.973 0.499 6.824 1.00 0.00 C ATOM 775 CG LEU A 50 11.015 1.322 6.060 1.00 0.00 C ATOM 776 CD1 LEU A 50 11.279 2.644 6.766 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.307 0.534 5.901 1.00 0.00 C ATOM 0 H LEU A 50 8.362 -1.842 7.009 1.00 0.00 H new ATOM 0 HA LEU A 50 8.261 0.717 5.544 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.523 1.131 7.589 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.483 -0.314 7.341 1.00 0.00 H new ATOM 0 HG LEU A 50 10.619 1.538 5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.022 3.213 6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.353 3.216 6.825 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.651 2.451 7.772 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.035 1.135 5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.705 0.286 6.885 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.108 -0.384 5.348 1.00 0.00 H new ATOM 789 N GLY A 51 9.681 -0.216 3.686 1.00 0.00 N ATOM 790 CA GLY A 51 10.248 -0.872 2.522 1.00 0.00 C ATOM 791 C GLY A 51 11.236 0.011 1.784 1.00 0.00 C ATOM 792 O GLY A 51 11.337 1.206 2.062 1.00 0.00 O ATOM 0 H GLY A 51 9.480 0.776 3.562 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.747 -1.790 2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.445 -1.160 1.843 1.00 0.00 H new ATOM 796 N ASP A 52 11.968 -0.579 0.844 1.00 0.00 N ATOM 797 CA ASP A 52 12.955 0.163 0.067 1.00 0.00 C ATOM 798 C ASP A 52 12.341 0.715 -1.216 1.00 0.00 C ATOM 799 O ASP A 52 12.736 1.777 -1.696 1.00 0.00 O ATOM 800 CB ASP A 52 14.146 -0.735 -0.269 1.00 0.00 C ATOM 801 CG ASP A 52 14.900 -1.183 0.968 1.00 0.00 C ATOM 802 OD1 ASP A 52 14.935 -2.402 1.233 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.456 -0.313 1.670 1.00 0.00 O ATOM 0 H ASP A 52 11.897 -1.567 0.602 1.00 0.00 H new ATOM 0 HA ASP A 52 13.298 1.003 0.671 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.794 -1.611 -0.814 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.826 -0.199 -0.931 1.00 0.00 H new ATOM 808 N ASP A 53 11.376 -0.013 -1.767 1.00 0.00 N ATOM 809 CA ASP A 53 10.710 0.407 -2.996 1.00 0.00 C ATOM 810 C ASP A 53 9.200 0.224 -2.888 1.00 0.00 C ATOM 811 O ASP A 53 8.709 -0.447 -1.979 1.00 0.00 O ATOM 812 CB ASP A 53 11.247 -0.387 -4.189 1.00 0.00 C ATOM 813 CG ASP A 53 10.948 0.287 -5.514 1.00 0.00 C ATOM 814 OD1 ASP A 53 11.874 0.889 -6.096 1.00 0.00 O ATOM 815 OD2 ASP A 53 9.787 0.212 -5.969 1.00 0.00 O ATOM 0 H ASP A 53 11.037 -0.895 -1.383 1.00 0.00 H new ATOM 0 HA ASP A 53 10.919 1.466 -3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 53 12.325 -0.512 -4.083 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.808 -1.385 -4.185 1.00 0.00 H new ATOM 820 N THR A 54 8.467 0.824 -3.821 1.00 0.00 N ATOM 821 CA THR A 54 7.012 0.726 -3.830 1.00 0.00 C ATOM 822 C THR A 54 6.566 -0.727 -3.946 1.00 0.00 C ATOM 823 O THR A 54 5.539 -1.118 -3.393 1.00 0.00 O ATOM 824 CB THR A 54 6.430 1.543 -4.985 1.00 0.00 C ATOM 825 OG1 THR A 54 6.928 1.081 -6.228 1.00 0.00 O ATOM 826 CG2 THR A 54 6.736 3.021 -4.888 1.00 0.00 C ATOM 0 H THR A 54 8.857 1.383 -4.580 1.00 0.00 H new ATOM 0 HA THR A 54 6.641 1.128 -2.887 1.00 0.00 H new ATOM 0 HB THR A 54 5.351 1.408 -4.918 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.829 0.715 -6.104 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.294 3.541 -5.738 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.319 3.419 -3.963 