USER MOD reduce.3.24.130724 H: found=0, std=0, add=584, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 585 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 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.298 K(o=-0.3,f=-0.93) USER MOD Set 2.1: A 47 GLN : amide:sc= -0.484 K(o=-0.64,f=-1.9) USER MOD Set 2.2: A 49 ASN :FLIP amide:sc= -0.152 F(o=-3!,f=-0.64) USER MOD Set 3.1: A 30 MET CE :methyl -136:sc= -3.32! (180deg=-4.81!) USER MOD Set 3.2: A 72 MET CE :methyl 166:sc= -0.694 (180deg=-0.476) USER MOD Set 4.1: A 23 GLN :FLIP amide:sc= -0.304 F(o=-2.5,f=-2) USER MOD Set 4.2: A 26 MET CE :methyl -120:sc= -1.69 (180deg=-2.88!) USER MOD Set 5.1: A 10 SER OG : rot -38:sc= 0.495 USER MOD Set 5.2: A 12 ASN : amide:sc= -0.903 K(o=-0.37,f=-7.1!) USER MOD Set 5.3: A 13 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 4 MET CE :methyl 158:sc= -0.251 (180deg=-1.01) USER MOD Single : A 6 SER OG : rot -60:sc= 1.09 USER MOD Single : A 14 TYR OH : rot -169:sc= 0.908 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -121:sc= 0.0888 USER MOD Single : A 50 ASN :FLIP amide:sc= -0.0125 F(o=-0.93,f=-0.012) USER MOD Single : A 56 GLN : amide:sc= -2.05! C(o=-2.1!,f=-6.6!) USER MOD Single : A 61 SER OG : rot 143:sc= 1.35 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.00457 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0202 USER MOD Single : A 66 TYR OH : rot 30:sc= 0 USER MOD Single : A 71 HIS :FLIP no HD1:sc= 0 F(o=-1.4!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 4 9.702 3.681 -18.181 1.00 0.00 N ATOM 2 CA MET A 4 10.207 3.224 -16.895 1.00 0.00 C ATOM 3 C MET A 4 9.013 2.815 -16.041 1.00 0.00 C ATOM 4 O MET A 4 7.881 2.990 -16.443 1.00 0.00 O ATOM 5 CB MET A 4 11.036 4.293 -16.189 1.00 0.00 C ATOM 6 CG MET A 4 12.413 4.524 -16.777 1.00 0.00 C ATOM 7 SD MET A 4 13.394 5.727 -15.843 1.00 0.00 S ATOM 8 CE MET A 4 13.446 4.929 -14.246 1.00 0.00 C ATOM 0 HA MET A 4 10.874 2.377 -17.053 1.00 0.00 H new ATOM 0 HB2 MET A 4 10.485 5.233 -16.212 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.147 4.013 -15.141 1.00 0.00 H new ATOM 0 HG2 MET A 4 12.950 3.576 -16.812 1.00 0.00 H new ATOM 0 HG3 MET A 4 12.309 4.870 -17.805 1.00 0.00 H new ATOM 0 HE1 MET A 4 14.298 5.304 -13.680 1.00 0.00 H new ATOM 0 HE2 MET A 4 12.526 5.143 -13.702 1.00 0.00 H new ATOM 0 HE3 MET A 4 13.545 3.852 -14.381 1.00 0.00 H new ATOM 18 N ARG A 5 9.279 2.290 -14.860 1.00 0.00 N ATOM 19 CA ARG A 5 8.192 1.933 -13.964 1.00 0.00 C ATOM 20 C ARG A 5 7.463 3.198 -13.478 1.00 0.00 C ATOM 21 O ARG A 5 6.273 3.186 -13.203 1.00 0.00 O ATOM 22 CB ARG A 5 8.683 1.094 -12.780 1.00 0.00 C ATOM 23 CG ARG A 5 7.583 0.316 -12.092 1.00 0.00 C ATOM 24 CD ARG A 5 6.863 -0.604 -13.078 1.00 0.00 C ATOM 25 NE ARG A 5 5.710 -1.257 -12.474 1.00 0.00 N ATOM 26 CZ ARG A 5 4.663 -1.708 -13.161 1.00 0.00 C ATOM 27 NH1 ARG A 5 4.631 -1.597 -14.490 1.00 0.00 N ATOM 28 NH2 ARG A 5 3.639 -2.287 -12.528 1.00 0.00 N ATOM 0 H ARG A 5 10.216 2.104 -14.503 1.00 0.00 H new ATOM 0 HA ARG A 5 7.488 1.317 -14.523 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.445 0.398 -13.130 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.161 1.751 -12.053 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.005 -0.275 -11.279 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.868 1.007 -11.646 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.540 -0.026 -13.943 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.558 -1.360 -13.442 1.00 0.00 H new ATOM 0 HE ARG A 5 5.704 -1.376 -11.461 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.411 -1.165 -14.985 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.826 -1.944 -15.012 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.657 -2.385 -11.513 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.839 -2.631 -13.060 1.00 0.00 H new ATOM 42 N SER A 6 8.212 4.295 -13.390 1.00 0.00 N ATOM 43 CA SER A 6 7.659 5.576 -12.975 1.00 0.00 C ATOM 44 C SER A 6 6.961 6.318 -14.132 1.00 0.00 C ATOM 45 O SER A 6 6.683 7.511 -14.025 1.00 0.00 O ATOM 46 CB SER A 6 8.784 6.437 -12.413 1.00 0.00 C ATOM 47 OG SER A 6 9.483 5.751 -11.383 1.00 0.00 O ATOM 0 H SER A 6 9.209 4.319 -13.603 1.00 0.00 H new ATOM 0 HA SER A 6 6.901 5.387 -12.215 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.476 6.704 -13.212 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.374 7.368 -12.022 1.00 0.00 H new ATOM 0 HG SER A 6 8.862 5.530 -10.658 1.00 0.00 H new ATOM 53 N GLU A 7 6.676 5.636 -15.224 1.00 0.00 N ATOM 54 CA GLU A 7 6.063 6.261 -16.409 1.00 0.00 C ATOM 55 C GLU A 7 4.564 6.527 -16.244 1.00 0.00 C ATOM 56 O GLU A 7 3.884 6.771 -17.235 1.00 0.00 O ATOM 57 CB GLU A 7 6.312 5.406 -17.651 1.00 0.00 C ATOM 58 CG GLU A 7 5.452 4.153 -17.717 1.00 0.00 C ATOM 59 CD GLU A 7 5.801 3.284 -18.894 1.00 0.00 C ATOM 60 OE1 GLU A 7 5.881 3.797 -20.027 1.00 0.00 O ATOM 61 OE2 GLU A 7 6.011 2.064 -18.691 1.00 0.00 O ATOM 0 H GLU A 7 6.857 4.638 -15.328 1.00 0.00 H new ATOM 0 HA GLU A 7 6.543 7.233 -16.528 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.126 6.010 -18.539 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.362 5.116 -17.676 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.575 3.582 -16.797 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.402 4.438 -17.777 1.00 0.00 H new ATOM 68 N PHE A 8 4.060 6.467 -15.010 1.00 0.00 N ATOM 69 CA PHE A 8 2.648 6.733 -14.733 1.00 0.00 C ATOM 70 C PHE A 8 2.241 8.122 -15.217 1.00 0.00 C ATOM 71 O PHE A 8 3.079 8.892 -15.718 1.00 0.00 O ATOM 72 CB PHE A 8 2.376 6.593 -13.227 1.00 0.00 C ATOM 73 CG PHE A 8 2.311 5.152 -12.770 1.00 0.00 C ATOM 74 CD1 PHE A 8 3.446 4.484 -12.359 1.00 0.00 C ATOM 75 CD2 PHE A 8 1.093 4.487 -12.749 1.00 0.00 C ATOM 76 CE1 PHE A 8 3.371 3.169 -11.918 1.00 0.00 C ATOM 77 CE2 PHE A 8 1.020 3.172 -12.317 1.00 0.00 C ATOM 78 CZ PHE A 8 2.165 2.515 -11.898 1.00 0.00 C ATOM 0 H PHE A 8 4.612 6.236 -14.184 1.00 0.00 H new ATOM 0 HA PHE A 8 2.050 6.002 -15.276 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.159 7.109 -12.672 1.00 0.00 H new ATOM 0 HB3 PHE A 8 1.435 7.088 -12.986 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.401 4.988 -12.380 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.197 4.997 -13.071 1.00 0.00 H new ATOM 0 HE1 PHE A 8 4.265 2.660 -11.590 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.070 2.659 -12.307 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.109 1.492 -11.557 1.00 0.00 H new ATOM 88 N ALA A 9 0.976 8.468 -15.010 1.00 0.00 N ATOM 89 CA ALA A 9 0.349 9.666 -15.596 1.00 0.00 C ATOM 90 C ALA A 9 1.225 10.928 -15.469 1.00 0.00 C ATOM 91 O ALA A 9 1.371 11.688 -16.420 1.00 0.00 O ATOM 92 CB ALA A 9 -0.999 9.922 -14.982 1.00 0.00 C ATOM 0 H ALA A 9 0.342 7.924 -14.425 1.00 0.00 H new ATOM 0 HA ALA A 9 0.233 9.455 -16.659 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.441 10.811 -15.432 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.649 9.065 -15.160 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.887 10.076 -13.909 1.00 0.00 H new ATOM 98 N SER A 10 1.780 11.138 -14.292 1.00 0.00 N ATOM 99 CA SER A 10 2.693 12.255 -14.075 1.00 0.00 C ATOM 100 C SER A 10 4.000 11.746 -13.468 1.00 0.00 C ATOM 101 O SER A 10 4.824 12.518 -12.993 1.00 0.00 O ATOM 102 CB SER A 10 2.039 13.311 -13.169 1.00 0.00 C ATOM 103 OG SER A 10 2.829 14.485 -13.085 1.00 0.00 O ATOM 0 H SER A 10 1.619 10.555 -13.471 1.00 0.00 H new ATOM 0 HA SER A 10 2.917 12.726 -15.032 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.052 13.563 -13.556 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.894 12.897 -12.171 1.00 0.00 H new ATOM 0 HG SER A 10 3.777 14.240 -13.055 1.00 0.00 H new ATOM 109 N GLY A 11 4.160 10.428 -13.482 1.00 0.00 N ATOM 110 CA GLY A 11 5.341 9.791 -12.919 1.00 0.00 C ATOM 111 C GLY A 11 5.294 9.722 -11.411 1.00 0.00 C ATOM 112 O GLY A 11 5.509 8.663 -10.825 1.00 0.00 O ATOM 0 H GLY A 11 3.482 9.778 -13.880 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.435 8.783 -13.323 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.230 10.342 -13.227 1.00 0.00 H new ATOM 116 N ASN A 12 5.003 10.870 -10.780 1.00 0.00 N ATOM 117 CA ASN A 12 4.876 10.948 -9.328 1.00 0.00 C ATOM 118 C ASN A 12 3.788 9.997 -8.801 1.00 0.00 C ATOM 119 O ASN A 12 3.820 9.600 -7.644 1.00 0.00 O ATOM 120 CB ASN A 12 4.593 12.379 -8.856 1.00 0.00 C ATOM 121 CG ASN A 12 3.432 13.040 -9.571 1.00 0.00 C ATOM 122 OD1 ASN A 12 2.444 12.398 -9.933 1.00 0.00 O ATOM 123 ND2 ASN A 12 3.530 14.344 -9.776 1.00 0.00 N ATOM 0 H ASN A 12 4.852 11.757 -11.261 1.00 0.00 H new ATOM 0 HA ASN A 12 5.836 10.636 -8.917 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.388 12.365 -7.786 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.488 12.983 -9.001 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.775 14.845 -10.245 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.360 14.848 -9.465 1.00 0.00 H new ATOM 130 N THR A 13 2.822 9.650 -9.652 1.00 0.00 N ATOM 131 CA THR A 13 1.798 8.683 -9.306 1.00 0.00 C ATOM 132 C THR