USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 368 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 36 THR OG1 : rot 180:sc= -0.1 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= -0.0782 USER MOD Set 1.3: A 39 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 4 GLN : amide:sc= -0.582 K(o=-3.3,f=-5.5) USER MOD Set 2.2: A 56 MET CE :methyl -138:sc= -2.73! (180deg=-3.39!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-3.1!) USER MOD Single : A 18 MET CE :methyl 163:sc= -0.0318 (180deg=-0.532) USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00878 USER MOD Single : A 21 LYS NZ :NH3+ 147:sc= -0.326 (180deg=-2.87!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.797 USER MOD Single : A 27 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.1!) USER MOD Single : A 28 LYS NZ :NH3+ 151:sc= -6.72! (180deg=-8.44!) USER MOD Single : A 41 SER OG : rot 180:sc= -0.638 USER MOD Single : A 44 LYS NZ :NH3+ 141:sc= -1.62 (180deg=-3.91!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 150:sc= -0.064 USER MOD Single : A 53 GLN : amide:sc=-0.000853 X(o=-0.00085,f=0) USER MOD Single : A 54 THR OG1 : rot -59:sc= 0.931 USER MOD Single : A 57 THR OG1 : rot -140:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.281 13.141 3.342 1.00 0.00 N ATOM 2 CA MET A 1 3.360 13.104 2.322 1.00 0.00 C ATOM 3 C MET A 1 3.575 11.689 1.794 1.00 0.00 C ATOM 4 O MET A 1 3.341 11.412 0.618 1.00 0.00 O ATOM 5 CB MET A 1 4.649 13.630 2.960 1.00 0.00 C ATOM 6 CG MET A 1 5.330 14.720 2.148 1.00 0.00 C ATOM 7 SD MET A 1 5.609 16.224 3.100 1.00 0.00 S ATOM 8 CE MET A 1 6.996 15.728 4.117 1.00 0.00 C ATOM 0 H1 MET A 1 2.158 14.116 3.682 1.00 0.00 H new ATOM 0 H2 MET A 1 1.392 12.807 2.919 1.00 0.00 H new ATOM 0 H3 MET A 1 2.537 12.526 4.140 1.00 0.00 H new ATOM 0 HA MET A 1 3.074 13.729 1.476 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.421 14.017 3.953 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.343 12.800 3.093 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.285 14.348 1.776 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.718 14.954 1.277 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.287 16.555 4.764 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.711 14.872 4.728 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.836 15.454 3.478 1.00 0.00 H new ATOM 20 N THR A 2 4.019 10.796 2.673 1.00 0.00 N ATOM 21 CA THR A 2 4.262 9.409 2.298 1.00 0.00 C ATOM 22 C THR A 2 3.741 8.455 3.368 1.00 0.00 C ATOM 23 O THR A 2 4.507 7.951 4.191 1.00 0.00 O ATOM 24 CB THR A 2 5.758 9.173 2.073 1.00 0.00 C ATOM 25 OG1 THR A 2 6.002 7.828 1.703 1.00 0.00 O ATOM 26 CG2 THR A 2 6.602 9.478 3.291 1.00 0.00 C ATOM 0 H THR A 2 4.218 11.009 3.650 1.00 0.00 H new ATOM 0 HA THR A 2 3.726 9.212 1.370 1.00 0.00 H new ATOM 0 HB THR A 2 6.043 9.859 1.275 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.963 7.697 1.562 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.651 9.290 3.063 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.473 10.524 3.570 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.290 8.841 4.118 1.00 0.00 H new ATOM 31 N ARG A 3 2.433 8.215 3.353 1.00 0.00 N ATOM 32 CA ARG A 3 1.809 7.322 4.324 1.00 0.00 C ATOM 33 C ARG A 3 1.389 6.012 3.667 1.00 0.00 C ATOM 34 O ARG A 3 1.342 4.968 4.316 1.00 0.00 O ATOM 35 CB ARG A 3 0.595 8.000 4.961 1.00 0.00 C ATOM 36 CG ARG A 3 0.495 7.786 6.463 1.00 0.00 C ATOM 37 CD ARG A 3 1.688 8.382 7.192 1.00 0.00 C ATOM 38 NE