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 31 THR OG1 : rot 180:sc= -0.259 USER MOD Set 1.2: A 88 LYS NZ :NH3+ -128:sc= -0.341 (180deg=-2.09!) USER MOD Set 2.1: A 39 TYR OH : rot 123:sc= -2.36! USER MOD Set 2.2: A 80 GLN : amide:sc= -1.66! C(o=-23!,f=-27!) USER MOD Set 2.3: A 83 HIS : no HD1:sc= -18.9! C(o=-23!,f=-35!) USER MOD Set 3.1: A 21 LYS NZ :NH3+ -163:sc= 0.43 (180deg=0) USER MOD Set 3.2: A 67 THR OG1 : rot 171:sc= -0.496 USER MOD Single : A 22 MET CE :methyl -126:sc= -10.5! (180deg=-17.4!) USER MOD Single : A 28 SER OG : rot -150:sc= -1.92! USER MOD Single : A 30 GLN : amide:sc= -0.641 X(o=-0.64,f=-0.63!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -2.32! C(o=-2.3!,f=-8.4!) USER MOD Single : A 42 GLN : amide:sc=-0.00316 X(o=-0.0032,f=0.023) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 89 THR OG1 : rot 7:sc= 1.32 USER MOD Single : A 93 LYS NZ :NH3+ -147:sc= 0.855 (180deg=-0.367) USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 21 -1.475 10.580 -1.882 1.00 0.00 N ATOM 15 CA LYS A 21 -1.015 9.786 -3.058 1.00 0.00 C ATOM 16 C LYS A 21 -1.839 8.502 -3.188 1.00 0.00 C ATOM 17 O LYS A 21 -2.462 8.056 -2.245 1.00 0.00 O ATOM 18 CB LYS A 21 0.446 9.455 -2.761 1.00 0.00 C ATOM 19 CG LYS A 21 0.525 8.580 -1.508 1.00 0.00 C ATOM 20 CD LYS A 21 1.410 9.260 -0.462 1.00 0.00 C ATOM 21 CE LYS A 21 2.611 8.366 -0.151 1.00 0.00 C ATOM 22 NZ LYS A 21 3.654 8.770 -1.134 1.00 0.00 N ATOM 0 HA LYS A 21 -1.130 10.332 -3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.892 8.936 -3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.015 10.373 -2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.474 8.416 -1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.931 7.601 -1.761 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.749 10.228 -0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.838 9.448 0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.956 8.510 0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.356 7.311 -0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.386 8.033 -1.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.219 8.893 -2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.086 9.667 -0.833 1.00 0.00 H new ATOM 36 N MET A 22 -1.848 7.904 -4.349 1.00 0.00 N ATOM 37 CA MET A 22 -2.632 6.648 -4.533 1.00 0.00 C ATOM 38 C MET A 22 -1.890 5.466 -3.904 1.00 0.00 C ATOM 39 O MET A 22 -0.710 5.536 -3.625 1.00 0.00 O ATOM 40 CB MET A 22 -2.749 6.467 -6.048 1.00 0.00 C ATOM 41 CG MET A 22 -3.174 5.030 -6.363 1.00 0.00 C ATOM 42 SD MET A 22 -3.804 4.942 -8.058 1.00 0.00 S ATOM 43 CE MET A 22 -4.804 3.447 -7.855 1.00 0.00 C ATOM 0 H MET A 22 -1.348 8.230 -5.176 1.00 0.00 H new ATOM 0 HA MET A 22 -3.610 6.699 -4.055 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.478 7.169 -6.453 1.00 0.00 H new ATOM 0 HB3 MET A 22 -1.794 6.687 -6.525 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.327 4.355 -6.244 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.942 4.705 -5.661 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.521 2.715 -8.611 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.635 3.028 -6.863 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.859 3.697 -7.968 1.00 0.00 H new ATOM 53 N PHE A 23 -2.576 4.380 -3.679 1.00 0.00 N ATOM 54 CA PHE A 23 -1.920 3.190 -3.068 1.00 0.00 C ATOM 55 C PHE A 23 -2.461 1.918 -3.716 1.00 0.00 C ATOM 56 O PHE A 23 -3.648 1.729 -3.806 1.00 0.00 O ATOM 57 CB PHE A 23 -2.319 3.240 -1.591 1.00 0.00 C ATOM 58 CG PHE A 23 -1.855 1.990 -0.882 1.00 0.00 C ATOM 59 CD1 PHE A 23 -0.791 1.247 -1.399 1.00 0.00 C ATOM 60 CD2 PHE A 23 -2.484 1.581 0.299 1.00 0.00 C ATOM 61 CE1 PHE A 23 -0.354 0.093 -0.740 1.00 0.00 C ATOM 62 CE2 PHE A 23 -2.048 0.427 0.961 1.00 0.00 C ATOM 63 CZ PHE A 23 -0.983 -0.318 0.440 1.00 0.00 C ATOM 0 H PHE A 23 -3.567 4.265 -3.893 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.838 3.192 -3.202 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.881 4.119 -1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.401 3.337 -1.502 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.305 1.564 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.306 2.156 0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.468 -0.480 -1.142 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.533 0.112 1.873 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.647 -1.209 0.949 1.00 0.00 H new ATOM 73 N ILE A 24 -1.605 1.047 -4.167 1.00 0.00 N ATOM 74 CA ILE A 24 -2.086 -0.212 -4.806 1.00 0.00 C ATOM 75 C ILE A 24 -1.851 -1.389 -3.848 1.00 0.00 C ATOM 76 O ILE A 24 -1.009 -1.319 -2.974 1.00 0.00 O ATOM 77 CB ILE A 24 -1.248 -0.341 -6.078 1.00 0.00 C ATOM 78 CG1 ILE A 24 -1.827 0.570 -7.166 1.00 0.00 C ATOM 79 CG2 ILE A 24 -1.273 -1.786 -6.573 1.00 0.00 C ATOM 80 CD1 ILE A 24 -2.023 1.983 -6.609 1.00 0.00 C ATOM 0 H ILE A 24 -0.591 1.151 -4.122 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.152 -0.205 -5.035 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.221 -0.050 -5.858 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.156 0.598 -8.025 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.779 0.172 -7.517 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.674 -1.870 -7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.863 -2.441 -5.804 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.301 -2.079 -6.789 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.435 2.627 -7.386 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.711 1.949 -5.764 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.063 2.381 -6.280 1.00 0.00 H new ATOM 92 N GLY A 25 -2.597 -2.458 -3.977 1.00 0.00 N ATOM 93 CA GLY A 25 -2.404 -3.602 -3.033 1.00 0.00 C ATOM 94 C GLY A 25 -2.484 -4.946 -3.760 1.00 0.00 C ATOM 95 O GLY A 25 -3.318 -5.159 -4.611 1.00 0.00 O ATOM 0 H GLY A 25 -3.321 -2.588 -4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.436 -3.510 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.164 -3.563 -2.252 1.00 0.00 H new ATOM 99 N GLY A 26 -1.624 -5.864 -3.408 1.00 0.00 N ATOM 100 CA GLY A 26 -1.643 -7.206 -4.059 1.00 0.00 C ATOM 101 C GLY A 26 -0.470 -7.310 -5.025 1.00 0.00 C ATOM 102 O GLY A 26 -0.509 -8.029 -6.004 1.00 0.00 O ATOM 0 H GLY A 26 -0.906 -5.741 -2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.579 -7.990 -3.305 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.583 -7.352 -4.592 1.00 0.00 H new ATOM 106 N LEU A 27 0.570 -6.584 -4.751 1.00 0.00 N ATOM 107 CA LEU A 27 1.766 -6.604 -5.634 1.00 0.00 C ATOM 108 C LEU A 27 2.214 -8.040 -5.912 1.00 0.00 C ATOM 109 O LEU A 27 2.574 -8.775 -5.013 1.00 0.00 O ATOM 110 CB LEU A 27 2.841 -5.853 -4.850 1.00 0.00 C ATOM 111 CG LEU A 27 3.346 -4.673 -5.678 1.00 0.00 C ATOM 112 CD1 LEU A 27 2.252 -3.608 -5.767 1.00 0.00 C ATOM 113 CD2 LEU A 27 4.586 -4.079 -5.008 1.00 0.00 C ATOM 0 H LEU A 27 0.646 -5.968 -3.942 1.00 0.00 H new ATOM 0 HA LEU A 27 1.565 -6.149 -6.604 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.434 -5.499 -3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.667 -6.523 -4.611 1.00 0.00 H new ATOM 0 HG LEU A 27 3.602 -5.013 -6.682 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.612 -2.765 -6.358 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.368 -4.033 -6.242 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.996 -3.265 -4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.949 -3.236 -5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.329 -3.737 -4.005 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.364 -4.839 -4.944 1.00 0.00 H new ATOM 125 N SER A 28 2.200 -8.441 -7.152 1.00 0.00 N ATOM 126 CA SER A 28 2.634 -9.828 -7.493 1.00 0.00 C ATOM 127 C SER A 28 4.080 -10.053 -7.050 1.00 0.00 C ATOM 128 O SER A 28 4.726 -9.167 -6.527 1.00 0.00 O ATOM 129 CB SER A 28 2.521 -9.919 -9.013 1.00 0.00 C ATOM 130 OG SER A 28 2.275 -11.269 -9.384 1.00 0.00 O ATOM 0 H SER A 28 1.907 -7.870 -7.945 1.00 0.00 H new ATOM 0 HA SER A 28 2.027 -10.583 -6.994 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.714 -9.279 -9.368 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.439 -9.563 -9.480 1.00 0.00 H new ATOM 0 HG SER A 28 2.657 -11.440 -10.270 1.00 0.00 H new ATOM 136 N TRP A 29 4.595 -11.234 -7.254 1.00 0.00 N ATOM 137 CA TRP A 29 5.999 -11.515 -6.844 1.00 0.00 C ATOM 138 C TRP A 29 6.967 -11.070 -7.943 1.00 0.00 C ATOM 139 O TRP A 29 8.121 -11.451 -7.958 1.00 0.00 O ATOM 140 CB TRP A 29 6.064 -13.032 -6.642 1.00 0.00 C ATOM 141 CG TRP A 29 6.125 -13.723 -7.969 1.00 0.00 C ATOM 142 CD1 TRP A 29 5.053 -14.155 -8.673 1.00 0.00 C ATOM 143 CD2 TRP A 29 7.300 -14.070 -8.760 1.00 0.00 C ATOM 144 NE1 TRP A 29 5.494 -14.743 -9.844 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.872 -14.715 -9.944 1.00 0.00 C ATOM 146 CE3 TRP A 29 8.682 -13.889 -8.567 1.00 0.00 C ATOM 147 CZ2 TRP A 29 7.781 -15.165 -10.903 1.00 0.00 C ATOM 148 CZ3 TRP A 29 9.601 -14.341 -9.529 1.00 0.00 C ATOM 149 CH2 TRP A 29 9.150 -14.977 -10.695 1.00 0.00 C ATOM 0 H TRP A 29 4.104 -12.016 -7.687 1.00 0.00 H new ATOM 0 HA TRP A 29 6.281 -10.978 -5.938 1.00 0.00 H new ATOM 0 HB2 TRP A 29 6.940 -13.291 -6.047 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.190 -13.371 -6.086 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.021 -14.056 -8.370 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.877 -15.148 -10.548 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.039 -13.399 -7.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.429 -15.655 -11.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.660 -14.198 -9.370 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.861 -15.321 -11.432 1.00 0.00 H new ATOM 160 N GLN A 30 6.507 -10.269 -8.864 1.00 0.00 N ATOM 161 CA GLN A 30 7.403 -9.810 -9.952 1.00 0.00 C ATOM 162 C GLN A 30 7.091 -8.362 -10.344 1.00 0.00 C ATOM 163 O GLN A 30 7.625 -7.842 -11.303 1.00 0.00 O ATOM 164 CB GLN A 30 7.132 -10.757 -11.119 1.00 0.00 C ATOM 165 CG GLN A 30 5.787 -10.411 -11.758 1.00 0.00 C ATOM 166 CD GLN A 30 5.475 -11.420 -12.864 1.00 0.00 C ATOM 167 OE1 GLN A 30 5.724 -11.162 -14.025 1.00 0.00 O ATOM 168 NE2 GLN A 30 4.937 -12.566 -12.550 1.00 0.00 N ATOM 0 H GLN A 30 5.551 -9.915 -8.907 1.00 0.00 H new ATOM 0 HA GLN A 30 8.450 -9.826 -9.648 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.929 -10.677 -11.858 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.125 -11.789 -10.769 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.000 -10.426 -11.005 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.816 -9.402 -12.169 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.728 -12.781 -11.575 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.725 -13.247 -13.279 1.00 0.00 H new ATOM 177 N THR A 31 6.237 -7.706 -9.611 1.00 0.00 N ATOM 178 CA THR A 31 5.901 -6.304 -9.937 1.00 0.00 C ATOM 179 C THR A 31 7.095 -5.396 -9.626 1.00 0.00 C ATOM 180 O THR A 31 7.944 -5.731 -8.825 1.00 0.00 O ATOM 181 CB THR A 31 4.709 -5.979 -9.036 1.00 0.00 C ATOM 182 OG1 THR A 31 3.523 -6.495 -9.620 1.00 0.00 O ATOM 183 CG2 THR A 31 4.580 -4.467 -8.871 1.00 0.00 C ATOM 0 H THR A 31 5.757 -8.088 -8.796 1.00 0.00 H new ATOM 0 HA THR A 31 5.665 -6.155 -10.991 1.00 0.00 H new ATOM 0 HB THR A 31 4.863 -6.433 -8.057 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.758 -6.289 -9.043 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.729 -4.242 -8.228 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.490 -4.071 -8.420 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.429 -4.006 -9.847 1.00 0.00 H new ATOM 191 N THR A 32 7.169 -4.250 -10.247 1.00 0.00 N ATOM 192 CA THR A 32 8.312 -3.335 -9.971 1.00 0.00 C ATOM 193 C THR A 32 7.790 -1.944 -9.607 1.00 0.00 C ATOM 194 O THR A 32 6.599 -1.703 -9.595 1.00 0.00 O ATOM 195 CB THR A 32 9.121 -3.299 -11.272 1.00 0.00 C ATOM 196 OG1 THR A 32 10.431 -2.825 -10.998 1.00 0.00 O ATOM 197 CG2 THR A 32 8.442 -2.372 -12.282 1.00 0.00 C ATOM 0 H THR A 32 6.492 -3.910 -10.929 1.00 0.00 H new ATOM 0 HA THR A 32 8.923 -3.670 -9.133 1.00 0.00 H new ATOM 0 HB THR A 32 9.175 -4.304 -11.691 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.951 -2.803 -11.828 1.00 0.00 H new ATOM 0 HG21 THR A 32 9.023 -2.351 -13.204 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.437 -2.738 -12.494 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.382 -1.365 -11.869 1.00 0.00 H new ATOM 205 N GLN A 33 8.666 -1.030 -9.297 1.00 0.00 N ATOM 206 CA GLN A 33 8.209 0.329 -8.923 1.00 0.00 C ATOM 207 C GLN A 33 8.081 1.213 -10.156 1.00 0.00 C ATOM 208 O GLN A 33 6.990 1.510 -10.600 1.00 0.00 O ATOM 209 CB GLN A 33 9.272 0.880 -7.963 1.00 0.00 C ATOM 210 CG GLN A 33 9.779 -0.236 -7.045 1.00 0.00 C ATOM 211 CD GLN A 33 10.187 0.358 -5.694 1.00 0.00 C ATOM 212 OE1 GLN A 33 9.515 1.224 -5.170 1.00 0.00 O ATOM 213 NE2 GLN A 33 11.268 -0.076 -5.105 1.00 0.00 N ATOM 0 H GLN A 33 9.676 -1.169 -9.288 1.00 0.00 H new ATOM 0 HA GLN A 33 7.225 0.305 -8.454 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.102 1.301 -8.530 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.851 1.689 -7.367 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.001 -0.987 -6.904 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.629 -0.740 -7.504 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.832 -0.803 -5.545 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.549 0.312 -4.204 1.00 0.00 H new ATOM 222 N GLU A 34 9.166 1.647 -10.724 1.00 0.00 N ATOM 223 CA GLU A 34 9.027 2.504 -11.921 1.00 0.00 C ATOM 224 C GLU A 34 8.098 1.822 -12.910 1.00 0.00 C ATOM 225 O GLU A 34 7.147 2.406 -13.382 1.00 0.00 O ATOM 226 CB GLU A 34 10.428 2.676 -12.492 1.00 0.00 C ATOM 227 CG GLU A 34 10.640 4.162 -12.766 1.00 0.00 C ATOM 228 CD GLU A 34 11.263 4.348 -14.151 1.00 0.00 C ATOM 229 OE1 GLU A 34 10.521 4.329 -15.119 1.00 0.00 O ATOM 230 OE2 GLU A 34 12.470 4.508 -14.220 1.00 0.00 O ATOM 0 H GLU A 34 10.119 1.451 -10.419 1.00 0.00 H new ATOM 0 HA GLU A 34 8.598 3.479 -11.690 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.175 2.307 -11.789 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.540 2.098 -13.410 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.689 4.691 -12.711 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.289 4.593 -12.004 1.00 0.00 H new ATOM 237 N GLY A 35 8.334 0.577 -13.200 1.00 0.00 N ATOM 238 CA GLY A 35 7.424 -0.136 -14.133 1.00 0.00 C ATOM 239 C GLY A 35 5.994 0.110 -13.661 1.00 0.00 C ATOM 240 O GLY A 35 5.061 0.129 -14.442 1.00 0.00 O ATOM 0 H GLY A 35 9.111 0.025 -12.835 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.559 0.227 -15.152 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.646 -1.203 -14.143 1.00 0.00 H new ATOM 244 N LEU A 36 5.816 0.336 -12.384 1.00 0.00 N ATOM 245 CA LEU A 36 4.460 0.614 -11.874 1.00 0.00 C ATOM 246 C LEU A 36 4.154 2.087 -12.153 1.00 0.00 C ATOM 247 O LEU A 36 3.034 2.463 -12.435 1.00 0.00 O ATOM 248 CB LEU A 36 4.536 0.287 -10.375 1.00 0.00 C ATOM 249 CG LEU A 36 3.991 1.441 -9.536 1.00 0.00 C ATOM 250 CD1 LEU A 36 2.533 1.685 -9.916 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.090 1.069 -8.060 1.00 0.00 C ATOM 0 H LEU A 36 6.556 0.338 -11.682 1.00 0.00 H new ATOM 0 HA LEU A 36 