A 13 2.426 7.355 -8.861 1.00 0.00 C ATOM 133 O THR A 13 1.856 6.632 -8.049 1.00 0.00 O ATOM 134 CB THR A 13 0.866 8.429 -10.512 1.00 0.00 C ATOM 135 OG1 THR A 13 0.611 9.658 -11.196 1.00 0.00 O ATOM 136 CG2 THR A 13 -0.439 7.797 -10.067 1.00 0.00 C ATOM 0 H THR A 13 2.733 10.033 -10.593 1.00 0.00 H new ATOM 0 HA THR A 13 1.218 9.094 -8.480 1.00 0.00 H new ATOM 0 HB THR A 13 1.363 7.736 -11.191 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.021 9.491 -11.960 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.076 7.629 -10.935 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.234 6.845 -9.578 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.946 8.462 -9.368 1.00 0.00 H new ATOM 144 N TYR A 14 3.603 7.056 -9.397 1.00 0.00 N ATOM 145 CA TYR A 14 4.351 5.872 -9.006 1.00 0.00 C ATOM 146 C TYR A 14 4.712 5.949 -7.532 1.00 0.00 C ATOM 147 O TYR A 14 4.581 4.988 -6.803 1.00 0.00 O ATOM 148 CB TYR A 14 5.616 5.736 -9.866 1.00 0.00 C ATOM 149 CG TYR A 14 6.543 4.616 -9.444 1.00 0.00 C ATOM 150 CD1 TYR A 14 6.172 3.285 -9.662 1.00 0.00 C ATOM 151 CD2 TYR A 14 7.760 4.875 -8.862 1.00 0.00 C ATOM 152 CE1 TYR A 14 7.014 2.255 -9.290 1.00 0.00 C ATOM 153 CE2 TYR A 14 8.613 3.843 -8.485 1.00 0.00 C ATOM 154 CZ TYR A 14 8.229 2.527 -8.704 1.00 0.00 C ATOM 155 OH TYR A 14 9.063 1.506 -8.325 1.00 0.00 O ATOM 0 H TYR A 14 4.061 7.624 -10.110 1.00 0.00 H new ATOM 0 HA TYR A 14 3.730 4.991 -9.166 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.320 5.575 -10.903 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.165 6.677 -9.834 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.222 3.061 -10.124 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.060 5.899 -8.694 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.717 1.231 -9.460 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.565 4.064 -8.026 1.00 0.00 H new ATOM 0 HH TYR A 14 9.787 1.864 -7.770 1.00 0.00 H new ATOM 165 N ALA A 15 5.134 7.141 -7.120 1.00 0.00 N ATOM 166 CA ALA A 15 5.514 7.395 -5.736 1.00 0.00 C ATOM 167 C ALA A 15 4.327 7.201 -4.805 1.00 0.00 C ATOM 168 O ALA A 15 4.482 6.738 -3.673 1.00 0.00 O ATOM 169 CB ALA A 15 6.081 8.809 -5.590 1.00 0.00 C ATOM 0 H ALA A 15 5.221 7.952 -7.732 1.00 0.00 H new ATOM 0 HA ALA A 15 6.287 6.678 -5.457 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.360 8.984 -4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.961 8.916 -6.225 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.327 9.536 -5.890 1.00 0.00 H new ATOM 175 N LEU A 16 3.128 7.481 -5.307 1.00 0.00 N ATOM 176 CA LEU A 16 1.923 7.274 -4.536 1.00 0.00 C ATOM 177 C LEU A 16 1.612 5.795 -4.438 1.00 0.00 C ATOM 178 O LEU A 16 1.287 5.277 -3.362 1.00 0.00 O ATOM 179 CB LEU A 16 0.743 8.040 -5.178 1.00 0.00 C ATOM 180 CG LEU A 16 -0.605 7.854 -4.476 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.552 8.404 -3.047 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.702 8.561 -5.252 1.00 0.00 C ATOM 0 H LEU A 16 2.973 7.851 -6.245 1.00 0.00 H new ATOM 0 HA LEU A 16 2.077 7.659 -3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.984 9.103 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.643 7.721 -6.215 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.822 6.787 -4.434 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.520 8.262 -2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.215 7.875 -2.482 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.314 9.467 -3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.656 8.421 -4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.476 9.626 -5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.763 8.144 -6.257 1.00 0.00 H new ATOM 194 N TYR A 17 1.715 5.112 -5.575 1.00 0.00 N ATOM 195 CA TYR A 17 1.480 3.674 -5.655 1.00 0.00 C ATOM 196 C TYR A 17 2.383 2.920 -4.682 1.00 0.00 C ATOM 197 O TYR A 17 1.903 2.125 -3.868 1.00 0.00 O ATOM 198 CB TYR A 17 1.744 3.219 -7.100 1.00 0.00 C ATOM 199 CG TYR A 17 1.721 1.732 -7.286 1.00 0.00 C ATOM 200 CD1 TYR A 17 0.524 1.056 -7.437 1.00 0.00 C ATOM 201 CD2 TYR A 17 2.905 1.007 -7.336 1.00 0.00 C ATOM 202 CE1 TYR A 17 0.513 -0.307 -7.629 1.00 0.00 C ATOM 203 CE2 TYR A 17 2.895 -0.359 -7.523 1.00 0.00 C ATOM 204 CZ TYR A 17 1.696 -1.009 -7.669 1.00 0.00 C ATOM 205 OH TYR A 17 1.670 -2.375 -7.887 1.00 0.00 O ATOM 0 H TYR A 17 1.964 5.540 -6.467 1.00 0.00 H new ATOM 0 HA TYR A 17 0.448 3.456 -5.379 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.996 3.668 -7.754 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.715 3.599 -7.418 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.408 1.601 -7.404 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.848 1.522 -7.227 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.426 -0.827 -7.749 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.822 -0.912 -7.554 1.00 0.00 H new ATOM 0 HH TYR A 17 2.586 -2.724 -7.888 1.00 0.00 H new ATOM 215 N VAL A 18 3.683 3.166 -4.780 1.00 0.00 N ATOM 216 CA VAL A 18 4.638 2.473 -3.926 1.00 0.00 C ATOM 217 C VAL A 18 4.450 2.797 -2.453 1.00 0.00 C ATOM 218 O VAL A 18 4.453 1.889 -1.631 1.00 0.00 O ATOM 219 CB VAL A 18 6.112 2.743 -4.335 1.00 0.00 C ATOM 220 CG1 VAL A 18 6.405 2.128 -5.690 1.00 0.00 C ATOM 221 CG2 VAL A 18 6.449 4.226 -4.316 1.00 0.00 C ATOM 0 H VAL A 18 4.096 3.831 -5.433 1.00 0.00 H new ATOM 0 HA VAL A 18 4.430 1.413 -4.073 1.00 0.00 H new ATOM 0 HB VAL A 18 6.754 2.268 -3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.442 2.326 -5.963 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.241 1.051 -5.644 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.743 2.564 -6.438 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.490 4.366 -4.609 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.801 4.755 -5.015 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.298 4.621 -3.311 1.00 0.00 H new ATOM 231 N ARG A 19 4.231 4.075 -2.109 1.00 0.00 N ATOM 232 CA ARG A 19 4.113 4.463 -0.706 1.00 0.00 C ATOM 233 C ARG A 19 2.834 3.928 -0.100 1.00 0.00 C ATOM 234 O ARG A 19 2.733 3.779 1.124 1.00 0.00 O ATOM 235 CB ARG A 19 4.195 5.981 -0.557 1.00 0.00 C ATOM 236 CG ARG A 19 2.977 6.731 -1.082 1.00 0.00 C ATOM 237 CD ARG A 19 3.100 8.226 -0.813 1.00 0.00 C ATOM 238 NE ARG A 19 3.096 8.514 0.622 1.00 0.00 N ATOM 239 CZ ARG A 19 2.525 9.592 1.147 1.00 0.00 C ATOM 240 NH1 ARG A 19 1.948 10.497 0.345 1.00 0.00 N ATOM 241 NH2 ARG A 19 2.523 9.784 2.456 1.00 0.00 N ATOM 0 H ARG A 19 4.134 4.842 -2.775 1.00 0.00 H new ATOM 0 HA ARG A 19 4.949 4.023 -0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.330 6.224 0.497 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.081 6.338 -1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.872 6.558 -2.153 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.075 6.345 -0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.021 8.602 -1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.275 8.752 -1.293 1.00 0.00 H new ATOM 0 HE ARG A 19 3.555 7.854 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.948 10.357 -0.665 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.508 11.326 0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.963 9.101 3.072 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.082 10.615 2.849 1.00 0.00 H new ATOM 255 N ASP A 20 1.857 3.641 -0.947 1.00 0.00 N ATOM 256 CA ASP A 20 0.581 3.078 -0.514 1.00 0.00 C ATOM 257 C ASP A 20 0.771 1.672 0.040 1.00 0.00 C ATOM 258 O ASP A 20 0.252 1.341 1.103 1.00 0.00 O ATOM 259 CB ASP A 20 -0.400 3.047 -1.698 1.00 0.00 C ATOM 260 CG ASP A 20 -1.719 2.387 -1.364 1.00 0.00 C ATOM 261 OD1 ASP A 20 -2.645 3.075 -0.900 1.00 0.00 O ATOM 262 OD2 ASP A 20 -1.829 1.155 -1.573 1.00 0.00 O ATOM 0 H ASP A 20 1.923 3.791 -1.954 1.00 0.00 H new ATOM 0 HA ASP A 20 0.174 3.707 0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.587 4.067 -2.033 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.063 2.518 -2.531 1.00 0.00 H new ATOM 267 N THR A 21 1.550 0.871 -0.669 1.00 0.00 N ATOM 268 CA THR A 21 1.739 -0.532 -0.319 1.00 0.00 C ATOM 269 C THR A 21 2.982 -0.735 0.557 1.00 0.00 C ATOM 270 O THR A 21 3.013 -1.623 1.411 1.00 0.00 O ATOM 271 CB THR A 21 1.863 -1.407 -1.593 1.00 0.00 C ATOM 272 OG1 THR A 21 1.878 -2.801 -1.278 1.00 0.00 O ATOM 273 CG2 THR A 21 3.110 -1.060 -2.387 1.00 0.00 C ATOM 0 H THR A 21 2.066 1.169 -1.497 1.00 0.00 H new ATOM 0 HA THR A 21 0.860 -0.839 0.248 1.00 0.00 H new ATOM 0 HB THR A 21 0.983 -1.193 -2.200 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.956 -3.322 -2.104 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.165 -1.692 -3.273 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.069 -0.014 -2.690 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.992 -1.224 -1.769 1.00 0.00 H new ATOM 281 N LEU A 22 3.957 0.145 0.387 1.00 0.00 N ATOM 282 CA LEU A 22 5.253 0.003 1.070 1.00 0.00 C ATOM 283 C LEU A 22 5.153 0.434 2.528 1.00 0.00 C ATOM 284 O LEU A 22 5.205 1.618 2.852 1.00 0.00 O ATOM 285 CB LEU A 22 6.319 0.845 0.345 1.00 0.00 C ATOM 286 CG LEU A 22 7.768 