ARG A 3 1.355 9.642 7.849 1.00 0.00 N ATOM 39 CZ ARG A 3 2.262 10.532 8.240 1.00 0.00 C ATOM 40 NH1 ARG A 3 3.552 10.299 8.038 1.00 0.00 N ATOM 41 NH2 ARG A 3 1.882 11.655 8.832 1.00 0.00 N ATOM 0 H ARG A 3 1.786 8.626 2.680 1.00 0.00 H new ATOM 0 HA ARG A 3 2.541 7.098 5.100 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.639 9.070 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.311 7.622 4.488 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.424 8.239 6.836 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.433 6.719 6.676 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.051 7.671 7.934 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.500 8.546 6.484 1.00 0.00 H new ATOM 0 HE ARG A 3 0.371 9.852 8.018 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.849 9.436 7.582 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.247 10.983 8.338 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.891 11.839 8.989 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.580 12.336 9.131 1.00 0.00 H new ATOM 55 N GLN A 4 1.084 6.074 2.374 1.00 0.00 N ATOM 56 CA GLN A 4 0.667 4.894 1.627 1.00 0.00 C ATOM 57 C GLN A 4 1.823 3.908 1.455 1.00 0.00 C ATOM 58 O GLN A 4 1.615 2.747 1.116 1.00 0.00 O ATOM 59 CB GLN A 4 0.098 5.298 0.262 1.00 0.00 C ATOM 60 CG GLN A 4 -1.420 5.240 0.209 1.00 0.00 C ATOM 61 CD GLN A 4 -2.070 6.552 0.598 1.00 0.00 C ATOM 62 OE1 GLN A 4 -2.566 7.289 -0.254 1.00 0.00 O ATOM 63 NE2 GLN A 4 -2.073 6.850 1.891 1.00 0.00 N ATOM 0 H GLN A 4 1.118 6.931 1.822 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.115 4.395 2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.426 6.310 0.023 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.508 4.641 -0.505 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.734 4.969 -0.799 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.773 4.453 0.876 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.650 6.210 2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.498 7.719 2.213 1.00 0.00 H new ATOM 70 N GLU A 5 3.042 4.363 1.699 1.00 0.00 N ATOM 71 CA GLU A 5 4.206 3.499 1.559 1.00 0.00 C ATOM 72 C GLU A 5 4.248 2.440 2.648 1.00 0.00 C ATOM 73 O GLU A 5 4.663 1.305 2.411 1.00 0.00 O ATOM 74 CB GLU A 5 5.483 4.325 1.611 1.00 0.00 C ATOM 75 CG GLU A 5 6.510 3.916 0.569 1.00 0.00 C ATOM 76 CD GLU A 5 7.936 4.093 1.054 1.00 0.00 C ATOM 77 OE1 GLU A 5 8.223 5.128 1.690 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.766 3.194 0.799 1.00 0.00 O ATOM 0 H GLU A 5 3.251 5.317 1.993 1.00 0.00 H new ATOM 0 HA GLU A 5 4.129 2.999 0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.233 5.376 1.470 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.926 4.233 2.603 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.350 2.873 0.296 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.361 4.508 -0.334 1.00 0.00 H new ATOM 85 N GLU A 6 3.851 2.827 3.850 1.00 0.00 N ATOM 86 CA GLU A 6 3.881 1.916 4.988 1.00 0.00 C ATOM 87 C GLU A 6 3.125 0.629 4.680 1.00 0.00 C ATOM 88 O GLU A 6 3.681 -0.468 4.767 1.00 0.00 O ATOM 89 CB GLU A 6 3.284 2.591 6.224 1.00 0.00 C ATOM 90 CG GLU A 6 3.971 3.895 6.592 1.00 0.00 C ATOM 91 CD GLU A 6 4.976 3.728 7.715 1.00 0.00 C ATOM 92 OE1 GLU A 6 4.909 2.702 8.424 1.00 0.00 O ATOM 93 OE2 GLU A 6 5.829 4.625 7.887 1.00 0.00 O ATOM 0 H GLU A 6 3.505 3.762 4.065 1.00 0.00 H new ATOM 0 HA GLU A 6 4.922 1.662 5.188 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.226 2.784 6.048 