3.663 0.032 -12.338 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.967 -0.619 -10.167 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.570 0.085 -10.095 1.00 0.00 H new ATOM 0 HG LEU A 36 4.567 2.348 -9.719 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.135 2.508 -9.322 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.470 1.938 -10.974 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.951 0.784 -9.724 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.703 1.887 -7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.505 0.169 -7.872 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.133 0.885 -7.800 1.00 0.00 H new ATOM 263 N ARG A 37 5.162 2.919 -12.128 1.00 0.00 N ATOM 264 CA ARG A 37 4.952 4.338 -12.441 1.00 0.00 C ATOM 265 C ARG A 37 4.420 4.382 -13.855 1.00 0.00 C ATOM 266 O ARG A 37 3.603 5.192 -14.226 1.00 0.00 O ATOM 267 CB ARG A 37 6.356 4.941 -12.311 1.00 0.00 C ATOM 268 CG ARG A 37 6.962 5.253 -13.675 1.00 0.00 C ATOM 269 CD ARG A 37 8.139 6.214 -13.500 1.00 0.00 C ATOM 270 NE ARG A 37 7.661 7.514 -14.047 1.00 0.00 N ATOM 271 CZ ARG A 37 8.327 8.608 -13.800 1.00 0.00 C ATOM 272 NH1 ARG A 37 9.625 8.629 -13.941 1.00 0.00 N ATOM 273 NH2 ARG A 37 7.697 9.681 -13.408 1.00 0.00 N ATOM 0 H ARG A 37 6.123 2.662 -11.901 1.00 0.00 H new ATOM 0 HA ARG A 37 4.249 4.879 -11.807 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.307 5.853 -11.717 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.003 4.246 -11.775 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.297 4.334 -14.155 1.00 0.00 H new ATOM 0 HG3 ARG A 37 6.209 5.697 -14.327 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.420 6.307 -12.451 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.020 5.861 -14.036 1.00 0.00 H new ATOM 0 HE ARG A 37 6.814 7.549 -14.614 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.119 7.790 -14.244 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.145 9.485 -13.748 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.683 9.665 -13.295 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.218 10.536 -13.215 1.00 0.00 H new ATOM 287 N GLU A 38 4.910 3.473 -14.626 1.00 0.00 N ATOM 288 CA GLU A 38 4.483 3.359 -16.047 1.00 0.00 C ATOM 289 C GLU A 38 3.103 2.704 -16.124 1.00 0.00 C ATOM 290 O GLU A 38 2.367 2.886 -17.073 1.00 0.00 O ATOM 291 CB GLU A 38 5.515 2.453 -16.727 1.00 0.00 C ATOM 292 CG GLU A 38 6.906 2.757 -16.190 1.00 0.00 C ATOM 293 CD GLU A 38 7.933 2.619 -17.315 1.00 0.00 C ATOM 294 OE1 GLU A 38 7.773 3.290 -18.322 1.00 0.00 O ATOM 295 OE2 GLU A 38 8.862 1.846 -17.151 1.00 0.00 O ATOM 0 H GLU A 38 5.604 2.785 -14.333 1.00 0.00 H new ATOM 0 HA GLU A 38 4.423 4.337 -16.525 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.267 1.407 -16.548 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.491 2.606 -17.806 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.935 3.766 -15.779 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.150 2.074 -15.376 1.00 0.00 H new ATOM 302 N TYR A 39 2.761 1.923 -15.135 1.00 0.00 N ATOM 303 CA TYR A 39 1.444 1.231 -15.151 1.00 0.00 C ATOM 304 C TYR A 39 0.315 2.204 -14.813 1.00 0.00 C ATOM 305 O TYR A 39 -0.822 2.007 -15.190 1.00 0.00 O ATOM 306 CB TYR A 39 1.534 0.143 -14.081 1.00 0.00 C ATOM 307 CG TYR A 39 0.218 -0.596 -14.016 1.00 0.00 C ATOM 308 CD1 TYR A 39 -0.916 0.034 -13.486 1.00 0.00 C ATOM 309 CD2 TYR A 39 0.129 -1.910 -14.492 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.138 -0.651 -13.432 1.00 0.00 C ATOM 311 CE2 TYR A 39 -1.092 -2.594 -14.437 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.225 -1.965 -13.907 1.00 0.00 C ATOM 313 OH TYR A 39 -3.428 -2.638 -13.856 1.00 0.00 O ATOM 0 H TYR A 39 3.339 1.735 -14.316 1.00 0.00 H new ATOM 0 HA TYR A 39 1.227 0.819 -16.136 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.343 -0.549 -14.315 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.765 0.586 -13.112 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.849 1.048 -13.119 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.002 -2.396 -14.902 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.012 -0.165 -13.024 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.160 -3.608 -14.804 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.672 -2.941 -14.756 1.00 0.00 H new ATOM 323 N PHE A 40 0.621 3.252 -14.107 1.00 0.00 N ATOM 324 CA PHE A 40 -0.430 4.238 -13.746 1.00 0.00 C ATOM 325 C PHE A 40 -0.139 5.557 -14.449 1.00 0.00 C ATOM 326 O PHE A 40 -0.998 6.403 -14.596 1.00 0.00 O ATOM 327 CB PHE A 40 -0.329 4.387 -12.230 1.00 0.00 C ATOM 328 CG PHE A 40 -1.178 3.325 -11.578 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.569 3.447 -11.588 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.575 2.217 -10.971 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.363 2.463 -10.993 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.369 1.230 -10.374 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.763 1.354 -10.385 1.00 0.00 C ATOM 0 H PHE A 40 1.556 3.469 -13.763 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.431 3.927 -14.045 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.708 4.290 -11.910 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.665 5.378 -11.925 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.032 4.303 -12.056 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.501 2.124 -10.963 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.439 2.558 -11.002 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.906 0.374 -9.906 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.376 0.594 -9.924 1.00 0.00 H new ATOM 343 N GLY A 41 1.070 5.725 -14.902 1.00 0.00 N ATOM 344 CA GLY A 41 1.424 6.976 -15.620 1.00 0.00 C ATOM 345 C GLY A 41 0.919 6.869 -17.058 1.00 0.00 C ATOM 346 O GLY A 41 0.993 7.805 -17.829 1.00 0.00 O ATOM 0 H GLY A 41 1.828 5.049 -14.806 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.976 7.837 -15.124 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.503 7.127 -15.608 1.00 0.00 H new ATOM 350 N GLN A 42 0.401 5.724 -17.421 1.00 0.00 N ATOM 351 CA GLN A 42 -0.115 5.534 -18.800 1.00 0.00 C ATOM 352 C GLN A 42 -1.294 6.474 -19.048 1.00 0.00 C ATOM 353 O GLN A 42 -1.381 7.124 -20.070 1.00 0.00 O ATOM 354 CB GLN A 42 -0.569 4.075 -18.853 1.00 0.00 C ATOM 355 CG GLN A 42 -1.409 3.845 -20.110 1.00 0.00 C ATOM 356 CD GLN A 42 -0.502 3.871 -21.342 1.00 0.00 C ATOM 357 OE1 GLN A 42 -0.453 4.854 -22.053 1.00 0.00 O ATOM 358 NE2 GLN A 42 0.226 2.825 -21.624 1.00 0.00 N ATOM 0 H GLN A 42 0.315 4.909 -16.813 1.00 0.00 H new ATOM 0 HA GLN A 42 0.634 5.753 -19.561 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.298 3.414 -18.856 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -1.152 3.832 -17.964 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -1.925 2.887 -20.045 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -2.176 4.615 -20.194 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.185 1.999 -21.027 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.836 2.834 -22.442 1.00 0.00 H new ATOM 367 N PHE A 43 -2.199 6.554 -18.111 1.00 0.00 N ATOM 368 CA PHE A 43 -3.370 7.460 -18.288 1.00 0.00 C ATOM 369 C PHE A 43 -3.244 8.672 -17.364 1.00 0.00 C ATOM 370 O PHE A 43 -4.107 9.526 -17.325 1.00 0.00 O ATOM 371 CB PHE A 43 -4.610 6.631 -17.925 1.00 0.00 C ATOM 372 CG PHE A 43 -4.331 5.721 -16.747 1.00 0.00 C ATOM 373 CD1 PHE A 43 -3.696 6.216 -15.597 1.00 0.00 C ATOM 374 CD2 PHE A 43 -4.719 4.376 -16.803 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.452 5.365 -14.511 1.00 0.00 C ATOM 376 CE2 PHE A 43 -4.474 3.528 -15.717 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.841 4.023 -14.571 1.00 0.00 C ATOM 0 H PHE A 43 -2.179 6.034 -17.234 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.434 7.838 -19.308 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.439 7.297 -17.686 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.917 6.035 -18.784 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -3.396 7.252 -15.549 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.208 3.993 -17.686 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -2.963 5.746 -13.627 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.773 2.491 -15.763 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.653 3.368 -13.733 1.00 0.00 H new ATOM 387 N GLY A 44 -2.176 8.756 -16.617 1.00 0.00 N ATOM 388 CA GLY A 44 -2.009 9.919 -15.698 1.00 0.00 C ATOM 389 C GLY A 44 -0.524 10.235 -15.522 1.00 0.00 C ATOM 390 O GLY A 44 0.333 9.577 -16.078 1.00 0.00 O ATOM 0 H GLY A 44 -1.417 8.075 -16.603 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.529 10.788 -16.100 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.459 9.697 -14.731 1.00 0.00 H new ATOM 394 N GLU A 45 -0.213 11.242 -14.748 1.00 0.00 N ATOM 395 CA GLU A 45 1.207 11.607 -14.530 1.00 0.00 C ATOM 396 C GLU A 45 1.685 11.075 -13.175 1.00 0.00 C ATOM 397 O GLU A 45 1.134 11.402 -12.142 1.00 0.00 O ATOM 398 CB GLU A 45 1.236 13.136 -14.555 1.00 0.00 C ATOM 399 CG GLU A 45 0.188 13.687 -13.584 1.00 0.00 C ATOM 400 CD GLU A 45 0.791 14.845 -12.785 1.00 0.00 C ATOM 401 OE1 GLU A 45 1.452 14.575 -11.797 1.00 0.00 O ATOM 402 OE2 GLU A 45 0.578 15.982 -13.175 1.00 0.00 O ATOM 0 H GLU A 45 -0.890 11.827 -14.257 1.00 0.00 H new ATOM 0 HA GLU A 45 1.865 11.181 -15.287 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.227 13.495 -14.278 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.037 13.497 -15.564 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.689 14.028 -14.134 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.146 12.900 -12.908 1.00 0.00 H new ATOM 409 N VAL A 46 2.700 10.253 -13.168 1.00 0.00 N ATOM 410 CA VAL A 46 3.201 9.701 -11.875 1.00 0.00 C ATOM 411 C VAL A 46 4.406 10.502 -11.377 1.00 0.00 C ATOM 412 O VAL A 46 5.414 10.608 -12.048 1.00 0.00 O ATOM 413 CB VAL A 46 3.606 8.262 -12.189 1.00 0.00 C ATOM 414 CG1 VAL A 46 4.419 7.695 -11.024 1.00 0.00 C ATOM 415 CG2 VAL A 46 2.350 7.412 -12.392 1.00 0.00 C ATOM 0 H VAL A 46 3.203 9.940 -13.999 1.00 0.00 H new ATOM 0 HA VAL A 46 2.447 9.752 -11.090 1.00 0.00 H new ATOM 0 HB VAL A 46 4.209 8.245 -13.097 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.708 6.668 -11.248 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.314 8.300 -10.876 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.815 7.712 -10.117 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.638 6.385 -12.616 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.748 7.430 -11.484 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.768 7.815 -13.221 1.00 0.00 H new ATOM 425 N LYS A 47 4.312 11.061 -10.201 1.00 0.00 N ATOM 426 CA LYS A 47 5.452 11.849 -9.654 1.00 0.00 C ATOM 427 C LYS A 47 6.397 10.931 -8.877 1.00 0.00 C ATOM 428 O LYS A 47 7.601 11.100 -8.898 1.00 0.00 O ATOM 429 CB LYS A 47 4.815 12.875 -8.717 1.00 0.00 C ATOM 430 CG LYS A 47 5.907 13.749 -8.094 1.00 0.00 C ATOM 431 CD LYS A 47 6.515 14.650 -9.170 1.00 0.00 C ATOM 432 CE LYS A 47 7.905 15.114 -8.725 1.00 0.00 C ATOM 433 NZ LYS A 47 8.445 15.878 -9.884 1.00 0.00 N ATOM 0 H LYS A 47 3.493 11.006 -9.595 1.00 0.00 H new ATOM 0 HA LYS A 47 6.039 12.326 -10.439 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.108 13.496 -9.268 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.251 12.367 -7.935 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.488 14.355 -7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 47 6.680 13.122 -7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.586 14.110 -10.114 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.871 15.512 -9.344 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.846 15.738 -7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.544 14.266 -8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.397 16.229 -9.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.496 15.256 -10.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.820 16.683 -10.091 1.00 0.00 H new ATOM 447 N GLU A 48 5.861 9.959 -8.190 1.00 0.00 N ATOM 448 CA GLU A 48 6.727 9.030 -7.410 1.00 0.00 C ATOM 449 C GLU A 48 5.964 7.745 -7.077 1.00 0.00 C ATOM 450 O GLU A 48 4.752 7.701 -7.126 1.00 0.00 O ATOM 451 CB GLU A 48 7.073 9.793 -6.131 1.00 0.00 C ATOM 452 CG GLU A 48 8.273 9.131 -5.450 1.00 0.00 C ATOM 453 CD GLU A 48 9.316 10.196 -5.108 1.00 0.00 C ATOM 454 OE1 GLU A 48 10.101 10.529 -5.980 1.00 0.00 O ATOM 455 OE2 GLU A 48 9.313 10.659 -3.979 1.00 0.00 O ATOM 0 H GLU A 48 4.860 9.768 -8.135 1.00 0.00 H new ATOM 0 HA GLU A 48 7.618 8.734 -7.964 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.302 10.832 -6.366 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.217 9.800 -5.456 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.952 8.616 -4.544 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.708 8.378 -6.107 1.00 0.00 H new ATOM 462 N CYS A 49 6.667 6.699 -6.739 1.00 0.00 N ATOM 463 CA CYS A 49 5.988 5.415 -6.400 1.00 0.00 C ATOM 464 C CYS A 49 6.830 4.638 -5.385 1.00 0.00 C ATOM 465 O CYS A 49 7.986 4.941 -5.169 1.00 0.00 O ATOM 466 CB CYS A 49 5.895 4.655 -7.722 1.00 0.00 C ATOM 467 SG CYS A 49 7.519 4.640 -8.522 1.00 0.00 S ATOM 0 H CYS A 49 7.685 6.678 -6.683 1.00 0.00 H new ATOM 0 HA CYS A 49 5.005 5.565 -5.953 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.555 3.635 -7.545 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.160 5.127 -8.374 1.00 0.00 H new ATOM 0 HG CYS A 49 7.443 3.992 -9.646 1.00 0.00 H new ATOM 473 N LEU A 50 6.267 3.639 -4.759 1.00 0.00 N ATOM 474 CA LEU A 50 7.057 2.861 -3.763 1.00 0.00 C ATOM 475 C LEU A 50 6.579 1.402 -3.709 1.00 0.00 C ATOM 476 O LEU A 50 5.407 1.122 -3.647 1.00 0.00 O ATOM 477 CB LEU A 50 6.851 3.610 -2.430 1.00 0.00 C ATOM 478 CG LEU A 50 5.987 2.810 -1.448 1.00 0.00 C ATOM 479 CD1 LEU A 50 6.865 1.816 -0.688 1.00 0.00 C ATOM 480 CD2 LEU A 50 5.331 3.775 -0.460 1.00 0.00 C ATOM 0 H LEU A 50 5.304 3.331 -4.893 1.00 0.00 H new ATOM 0 HA LEU A 50 8.116 2.798 -4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.821 3.815 -1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.380 4.574 -2.625 1.00 0.00 H new ATOM 0 HG LEU A 50 5.217 2.264 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.251 1.247 0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.337 1.134 -1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.634 2.357 -0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.715 3.214 0.242 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.103 4.316 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.707 4.484 -1.004 1.00 0.00 H new ATOM 492 N VAL A 51 7.483 0.465 -3.738 1.00 0.00 N ATOM 493 CA VAL A 51 7.063 -0.964 -3.691 1.00 0.00 C ATOM 494 C VAL A 51 7.698 -1.667 -2.493 1.00 0.00 C ATOM 495 O VAL A 51 8.884 -1.562 -2.253 1.00 0.00 O ATOM 496 CB VAL A 51 7.563 -1.569 -4.999 1.00 0.00 C ATOM 497 CG1 VAL A 51 7.350 -3.084 -4.981 1.00 0.00 C ATOM 498 CG2 VAL A 51 6.779 -0.959 -6.159 1.00 0.00 C ATOM 0 H VAL A 51 8.489 0.624 -3.792 1.00 0.00 H new ATOM 0 HA VAL A 51 5.984 -1.071 -3.581 1.00 0.00 H new ATOM 0 HB VAL A 51 8.626 -1.359 -5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.708 -3.513 -5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.902 -3.519 -4.148 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.288 -3.301 -4.866 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.129 -1.385 -7.099 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.718 -1.176 -6.035 1.00 0.00 H new ATOM 0 HG23 VAL A 51 6.929 0.121 -6.172 1.00 0.00 H new ATOM 508 N MET A 52 6.913 -2.383 -1.736 1.00 0.00 N ATOM 509 CA MET A 52 7.463 -3.090 -0.550 1.00 0.00 C ATOM 510 C MET A 52 6.986 -4.550 -0.542 1.00 0.00 C ATOM 511 O MET A 52 5.928 -4.875 -1.049 1.00 0.00 O ATOM 512 CB MET A 52 6.916 -2.300 0.651 1.00 0.00 C ATOM 513 CG MET A 52 6.529 -3.247 1.792 1.00 0.00 C ATOM 514 SD MET A 52 6.337 -2.302 3.324 1.00 0.00 S ATOM 515 CE MET A 52 8.062 -2.389 3.863 1.00 0.00 C ATOM 0 H MET A 52 5.912 -2.508 -1.890 1.00 0.00 H new ATOM 0 HA MET A 52 8.552 -3.131 -0.537 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.668 -1.591 0.999 1.00 0.00 H new ATOM 0 HB3 MET A 52 6.047 -1.718 0.344 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.599 -3.762 1.551 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.294 -4.013 1.918 1.00 0.00 H new ATOM 0 HE1 MET A 52 8.175 -1.860 4.809 1.00 0.00 H new ATOM 0 HE2 MET A 52 8.350 -3.432 3.994 1.00 0.00 H new ATOM 0 HE3 MET A 52 8.702 -1.928 3.111 1.00 0.00 H new ATOM 689 N GLY A 62 2.856 -7.054 0.577 1.00 0.00 N ATOM 690 CA GLY A 62 3.264 -6.999 -0.852 1.00 0.00 C ATOM 691 C GLY A 62 2.371 -6.007 -1.587 1.00 0.00 C ATOM 692 O GLY A 62 1.335 -6.362 -2.111 1.00 0.00 O ATOM 0 HA2 GLY A 62 4.308 -6.697 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.181 -7.987 -1.305 1.00 0.00 H new ATOM 696 N PHE A 63 2.758 -4.765 -1.628 1.00 0.00 N ATOM 697 CA PHE A 63 1.916 -3.754 -2.333 1.00 0.00 C ATOM 698 C PHE A 63 2.790 -2.659 -2.941 1.00 0.00 C ATOM 699 O PHE A 63 4.002 -2.702 -2.873 1.00 0.00 O ATOM 700 CB PHE A 63 0.998 -3.169 -1.260 1.00 0.00 C ATOM 701 CG PHE A 63 1.808 -2.796 -0.042 1.00 0.00 C ATOM 702 CD1 PHE A 63 2.496 -1.578 -0.007 1.00 0.00 C ATOM 703 CD2 PHE A 63 1.868 -3.666 1.054 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.245 -1.229 1.123 1.00 0.00 C ATOM 705 CE2 PHE A 63 2.617 -3.317 2.185 1.00 0.00 C ATOM 706 CZ PHE A 63 3.305 -2.099 2.219 1.00 0.00 C ATOM 0 H PHE A 63 3.615 -4.405 -1.208 1.00 0.00 H new ATOM 0 HA PHE A 63 1.351 -4.200 -3.152 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.483 -2.290 -1.649 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.231 -3.895 -0.990 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.449 -0.907 -0.852 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.337 -4.606 1.027 1.00 0.00 H new ATOM 0 HE1 PHE A 63 3.776 -0.289 1.150 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.663 -3.988 3.030 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.883 -1.830 3.091 1.00 0.00 H new ATOM 716 N GLY A 64 2.175 -1.675 -3.535 1.00 0.00 N ATOM 717 CA GLY A 64 2.960 -0.569 -4.152 1.00 0.00 C ATOM 718 C GLY A 64 2.230 0.757 -3.935 1.00 0.00 C ATOM 719 O GLY A 64 1.062 0.786 -3.622 1.00 0.00 O ATOM 0 H GLY A 64 1.162 -1.588 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 64 3.955 -0.525 -3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.092 -0.753 -5.218 1.00 0.00 H new ATOM 723 N PHE A 65 2.916 1.851 -4.097 1.00 0.00 N ATOM 724 CA PHE A 65 2.280 3.182 -3.898 1.00 0.00 C ATOM 725 C PHE A 65 2.542 4.058 -5.122 1.00 0.00 C ATOM 726 O PHE A 65 3.508 3.867 -5.833 1.00 0.00 O ATOM 727 CB PHE A 65 2.975 3.760 -2.671 1.00 0.00 C ATOM 728 CG PHE A 65 2.263 3.310 -1.413 1.00 0.00 C ATOM 729 CD1 PHE A 65 0.989 3.808 -1.095 1.00 0.00 C ATOM 730 CD2 PHE A 65 2.888 2.396 -0.555 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.351 3.390 0.078 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.249 1.983 0.616 1.00 0.00 C ATOM 733 CZ PHE A 65 0.984 2.479 0.933 1.00 0.00 C ATOM 0 H PHE A 65 3.901 1.881 -4.362 1.00 0.00 H new ATOM 0 HA PHE A 65 1.200 3.122 -3.765 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.015 3.436 -2.646 1.00 0.00 H new ATOM 0 HB3 PHE A 65 2.982 4.849 -2.726 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.503 4.512 -1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.866 2.010 -0.800 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.630 3.770 0.324 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.734 1.279 1.276 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.492 2.160 1.840 1.00 0.00 H new ATOM 743 N VAL A 66 1.694 5.010 -5.383 1.00 0.00 N ATOM 744 CA VAL A 66 1.908 5.876 -6.575 1.00 0.00 C ATOM 745 C VAL A 66 1.344 7.280 -6.331 1.00 0.00 C ATOM 746 O VAL A 66 0.147 7.477 -6.264 1.00 0.00 O ATOM 747 CB VAL A 66 1.146 5.170 -7.693 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.493 5.813 -9.038 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.547 3.690 -7.707 1.00 0.00 C ATOM 0 H VAL A 66 0.866 5.226 -4.827 1.00 0.00 H new ATOM 0 HA VAL A 66 2.963 6.010 -6.812 1.00 0.00 H new ATOM 0 HB VAL A 66 0.073 5.260 -7.524 1.00 0.00 H new ATOM 0 HG11 VAL A 66 0.948 5.307 -9.835 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.215 6.867 -9.020 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.564 5.724 -9.218 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.009 3.175 -8.502 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.620 3.605 -7.881 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.298 3.237 -6.748 1.00 0.00 H new ATOM 759 N THR A 67 2.201 8.257 -6.198 1.00 0.00 N ATOM 760 CA THR A 67 1.718 9.650 -5.962 1.00 0.00 C ATOM 761 C THR A 67 1.489 10.358 -7.300 1.00 0.00 C ATOM 762 O THR A 67 1.955 11.459 -7.518 1.00 0.00 O ATOM 763 CB THR A 67 2.838 10.333 -5.176 1.00 0.00 C ATOM 764 OG1 THR A 67 3.073 9.618 -3.970 1.00 0.00 O ATOM 765 CG2 THR A 67 2.432 11.770 -4.847 1.00 0.00 C ATOM 0 H THR A 67 3.215 8.151 -6.242 1.00 0.00 H new ATOM 0 HA THR A 67 0.772 9.675 -5.421 1.00 0.00 H new ATOM 0 HB THR A 67 3.748 10.344 -5.776 1.00 0.00 H new ATOM 0 HG1 THR A 67 3.881 9.964 -3.537 1.00 0.00 H new ATOM 0 HG21 THR A 67 3.232 12.255 -4.287 1.00 0.00 H new ATOM 0 HG22 THR A 67 2.253 12.318 -5.772 1.00 0.00 H new ATOM 0 HG23 THR A 67 1.522 11.763 -4.247 1.00 0.00 H new ATOM 773 N PHE A 68 0.778 9.732 -8.195 1.00 0.00 N ATOM 774 CA PHE A 68 0.517 10.362 -9.522 1.00 0.00 C ATOM 775 C PHE A 68 -0.692 11.300 -9.451 1.00 0.00 C ATOM 776 O PHE A 68 -1.616 11.198 -10.234 1.00 0.00 O ATOM 777 CB PHE A 68 0.247 9.188 -10.472 1.00 0.00 C ATOM 778 CG PHE A 68 -1.112 8.565 -10.200 1.00 0.00 C ATOM 779 CD1 PHE A 68 -1.785 8.796 -8.989 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.698 7.745 -11.173 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.035 8.210 -8.758 1.00 0.00 C ATOM 782 CE2 PHE A 68 -2.948 7.160 -10.939 1.00 0.00 C ATOM 783 CZ PHE A 68 -3.616 7.394 -9.732 1.00 0.00 C ATOM 0 H PHE A 68 0.365 8.809 -8.066 1.00 0.00 H new ATOM 0 HA PHE A 68 1.355 10.972 -9.858 1.00 0.00 H new ATOM 0 HB2 PHE A 68 0.292 9.534 -11.505 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.026 8.435 -10.354 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.337 9.427 -8.235 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.184 7.564 -12.106 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.551 8.389 -7.826 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.397 6.528 -11.691 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.581 6.944 -9.553 1.00 0.00 H new ATOM 839 N ALA A 72 -8.315 12.890 -14.095 1.00 0.00 N ATOM 840 CA ALA A 72 -9.034 11.644 -14.487 1.00 0.00 C ATOM 841 C ALA A 72 -8.185 10.418 -14.139 1.00 0.00 C ATOM 842 O ALA A 72 -8.503 9.302 -14.507 1.00 0.00 O ATOM 