0.512 0.672 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.062 -0.945 0.356 1.00 0.00 C ATOM 288 CD2 LEU A 22 8.709 1.389 -0.121 1.00 0.00 C ATOM 0 H LEU A 22 3.885 0.966 -0.214 1.00 0.00 H new ATOM 0 HA LEU A 22 5.541 -1.048 1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.174 0.731 -0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.146 1.895 0.581 1.00 0.00 H new ATOM 0 HG LEU A 22 7.920 0.691 1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.102 -1.167 0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.409 -1.585 0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.886 -1.130 -0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.739 1.135 0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.543 1.231 -1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.524 2.435 0.123 1.00 0.00 H new ATOM 300 N GLN A 23 4.985 -0.547 3.409 1.00 0.00 N ATOM 301 CA GLN A 23 4.915 -0.287 4.830 1.00 0.00 C ATOM 302 C GLN A 23 6.289 -0.420 5.464 1.00 0.00 C ATOM 303 O GLN A 23 7.157 -1.107 4.930 1.00 0.00 O ATOM 304 CB GLN A 23 3.953 -1.268 5.494 1.00 0.00 C ATOM 305 CG GLN A 23 4.267 -2.725 5.182 1.00 0.00 C ATOM 306 CD GLN A 23 3.473 -3.717 6.017 1.00 0.00 C ATOM 307 OE1 GLN A 23 3.217 -3.375 7.277 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 3.130 -4.805 5.549 1.00 0.00 N flip ATOM 0 H GLN A 23 4.895 -1.531 3.156 1.00 0.00 H new ATOM 0 HA GLN A 23 4.554 0.731 4.975 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.983 -1.120 6.574 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.937 -1.045 5.169 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.068 -2.912 4.127 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.331 -2.900 5.342 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.344 -5.033 4.578 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.633 -5.477 6.133 1.00 0.00 H new ATOM 317 N PRO A 24 6.510 0.266 6.602 1.00 0.00 N ATOM 318 CA PRO A 24 7.739 0.122 7.397 1.00 0.00 C ATOM 319 C PRO A 24 8.075 -1.339 7.659 1.00 0.00 C ATOM 320 O PRO A 24 7.263 -2.086 8.237 1.00 0.00 O ATOM 321 CB PRO A 24 7.398 0.835 8.700 1.00 0.00 C ATOM 322 CG PRO A 24 6.381 1.860 8.313 1.00 0.00 C ATOM 323 CD PRO A 24 5.576 1.246 7.192 1.00 0.00 C ATOM 0 HA PRO A 24 8.612 0.533 6.890 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.999 0.140 9.440 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.280 1.299 9.141 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.742 2.114 9.159 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.861 2.783 7.988 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.670 0.766 7.563 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.265 1.994 6.463 1.00 0.00 H new ATOM 331 N GLY A 25 9.247 -1.766 7.217 1.00 0.00 N ATOM 332 CA GLY A 25 9.623 -3.163 7.347 1.00 0.00 C ATOM 333 C GLY A 25 9.762 -3.834 6.001 1.00 0.00 C ATOM 334 O GLY A 25 10.259 -4.959 5.889 1.00 0.00 O ATOM 0 H GLY A 25 9.946 -1.173 6.770 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.566 -3.237 7.889 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.873 -3.688 7.939 1.00 0.00 H new ATOM 338 N MET A 26 9.293 -3.152 4.968 1.00 0.00 N ATOM 339 CA MET A 26 9.500 -3.615 3.605 1.00 0.00 C ATOM 340 C MET A 26 10.801 -3.075 3.029 1.00 0.00 C ATOM 341 O MET A 26 11.024 -1.866 2.976 1.00 0.00 O ATOM 342 CB MET A 26 8.345 -3.198 2.701 1.00 0.00 C ATOM 343 CG MET A 26 7.022 -3.860 3.048 1.00 0.00 C ATOM 344 SD MET A 26 5.730 -3.459 1.864 1.00 0.00 S ATOM 345 CE MET A 26 4.476 -4.654 2.326 1.00 0.00 C ATOM 0 H MET A 26 8.769 -2.280 5.046 1.00 0.00 H new ATOM 0 HA MET A 26 9.552 -4.703 3.644 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.225 -2.116 2.757 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.600 -3.437 1.669 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.157 -4.941 3.083 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.710 -3.545 4.044 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.259 -5.301 1.476 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.838 -5.258 3.158 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.568 -4.131 2.626 1.00 0.00 H new ATOM 355 N ARG A 27 11.655 -3.986 2.597 1.00 0.00 N ATOM 356 CA ARG A 27 12.941 -3.612 2.008 1.00 0.00 C ATOM 357 C ARG A 27 12.786 -3.126 0.573 1.00 0.00 C ATOM 358 O ARG A 27 11.883 -3.538 -0.164 1.00 0.00 O ATOM 359 CB ARG A 27 13.950 -4.752 2.085 1.00 0.00 C ATOM 360 CG ARG A 27 14.487 -4.989 3.485 1.00 0.00 C ATOM 361 CD ARG A 27 15.802 -5.731 3.465 1.00 0.00 C ATOM 362 NE ARG A 27 15.710 -6.987 2.706 1.00 0.00 N ATOM 363 CZ ARG A 27 16.732 -7.567 2.086 1.00 0.00 C ATOM 364 NH1 ARG A 27 17.934 -7.002 2.111 1.00 0.00 N ATOM 365 NH2 ARG A 27 16.538 -8.679 1.383 1.00 0.00 N ATOM 0 H ARG A 27 11.487 -4.991 2.640 1.00 0.00 H new ATOM 0 HA ARG A 27 13.327 -2.783 2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.481 -5.667 1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 27 14.783 -4.536 1.416 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.618 -4.032 3.991 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.758 -5.558 4.062 1.00 0.00 H new ATOM 0 HD2 ARG A 27 16.571 -5.096 3.025 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.113 -5.946 4.487 1.00 0.00 H new ATOM 0 HE ARG A 27 14.800 -7.444 2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 27 18.073 -6.122 2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 27 18.717 -7.449 1.635 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.605 -9.086 1.320 1.00 0.00 H new ATOM 0 HH22 ARG A 27 17.322 -9.125 0.907 1.00 0.00 H new ATOM 379 N VAL A 28 13.680 -2.213 0.201 1.00 0.00 N ATOM 380 CA VAL A 28 13.670 -1.593 -1.109 1.00 0.00 C ATOM 381 C VAL A 28 14.990 -1.812 -1.858 1.00 0.00 C ATOM 382 O VAL A 28 16.007 -2.125 -1.263 1.00 0.00 O ATOM 383 CB VAL A 28 13.427 -0.077 -0.994 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.050 0.206 -0.397 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.496 0.566 -0.123 1.00 0.00 C ATOM 0 H VAL A 28 14.432 -1.885 0.807 1.00 0.00 H new ATOM 0 HA VAL A 28 12.861 -2.065 -1.667 1.00 0.00 H new ATOM 0 HB VAL A 28 13.473 0.348 -1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.899 1.283 -0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.280 -0.226 -1.037 1.00 0.00 H new ATOM 0 HG13 VAL A 28 11.986 -0.237 0.597 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.311 1.638 -0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.467 0.125 0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.477 0.396 -0.566 1.00 0.00 H new ATOM 395 N ARG A 29 14.946 -1.621 -3.167 1.00 0.00 N ATOM 396 CA ARG A 29 16.145 -1.712 -3.999 1.00 0.00 C ATOM 397 C ARG A 29 16.351 -0.415 -4.766 1.00 0.00 C ATOM 398 O ARG A 29 15.408 0.172 -5.300 1.00 0.00 O ATOM 399 CB ARG A 29 16.020 -2.891 -4.958 1.00 0.00 C ATOM 400 CG ARG A 29 17.355 -3.382 -5.484 1.00 0.00 C ATOM 401 CD ARG A 29 17.185 -4.535 -6.458 1.00 0.00 C ATOM 402 NE ARG A 29 16.343 -5.600 -5.933 1.00 0.00 N ATOM 403 CZ ARG A 29 16.727 -6.520 -5.040 1.00 0.00 C ATOM 404 NH1 ARG A 29 17.986 -6.512 -4.577 1.00 0.00 N ATOM 405 NH2 ARG A 29 15.884 -7.435 -4.619 1.00 0.00 N ATOM 0 H ARG A 29 14.093 -1.401 -3.681 1.00 0.00 H new ATOM 0 HA ARG A 29 17.013 -1.873 -3.360 1.00 0.00 H new ATOM 0 HB2 ARG A 29 15.514 -3.712 -4.450 1.00 0.00 H new ATOM 0 HB3 ARG A 29 15.391 -2.601 -5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.875 -2.562 -5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 29 17.980 -3.700 -4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 29 16.752 -4.160 -7.385 1.00 0.00 H new ATOM 0 HD3 ARG A 29 18.165 -4.942 -6.706 1.00 0.00 H new ATOM 0 HE ARG A 29 15.383 -5.649 -6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.646 -5.807 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 29 18.284 -7.211 -3.896 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.927 -7.449 -4.973 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.186 -8.132 -3.938 1.00 0.00 H new ATOM 419 N MET A 30 17.587 0.056 -4.816 1.00 0.00 N ATOM 420 CA MET A 30 17.916 1.290 -5.526 1.00 0.00 C ATOM 421 C MET A 30 18.250 0.993 -6.979 1.00 0.00 C ATOM 422 O MET A 30 19.122 0.178 -7.272 1.00 0.00 O ATOM 423 CB MET A 30 19.093 1.975 -4.838 1.00 0.00 C ATOM 424 CG MET A 30 19.402 3.339 -5.414 1.00 0.00 C ATOM 425 SD MET A 30 18.039 4.487 -5.242 1.00 0.00 S ATOM 426 CE MET A 30 18.766 5.951 -5.954 1.00 0.00 C ATOM 0 H MET A 30 18.385 -0.398 -4.372 1.00 0.00 H new ATOM 0 HA MET A 30 17.053 1.956 -5.505 1.00 0.00 H new ATOM 0 HB2 MET A 30 18.876 2.076 -3.775 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.976 1.342 -4.924 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.281 3.748 -4.916 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.653 3.235 -6.470 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.531 6.814 -5.331 1.00 0.00 H new ATOM 0 HE2 MET A 30 19.848 5.829 -6.012 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.364 6.107 -6.955 1.00 0.00 H new ATOM 436 N LEU A 31 17.564 1.663 -7.896 1.00 0.00 N ATOM 