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.816 3.170 -4.893 1.00 0.00 H new ATOM 834 N ALA A 55 7.346 -1.523 -4.670 1.00 0.00 N ATOM 835 CA ALA A 55 7.030 -2.933 -4.859 1.00 0.00 C ATOM 836 C ALA A 55 7.147 -3.702 -3.547 1.00 0.00 C ATOM 837 O ALA A 55 6.367 -4.613 -3.275 1.00 0.00 O ATOM 838 CB ALA A 55 7.939 -3.541 -5.918 1.00 0.00 C ATOM 0 H ALA A 55 8.200 -1.216 -5.135 1.00 0.00 H new ATOM 0 HA ALA A 55 5.997 -3.007 -5.200 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.692 -4.594 -6.049 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.799 -3.016 -6.863 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.978 -3.449 -5.602 1.00 0.00 H new ATOM 844 N SER A 56 8.125 -3.327 -2.735 1.00 0.00 N ATOM 845 CA SER A 56 8.337 -3.980 -1.451 1.00 0.00 C ATOM 846 C SER A 56 7.109 -3.829 -0.560 1.00 0.00 C ATOM 847 O SER A 56 6.791 -4.719 0.228 1.00 0.00 O ATOM 848 CB SER A 56 9.565 -3.394 -0.753 1.00 0.00 C ATOM 849 OG SER A 56 10.762 -3.937 -1.283 1.00 0.00 O ATOM 0 H SER A 56 8.783 -2.576 -2.942 1.00 0.00 H new ATOM 0 HA SER A 56 8.506 -5.041 -1.632 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.571 -2.310 -0.870 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.511 -3.599 0.316 1.00 0.00 H new ATOM 0 HG SER A 56 11.532 -3.545 -0.821 1.00 0.00 H new ATOM 855 N ILE A 57 6.420 -2.697 -0.689 1.00 0.00 N ATOM 856 CA ILE A 57 5.230 -2.443 0.108 1.00 0.00 C ATOM 857 C ILE A 57 4.070 -3.307 -0.358 1.00 0.00 C ATOM 858 O ILE A 57 3.393 -3.936 0.452 1.00 0.00 O ATOM 859 CB ILE A 57 4.810 -0.956 0.062 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.939 -0.066 0.572 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.553 -0.729 0.886 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.786 1.385 0.174 1.00 0.00 C ATOM 0 H ILE A 57 6.666 -1.947 -1.335 1.00 0.00 H new ATOM 0 HA ILE A 57 5.483 -2.698 1.137 1.00 0.00 H new ATOM 0 HB ILE A 57 4.598 -0.694 -0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.983 -0.134 1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.888 -0.442 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.274 0.324 0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.741 -1.337 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.741 -1.010 1.922 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.623 1.961 0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.772 1.465 -0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.853 1.777 0.578 1.00 0.00 H new ATOM 874 N VAL A 58 3.846 -3.336 -1.669 1.00 0.00 N ATOM 875 CA VAL A 58 2.759 -4.119 -2.234 1.00 0.00 C ATOM 876 C VAL A 58 2.869 -5.578 -1.812 1.00 0.00 C ATOM 877 O VAL A 58 1.862 -6.246 -1.579 1.00 0.00 O ATOM 878 CB VAL A 58 2.715 -4.007 -3.773 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.724 -2.547 -4.197 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.864 -4.760 -4.432 1.00 0.00 C ATOM 0 H VAL A 58 4.403 -2.827 -2.355 1.00 0.00 H new ATOM 0 HA VAL A 58 1.827 -3.710 -1.844 1.00 0.00 H new ATOM 0 HB VAL A 58 1.787 -4.470 -4.109 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.693 -2.484 -5.285 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.854 -2.041 -3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.632 -2.068 -3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.794 -4.655 -5.515 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.813 -4.349 -4.088 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.808 -5.815 -4.166 1.00 0.00 H new ATOM 890 N ASN A 59 4.100 -6.059 -1.688 1.00 0.00 N ATOM 891 CA ASN A 59 4.334 -7.427 -1.260 1.00 0.00 C ATOM 892 C ASN A 59 3.921 -7.569 0.198 1.00 0.00 C ATOM 893 O ASN A 59 3.324 -8.564 0.598 1.00 0.00 O ATOM 894 CB ASN A 59 5.810 -7.797 -1.436 1.00 0.00 C ATOM 895 CG ASN A 59 6.136 -9.171 -0.882 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.227 -9.269 0.439 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.306 -10.132 -1.633 1.00 0.00 N flip ATOM 0 H ASN A 59 4.947 -5.522 -1.878 1.00 0.00 H new ATOM 0 HA ASN A 59 3.740 -8.105 -1.873 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.065 -7.766 -2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.430 -7.052 -0.937 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.226 -10.011 -2.643 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.526 -11.049 -1.245 1.00 0.00 H new ATOM 904 N HIS A 60 4.240 -6.552 0.986 1.00 0.00 N ATOM 905 CA HIS A 60 3.895 -6.541 2.398 1.00 0.00 C ATOM 906 C HIS A 60 2.387 -6.366 2.589 1.00 0.00 C ATOM 907 O HIS A 60 1.775 -7.046 3.411 1.00 0.00 O ATOM 908 CB HIS A 60 4.669 -5.430 3.117 1.00 0.00 C ATOM 909 CG HIS A 60 3.999 -4.923 4.358 1.00 0.00 C ATOM 910 ND1 HIS A 60 3.990 -5.617 5.548 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.260 -3.810 4.570 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.266 -4.956 6.435 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.813 -3.858 5.860 1.00 0.00 N ATOM 0 H HIS A 60 4.739 -5.721 0.668 1.00 0.00 H new ATOM 0 HA HIS A 60 4.176 -7.500 2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.660 -5.802 3.378 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.812 -4.597 2.428 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.467 -6.502 5.718 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.060 -3.028 3.852 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.078 -5.262 7.454 1.00 0.00 H new ATOM 921 N ILE A 61 1.799 -5.437 1.837 1.00 0.00 N ATOM 922 CA ILE A 61 0.367 -5.163 1.939 1.00 0.00 C ATOM 923 C ILE A 61 -0.473 -6.399 1.668 1.00 0.00 C ATOM 924 O ILE A 61 -1.433 -6.674 2.378 1.00 0.00 O ATOM 925 CB ILE A 61 -0.083 -4.059 0.966 1.00 0.00 C ATOM 926 CG1 ILE A 61 0.898 -2.881 1.006 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.501 -3.617 1.305 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.277 -1.536 0.676 1.00 0.00 C ATOM 0 H ILE A 61 2.291 -4.863 1.152 1.00 0.00 H new ATOM 0 HA ILE A 61 0.210 -4.832 2.966 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.085 -4.452 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.343 -2.828 2.000 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.709 -3.075 0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.814 -2.835 0.613 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.177 -4.468 1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.528 -3.231 2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.041 -0.760 0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.142 -1.566 -0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.514 -1.315 1.393 1.00 0.00 H new ATOM 940 N ASN A 62 -0.129 -7.134 0.629 1.00 0.00 N ATOM 941 CA ASN A 62 -0.889 -8.324 0.283 1.00 0.00 C ATOM 942 C ASN A 62 -0.769 -9.395 1.373 1.00 0.00 C ATOM 943 O ASN A 62 -1.735 -10.097 1.670 1.00 0.00 O ATOM 944 CB ASN A 62 -0.432 -8.876 -1.077 1.00 0.00 C ATOM 945 CG ASN A 62 0.447 -10.099 -0.937 