843 CB ALA A 72 -9.222 11.754 -16.000 1.00 0.00 C ATOM 0 HA ALA A 72 -9.985 11.533 -13.967 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -9.746 10.871 -16.367 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -9.807 12.645 -16.230 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -8.248 11.825 -16.484 1.00 0.00 H new ATOM 849 N GLY A 73 -7.106 10.618 -13.432 1.00 0.00 N ATOM 850 CA GLY A 73 -6.235 9.468 -13.059 1.00 0.00 C ATOM 851 C GLY A 73 -7.059 8.434 -12.291 1.00 0.00 C ATOM 852 O GLY A 73 -7.342 7.362 -12.787 1.00 0.00 O ATOM 0 H GLY A 73 -6.790 11.528 -13.097 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.807 9.016 -13.954 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.402 9.813 -12.447 1.00 0.00 H new ATOM 856 N VAL A 74 -7.445 8.747 -11.084 1.00 0.00 N ATOM 857 CA VAL A 74 -8.250 7.778 -10.283 1.00 0.00 C ATOM 858 C VAL A 74 -9.311 7.114 -11.165 1.00 0.00 C ATOM 859 O VAL A 74 -9.708 5.989 -10.935 1.00 0.00 O ATOM 860 CB VAL A 74 -8.911 8.617 -9.190 1.00 0.00 C ATOM 861 CG1 VAL A 74 -9.835 7.727 -8.356 1.00 0.00 C ATOM 862 CG2 VAL A 74 -7.831 9.218 -8.287 1.00 0.00 C ATOM 0 H VAL A 74 -7.239 9.630 -10.617 1.00 0.00 H new ATOM 0 HA VAL A 74 -7.637 6.978 -9.867 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.492 9.419 -9.646 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -10.308 8.323 -7.576 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.603 7.296 -8.999 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -9.254 6.926 -7.899 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -8.301 9.817 -7.507 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -7.252 8.416 -7.830 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -7.170 9.850 -8.881 1.00 0.00 H new ATOM 872 N ASP A 75 -9.770 7.799 -12.177 1.00 0.00 N ATOM 873 CA ASP A 75 -10.800 7.202 -13.074 1.00 0.00 C ATOM 874 C ASP A 75 -10.203 6.016 -13.836 1.00 0.00 C ATOM 875 O ASP A 75 -10.385 4.864 -13.470 1.00 0.00 O ATOM 876 CB ASP A 75 -11.185 8.325 -14.039 1.00 0.00 C ATOM 877 CG ASP A 75 -12.618 8.775 -13.753 1.00 0.00 C ATOM 878 OD1 ASP A 75 -13.421 7.932 -13.387 1.00 0.00 O ATOM 879 OD2 ASP A 75 -12.889 9.955 -13.904 1.00 0.00 O ATOM 0 H ASP A 75 -9.477 8.745 -12.421 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.664 6.827 -12.525 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -10.500 9.165 -13.928 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -11.100 7.979 -15.069 1.00 0.00 H new ATOM 884 N LYS A 76 -9.481 6.285 -14.887 1.00 0.00 N ATOM 885 CA LYS A 76 -8.862 5.174 -15.660 1.00 0.00 C ATOM 886 C LYS A 76 -8.172 4.217 -14.692 1.00 0.00 C ATOM 887 O LYS A 76 -7.989 3.049 -14.976 1.00 0.00 O ATOM 888 CB LYS A 76 -7.837 5.843 -16.576 1.00 0.00 C ATOM 889 CG LYS A 76 -8.340 5.812 -18.019 1.00 0.00 C ATOM 890 CD LYS A 76 -8.646 7.238 -18.482 1.00 0.00 C ATOM 891 CE LYS A 76 -10.042 7.642 -18.000 1.00 0.00 C ATOM 892 NZ LYS A 76 -10.668 8.326 -19.166 1.00 0.00 N ATOM 0 H LYS A 76 -9.293 7.222 -15.243 1.00 0.00 H new ATOM 0 HA LYS A 76 -9.591 4.600 -16.232 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -7.670 6.873 -16.261 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -6.879 5.328 -16.503 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -7.589 5.361 -18.668 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -9.236 5.195 -18.090 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -7.900 7.928 -18.088 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -8.593 7.298 -19.569 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -10.622 6.771 -17.695 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -9.985 8.305 -17.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -11.629 8.633 -18.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -10.098 9.155 -19.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -10.715 7.668 -19.970 1.00 0.00 H new ATOM 906 N VAL A 77 -7.793 4.706 -13.544 1.00 0.00 N ATOM 907 CA VAL A 77 -7.125 3.842 -12.549 1.00 0.00 C ATOM 908 C VAL A 77 -8.122 2.821 -12.001 1.00 0.00 C ATOM 909 O VAL A 77 -7.891 1.629 -12.065 1.00 0.00 O ATOM 910 CB VAL A 77 -6.665 4.805 -11.463 1.00 0.00 C ATOM 911 CG1 VAL A 77 -6.125 4.012 -10.284 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.555 5.691 -12.018 1.00 0.00 C ATOM 0 H VAL A 77 -7.921 5.676 -13.256 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.293 3.272 -12.962 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.504 5.421 -11.139 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.795 4.699 -9.504 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.910 3.366 -9.890 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -5.283 3.402 -10.611 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.221 6.383 -11.245 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.718 5.069 -12.335 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.932 6.255 -12.871 1.00 0.00 H new ATOM 922 N LEU A 78 -9.238 3.261 -11.477 1.00 0.00 N ATOM 923 CA LEU A 78 -10.221 2.279 -10.958 1.00 0.00 C ATOM 924 C LEU A 78 -10.437 1.204 -12.019 1.00 0.00 C ATOM 925 O LEU A 78 -10.727 0.064 -11.714 1.00 0.00 O ATOM 926 CB LEU A 78 -11.504 3.071 -10.686 1.00 0.00 C ATOM 927 CG LEU A 78 -12.226 3.392 -11.994 1.00 0.00 C ATOM 928 CD1 LEU A 78 -13.474 2.516 -12.119 1.00 0.00 C ATOM 929 CD2 LEU A 78 -12.636 4.862 -11.986 1.00 0.00 C ATOM 0 H LEU A 78 -9.503 4.242 -11.389 1.00 0.00 H new ATOM 0 HA LEU A 78 -9.889 1.781 -10.047 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -12.161 2.496 -10.033 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -11.263 3.995 -10.161 1.00 0.00 H new ATOM 0 HG LEU A 78 -11.564 3.197 -12.837 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -13.988 2.746 -13.052 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -13.183 1.466 -12.114 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -14.141 2.711 -11.280 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -13.152 5.101 -12.916 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -13.301 5.050 -11.143 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -11.748 5.487 -11.893 1.00 0.00 H new ATOM 941 N ALA A 79 -10.269 1.554 -13.268 1.00 0.00 N ATOM 942 CA ALA A 79 -10.436 0.542 -14.340 1.00 0.00 C ATOM 943 C ALA A 79 -9.569 -0.672 -14.006 1.00 0.00 C ATOM 944 O ALA A 79 -9.910 -1.801 -14.300 1.00 0.00 O ATOM 945 CB ALA A 79 -9.947 1.225 -15.618 1.00 0.00 C ATOM 0 H ALA A 79 -10.025 2.492 -13.586 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.464 0.198 -14.448 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.040 0.536 -16.457 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.549 2.113 -15.809 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -8.903 1.513 -15.500 1.00 0.00 H new ATOM 951 N GLN A 80 -8.453 -0.434 -13.372 1.00 0.00 N ATOM 952 CA GLN A 80 -7.549 -1.552 -12.982 1.00 0.00 C ATOM 953 C GLN A 80 -7.769 -1.895 -11.519 1.00 0.00 C ATOM 954 O GLN A 80 -6.917 -2.466 -10.871 1.00 0.00 O ATOM 955 CB GLN A 80 -6.131 -1.028 -13.210 1.00 0.00 C ATOM 956 CG GLN A 80 -6.008 -0.473 -14.630 1.00 0.00 C ATOM 957 CD GLN A 80 -5.145 -1.416 -15.472 1.00 0.00 C ATOM 958 OE1 GLN A 80 -5.324 -2.617 -15.437 1.00 0.00 O ATOM 959 NE2 GLN A 80 -4.208 -0.918 -16.231 1.00 0.00 N ATOM 0 H GLN A 80 -8.127 0.495 -13.106 1.00 0.00 H new ATOM 0 HA GLN A 80 -7.733 -2.458 -13.559 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -5.900 -0.249 -12.484 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.408 -1.830 -13.059 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -6.996 -0.369 -15.078 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -5.562 