437 CA LEU A 31 17.730 1.400 -9.333 1.00 0.00 C ATOM 438 C LEU A 31 18.370 2.582 -10.042 1.00 0.00 C ATOM 439 O LEU A 31 18.659 2.491 -11.237 1.00 0.00 O ATOM 440 CB LEU A 31 16.376 1.073 -9.991 1.00 0.00 C ATOM 441 CG LEU A 31 15.894 -0.367 -9.874 1.00 0.00 C ATOM 442 CD1 LEU A 31 16.932 -1.334 -10.405 1.00 0.00 C ATOM 443 CD2 LEU A 31 15.540 -0.718 -8.443 1.00 0.00 C ATOM 0 H LEU A 31 16.886 2.393 -7.678 1.00 0.00 H new ATOM 0 HA LEU A 31 18.391 0.538 -9.430 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.618 1.723 -9.554 1.00 0.00 H new ATOM 0 HB3 LEU A 31 16.441 1.326 -11.049 1.00 0.00 H new ATOM 0 HG LEU A 31 14.993 -0.456 -10.481 1.00 0.00 H new ATOM 0 HD11 LEU A 31 16.561 -2.355 -10.309 1.00 0.00 H new ATOM 0 HD12 LEU A 31 17.129 -1.117 -11.455 1.00 0.00 H new ATOM 0 HD13 LEU A 31 17.854 -1.228 -9.834 1.00 0.00 H new ATOM 0 HD21 LEU A 31 15.200 -1.752 -8.396 1.00 0.00 H new ATOM 0 HD22 LEU A 31 16.419 -0.596 -7.810 1.00 0.00 H new ATOM 0 HD23 LEU A 31 14.746 -0.059 -8.092 1.00 0.00 H new ATOM 455 N ASP A 32 18.617 3.669 -9.341 1.00 0.00 N ATOM 456 CA ASP A 32 19.161 4.867 -9.961 1.00 0.00 C ATOM 457 C ASP A 32 20.447 5.288 -9.269 1.00 0.00 C ATOM 458 O ASP A 32 20.735 4.815 -8.165 1.00 0.00 O ATOM 459 CB ASP A 32 18.131 6.009 -9.912 1.00 0.00 C ATOM 460 CG ASP A 32 18.524 7.190 -10.783 1.00 0.00 C ATOM 461 OD1 ASP A 32 18.481 7.061 -12.027 1.00 0.00 O ATOM 462 OD2 ASP A 32 18.867 8.256 -10.239 1.00 0.00 O ATOM 0 H ASP A 32 18.450 3.751 -8.338 1.00 0.00 H new ATOM 0 HA ASP A 32 19.386 4.644 -11.004 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.161 5.632 -10.235 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.016 6.345 -8.882 1.00 0.00 H new ATOM 467 N ASP A 33 21.228 6.142 -9.910 1.00 0.00 N ATOM 468 CA ASP A 33 22.442 6.676 -9.312 1.00 0.00 C ATOM 469 C ASP A 33 22.105 7.940 -8.529 1.00 0.00 C ATOM 470 O ASP A 33 21.581 8.908 -9.086 1.00 0.00 O ATOM 471 CB ASP A 33 23.480 7.014 -10.389 1.00 0.00 C ATOM 472 CG ASP A 33 24.723 7.663 -9.819 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.568 6.951 -9.243 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.874 8.901 -9.928 1.00 0.00 O ATOM 0 H ASP A 33 21.041 6.483 -10.853 1.00 0.00 H new ATOM 0 HA ASP A 33 22.861 5.920 -8.648 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.760 6.102 -10.916 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.031 7.682 -11.124 1.00 0.00 H new ATOM 479 N TYR A 34 22.357 7.911 -7.238 1.00 0.00 N ATOM 480 CA TYR A 34 21.990 8.996 -6.355 1.00 0.00 C ATOM 481 C TYR A 34 23.195 9.451 -5.542 1.00 0.00 C ATOM 482 O TYR A 34 24.312 8.934 -5.723 1.00 0.00 O ATOM 483 CB TYR A 34 20.856 8.559 -5.430 1.00 0.00 C ATOM 484 CG TYR A 34 20.069 9.711 -4.839 1.00 0.00 C ATOM 485 CD1 TYR A 34 19.552 10.714 -5.657 1.00 0.00 C ATOM 486 CD2 TYR A 34 19.830 9.786 -3.476 1.00 0.00 C ATOM 487 CE1 TYR A 34 18.828 11.762 -5.118 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.106 10.829 -2.940 1.00 0.00 C ATOM 489 CZ TYR A 34 18.612 11.815 -3.763 1.00 0.00 C ATOM 490 OH TYR A 34 17.901 12.858 -3.230 1.00 0.00 O ATOM 0 H TYR A 34 22.823 7.133 -6.771 1.00 0.00 H new ATOM 0 HA TYR A 34 21.645 9.836 -6.958 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.175 7.914 -5.985 1.00 0.00 H new ATOM 0 HB3 TYR A 34 21.272 7.961 -4.619 1.00 0.00 H new ATOM 0 HD1 TYR A 34 19.719 10.672 -6.723 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.217 9.016 -2.825 1.00 0.00 H new ATOM 0 HE1 TYR A 34 18.434 12.536 -5.760 1.00 0.00 H new ATOM 0 HE2 TYR A 34 18.927 10.872 -1.876 1.00 0.00 H new ATOM 0 HH TYR A 34 17.836 12.747 -2.258 1.00 0.00 H new ATOM 500 N GLU A 35 22.977 10.462 -4.709 1.00 0.00 N ATOM 501 CA GLU A 35 24.041 11.055 -3.926 1.00 0.00 C ATOM 502 C GLU A 35 24.512 10.096 -2.839 1.00 0.00 C ATOM 503 O GLU A 35 23.900 10.010 -1.770 1.00 0.00 O ATOM 504 CB GLU A 35 23.586 12.390 -3.314 1.00 0.00 C ATOM 505 CG GLU A 35 23.691 13.579 -4.266 1.00 0.00 C ATOM 506 CD GLU A 35 23.072 13.316 -5.622 1.00 0.00 C ATOM 507 OE1 GLU A 35 21.826 13.312 -5.734 1.00 0.00 O ATOM 508 OE2 GLU A 35 23.831 13.083 -6.582 1.00 0.00 O ATOM 0 H GLU A 35 22.062 10.888 -4.562 1.00 0.00 H new ATOM 0 HA GLU A 35 24.882 11.254 -4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 35 22.552 12.293 -2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 35 24.186 12.594 -2.427 1.00 0.00 H new ATOM 0 HG2 GLU A 35 23.204 14.442 -3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 35 24.741 13.839 -4.398 1.00 0.00 H new ATOM 515 N GLU A 36 25.530 9.310 -3.203 1.00 0.00 N ATOM 516 CA GLU A 36 26.233 8.375 -2.312 1.00 0.00 C ATOM 517 C GLU A 36 25.650 6.971 -2.457 1.00 0.00 C ATOM 518 O GLU A 36 26.347 5.971 -2.261 1.00 0.00 O ATOM 519 CB GLU A 36 26.226 8.816 -0.836 1.00 0.00 C ATOM 520 CG GLU A 36 26.998 10.106 -0.579 1.00 0.00 C ATOM 521 CD GLU A 36 27.155 10.406 0.909 1.00 0.00 C ATOM 522 OE1 GLU A 36 26.268 11.081 1.484 1.00 0.00 O ATOM 523 OE2 GLU A 36 28.157 9.964 1.495 1.00 0.00 O ATOM 0 H GLU A 36 25.900 9.305 -4.153 1.00 0.00 H new ATOM 0 HA GLU A 36 27.278 8.372 -2.623 1.00 0.00 H new ATOM 0 HB2 GLU A 36 25.194 8.949 -0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 36 26.652 8.020 -0.226 1.00 0.00 H new ATOM 0 HG2 GLU A 36 27.984 10.033 -1.038 1.00 0.00 H new ATOM 0 HG3 GLU A 36 26.483 10.936 -1.061 1.00 0.00 H new ATOM 530 N ILE A 37 24.385 6.897 -2.849 1.00 0.00 N ATOM 531 CA ILE A 37 23.715 5.628 -3.079 1.00 0.00 C ATOM 532 C ILE A 37 23.734 5.296 -4.571 1.00 0.00 C ATOM 533 O ILE A 37 23.627 6.199 -5.404 1.00 0.00 O ATOM 534 CB ILE A 37 22.260 5.644 -2.563 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.208 6.104 -1.092 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.613 4.275 -2.694 1.00 0.00 C ATOM 537 CD1 ILE A 37 23.055 5.250 -0.176 1.00 0.00 C ATOM 0 H ILE A 37 23.797 7.714 -3.016 1.00 0.00 H new ATOM 0 HA ILE A 37 24.255 4.861 -2.523 1.00 0.00 H new ATOM 0 HB ILE A 37 21.703 6.351 -3.178 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.544 7.139 -1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.174 6.083 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.589 4.319 -2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.606 3.975 -3.742 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.179 3.548 -2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.977 5.624 0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.704 4.219 -0.213 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.095 5.291 -0.499 1.00 0.00 H new ATOM 549 N SER A 38 23.851 4.039 -4.909 1.00 0.00 N ATOM 550 CA SER A 38 23.981 3.648 -6.307 1.00 0.00 C ATOM 551 C SER A 38 23.023 2.502 -6.622 1.00 0.00 C ATOM 552 O SER A 38 22.348 1.984 -5.729 1.00 0.00 O ATOM 553 CB SER A 38 25.423 3.247 -6.596 1.00 0.00 C ATOM 554 OG SER A 38 26.319 4.311 -6.316 1.00 0.00 O ATOM 0 H SER A 38 23.860 3.264 -4.246 1.00 0.00 H new ATOM 0 HA SER A 38 23.721 4.493 -6.945 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.688 2.377 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 38 25.519 2.953 -7.641 1.00 0.00 H new ATOM 0 HG SER A 38 27.236 4.025 -6.509 1.00 0.00 H new ATOM 560 N ALA A 39 22.969 2.125 -7.888 1.00 0.00 N ATOM 561 CA ALA A 39 22.095 1.076 -8.334 1.00 0.00 C ATOM 562 C ALA A 39 22.526 -0.280 -7.766 1.00 0.00 C ATOM 563 O ALA A 39 23.705 -0.636 -7.826 1.00 0.00 O ATOM 564 CB ALA A 39 22.021 1.020 -9.853 1.00 0.00 C ATOM 0 H ALA A 39 23.533 2.543 -8.628 1.00 0.00 H new ATOM 0 HA ALA A 39 21.097 1.303 -7.958 1.00 0.00 H new ATOM 0 HB1 ALA A 39 21.351 0.215 -10.155 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.643 1.969 -10.234 1.00 0.00 H new ATOM 0 HB3 ALA A 39 23.016 0.836 -10.259 1.00 0.00 H new ATOM 570 N GLY A 40 21.568 -1.007 -7.225 1.00 0.00 N ATOM 571 CA GLY A 40 21.852 -2.316 -6.688 1.00 0.00 C ATOM 572 C GLY A 40 21.846 -2.342 -5.179 1.00 0.00 C ATOM 573 O GLY A 40 21.738 -3.415 -4.582 1.00 0.00 O ATOM 0 H GLY A 40 20.594 -0.713 -7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 40 21.114 -3.025 -7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.825 -2.649 -7.049 1.00 0.00 H new ATOM 577 N ASP A 41 21.973 -1.188 -4.548 1.00 0.00 N ATOM 578 CA ASP A 41 21.933 -1.097 -3.085 1.00 0.00 C ATOM 579 C ASP A 41 20.571 -1.538 -2.547 1.00 0.00 C ATOM 580 O ASP A 41 19.531 -1.199 -3.106 1.00 0.00 O ATOM 581 CB ASP A 41 22.252 0.330 -2.607 1.00 0.00 C ATOM 582 CG ASP A 41 23.718 0.683 -2.710 1.00 0.00 C ATOM 583 OD1 ASP A 41 24.540 0.004 -2.058 1.00 0.00 O ATOM 584 OD2 ASP A 41 24.059 1.639 -3.433 1.00 0.00 O ATOM 0 H ASP A 41 22.105 -0.294 -5.021 1.00 0.00 H new ATOM 0 HA ASP A 41 22.697 -1.769 -2.695 1.00 0.00 H new ATOM 0 HB2 ASP A 41 21.672 1.041 -3.196 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.932 0.438 -1.571 1.00 0.00 H new ATOM 589 N GLU A 42 20.588 -2.320 -1.473 1.00 0.00 N ATOM 590 CA GLU A 42 19.360 -2.746 -0.811 1.00 0.00 C ATOM 591 C GLU A 42 19.169 -1.967 0.475 1.00 0.00 C ATOM 592 O GLU A 42 20.143 -1.659 1.158 1.00 0.00 O ATOM 593 CB GLU A 42 19.404 -4.242 -0.494 1.00 0.00 