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.347 1.905 7.069 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.477 4.295 5.713 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.219 4.627 6.888 1.00 0.00 H new ATOM 100 N LEU A 7 1.871 0.764 4.274 1.00 0.00 N ATOM 101 CA LEU A 7 1.074 -0.402 3.931 1.00 0.00 C ATOM 102 C LEU A 7 1.504 -0.960 2.581 1.00 0.00 C ATOM 103 O LEU A 7 1.407 -2.162 2.343 1.00 0.00 O ATOM 104 CB LEU A 7 -0.419 -0.107 3.985 1.00 0.00 C ATOM 105 CG LEU A 7 -0.985 0.751 2.870 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.491 0.533 2.781 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.669 2.219 3.123 1.00 0.00 C ATOM 0 H LEU A 7 1.389 1.658 4.175 1.00 0.00 H new ATOM 0 HA LEU A 7 1.257 -1.171 4.682 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.954 -1.057 3.988 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.635 0.383 4.934 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.528 0.464 1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.901 1.148 1.980 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.695 -0.517 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.955 0.812 3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.081 2.824 2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.111 2.528 4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.411 2.357 3.165 1.00 0.00 H new ATOM 113 N ALA A 8 2.011 -0.096 1.705 1.00 0.00 N ATOM 114 CA ALA A 8 2.587 -0.566 0.453 1.00 0.00 C ATOM 115 C ALA A 8 3.694 -1.573 0.775 1.00 0.00 C ATOM 116 O ALA A 8 3.962 -2.503 0.015 1.00 0.00 O ATOM 117 CB ALA A 8 3.103 0.588 -0.386 1.00 0.00 C ATOM 0 H ALA A 8 2.034 0.915 1.837 1.00 0.00 H new ATOM 0 HA ALA A 8 1.817 -1.056 -0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.526 0.203 -1.314 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.281 1.266 -0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.872 1.125 0.168 1.00 0.00 H new ATOM 123 N ALA A 9 4.322 -1.393 1.933 1.00 0.00 N ATOM 124 CA ALA A 9 5.271 -2.371 2.421 1.00 0.00 C ATOM 125 C ALA A 9 4.487 -3.611 2.800 1.00 0.00 C ATOM 126 O ALA A 9 4.855 -4.736 2.453 1.00 0.00 O ATOM 127 CB ALA A 9 6.062 -1.822 3.599 1.00 0.00 C ATOM 0 H ALA A 9 4.189 -0.585 2.541 1.00 0.00 H new ATOM 0 HA ALA A 9 6.003 -2.615 1.651 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.768 -2.576 3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.607 -0.931 3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.378 -1.565 4.408 1.00 0.00 H new ATOM 133 N ALA A 10 3.325 -3.379 3.404 1.00 0.00 N ATOM 134 CA ALA A 10 2.398 -4.454 3.692 1.00 0.00 C ATOM 135 C ALA A 10 2.054 -5.174 2.400 1.00 0.00 C ATOM 136 O ALA A 10 2.005 -6.404 2.365 1.00 0.00 O ATOM 137 CB ALA A 10 1.150 -3.917 4.368 1.00 0.00 C ATOM 0 H ALA A 10 3.009 -2.456 3.701 1.00 0.00 H new ATOM 0 HA ALA A 10 2.863 -5.161 4.379 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.466 -4.740 4.576 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.424 -3.428 5.303 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.662 -3.197 3.711 1.00 0.00 H new ATOM 143 N ARG A 11 1.932 -4.414 1.297 1.00 0.00 N ATOM 144 CA ARG A 11 1.718 -5.028 -0.010 1.00 0.00 C ATOM 145 C ARG A 11 2.802 -6.089 -0.221 1.00 0.00 C ATOM 146 O ARG A 11 2.529 -7.203 -0.667 1.00 0.00 O ATOM 147 CB ARG A 11 1.752 -3.966 -1.134 1.00 0.00 C ATOM 148 CG ARG A 11 2.614 -4.323 -2.342 1.00 0.00 C ATOM 149 CD ARG A 11 2.152 -5.609 -2.993 1.00 0.00 C ATOM 150 NE ARG A 11 