0.521 -14.606 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -4.058 0.090 -16.260 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -3.626 -1.537 -16.795 1.00 0.00 H new ATOM 968 N SER A 81 -8.922 -1.584 -11.001 1.00 0.00 N ATOM 969 CA SER A 81 -9.206 -1.921 -9.590 1.00 0.00 C ATOM 970 C SER A 81 -8.862 -3.390 -9.348 1.00 0.00 C ATOM 971 O SER A 81 -8.673 -3.822 -8.228 1.00 0.00 O ATOM 972 CB SER A 81 -10.702 -1.670 -9.414 1.00 0.00 C ATOM 973 OG SER A 81 -11.149 -2.304 -8.223 1.00 0.00 O ATOM 0 H SER A 81 -9.677 -1.111 -11.497 1.00 0.00 H new ATOM 0 HA SER A 81 -8.623 -1.331 -8.884 1.00 0.00 H new ATOM 0 HB2 SER A 81 -10.899 -0.599 -9.365 1.00 0.00 H new ATOM 0 HB3 SER A 81 -11.251 -2.056 -10.273 1.00 0.00 H new ATOM 0 HG SER A 81 -12.109 -2.143 -8.107 1.00 0.00 H new ATOM 979 N ARG A 82 -8.767 -4.161 -10.399 1.00 0.00 N ATOM 980 CA ARG A 82 -8.425 -5.592 -10.242 1.00 0.00 C ATOM 981 C ARG A 82 -6.960 -5.822 -10.628 1.00 0.00 C ATOM 982 O ARG A 82 -6.424 -6.896 -10.443 1.00 0.00 O ATOM 983 CB ARG A 82 -9.361 -6.334 -11.197 1.00 0.00 C ATOM 984 CG ARG A 82 -9.057 -5.919 -12.637 1.00 0.00 C ATOM 985 CD ARG A 82 -9.091 -7.151 -13.543 1.00 0.00 C ATOM 986 NE ARG A 82 -10.436 -7.122 -14.182 1.00 0.00 N ATOM 987 CZ ARG A 82 -10.845 -8.143 -14.885 1.00 0.00 C ATOM 988 NH1 ARG A 82 -10.668 -9.356 -14.439 1.00 0.00 N ATOM 989 NH2 ARG A 82 -11.431 -7.950 -16.035 1.00 0.00 N ATOM 0 H ARG A 82 -8.913 -3.854 -11.360 1.00 0.00 H new ATOM 0 HA ARG A 82 -8.543 -5.939 -9.215 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.234 -7.411 -11.083 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.399 -6.108 -10.954 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -9.788 -5.185 -12.977 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.078 -5.443 -12.690 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -8.298 -7.114 -14.290 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -8.946 -8.067 -12.970 1.00 0.00 H new ATOM 0 HE ARG A 82 -11.037 -6.305 -14.070 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -10.210 -9.507 -13.540 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -10.988 -10.153 -14.989 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -11.569 -7.002 -16.384 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -11.751 -8.748 -16.585 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.319 -4.809 -11.159 1.00 0.00 N ATOM 1004 CA HIS A 83 -4.892 -4.928 -11.570 1.00 0.00 C ATOM 1005 C HIS A 83 -4.570 -6.336 -12.043 1.00 0.00 C ATOM 1006 O HIS A 83 -3.497 -6.843 -11.799 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.086 -4.604 -10.322 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.045 -3.573 -10.657 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -1.776 -3.907 -11.110 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -3.075 -2.209 -10.603 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.102 -2.758 -11.302 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -1.849 -1.692 -11.007 1.00 0.00 N ATOM 0 H HIS A 83 -6.734 -3.892 -11.326 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.664 -4.259 -12.400 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.744 -4.231 -9.537 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.610 -5.506 -9.938 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.925 -1.619 -10.293 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.082 -2.705 -11.652 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.579 -0.710 -11.065 1.00 0.00 H new ATOM 1020 N GLU A 84 -5.477 -6.978 -12.718 1.00 0.00 N ATOM 1021 CA GLU A 84 -5.171 -8.348 -13.192 1.00 0.00 C ATOM 1022 C GLU A 84 -4.475 -8.294 -14.543 1.00 0.00 C ATOM 1023 O GLU A 84 -5.001 -7.779 -15.510 1.00 0.00 O ATOM 1024 CB GLU A 84 -6.497 -9.078 -13.296 1.00 0.00 C ATOM 1025 CG GLU A 84 -6.231 -10.548 -12.994 1.00 0.00 C ATOM 1026 CD GLU A 84 -7.118 -11.427 -13.876 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -8.315 -11.193 -13.899 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -6.585 -12.322 -14.514 1.00 0.00 O ATOM 0 H GLU A 84 -6.401 -6.620 -12.958 1.00 0.00 H new ATOM 0 HA GLU A 84 -4.500 -8.864 -12.506 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -7.219 -8.666 -12.591 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -6.922 -8.962 -14.293 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -5.181 -10.781 -13.172 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.430 -10.754 -11.942 1.00 0.00 H new ATOM 1035 N LEU A 85 -3.289 -8.817 -14.610 1.00 0.00 N ATOM 1036 CA LEU A 85 -2.538 -8.799 -15.887 1.00 0.00 C ATOM 1037 C LEU A 85 -1.581 -9.991 -15.952 1.00 0.00 C ATOM 1038 O LEU A 85 -1.898 -11.017 -16.517 1.00 0.00 O ATOM 1039 CB LEU A 85 -1.771 -7.466 -15.899 1.00 0.00 C ATOM 1040 CG LEU A 85 -1.313 -7.099 -14.482 1.00 0.00 C ATOM 1041 CD1 LEU A 85 0.107 -6.534 -14.536 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -2.256 -6.048 -13.896 1.00 0.00 C ATOM 0 H LEU A 85 -2.804 -9.259 -13.829 1.00 0.00 H new ATOM 0 HA LEU A 85 -3.196 -8.879 -16.752 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -0.907 -7.542 -16.559 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -2.408 -6.676 -16.298 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.327 -7.990 -13.854 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.433 -6.273 -13.529 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.781 -7.282 -14.953 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.121 -5.643 -15.164 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.930 -5.788 -12.889 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -2.243 -5.157 -14.524 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -3.269 -6.449 -13.857 1.00 0.00 H new ATOM 1054 N ASP A 86 -0.421 -9.874 -15.369 1.00 0.00 N ATOM 1055 CA ASP A 86 0.532 -11.000 -15.394 1.00 0.00 C ATOM 1056 C ASP A 86 0.135 -12.020 -14.331 1.00 0.00 C ATOM 1057 O ASP A 86 0.930 -12.405 -13.498 1.00 0.00 O ATOM 1058 CB ASP A 86 1.894 -10.380 -15.075 1.00 0.00 C ATOM 1059 CG ASP A 86 2.905 -10.792 -16.146 1.00 0.00 C ATOM 1060 OD1 ASP A 86 2.663 -10.498 -17.305 1.00 0.00 O ATOM 1061 OD2 ASP A 86 3.902 -11.396 -15.789 1.00 0.00 O ATOM 0 H ASP A 86 -0.098 -9.041 -14.877 1.00 0.00 H new ATOM 0 HA ASP A 86 0.549 -11.519 -16.352 1.00 0.00 H new ATOM 0 HB2 ASP A 86 1.811 -9.294 -15.037 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.234 -10.709 -14.093 1.00 0.00 H new ATOM 1066 N SER A 87 -1.100 -12.457 -14.354 1.00 0.00 N ATOM 1067 CA SER A 87 -1.564 -13.452 -13.344 1.00 0.00 C ATOM 1068 C SER A 87 -1.677 -12.796 -11.968 1.00 0.00 C ATOM 1069 O SER A 87 -1.983 -13.441 -10.983 1.00 0.00 O ATOM 1070 CB SER A 87 -0.485 -14.526 -13.336 1.00 0.00 C ATOM 1071 OG SER A 87 -1.092 -15.811 -13.364 1.00 0.00 O ATOM 0 H SER A 87 -1.806 -12.166 -15.030 1.00 0.00 H new ATOM 0 HA SER A 87 -2.547 -13.858 -13.581 1.00 0.00 H new ATOM 0 HB2 SER A 87 0.171 -14.403 -14.198 1.00 0.00 H new ATOM 0 HB3 SER A 87 0.136 -14.425 -12.446 1.00 0.00 H new ATOM 0 HG SER A 87 -0.397 -16.501 -13.361 1.00 0.00 H new ATOM 1077 N LYS A 88 -1.424 -11.520 -11.889 1.00 0.00 N ATOM 1078 CA LYS A 88 -1.509 -10.820 -10.591 1.00 0.00 C ATOM 1079 C LYS A 88 -2.697 -9.860 -10.585 1.00 0.00 C ATOM 1080 O LYS A 88 -2.814 -9.009 -11.441 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.195 -10.053 -10.480 1.00 0.00 C ATOM 1082 CG LYS A 88 -0.108 -9.019 -11.605 1.00 0.00 C ATOM 1083 CD LYS A 88 1.226 -9.175 -12.336 1.00 0.00 C ATOM 1084 CE LYS A 88 2.267 -8.249 -11.704 1.00 0.00 C ATOM 1085 NZ LYS A 88 2.798 -7.439 -12.837 1.00 0.00 N ATOM 0 H LYS A 88 -1.160 -10.932 -12.679 1.00 0.00 H new ATOM 0 HA LYS A 88 -1.656 -11.505 -9.756 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.132 -9.557 -9.511 1.00 0.00 H new ATOM 0 HB3 LYS A 88 0.647 -10.743 -10.540 1.00 0.00 H new ATOM 0 HG2 LYS A 88 -0.935 -9.153 -12.302 1.00 0.00 H new ATOM 0 HG3 LYS A 88 -0.196 -8.012 -11.196 1.00 0.00 H new ATOM 0 HD2 LYS A 88 1.564 -10.210 -12.281 1.00 0.00 H new ATOM 0 HD3 LYS A 88 1.104 -8.935 -13.392 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.819 -7.614 -10.940 1.00 0.00 H new ATOM 0 HE3 LYS A 88 3.060 -8.819 -11.