C ATOM 594 CG GLU A 42 19.522 -5.131 -1.731 1.00 0.00 C ATOM 595 CD GLU A 42 19.779 -6.582 -1.391 1.00 0.00 C ATOM 596 OE1 GLU A 42 20.945 -6.926 -1.120 1.00 0.00 O ATOM 597 OE2 GLU A 42 18.825 -7.374 -1.377 1.00 0.00 O ATOM 0 H GLU A 42 21.442 -2.673 -1.041 1.00 0.00 H new ATOM 0 HA GLU A 42 18.526 -2.553 -1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 42 20.249 -4.439 0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.502 -4.515 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.604 -5.057 -2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 42 20.331 -4.762 -2.361 1.00 0.00 H new ATOM 604 N GLY A 43 17.935 -1.617 0.791 1.00 0.00 N ATOM 605 CA GLY A 43 17.696 -0.852 1.995 1.00 0.00 C ATOM 606 C GLY A 43 16.418 -1.253 2.685 1.00 0.00 C ATOM 607 O GLY A 43 15.550 -1.880 2.091 1.00 0.00 O ATOM 0 H GLY A 43 17.104 -1.844 0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.533 -0.986 2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.654 0.208 1.746 1.00 0.00 H new ATOM 611 N GLU A 44 16.310 -0.881 3.945 1.00 0.00 N ATOM 612 CA GLU A 44 15.125 -1.144 4.741 1.00 0.00 C ATOM 613 C GLU A 44 14.307 0.141 4.861 1.00 0.00 C ATOM 614 O GLU A 44 14.856 1.213 5.121 1.00 0.00 O ATOM 615 CB GLU A 44 15.558 -1.637 6.137 1.00 0.00 C ATOM 616 CG GLU A 44 14.416 -1.846 7.113 1.00 0.00 C ATOM 617 CD GLU A 44 13.491 -2.973 6.725 1.00 0.00 C ATOM 618 OE1 GLU A 44 12.557 -2.717 5.961 1.00 0.00 O ATOM 619 OE2 GLU A 44 13.710 -4.115 7.203 1.00 0.00 O ATOM 0 H GLU A 44 17.045 -0.385 4.449 1.00 0.00 H new ATOM 0 HA GLU A 44 14.512 -1.910 4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 44 16.100 -2.576 6.025 1.00 0.00 H new ATOM 0 HB3 GLU A 44 16.256 -0.916 6.563 1.00 0.00 H new ATOM 0 HG2 GLU A 44 14.827 -2.048 8.102 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.840 -0.924 7.189 1.00 0.00 H new ATOM 626 N PHE A 45 13.000 0.036 4.693 1.00 0.00 N ATOM 627 CA PHE A 45 12.132 1.200 4.737 1.00 0.00 C ATOM 628 C PHE A 45 11.679 1.456 6.168 1.00 0.00 C ATOM 629 O PHE A 45 10.948 0.654 6.753 1.00 0.00 O ATOM 630 CB PHE A 45 10.930 1.002 3.806 1.00 0.00 C ATOM 631 CG PHE A 45 9.899 2.096 3.897 1.00 0.00 C ATOM 632 CD1 PHE A 45 10.141 3.355 3.385 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.676 1.854 4.503 1.00 0.00 C ATOM 634 CE1 PHE A 45 9.200 4.350 3.465 1.00 0.00 C ATOM 635 CE2 PHE A 45 7.723 2.852 4.589 1.00 0.00 C ATOM 636 CZ PHE A 45 7.984 4.103 4.067 1.00 0.00 C ATOM 0 H PHE A 45 12.516 -0.846 4.524 1.00 0.00 H new ATOM 0 HA PHE A 45 12.686 2.073 4.391 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.286 0.937 2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.455 0.049 4.040 1.00 0.00 H new ATOM 0 HD1 PHE A 45 11.090 3.561 2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.466 0.877 4.912 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.411 5.327 3.056 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.774 2.653 5.065 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.240 4.884 4.130 1.00 0.00 H new ATOM 646 N ARG A 46 12.115 2.574 6.716 1.00 0.00 N ATOM 647 CA ARG A 46 11.808 2.908 8.099 1.00 0.00 C ATOM 648 C ARG A 46 10.446 3.562 8.249 1.00 0.00 C ATOM 649 O ARG A 46 9.591 3.089 8.998 1.00 0.00 O ATOM 650 CB ARG A 46 12.882 3.848 8.649 1.00 0.00 C ATOM 651 CG ARG A 46 14.289 3.291 8.559 1.00 0.00 C ATOM 652 CD ARG A 46 14.458 2.019 9.384 1.00 0.00 C ATOM 653 NE ARG A 46 14.131 2.230 10.794 1.00 0.00 N ATOM 654 CZ ARG A 46 14.427 1.379 11.774 1.00 0.00 C ATOM 655 NH1 ARG A 46 15.081 0.255 11.527 1.00 0.00 N ATOM 656 NH2 ARG A 46 14.067 1.653 13.026 1.00 0.00 N ATOM 0 H ARG A 46 12.682 3.267 6.228 1.00 0.00 H new ATOM 0 HA ARG A 46 11.790 1.975 8.662 1.00 0.00 H new ATOM 0 HB2 ARG A 46 12.839 4.791 8.104 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.656 4.072 9.692 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.529 3.081 7.517 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.999 4.043 8.904 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.818 1.236 8.977 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.486 1.667 9.300 1.00 0.00 H new ATOM 0 HE ARG A 46 13.642 3.089 11.044 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.366 0.030 10.574 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.300 -0.386 12.290 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.564 2.515 13.235 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.294 1.000 13.776 1.00 0.00 H new ATOM 670 N GLN A 47 10.250 4.660 7.530 1.00 0.00 N ATOM 671 CA GLN A 47 9.060 5.494 7.679 1.00 0.00 C ATOM 672 C GLN A 47 9.089 6.662 6.697 1.00 0.00 C ATOM 673 O GLN A 47 10.077 6.886 5.997 1.00 0.00 O ATOM 674 CB GLN A 47 8.897 5.984 9.120 1.00 0.00 C ATOM 675 CG GLN A 47 10.168 6.543 9.774 1.00 0.00 C ATOM 676 CD GLN A 47 10.570 7.907 9.293 1.00 0.00 C ATOM 677 OE1 GLN A 47 9.731 8.699 8.895 1.00 0.00 O ATOM 678 NE2 GLN A 47 11.845 8.189 9.362 1.00 0.00 N ATOM 0 H GLN A 47 10.908 4.998 6.828 1.00 0.00 H new ATOM 0 HA GLN A 47 8.191 4.879 7.445 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.129 6.758 9.138 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.530 5.157 9.728 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.019 6.582 10.853 1.00 0.00 H new ATOM 0 HG3 GLN A 47 10.990 5.851 9.591 1.00 0.00 H new ATOM 0 HE21 GLN A 47 12.504 7.489 9.703 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.180 9.109 9.075 1.00 0.00 H new ATOM 687 N SER A 48 7.985 7.388 6.646 1.00 0.00 N ATOM 688 CA SER A 48 7.872 8.532 5.775 1.00 0.00 C ATOM 689 C SER A 48 7.455 9.750 6.613 1.00 0.00 C ATOM 690 O SER A 48 6.729 9.581 7.614 1.00 0.00 O ATOM 691 CB SER A 48 6.848 8.267 4.685 1.00 0.00 C ATOM 692 OG SER A 48 7.083 7.001 4.096 1.00 0.00 O ATOM 0 H SER A 48 7.152 7.199 7.204 1.00 0.00 H new ATOM 0 HA SER A 48 8.832 8.725 5.297 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.842 8.301 5.104 1.00 0.00 H new ATOM 0 HB3 SER A 48 6.904 9.047 3.925 1.00 0.00 H new ATOM 0 HG SER A 48 7.253 7.113 3.137 1.00 0.00 H new ATOM 698 N ASN A 49 7.892 10.932 6.219 1.00 0.00 N ATOM 699 CA ASN A 49 7.606 12.137 6.980 1.00 0.00 C ATOM 700 C ASN A 49 8.044 13.378 6.226 1.00 0.00 C ATOM 701 O ASN A 49 8.572 13.266 5.109 1.00 0.00 O ATOM 702 CB ASN A 49 8.273 12.104 8.365 1.00 0.00 C ATOM 703 CG ASN A 49 9.791 12.205 8.312 1.00 0.00 C ATOM 704 OD1 ASN A 49 10.409 11.631 7.287 1.00 0.00 O flip ATOM 705 ND2 ASN A 49 10.419 12.781 9.202 1.00 0.00 N flip ATOM 0 H ASN A 49 8.446 11.085 5.377 1.00 0.00 H new ATOM 0 HA ASN A 49 6.526 12.175 7.121 1.00 0.00 H new ATOM 0 HB2 ASN A 49 7.883 12.925 8.967 1.00 0.00 H new ATOM 0 HB3 ASN A 49 7.996 11.179 8.871 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.921 13.214 9.979 1.00 0.00 H new ATOM 0 HD22 ASN A 49 11.437 12.825 9.161 1.00 0.00 H new ATOM 712 N ASN A 50 7.808 14.549 6.827 1.00 0.00 N ATOM 713 CA ASN A 50 8.214 15.839 6.271 1.00 0.00 C ATOM 714 C ASN A 50 7.331 16.261 5.107 1.00 0.00 C ATOM 715 O ASN A 50 7.298 17.433 4.736 1.00 0.00 O ATOM 716 CB ASN A 50 9.685 15.855 5.846 1.00 0.00 C ATOM 717 CG ASN A 50 10.652 15.630 7.008 1.00 0.00 C ATOM 718 OD1 ASN A 50 10.287 16.072 8.200 1.00 0.00 O flip ATOM 719 ND2 ASN A 50 11.727 15.049 6.835 1.00 0.00 N flip ATOM 0 H ASN A 50 7.325 14.626 7.722 1.00 0.00 H new ATOM 0 HA ASN A 50 8.089 16.562 7.077 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.847 15.084 5.093 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.910 16.812 5.375 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.984 14.718 5.905 1.00 0.00 H new ATOM 0 HD22 ASN A 50 12.358 14.900 7.622 1.00 0.00 H new ATOM 726 N GLY A 51 6.619 15.320 4.503 1.00 0.00 N ATOM 727 CA GLY A 51 5.621 15.665 3.504 1.00 0.00 C ATOM 728 C GLY A 51 6.113 15.459 2.086 1.00 0.00 C ATOM 729 O GLY A 51 5.552 14.640 1.350 1.00 0.00 O ATOM 0 H GLY A 51 6.713 14.321 4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.728 15.061 3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 51 5.328 16.707 3.634 1.00 0.00 H new ATOM 733 N VAL A 52 7.143 16.202 1.695 1.00 0.00 N ATOM 734 CA VAL A 52 7.650 16.172 0.327 1.00 0.00 C ATOM 735 C VAL A 52 8.251 14.812 -0.053 1.00 0.00 C ATOM 736 O VAL A 52 8.512 13.986 0.808 1.00 0.00 O ATOM 737 CB VAL A 52 8.683 17.314 0.095 1.00 0.00 C ATOM 738 CG1 VAL A 52 7.964 18.649 -0.016 1.00 0.00 C ATOM 739 CG2 VAL A 52 9.715 17.336 1.231 1.00 0.00 C ATOM 0 H VAL A 52 7.647 16.838 2.313 1.00 0.00 H new ATOM 0 HA VAL A 52 6.793 16.332 -0.328 1.00 0.00 H new ATOM 0 HB VAL A 52 9.214 17.132 -0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 52 8.693 19.443 -0.178 1.00 0.00 H new ATOM 0 HG12 VAL A 52 7.268 18.619 -0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.414 18.844 0.905 1.00 0.00 H new ATOM 0 HG21 VAL A 52 10.431 18.139 1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 52 9.207 17.503 2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 52 10.241 16.382 1.264 1.00 0.00 H new ATOM 749 N PRO A 53 8.475 14.601 -1.375 1.00 0.00 N ATOM 750 CA PRO A 53 8.952 13.325 -1.949 1.00 0.00 C ATOM 