3.274 -6.496 -3.285 1.00 0.00 N ATOM 151 CZ ARG A 11 4.016 -6.416 -4.387 1.00 0.00 C ATOM 152 NH1 ARG A 11 3.753 -5.497 -5.309 1.00 0.00 N ATOM 153 NH2 ARG A 11 5.024 -7.257 -4.571 1.00 0.00 N ATOM 0 H ARG A 11 1.978 -3.395 1.290 1.00 0.00 H new ATOM 0 HA ARG A 11 0.733 -5.494 -0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.732 -3.789 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.115 -3.028 -0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.577 -3.512 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.654 -4.425 -2.031 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.447 -6.118 -2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.619 -5.380 -3.916 1.00 0.00 H new ATOM 0 HE ARG A 11 3.503 -7.220 -2.604 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.978 -4.847 -5.175 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.326 -5.441 -6.151 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.231 -7.966 -3.868 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.592 -7.195 -5.416 1.00 0.00 H new ATOM 167 N ALA A 12 4.029 -5.714 0.131 1.00 0.00 N ATOM 168 CA ALA A 12 5.173 -6.600 -0.007 1.00 0.00 C ATOM 169 C ALA A 12 4.874 -7.934 0.659 1.00 0.00 C ATOM 170 O ALA A 12 5.084 -8.997 0.073 1.00 0.00 O ATOM 171 CB ALA A 12 6.404 -5.957 0.611 1.00 0.00 C ATOM 0 H ALA A 12 4.253 -4.796 0.516 1.00 0.00 H new ATOM 0 HA ALA A 12 5.369 -6.775 -1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.257 -6.627 0.504 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.616 -5.016 0.104 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.223 -5.767 1.669 1.00 0.00 H new ATOM 177 N ALA A 13 4.318 -7.866 1.860 1.00 0.00 N ATOM 178 CA ALA A 13 3.903 -9.065 2.565 1.00 0.00 C ATOM 179 C ALA A 13 2.746 -9.711 1.826 1.00 0.00 C ATOM 180 O ALA A 13 2.705 -10.922 1.660 1.00 0.00 O ATOM 181 CB ALA A 13 3.499 -8.741 3.990 1.00 0.00 C ATOM 0 H ALA A 13 4.145 -6.996 2.363 1.00 0.00 H new ATOM 0 HA ALA A 13 4.743 -9.759 2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.192 -9.655 4.498 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.345 -8.300 4.517 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.669 -8.035 3.981 1.00 0.00 H new ATOM 187 N LEU A 14 1.827 -8.878 1.359 1.00 0.00 N ATOM 188 CA LEU A 14 0.655 -9.350 0.635 1.00 0.00 C ATOM 189 C LEU A 14 1.040 -10.148 -0.599 1.00 0.00 C ATOM 190 O LEU A 14 0.620 -11.296 -0.756 1.00 0.00 O ATOM 191 CB LEU A 14 -0.225 -8.174 0.240 1.00 0.00 C ATOM 192 CG LEU A 14 -1.416 -7.920 1.162 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.089 -9.227 1.573 1.00 0.00 C ATOM 194 CD2 LEU A 14 -0.979 -7.126 2.385 1.00 0.00 C ATOM 0 H LEU A 14 1.871 -7.865 1.470 1.00 0.00 H new ATOM 0 HA LEU A 14 0.100 -10.012 1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.389 -7.274 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.597 -8.341 -0.771 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.151 -7.332 0.612 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.933 -9.011 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.444 -9.748 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.371 -9.856 2.100 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.839 -6.953 3.033 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.221 -7.687 2.931 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.565 -6.169 2.068 1.00 0.00 H new ATOM 200 N HIS A 15 1.869 -9.567 -1.464 1.00 0.00 N ATOM 201 CA HIS A 15 2.336 -10.290 -2.639 1.00 0.00 C