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 3.837 -7.491 -12.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 2.427 -7.812 -13.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 2.502 -6.448 -12.724 1.00 0.00 H new ATOM 1099 N THR A 89 -3.577 -9.991 -9.626 1.00 0.00 N ATOM 1100 CA THR A 89 -4.762 -9.084 -9.559 1.00 0.00 C ATOM 1101 C THR A 89 -4.571 -8.049 -8.448 1.00 0.00 C ATOM 1102 O THR A 89 -5.306 -8.018 -7.482 1.00 0.00 O ATOM 1103 CB THR A 89 -5.944 -9.999 -9.236 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.154 -9.260 -9.337 1.00 0.00 O ATOM 1105 CG2 THR A 89 -5.793 -10.541 -7.814 1.00 0.00 C ATOM 0 H THR A 89 -3.526 -10.689 -8.884 1.00 0.00 H new ATOM 0 HA THR A 89 -4.913 -8.533 -10.487 1.00 0.00 H new ATOM 0 HB THR A 89 -5.966 -10.830 -9.941 1.00 0.00 H new ATOM 0 HG1 THR A 89 -6.965 -8.370 -9.702 1.00 0.00 H new ATOM 0 HG21 THR A 89 -6.635 -11.193 -7.582 1.00 0.00 H new ATOM 0 HG22 THR A 89 -4.864 -11.106 -7.737 1.00 0.00 H new ATOM 0 HG23 THR A 89 -5.772 -9.711 -7.108 1.00 0.00 H new ATOM 1113 N ILE A 90 -3.589 -7.203 -8.580 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.355 -6.168 -7.524 1.00 0.00 C ATOM 1115 C ILE A 90 -4.670 -5.414 -7.266 1.00 0.00 C ATOM 1116 O ILE A 90 -5.700 -5.755 -7.812 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.255 -5.210 -8.039 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.339 -5.897 -9.067 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.384 -4.773 -6.863 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -0.098 -5.035 -9.313 1.00 0.00 C ATOM 0 H ILE A 90 -2.940 -7.179 -9.366 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.031 -6.619 -6.586 1.00 0.00 H new ATOM 0 HB ILE A 90 -2.750 -4.362 -8.512 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.043 -6.881 -8.704 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -1.877 -6.051 -10.002 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -0.606 -4.097 -7.218 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.000 -4.261 -6.124 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -0.923 -5.649 -6.406 1.00 0.00 H new ATOM 0 HD11 ILE A 90 0.547 -5.526 -10.042 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -0.402 -4.061 -9.696 1.00 0.00 H new ATOM 0 HD13 ILE A 90 0.445 -4.904 -8.377 1.00 0.00 H new ATOM 1132 N ASP A 91 -4.665 -4.417 -6.419 1.00 0.00 N ATOM 1133 CA ASP A 91 -5.927 -3.695 -6.118 1.00 0.00 C ATOM 1134 C ASP A 91 -5.662 -2.201 -5.913 1.00 0.00 C ATOM 1135 O ASP A 91 -5.460 -1.760 -4.799 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.382 -4.322 -4.813 1.00 0.00 C ATOM 1137 CG ASP A 91 -7.898 -4.171 -4.662 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.444 -3.253 -5.252 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.486 -4.976 -3.960 1.00 0.00 O ATOM 0 H ASP A 91 -3.840 -4.075 -5.926 1.00 0.00 H new ATOM 0 HA ASP A 91 -6.661 -3.772 -6.920 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.109 -5.377 -4.792 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -5.875 -3.845 -3.974 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.674 -1.466 -6.989 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.436 -0.009 -6.913 1.00 0.00 C ATOM 1146 C PRO A 92 -6.457 0.674 -6.004 1.00 0.00 C ATOM 1147 O PRO A 92 -7.623 0.780 -6.327 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.646 0.443 -8.351 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.027 -0.779 -9.200 1.00 0.00 C ATOM 1150 CD PRO A 92 -5.916 -2.038 -8.334 1.00 0.00 C ATOM 0 HA PRO A 92 -4.455 0.236 -6.506 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.432 1.197 -8.399 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.738 0.904 -8.739 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.043 -0.672 -9.581 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.369 -0.857 -10.065 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.827 -2.636 -8.365 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.099 -2.684 -8.656 1.00 0.00 H new ATOM 1158 N LYS A 93 -6.018 1.167 -4.888 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.944 1.880 -3.970 1.00 0.00 C ATOM 1160 C LYS A 93 -6.326 3.220 -3.571 1.00 0.00 C ATOM 1161 O LYS A 93 -5.274 3.284 -2.967 1.00 0.00 O ATOM 1162 CB LYS A 93 -7.158 0.942 -2.768 1.00 0.00 C ATOM 1163 CG LYS A 93 -6.337 1.368 -1.535 1.00 0.00 C ATOM 1164 CD LYS A 93 -4.896 0.867 -1.664 1.00 0.00 C ATOM 1165 CE LYS A 93 -4.653 -0.230 -0.624 1.00 0.00 C ATOM 1166 NZ LYS A 93 -3.563 -1.068 -1.195 1.00 0.00 N ATOM 0 H LYS A 93 -5.051 1.108 -4.568 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.906 2.110 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -8.216 0.925 -2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -6.883 -0.074 -3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -6.346 2.454 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -6.791 0.965 -0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.721 0.479 -2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -4.197 1.690 -1.514 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -4.362 0.195 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -5.555 -0.818 -0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -3.698 -2.058 -0.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -3.584 -1.004 -2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -2.644 -0.728 -0.846 1.00 0.00 H new ATOM 1180 N VAL A 94 -6.972 4.286 -3.923 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.438 5.634 -3.581 1.00 0.00 C ATOM 1182 C VAL A 94 -7.111 6.158 -2.311 1.00 0.00 C ATOM 1183 O VAL A 94 -8.023 5.551 -1.785 1.00 0.00 O ATOM 1184 CB VAL A 94 -6.773 6.510 -4.787 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -6.236 7.926 -4.564 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -6.123 5.914 -6.038 1.00 0.00 C ATOM 0 H VAL A 94 -7.853 4.288 -4.436 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.366 5.622 -3.382 1.00 0.00 H new ATOM 0 HB VAL A 94 -7.855 6.551 -4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -6.477 8.547 -5.427 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -6.693 8.352 -3.671 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -5.154 7.889 -4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -6.359 6.535 -6.902 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -5.042 5.875 -5.903 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.504 4.906 -6.201 1.00 0.00 H new ATOM 1196 N ALA A 95 -6.675 7.283 -1.817 1.00 0.00 N ATOM 1197 CA ALA A 95 -7.297 7.848 -0.586 1.00 0.00 C ATOM 1198 C ALA A 95 -8.372 8.868 -0.968 1.00 0.00 C ATOM 1199 O ALA A 95 -8.076 9.949 -1.440 1.00 0.00 O ATOM 1200 CB ALA A 95 -6.149 8.526 0.161 1.00 0.00 C ATOM 0 H ALA A 95 -5.915 7.836 -2.212 1.00 0.00 H new ATOM 0 HA ALA A 95 -7.782 7.087 0.025 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -6.526 8.969 1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -5.384 7.787 0.400 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -5.717 9.306 -0.466 1.00 0.00 H new