751 C PRO A 53 10.039 12.544 -1.175 1.00 0.00 C ATOM 752 O PRO A 53 9.966 11.330 -1.147 1.00 0.00 O ATOM 753 CB PRO A 53 9.474 13.732 -3.334 1.00 0.00 C ATOM 754 CG PRO A 53 9.292 15.208 -3.441 1.00 0.00 C ATOM 755 CD PRO A 53 8.242 15.569 -2.440 1.00 0.00 C ATOM 0 HA PRO A 53 8.128 12.612 -1.934 1.00 0.00 H new ATOM 0 HB2 PRO A 53 10.524 13.462 -3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.925 13.216 -4.122 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.225 15.732 -3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.985 15.491 -4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.353 16.594 -2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.238 15.481 -2.855 1.00 0.00 H new ATOM 763 N PRO A 54 11.074 13.198 -0.591 1.00 0.00 N ATOM 764 CA PRO A 54 12.103 12.480 0.182 1.00 0.00 C ATOM 765 C PRO A 54 11.548 11.430 1.150 1.00 0.00 C ATOM 766 O PRO A 54 10.508 11.617 1.775 1.00 0.00 O ATOM 767 CB PRO A 54 12.841 13.607 0.939 1.00 0.00 C ATOM 768 CG PRO A 54 12.065 14.843 0.663 1.00 0.00 C ATOM 769 CD PRO A 54 11.402 14.628 -0.654 1.00 0.00 C ATOM 0 HA PRO A 54 12.745 11.895 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.882 13.400 2.008 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.870 13.704 0.593 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.328 15.024 1.446 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.718 15.715 0.633 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.513 15.247 -0.771 1.00 0.00 H new ATOM 0 HD3 PRO A 54 12.064 14.860 -1.488 1.00 0.00 H new ATOM 777 N VAL A 55 12.285 10.329 1.239 1.00 0.00 N ATOM 778 CA VAL A 55 11.866 9.174 2.019 1.00 0.00 C ATOM 779 C VAL A 55 13.050 8.704 2.878 1.00 0.00 C ATOM 780 O VAL A 55 14.192 8.728 2.424 1.00 0.00 O ATOM 781 CB VAL A 55 11.345 8.008 1.152 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.409 7.454 0.222 1.00 0.00 C ATOM 783 CG2 VAL A 55 10.750 6.906 2.027 1.00 0.00 C ATOM 0 H VAL A 55 13.186 10.213 0.774 1.00 0.00 H new ATOM 0 HA VAL A 55 11.029 9.485 2.644 1.00 0.00 H new ATOM 0 HB VAL A 55 10.555 8.411 0.517 1.00 0.00 H new ATOM 0 HG11 VAL A 55 11.990 6.636 -0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.753 8.242 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.250 7.085 0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.389 6.095 1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 55 11.515 6.526 2.704 1.00 0.00 H new ATOM 0 HG23 VAL A 55 9.921 7.310 2.607 1.00 0.00 H new ATOM 793 N GLN A 56 12.769 8.293 4.102 1.00 0.00 N ATOM 794 CA GLN A 56 13.837 7.894 5.006 1.00 0.00 C ATOM 795 C GLN A 56 14.087 6.399 4.904 1.00 0.00 C ATOM 796 O GLN A 56 13.271 5.589 5.365 1.00 0.00 O ATOM 797 CB GLN A 56 13.532 8.302 6.454 1.00 0.00 C ATOM 798 CG GLN A 56 14.604 7.872 7.462 1.00 0.00 C ATOM 799 CD GLN A 56 15.965 8.516 7.224 1.00 0.00 C ATOM 800 OE1 GLN A 56 16.353 8.794 6.086 1.00 0.00 O ATOM 801 NE2 GLN A 56 16.702 8.756 8.288 1.00 0.00 N ATOM 0 H GLN A 56 11.828 8.227 4.490 1.00 0.00 H new ATOM 0 HA GLN A 56 14.744 8.418 4.705 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.419 9.385 6.499 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.576 7.869 6.749 1.00 0.00 H new ATOM 0 HG2 GLN A 56 14.265 8.122 8.467 1.00 0.00 H new ATOM 0 HG3 GLN A 56 14.713 6.788 7.422 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.353 8.514 9.215 1.00 0.00 H new ATOM 0 HE22 GLN A 56 17.622 9.184 8.185 1.00 0.00 H new ATOM 810 N VAL A 57 15.213 6.029 4.301 1.00 0.00 N ATOM 811 CA VAL A 57 15.529 4.640 4.042 1.00 0.00 C ATOM 812 C VAL A 57 16.874 4.285 4.638 1.00 0.00 C ATOM 813 O VAL A 57 17.837 5.065 4.571 1.00 0.00 O ATOM 814 CB VAL A 57 15.528 4.332 2.531 1.00 0.00 C ATOM 815 CG1 VAL A 57 15.897 2.876 2.266 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.172 4.674 1.925 1.00 0.00 C ATOM 0 H VAL A 57 15.925 6.685 3.982 1.00 0.00 H new ATOM 0 HA VAL A 57 14.755 4.033 4.512 1.00 0.00 H new ATOM 0 HB VAL A 57 16.286 4.953 2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.888 2.688 1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.893 2.675 2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.174 2.223 2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.184 4.452 0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.397 4.081 2.410 1.00 0.00 H new ATOM 0 HG23 VAL A 57 13.964 5.734 2.073 1.00 0.00 H new ATOM 826 N PHE A 58 16.954 3.130 5.278 1.00 0.00 N ATOM 827 CA PHE A 58 18.204 2.647 5.806 1.00 0.00 C ATOM 828 C PHE A 58 18.899 1.735 4.796 1.00 0.00 C ATOM 829 O PHE A 58 18.361 0.702 4.419 1.00 0.00 O ATOM 830 CB PHE A 58 17.973 1.889 7.122 1.00 0.00 C ATOM 831 CG PHE A 58 19.206 1.207 7.634 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.196 1.913 8.277 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.365 -0.164 7.459 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.337 1.277 8.742 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.495 -0.805 7.928 1.00 0.00 C ATOM 836 CZ PHE A 58 21.478 -0.090 8.563 1.00 0.00 C ATOM 0 H PHE A 58 16.159 2.512 5.441 1.00 0.00 H new ATOM 0 HA PHE A 58 18.845 3.507 6.001 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.611 2.587 7.877 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.190 1.146 6.973 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.083 2.977 8.422 1.00 0.00 H new ATOM 0 HD2 PHE A 58 18.599 -0.732 6.952 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.110 1.843 9.240 1.00 0.00 H new ATOM 0 HE2 PHE A 58 20.605 -1.871 7.794 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.363 -0.593 8.924 1.00 0.00 H new ATOM 846 N TRP A 59 20.079 2.122 4.366 1.00 0.00 N ATOM 847 CA TRP A 59 20.802 1.350 3.377 1.00 0.00 C ATOM 848 C TRP A 59 21.791 0.422 4.069 1.00 0.00 C ATOM 849 O TRP A 59 22.752 0.867 4.686 1.00 0.00 O ATOM 850 CB TRP A 59 21.486 2.271 2.389 1.00 0.00 C ATOM 851 CG TRP A 59 20.496 3.106 1.629 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.160 4.399 1.858 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.702 2.675 0.529 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.195 4.799 0.963 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.905 3.760 0.129 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.596 1.475 -0.174 1.00 0.00 C ATOM 857 CZ2 TRP A 59 18.002 3.682 -0.923 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.705 1.399 -1.226 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.906 2.491 -1.585 1.00 0.00 C ATOM 0 H TRP A 59 20.559 2.964 4.684 1.00 0.00 H new ATOM 0 HA TRP A 59 20.103 0.732 2.814 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.180 2.923 2.920 1.00 0.00 H new ATOM 0 HB3 TRP A 59 22.076 1.680 1.689 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.587 5.023 2.629 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.766 5.724 0.929 1.00 0.00 H new ATOM 0 HE3 TRP A 59 20.199 0.622 0.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.398 4.531 -1.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.623 0.478 -1.784 1.00 0.00 H new ATOM 0 HH2 TRP A 59 17.203 2.390 -2.398 1.00 0.00 H new ATOM 870 N GLU A 60 21.561 -0.884 3.949 1.00 0.00 N ATOM 871 CA GLU A 60 22.307 -1.879 4.716 1.00 0.00 C ATOM 872 C GLU A 60 23.739 -2.016 4.190 1.00 0.00 C ATOM 873 O GLU A 60 24.659 -2.322 4.949 1.00 0.00 O ATOM 874 CB GLU A 60 21.583 -3.230 4.692 1.00 0.00 C ATOM 875 CG GLU A 60 21.182 -3.683 3.297 1.00 0.00 C ATOM 876 CD GLU A 60 20.437 -5.007 3.301 1.00 0.00 C ATOM 877 OE1 GLU A 60 19.203 -5.014 3.499 1.00 0.00 O ATOM 878 OE2 GLU A 60 21.088 -6.044 3.086 1.00 0.00 O ATOM 0 H GLU A 60 20.859 -1.280 3.323 1.00 0.00 H new ATOM 0 HA GLU A 60 22.363 -1.540 5.750 1.00 0.00 H new ATOM 0 HB2 GLU A 60 22.229 -3.986 5.139 1.00 0.00 H new ATOM 0 HB3 GLU A 60 20.690 -3.165 5.314 1.00 0.00 H new ATOM 0 HG2 GLU A 60 20.554 -2.919 2.838 1.00 0.00 H new ATOM 0 HG3 GLU A 60 22.075 -3.775 2.679 1.00 0.00 H new ATOM 885 N SER A 61 23.894 -1.770 2.900 1.00 0.00 N ATOM 886 CA SER A 61 25.189 -1.857 2.239 1.00 0.00 C ATOM 887 C SER A 61 26.195 -0.847 2.822 1.00 0.00 C ATOM 888 O SER A 61 27.391 -1.128 2.916 1.00 0.00 O ATOM 889 CB SER A 61 25.018 -1.651 0.732 1.00 0.00 C ATOM 890 OG SER A 61 24.175 -0.548 0.468 1.00 0.00 O ATOM 0 H SER A 61 23.128 -1.505 2.281 1.00 0.00 H new ATOM 0 HA SER A 61 25.596 -2.852 2.417 1.00 0.00 H new ATOM 0 HB2 SER A 61 25.992 -1.489 0.270 1.00 0.00 H new ATOM 0 HB3 SER A 61 24.598 -2.551 0.283 1.00 0.00 H new ATOM 0 HG SER A 61 24.500 -0.069 -0.323 1.00 0.00 H new ATOM 896 N THR A 62 25.700 0.322 3.202 1.00 0.00 N ATOM 897 CA THR A 62 26.548 1.330 3.798 1.00 0.00 C ATOM 898 C THR A 62 26.340 1.420 5.316 1.00 0.00 C ATOM 899 O THR A 62 27.239 1.821 6.055 1.00 0.00 O ATOM 900 CB THR A 62 26.276 2.693 3.154 1.00 0.00 C ATOM 901 OG1 THR A 62 24.865 2.910 3.081 1.00 0.00 O ATOM 902 CG2 THR A 62 26.893 2.770 1.758 1.00 0.00 C ATOM 0 H THR A 62 24.720 0.590 3.107 1.00 0.00 H new ATOM 0 HA THR A 62 27.583 1.041 3.618 1.00 0.00 H new ATOM 0 HB THR A 62 26.734 3.469 3.768 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.689 