ATOM 202 C HIS A 15 2.977 -11.587 -2.177 1.00 0.00 C ATOM 203 O HIS A 15 2.867 -12.624 -2.830 1.00 0.00 O ATOM 204 CB HIS A 15 3.337 -9.452 -3.437 1.00 0.00 C ATOM 205 CG HIS A 15 4.054 -10.219 -4.505 1.00 0.00 C ATOM 206 ND1 HIS A 15 4.933 -11.246 -4.234 1.00 0.00 N ATOM 207 CD2 HIS A 15 4.018 -10.103 -5.854 1.00 0.00 C ATOM 208 CE1 HIS A 15 5.407 -11.729 -5.369 1.00 0.00 C ATOM 209 NE2 HIS A 15 4.867 -11.053 -6.366 1.00 0.00 N ATOM 0 H HIS A 15 2.224 -8.615 -1.375 1.00 0.00 H new ATOM 0 HA HIS A 15 1.493 -10.502 -3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.811 -8.615 -3.895 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.071 -9.030 -2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.431 -9.396 -6.421 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.115 -12.539 -5.465 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.051 -11.211 -7.357 1.00 0.00 H new ATOM 218 N ASP A 16 3.576 -11.527 -0.992 1.00 0.00 N ATOM 219 CA ASP A 16 4.140 -12.702 -0.368 1.00 0.00 C ATOM 220 C ASP A 16 3.017 -13.609 0.132 1.00 0.00 C ATOM 221 O ASP A 16 3.111 -14.823 0.036 1.00 0.00 O ATOM 222 CB ASP A 16 5.073 -12.301 0.780 1.00 0.00 C ATOM 223 CG ASP A 16 6.342 -13.131 0.808 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.557 -13.918 -0.137 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.118 -12.996 1.777 1.00 0.00 O ATOM 0 H ASP A 16 3.680 -10.670 -0.449 1.00 0.00 H new ATOM 0 HA ASP A 16 4.729 -13.251 -1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.333 -11.247 0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.547 -12.413 1.728 1.00 0.00 H new ATOM 230 N LEU A 17 1.917 -13.017 0.603 1.00 0.00 N ATOM 231 CA LEU A 17 0.788 -13.797 1.094 1.00 0.00 C ATOM 232 C LEU A 17 0.388 -14.839 0.068 1.00 0.00 C ATOM 233 O LEU A 17 0.070 -15.980 0.406 1.00 0.00 O ATOM 234 CB LEU A 17 -0.390 -12.898 1.408 1.00 0.00 C ATOM 235 CG LEU A 17 -1.237 -13.403 2.549 1.00 0.00 C ATOM 236 CD1 LEU A 17 -2.275 -12.379 2.975 1.00 0.00 C ATOM 237 CD2 LEU A 17 -1.890 -14.718 2.155 1.00 0.00 C ATOM 0 H LEU A 17 1.788 -12.006 0.653 1.00 0.00 H new ATOM 0 HA LEU A 17 1.092 -14.300 2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.023 -11.901 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.012 -12.801 0.518 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.591 -13.572 3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.865 -12.780 3.799 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.774 -11.466 3.298 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.931 -12.155 2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.502 -15.082 2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.518 -14.564 1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.118 -15.452 1.924 1.00 0.00 H new ATOM 243 N MET A 18 0.484 -14.451 -1.189 1.00 0.00 N ATOM 244 CA MET A 18 0.188 -15.350 -2.293 1.00 0.00 C ATOM 245 C MET A 18 0.991 -16.647 -2.175 1.00 0.00 C ATOM 246 O MET A 18 0.622 -17.669 -2.754 1.00 0.00 O ATOM 247 CB MET A 18 0.512 -14.668 -3.624 1.00 0.00 C ATOM 248 CG MET A 18 -0.658 -14.636 -4.592 1.00 0.00 C ATOM 249 SD MET A 18 -0.930 -16.221 -5.407 1.00 0.00 S ATOM 250 CE MET A 18 -2.276 -16.879 -4.425 1.00 0.00 C ATOM 0 H MET A 18 0.766 -13.513 -1.475 1.00 0.00 H new ATOM 0 HA MET A 18 -0.874 -15.594 -2.255 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.839 -13.647 -3.429 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.348 -15.186 -4.094 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.562 -14.349 -4.054 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.479 -13.870 -5.347 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.757 -17.694 -4.966 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.887 -17.253 -3.478 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.005 -16.092 -4.232 1.00 0.00 H new ATOM 260 N THR A 19 2.097 -16.596 -1.431 1.00 0.00 N ATOM 261 CA THR A 19 2.971 -17.758 -1.280 1.00 0.00 C ATOM 262 C THR A 19 3.669 -17.766 0.085 1.00 0.00 C ATOM 263 O THR A 19 3.445 -18.661 0.900 1.00 0.00 O ATOM 264 CB THR A 19 4.015 -17.781 -2.409 1.00 0.00 C ATOM 265 OG1 THR A 19 5.219 -18.393 -1.976 1.00 0.00 O ATOM 266 CG2 THR A 19 4.364 -16.406 -2.948 1.00 0.00 C ATOM 0 H THR A 19 2.407 -15.766 -0.926 1.00 0.00 H new ATOM 0 HA THR A 19 2.352 -18.653 -1.341 1.00 0.00 H new ATOM 0 HB THR A 19 3.547 -18.354 -3.210 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.867 -18.397 -2.711 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.106 -16.503 -3.741 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.467 -15.933 -3.347 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.771 -15.792 -2.144 1.00 0.00 H new ATOM 271 N GLY A 20 4.548 -16.793 0.307 1.00 0.00 N ATOM 272 CA GLY A 20 5.269 -16.702 1.567 1.00 0.00 C ATOM 273 C GLY A 20 4.371 -16.334 2.734 1.00 0.00 C ATOM 274 O GLY A 20 4.107 -17.164 3.604 1.00 0.00 O ATOM 0 H GLY A 20 4.775 -16.062 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.752 -17.657 1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.060 -15.958 1.475 1.00 0.00 H new ATOM 278 N LYS A 21 3.919 -15.080 2.761 1.00 0.00 N ATOM 279 CA LYS A 21 3.040 -14.597 3.821 1.00 0.00 C ATOM 280 C LYS A 21 1.820 -15.503 3.972 1.00 0.00 C ATOM 281 O LYS A 21 1.779 -16.618 3.455 1.00 0.00 O ATOM 282 CB LYS A 21 2.577 -13.165 3.523 1.00 0.00 C ATOM 283 CG LYS A 21 3.021 -12.139 4.549 1.00 0.00 C ATOM 284 CD LYS A 21 1.843 -11.577 5.320 1.00 0.00 C ATOM 285 CE LYS A 21 2.256 -11.107 6.706 1.00 0.00 C ATOM 286 NZ LYS A 21 2.189 -9.625 6.835 1.00 0.00 N ATOM 0 H LYS A 21 4.150 -14.379 2.057 1.00 0.00 H new ATOM 0 HA LYS A 21 3.605 -14.607 4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.955 -12.870 2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.489 -13.153 3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.725 -12.598 5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.550 -11.328 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.409 -10.744 4.767 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.068 -12.339 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.608 -11.566 7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.271 -11.444 6.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.922 -9.373 7.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.119 -9.215 6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.479 -9.251 6.173 1.00 0.00 H new ATOM 300 N ARG A 22 0.817 -14.984 4.652 1.00 0.00 N ATOM 301 CA ARG A 22 -0.419 -15.706 4.897 1.00 0.00 C ATOM 302 C ARG A 22 -1.527 -14.754 5.310 1.00 0.00 C ATOM 303 O ARG A 22 -2.689 -14.947 4.956 1.00 0.00 O ATOM 304 CB ARG A 22 -0.204 -16.738 5.995 1.00 0.00 C ATOM 305 CG ARG A 22 -1.455 -17.525 6.341 1.00 0.00 C ATOM 306 CD ARG A 22 -1.596 -18.757 5.462 1.00 0.00 C ATOM 307 NE ARG A 22 -2.947 -19.307 5.500 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.339 -20.348 4.773 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.485 -20.949 3.957 