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.086 -11.198 -1.361 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.608 -9.905 -0.337 1.00 0.00 N ATOM 0 H ASN A 62 0.661 -6.934 0.015 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.940 -8.044 0.208 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.307 -9.127 -1.677 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.112 -8.101 -1.616 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.252 -10.685 -0.207 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.861 -8.975 -0.003 1.00 0.00 H new ATOM 954 N ALA A 63 0.426 -9.531 1.947 1.00 0.00 N ATOM 955 CA ALA A 63 0.667 -10.535 2.979 1.00 0.00 C ATOM 956 C ALA A 63 0.181 -10.093 4.355 1.00 0.00 C ATOM 957 O ALA A 63 -0.441 -10.868 5.082 1.00 0.00 O ATOM 958 CB ALA A 63 2.148 -10.876 3.036 1.00 0.00 C ATOM 0 H ALA A 63 1.239 -8.960 1.715 1.00 0.00 H new ATOM 0 HA ALA A 63 0.092 -11.420 2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.319 -11.626 3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.468 -11.269 2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.719 -9.978 3.269 1.00 0.00 H new ATOM 964 N GLN A 64 0.488 -8.853 4.718 1.00 0.00 N ATOM 965 CA GLN A 64 0.102 -8.324 6.020 1.00 0.00 C ATOM 966 C GLN A 64 -1.215 -7.557 5.968 1.00 0.00 C ATOM 967 O GLN A 64 -1.849 -7.339 7.000 1.00 0.00 O ATOM 968 CB GLN A 64 1.213 -7.434 6.577 1.00 0.00 C ATOM 969 CG GLN A 64 2.145 -8.171 7.523 1.00 0.00 C ATOM 970 CD GLN A 64 3.557 -8.291 6.985 1.00 0.00 C ATOM 971 OE1 GLN A 64 3.678 -8.678 5.720 1.00 0.00 O flip ATOM 972 NE2 GLN A 64 4.529 -8.039 7.698 1.00 0.00 N flip ATOM 0 H GLN A 64 1.002 -8.197 4.130 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.049 -9.175 6.684 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.793 -7.025 5.749 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.766 -6.589 7.101 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.169 -7.650 8.480 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.748 -9.168 7.713 1.00 0.00 H new ATOM 0 HE21 GLN A 64 4.390 -7.745 8.665 1.00 0.00 H new ATOM 0 HE22 GLN A 64 5.473 -8.124 7.322 1.00 0.00 H new ATOM 981 N HIS A 65 -1.630 -7.149 4.775 1.00 0.00 N ATOM 982 CA HIS A 65 -2.884 -6.407 4.635 1.00 0.00 C ATOM 983 C HIS A 65 -3.799 -7.075 3.613 1.00 0.00 C ATOM 984 O HIS A 65 -4.925 -6.574 3.411 1.00 0.00 O ATOM 985 CB HIS A 65 -2.626 -4.950 4.227 1.00 0.00 C ATOM 986 CG HIS A 65 -1.778 -4.173 5.192 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.271 -3.602 6.348 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.464 -3.851 5.152 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.294 -2.962 6.973 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.189 -3.100 6.265 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.382 -8.094 3.024 1.00 0.00 O ATOM 0 H HIS A 65 -1.129 -7.314 3.902 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.376 -6.412 5.608 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.144 -4.940 3.250 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.584 -4.442 4.115 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.237 -3.663 6.671 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.240 -4.134 4.383 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.386 -2.420 7.903 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -7.637 1.982 -0.328 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.662 -2.410 6.597 1.00 0.00 ZN