3.782 2.671 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.686 3.747 1.322 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.971 2.625 1.828 1.00 0.00 H new ATOM 0 HG23 THR A 62 26.463 1.993 1.127 1.00 0.00 H new ATOM 910 N GLY A 63 25.157 1.026 5.757 1.00 0.00 N ATOM 911 CA GLY A 63 24.820 1.083 7.166 1.00 0.00 C ATOM 912 C GLY A 63 24.319 2.460 7.573 1.00 0.00 C ATOM 913 O GLY A 63 24.287 2.795 8.761 1.00 0.00 O ATOM 0 H GLY A 63 24.415 0.663 5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.055 0.338 7.387 1.00 0.00 H new ATOM 0 HA3 GLY A 63 25.697 0.825 7.760 1.00 0.00 H new ATOM 917 N ARG A 64 23.944 3.240 6.586 1.00 0.00 N ATOM 918 CA ARG A 64 23.515 4.614 6.813 1.00 0.00 C ATOM 919 C ARG A 64 22.062 4.804 6.393 1.00 0.00 C ATOM 920 O ARG A 64 21.602 4.206 5.430 1.00 0.00 O ATOM 921 CB ARG A 64 24.375 5.578 5.990 1.00 0.00 C ATOM 922 CG ARG A 64 25.819 5.701 6.464 1.00 0.00 C ATOM 923 CD ARG A 64 26.664 6.517 5.506 1.00 0.00 C ATOM 924 NE ARG A 64 25.999 7.788 5.157 1.00 0.00 N ATOM 925 CZ ARG A 64 26.414 8.583 4.180 1.00 0.00 C ATOM 926 NH1 ARG A 64 27.494 8.297 3.481 1.00 0.00 N ATOM 927 NH2 ARG A 64 25.728 9.691 3.887 1.00 0.00 N ATOM 0 H ARG A 64 23.925 2.950 5.608 1.00 0.00 H new ATOM 0 HA ARG A 64 23.622 4.822 7.878 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.374 5.249 4.951 1.00 0.00 H new ATOM 0 HB3 ARG A 64 23.914 6.565 6.012 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.839 6.165 7.450 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.251 4.706 6.571 1.00 0.00 H new ATOM 0 HD2 ARG A 64 27.634 6.723 5.958 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.851 5.940 4.600 1.00 0.00 H new ATOM 0 HE ARG A 64 25.179 8.069 5.694 1.00 0.00 H new ATOM 0 HH11 ARG A 64 28.026 7.452 3.688 1.00 0.00 H new ATOM 0 HH12 ARG A 64 27.798 8.921 2.733 1.00 0.00 H new ATOM 0 HH21 ARG A 64 24.887 9.924 4.414 1.00 0.00 H new ATOM 0 HH22 ARG A 64 26.046 10.304 3.136 1.00 0.00 H new ATOM 941 N THR A 65 21.355 5.616 7.161 1.00 0.00 N ATOM 942 CA THR A 65 20.042 6.070 6.768 1.00 0.00 C ATOM 943 C THR A 65 20.190 7.286 5.839 1.00 0.00 C ATOM 944 O THR A 65 21.087 8.105 6.026 1.00 0.00 O ATOM 945 CB THR A 65 19.202 6.437 7.996 1.00 0.00 C ATOM 946 OG1 THR A 65 19.964 7.248 8.908 1.00 0.00 O ATOM 947 CG2 THR A 65 18.709 5.201 8.723 1.00 0.00 C ATOM 0 H THR A 65 21.674 5.972 8.062 1.00 0.00 H new ATOM 0 HA THR A 65 19.528 5.266 6.241 1.00 0.00 H new ATOM 0 HB THR A 65 18.340 7.000 7.639 1.00 0.00 H new ATOM 0 HG1 THR A 65 19.411 7.474 9.685 1.00 0.00 H new ATOM 0 HG21 THR A 65 18.117 5.500 9.588 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.093 4.605 8.050 1.00 0.00 H new ATOM 0 HG23 THR A 65 19.562 4.609 9.054 1.00 0.00 H new ATOM 955 N TYR A 66 19.329 7.387 4.845 1.00 0.00 N ATOM 956 CA TYR A 66 19.413 8.468 3.882 1.00 0.00 C ATOM 957 C TYR A 66 18.047 8.762 3.264 1.00 0.00 C ATOM 958 O TYR A 66 17.241 7.857 3.080 1.00 0.00 O ATOM 959 CB TYR A 66 20.421 8.107 2.794 1.00 0.00 C ATOM 960 CG TYR A 66 20.901 9.292 1.981 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.819 10.194 2.510 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.424 9.521 0.690 1.00 0.00 C ATOM 963 CE1 TYR A 66 22.249 11.291 1.778 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.845 10.609 -0.044 1.00 0.00 C ATOM 965 CZ TYR A 66 21.760 11.491 0.510 1.00 0.00 C ATOM 966 OH TYR A 66 22.185 12.576 -0.216 1.00 0.00 O ATOM 0 H TYR A 66 18.563 6.733 4.683 1.00 0.00 H new ATOM 0 HA TYR A 66 19.746 9.368 4.399 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.282 7.624 3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 66 19.969 7.377 2.122 1.00 0.00 H new ATOM 0 HD1 TYR A 66 22.203 10.037 3.507 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.712 8.833 0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 66 22.963 11.982 2.202 1.00 0.00 H new ATOM 0 HE2 TYR A 66 20.466 10.773 -1.042 1.00 0.00 H new ATOM 0 HH TYR A 66 23.100 12.808 0.048 1.00 0.00 H new ATOM 976 N TRP A 67 17.808 10.012 2.930 1.00 0.00 N ATOM 977 CA TRP A 67 16.546 10.404 2.324 1.00 0.00 C ATOM 978 C TRP A 67 16.645 10.332 0.808 1.00 0.00 C ATOM 979 O TRP A 67 17.398 11.081 0.195 1.00 0.00 O ATOM 980 CB TRP A 67 16.153 11.824 2.741 1.00 0.00 C ATOM 981 CG TRP A 67 15.983 11.994 4.222 1.00 0.00 C ATOM 982 CD1 TRP A 67 14.828 11.836 4.936 1.00 0.00 C ATOM 983 CD2 TRP A 67 16.992 12.340 5.175 1.00 0.00 C ATOM 984 NE1 TRP A 67 15.048 12.081 6.268 1.00 0.00 N ATOM 985 CE2 TRP A 67 16.375 12.384 6.444 1.00 0.00 C ATOM 986 CE3 TRP A 67 18.361 12.619 5.088 1.00 0.00 C ATOM 987 CZ2 TRP A 67 17.077 12.700 7.603 1.00 0.00 C ATOM 988 CZ3 TRP A 67 19.048 12.932 6.243 1.00 0.00 C ATOM 989 CH2 TRP A 67 18.413 12.971 7.483 1.00 0.00 C ATOM 0 H TRP A 67 18.469 10.777 3.066 1.00 0.00 H new ATOM 0 HA TRP A 67 15.779 9.712 2.673 1.00 0.00 H new ATOM 0 HB2 TRP A 67 16.915 12.520 2.390 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.221 12.094 2.244 1.00 0.00 H new ATOM 0 HD1 TRP A 67 13.875 11.557 4.511 1.00 0.00 H new ATOM 0 HE1 TRP A 67 14.343 12.044 7.004 1.00 0.00 H new ATOM 0 HE3 TRP A 67 18.869 12.590 4.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 16.585 12.730 8.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 20.104 13.152 6.185 1.00 0.00 H new ATOM 0 HH2 TRP A 67 18.985 13.219 8.365 1.00 0.00 H new ATOM 1000 N VAL A 68 15.880 9.439 0.213 1.00 0.00 N ATOM 1001 CA VAL A 68 15.913 9.226 -1.241 1.00 0.00 C ATOM 1002 C VAL A 68 14.532 9.588 -1.805 1.00 0.00 C ATOM 1003 O VAL A 68 13.651 9.994 -1.054 1.00 0.00 O ATOM 1004 CB VAL A 68 16.251 7.753 -1.568 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.874 7.624 -2.955 1.00 0.00 C ATOM 1006 CG2 VAL A 68 17.192 7.161 -0.534 1.00 0.00 C ATOM 0 H VAL A 68 15.220 8.840 0.708 1.00 0.00 H new ATOM 0 HA VAL A 68 16.684 9.852 -1.690 1.00 0.00 H new ATOM 0 HB VAL A 68 15.313 7.199 -1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 68 17.101 6.577 -3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.174 7.994 -3.704 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.793 8.209 -2.997 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.411 6.125 -0.792 1.00 0.00 H new ATOM 0 HG22 VAL A 68 18.119 7.734 -0.516 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.723 7.199 0.449 1.00 0.00 H new ATOM 1016 N HIS A 69 14.353 9.456 -3.103 1.00 0.00 N ATOM 1017 CA HIS A 69 13.030 9.698 -3.702 1.00 0.00 C ATOM 1018 C HIS A 69 12.384 8.405 -4.176 1.00 0.00 C ATOM 1019 O HIS A 69 13.041 7.546 -4.746 1.00 0.00 O ATOM 1020 CB HIS A 69 13.135 10.684 -4.864 1.00 0.00 C ATOM 1021 CG HIS A 69 13.423 12.083 -4.430 1.00 0.00 C ATOM 1022 ND1 HIS A 69 12.652 13.150 -4.833 1.00 0.00 N ATOM 1023 CD2 HIS A 69 14.384 12.588 -3.637 1.00 0.00 C ATOM 1024 CE1 HIS A 69 13.146 14.269 -4.294 1.00 0.00 C ATOM 1025 NE2 HIS A 69 14.201 13.934 -3.563 1.00 0.00 N ATOM 0 H HIS A 69 15.083 9.188 -3.764 1.00 0.00 H new ATOM 0 HA HIS A 69 12.397 10.128 -2.926 1.00 0.00 H new ATOM 0 HB2 HIS A 69 13.921 10.353 -5.542 1.00 0.00 H new ATOM 0 HB3 HIS A 69 12.202 10.671 -5.427 1.00 0.00 H new ATOM 0 HD2 HIS A 69 15.163 12.025 -3.146 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.756 15.267 -4.429 1.00 0.00 H new ATOM 0 HE2 HIS A 69 14.782 14.582 -3.031 1.00 0.00 H new ATOM 1034 N TRP A 70 11.073 8.273 -3.925 1.00 0.00 N ATOM 1035 CA TRP A 70 10.305 7.063 -4.258 1.00 0.00 C ATOM 1036 C TRP A 70 10.488 6.624 -5.699 1.00 0.00 C ATOM 1037 O TRP A 70 10.597 5.420 -5.978 1.00 0.00 O ATOM 1038 CB TRP A 70 8.806 7.297 -4.035 1.00 0.00 C ATOM 1039 CG TRP A 70 8.452 7.788 -2.662 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.351 9.085 -2.269 1.00 0.00 C ATOM 1041 CD2 TRP A 70 8.143 6.991 -1.525 1.00 0.00 C ATOM 1042 NE1 TRP A 70 7.982 9.136 -0.930 1.00 0.00 N ATOM 1043 CE2 TRP A 70 7.846 7.863 -0.467 1.00 0.00 C ATOM 1044 CE3 TRP A 70 8.076 5.610 -1.288 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.499 7.416 0.803 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.726 5.167 -0.039 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.445 6.066 1.000 1.00 0.00 C ATOM 0 H TRP A 70 10.514 9.004 -3.484 1.00 0.00 H new ATOM 0 HA TRP A 70 10.686 6.282 -3.600 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.451 8.020 -4.769 1.00 0.00 H new ATOM 0 HB3 TRP A 70 8.273 6.365 -4.223 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.530 9.943 -2.900 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.837 9.986 -0.385 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.297 4.907 -2.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.281 8.109 1.