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.585 -20.790 4.863 1.00 0.00 N ATOM 0 H ARG A 22 0.835 -14.046 5.052 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.713 -16.206 3.974 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.577 -17.431 5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.157 -16.233 6.891 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.420 -17.825 7.388 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.332 -16.889 6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.339 -18.500 4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.886 -19.517 5.788 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.628 -18.868 6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.525 -20.613 3.886 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.788 -21.748 3.400 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.245 -20.331 5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.884 -21.589 4.304 1.00 0.00 H new ATOM 324 N VAL A 23 -1.171 -13.737 6.082 1.00 0.00 N ATOM 325 CA VAL A 23 -2.144 -12.767 6.533 1.00 0.00 C ATOM 326 C VAL A 23 -1.490 -11.435 6.857 1.00 0.00 C ATOM 327 O VAL A 23 -0.576 -11.356 7.678 1.00 0.00 O ATOM 328 CB VAL A 23 -2.909 -13.272 7.766 1.00 0.00 C ATOM 329 CG1 VAL A 23 -4.014 -12.300 8.149 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.467 -14.659 7.506 1.00 0.00 C ATOM 0 H VAL A 23 -0.219 -13.567 6.405 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.849 -12.624 5.714 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.216 -13.335 8.605 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.543 -12.677 9.024 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.579 -11.327 8.379 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.713 -12.198 7.319 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.007 -15.005 8.387 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.147 -14.624 6.655 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.649 -15.346 7.289 1.00 0.00 H new ATOM 334 N ALA A 24 -1.976 -10.388 6.207 1.00 0.00 N ATOM 335 CA ALA A 24 -1.455 -9.050 6.414 1.00 0.00 C ATOM 336 C ALA A 24 -2.493 -8.163 7.081 1.00 0.00 C ATOM 337 O ALA A 24 -3.672 -8.201 6.733 1.00 0.00 O ATOM 338 CB ALA A 24 -1.016 -8.450 5.092 1.00 0.00 C ATOM 0 H ALA A 24 -2.735 -10.443 5.528 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.591 -9.115 7.075 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.627 -7.446 5.260 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.237 -9.072 4.651 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.868 -8.400 4.414 1.00 0.00 H new ATOM 344 N THR A 25 -2.050 -7.375 8.048 1.00 0.00 N ATOM 345 CA THR A 25 -2.939 -6.478 8.772 1.00 0.00 C ATOM 346 C THR A 25 -2.206 -5.193 9.133 1.00 0.00 C ATOM 347 O THR A 25 -1.249 -5.214 9.907 1.00 0.00 O ATOM 348 CB THR A 25 -3.466 -7.158 10.040 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.790 -6.198 11.030 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.481 -8.130 10.649 1.00 0.00 C ATOM 0 H THR A 25 -1.077 -7.338 8.351 1.00 0.00 H new ATOM 0 HA THR A 25 -3.785 -6.233 8.130 1.00 0.00 H new ATOM 0 HB THR A 25 -4.351 -7.710 9.724 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.126 -6.654 11.830 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.916 -8.576 11.543 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.250 -8.914 9.928 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.566 -7.601 10.916 1.00 0.00 H new