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.665 4.105 0.149 1.00 0.00 H new ATOM 0 HH2 TRP A 70 7.181 5.683 1.975 1.00 0.00 H new ATOM 1058 N HIS A 71 10.553 7.580 -6.622 1.00 0.00 N ATOM 1059 CA HIS A 71 10.473 7.274 -8.052 1.00 0.00 C ATOM 1060 C HIS A 71 11.709 6.540 -8.578 1.00 0.00 C ATOM 1061 O HIS A 71 11.742 6.125 -9.733 1.00 0.00 O ATOM 1062 CB HIS A 71 10.245 8.573 -8.871 1.00 0.00 C ATOM 1063 CG HIS A 71 11.481 9.410 -9.011 1.00 0.00 C ATOM 1064 ND1 HIS A 71 12.268 9.995 -8.089 1.00 0.00 N flip ATOM 1065 CD2 HIS A 71 12.039 9.722 -10.234 1.00 0.00 C flip ATOM 1066 CE1 HIS A 71 13.271 10.645 -8.758 1.00 0.00 C flip ATOM 1067 NE2 HIS A 71 13.105 10.465 -10.051 1.00 0.00 N flip ATOM 0 H HIS A 71 10.661 8.572 -6.408 1.00 0.00 H new ATOM 0 HA HIS A 71 9.624 6.602 -8.177 1.00 0.00 H new ATOM 0 HB2 HIS A 71 9.879 8.309 -9.863 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.466 9.165 -8.391 1.00 0.00 H new ATOM 0 HD2 HIS A 71 11.657 9.404 -11.193 1.00 0.00 H new ATOM 0 HE1 HIS A 71 14.068 11.212 -8.300 1.00 0.00 H new ATOM 0 HE2 HIS A 71 13.704 10.840 -10.787 1.00 0.00 H new ATOM 1076 N MET A 72 12.715 6.364 -7.734 1.00 0.00 N ATOM 1077 CA MET A 72 13.959 5.726 -8.173 1.00 0.00 C ATOM 1078 C MET A 72 14.242 4.463 -7.360 1.00 0.00 C ATOM 1079 O MET A 72 15.337 3.887 -7.442 1.00 0.00 O ATOM 1080 CB MET A 72 15.109 6.720 -8.047 1.00 0.00 C ATOM 1081 CG MET A 72 15.334 7.180 -6.617 1.00 0.00 C ATOM 1082 SD MET A 72 15.844 8.913 -6.510 1.00 0.00 S ATOM 1083 CE MET A 72 17.313 8.910 -7.527 1.00 0.00 C ATOM 0 H MET A 72 12.702 6.647 -6.754 1.00 0.00 H new ATOM 0 HA MET A 72 13.856 5.428 -9.216 1.00 0.00 H new ATOM 0 HB2 MET A 72 16.023 6.261 -8.425 1.00 0.00 H new ATOM 0 HB3 MET A 72 14.904 7.587 -8.675 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.416 7.040 -6.046 1.00 0.00 H new ATOM 0 HG3 MET A 72 16.096 6.553 -6.154 1.00 0.00 H new ATOM 0 HE1 MET A 72 17.596 9.936 -7.760 1.00 0.00 H new ATOM 0 HE2 MET A 72 18.126 8.422 -6.990 1.00 0.00 H new ATOM 0 HE3 MET A 72 17.114 8.370 -8.452 1.00 0.00 H new ATOM 1093 N LEU A 73 13.247 4.017 -6.598 1.00 0.00 N ATOM 1094 CA LEU A 73 13.379 2.831 -5.770 1.00 0.00 C ATOM 1095 C LEU A 73 12.400 1.757 -6.228 1.00 0.00 C ATOM 1096 O LEU A 73 11.300 2.054 -6.683 1.00 0.00 O ATOM 1097 CB LEU A 73 13.099 3.142 -4.294 1.00 0.00 C ATOM 1098 CG LEU A 73 14.299 3.641 -3.479 1.00 0.00 C ATOM 1099 CD1 LEU A 73 14.769 4.989 -3.966 1.00 0.00 C ATOM 1100 CD2 LEU A 73 13.949 3.687 -2.000 1.00 0.00 C ATOM 0 H LEU A 73 12.334 4.467 -6.540 1.00 0.00 H new ATOM 0 HA LEU A 73 14.405 2.479 -5.872 1.00 0.00 H new ATOM 0 HB2 LEU A 73 12.311 3.894 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.711 2.241 -3.819 1.00 0.00 H new ATOM 0 HG LEU A 73 15.121 2.939 -3.618 1.00 0.00 H new ATOM 0 HD11 LEU A 73 15.620 5.315 -3.368 1.00 0.00 H new ATOM 0 HD12 LEU A 73 15.067 4.914 -5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.960 5.713 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.809 4.043 -1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 73 13.108 4.363 -1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.678 2.688 -1.659 1.00 0.00 H new ATOM 1112 N GLU A 74 12.819 0.505 -6.121 1.00 0.00 N ATOM 1113 CA GLU A 74 11.946 -0.623 -6.369 1.00 0.00 C ATOM 1114 C GLU A 74 11.505 -1.215 -5.033 1.00 0.00 C ATOM 1115 O GLU A 74 12.307 -1.328 -4.104 1.00 0.00 O ATOM 1116 CB GLU A 74 12.659 -1.682 -7.208 1.00 0.00 C ATOM 1117 CG GLU A 74 11.744 -2.806 -7.665 1.00 0.00 C ATOM 1118 CD GLU A 74 10.471 -2.310 -8.324 1.00 0.00 C ATOM 1119 OE1 GLU A 74 10.527 -1.968 -9.521 1.00 0.00 O ATOM 1120 OE2 GLU A 74 9.437 -2.239 -7.648 1.00 0.00 O ATOM 0 H GLU A 74 13.771 0.247 -5.861 1.00 0.00 H new ATOM 0 HA GLU A 74 11.072 -0.285 -6.926 1.00 0.00 H new ATOM 0 HB2 GLU A 74 13.101 -1.205 -8.083 1.00 0.00 H new ATOM 0 HB3 GLU A 74 13.479 -2.104 -6.627 1.00 0.00 H new ATOM 0 HG2 GLU A 74 12.284 -3.443 -8.366 1.00 0.00 H new ATOM 0 HG3 GLU A 74 11.484 -3.425 -6.807 1.00 0.00 H new ATOM 1127 N ILE A 75 10.247 -1.598 -4.941 1.00 0.00 N ATOM 1128 CA ILE A 75 9.708 -2.111 -3.693 1.00 0.00 C ATOM 1129 C ILE A 75 9.689 -3.642 -3.733 1.00 0.00 C ATOM 1130 O ILE A 75 9.243 -4.239 -4.715 1.00 0.00 O ATOM 1131 CB ILE A 75 8.304 -1.558 -3.405 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.330 -1.967 -4.506 1.00 0.00 C ATOM 1133 CG2 ILE A 75 8.326 -0.035 -3.297 1.00 0.00 C ATOM 1134 CD1 ILE A 75 5.928 -1.415 -4.348 1.00 0.00 C ATOM 0 H ILE A 75 9.579 -1.565 -5.711 1.00 0.00 H new ATOM 0 HA ILE A 75 10.354 -1.778 -2.881 1.00 0.00 H new ATOM 0 HB ILE A 75 7.975 -1.977 -2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.729 -1.639 -5.466 1.00 0.00 H new ATOM 0 HG13 ILE A 75 7.276 -3.055 -4.539 1.00 0.00 H new ATOM 0 HG21 ILE A 75 7.319 0.330 -3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 75 8.991 0.263 -2.486 1.00 0.00 H new ATOM 0 HG23 ILE A 75 8.683 0.391 -4.235 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.307 -1.758 -5.175 1.00 0.00 H new ATOM 0 HD12 ILE A 75 5.504 -1.764 -3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.964 -0.326 -4.348 1.00 0.00 H new ATOM 1146 N LEU A 76 10.215 -4.255 -2.686 1.00 0.00 N ATOM 1147 CA LEU A 76 10.267 -5.713 -2.602 1.00 0.00 C ATOM 1148 C LEU A 76 9.121 -6.263 -1.756 1.00 0.00 C ATOM 1149 O LEU A 76 8.915 -7.475 -1.705 1.00 0.00 O ATOM 1150 CB LEU A 76 11.613 -6.181 -2.049 1.00 0.00 C ATOM 1151 CG LEU A 76 12.779 -6.216 -3.056 1.00 0.00 C ATOM 1152 CD1 LEU A 76 12.387 -6.989 -4.292 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.225 -4.806 -3.406 1.00 0.00 C ATOM 0 H LEU A 76 10.613 -3.771 -1.881 1.00 0.00 H new ATOM 0 HA LEU A 76 10.156 -6.103 -3.614 1.00 0.00 H new ATOM 0 HB2 LEU A 76 11.892 -5.527 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.486 -7.181 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 76 13.623 -6.728 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 76 13.222 -7.004 -4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 76 12.128 -8.011 -4.015 1.00 0.00 H new ATOM 0 HD13 LEU A 76 11.527 -6.511 -4.762 1.00 0.00 H new ATOM 0 HD21 LEU A 76 14.049 -4.851 -4.118 1.00 0.00 H new ATOM 0 HD22 LEU A 76 12.392 -4.260 -3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 76 13.554 -4.294 -2.502 1.00 0.00 H new ATOM 1165 N GLY A 77 8.394 -5.369 -1.093 1.00 0.00 N ATOM 1166 CA GLY A 77 7.309 -5.789 -0.230 1.00 0.00 C ATOM 1167 C GLY A 77 7.802 -6.560 0.973 1.00 0.00 C ATOM 1168 O GLY A 77 8.920 -6.326 1.435 1.00 0.00 O ATOM 0 H GLY A 77 8.538 -4.360 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 77 6.753 -4.913 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 77 6.615 -6.409 -0.797 1.00 0.00 H new ATOM 1172 N PHE A 78 6.989 -7.462 1.490 1.00 0.00 N ATOM 1173 CA PHE A 78 7.416 -8.305 2.605 1.00 0.00 C ATOM 1174 C PHE A 78 6.656 -9.621 2.605 1.00 0.00 C ATOM 1175 O PHE A 78 7.252 -10.706 2.566 1.00 0.00 O ATOM 1176 CB PHE A 78 7.205 -7.583 3.942 1.00 0.00 C ATOM 1177 CG PHE A 78 7.754 -8.333 5.127 1.00 0.00 C ATOM 1178 CD1 PHE A 78 9.110 -8.290 5.417 1.00 0.00 C ATOM 1179 CD2 PHE A 78 6.908 -9.058 5.946 1.00 0.00 C ATOM 1180 CE1 PHE A 78 9.597 -8.981 6.513 1.00 0.00 C ATOM 1181 CE2 PHE A 78 7.409 -9.745 7.044 1.00 0.00 C ATOM 1182 CZ PHE A 78 8.750 -9.707 7.332 1.00 0.00 C ATOM 0 H PHE A 78 6.038 -7.633 1.164 1.00 0.00 H new ATOM 0 HA PHE A 78 8.479 -8.512 2.481 1.00 0.00 H new ATOM 0 HB2 PHE A 78 7.677 -6.602 3.894 1.00 0.00 H new ATOM 0 HB3 PHE A 78 6.138 -7.417 4.091 1.00 0.00 H new ATOM 0 HD1 PHE A 78 9.782 -7.721 4.791 1.00 0.00 H new ATOM 0 HD2 PHE A 78 5.850 -9.090 5.730 1.00 0.00 H new ATOM 0 HE1 PHE A 78 10.654 -8.953 6.732 1.00 0.00 H new ATOM 0 HE2 PHE A 78 6.740 -10.312 7.674 1.00 0.00 H new ATOM 0 HZ PHE A 78 9.140 -10.238 8.188 1.00 0.00 H new ATOM 1192 N GLU A 79 5.337 -9.515 2.631 1.00 0.00 N ATOM 1193 CA GLU A 79 4.454 -10.667 2.654 1.00 0.00 C ATOM 1194 C GLU A 79 4.267 -11.168 1.230 1.00 0.00 C ATOM 1195 O GLU A 79 3.927 -12.334 0.989 1.00 0.00 O ATOM 1196 CB GLU A 79 3.125 -10.260 3.271 1.00 0.00 C ATOM 1197 CG GLU A 79 2.180 -11.417 3.506 1.00 0.00 C ATOM 1198 CD GLU A 79 0.798 -10.931 3.888 1.00 0.00 C ATOM 1199 OE1 GLU A 79 0.544 -10.712 5.092 1.00 0.00 O ATOM 1200 OE2 GLU A 79 -0.023 -10.750 2.984 1.00 0.00 O ATOM 0 H GLU A 79 4.847 -8.620 2.637 1.00 0.00 H new ATOM 0 HA GLU A 79 4.881 -11.471 3.254 1.00 0.00 H new ATOM 0 HB2 GLU A 79 3.314 -9.759 4.221 1.00 0.00 H new ATOM 0 HB3 GLU A 79 2.640 -9.534 2.619 1.00 0.00 H new ATOM 0 HG2 GLU A 79 2.117 -12.026 2.605 1.00 0.00 H new ATOM 0 HG3 GLU A 79 2.574 -12.056 4.296 1.00 0.00 H new ATOM 1207 N GLU A 80 4.505 -10.288 0.286 1.00 0.00 N ATOM 1208 CA GLU A 80 4.332 -10.546 -1.127 1.00 0.00 C ATOM 1209 C GLU A 80 5.486 -11.402 -1.678 1.00 0.00 C ATOM 1210 O GLU A 80 5.263 -12.360 -2.389 1.00 0.00 O ATOM 1211 CB GLU A 80 4.282 -9.231 -1.931 1.00 0.00 C ATOM 1212 CG GLU A 80 3.181 -8.275 -1.507 1.00 0.00 C ATOM 1213 CD GLU A 80 3.278 -7.825 -0.053 1.00 0.00 C ATOM 1214 OE1 GLU A 80 4.413 -7.537 0.401 1.00 0.00 O ATOM 1215 OE2 GLU A 80 2.243 -7.791 0.636 1.00 0.00 O ATOM 0 H GLU A 80 4.835 -9.343 0.485 1.00 0.00 H new ATOM 0 HA GLU A 80 3.389 -11.081 -1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 80 5.242 -8.725 -1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 80 4.152 -9.470 -2.986 1.00 0.00 H new ATOM 0 HG2 GLU A 80 3.208 -7.396 -2.151 1.00 0.00 H new ATOM 0 HG3 GLU A 80 2.216 -8.756 -1.664 1.00 0.00 H new TER 1222 GLU A 80