ATOM 355 N VAL A 26 -2.645 -4.073 8.567 1.00 0.00 N ATOM 356 CA VAL A 26 -1.984 -2.799 8.831 1.00 0.00 C ATOM 357 C VAL A 26 -2.975 -1.708 9.214 1.00 0.00 C ATOM 358 O VAL A 26 -4.185 -1.852 9.035 1.00 0.00 O ATOM 359 CB VAL A 26 -1.151 -2.319 7.626 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.287 -2.799 7.749 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.762 -2.786 6.312 1.00 0.00 C ATOM 0 H VAL A 26 -3.442 -4.020 7.933 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.317 -2.982 9.673 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.155 -1.229 7.627 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.861 -2.451 6.890 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.726 -2.402 8.664 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.305 -3.888 7.781 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.152 -2.432 5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.801 -3.875 6.295 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.771 -2.386 6.218 1.00 0.00 H new ATOM 365 N GLN A 27 -2.436 -0.609 9.734 1.00 0.00 N ATOM 366 CA GLN A 27 -3.244 0.529 10.148 1.00 0.00 C ATOM 367 C GLN A 27 -2.820 1.787 9.398 1.00 0.00 C ATOM 368 O GLN A 27 -1.639 2.136 9.372 1.00 0.00 O ATOM 369 CB GLN A 27 -3.102 0.748 11.653 1.00 0.00 C ATOM 370 CG GLN A 27 -3.836 -0.284 12.492 1.00 0.00 C ATOM 371 CD GLN A 27 -2.961 -1.469 12.854 1.00 0.00 C ATOM 372 OE1 GLN A 27 -1.758 -1.324 13.070 1.00 0.00 O ATOM 373 NE2 GLN A 27 -3.562 -2.650 12.921 1.00 0.00 N ATOM 0 H GLN A 27 -1.434 -0.484 9.879 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.287 0.319 9.913 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.044 0.731 11.916 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.477 1.740 11.904 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.199 0.187 13.405 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.711 -0.636 11.945 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.562 -2.725 12.734 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.024 -3.483 13.159 1.00 0.00 H new ATOM 380 N LYS A 28 -3.781 2.441 8.757 1.00 0.00 N ATOM 381 CA LYS A 28 -3.500 3.644 7.984 1.00 0.00 C ATOM 382 C LYS A 28 -4.287 4.835 8.526 1.00 0.00 C ATOM 383 O LYS A 28 -4.976 4.724 9.539 1.00 0.00 O ATOM 384 CB LYS A 28 -3.850 3.418 6.509 1.00 0.00 C ATOM 385 CG LYS A 28 -2.859 2.535 5.761 1.00 0.00 C ATOM 386 CD LYS A 28 -2.919 1.080 6.217 1.00 0.00 C ATOM 387 CE LYS A 28 -4.346 0.572 6.364 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.162 0.817 5.139 1.00 0.00 N ATOM 0 H LYS A 28 -4.761 2.159 8.757 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.436 3.863 8.071 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.840 2.967 6.447 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.908 4.385 6.009 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.065 2.587 4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.850 2.919 5.910 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.387 0.456 5.499 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.402 0.980 7.171 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.329 -0.496 6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.818 1.061 7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.896 0.085 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.612 1.753 5.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.548 0.785 4.300 1.00 0.00 H new ATOM 402 N ASP A 29 -4.182 5.970 7.841 1.00 0.00 N ATOM 403 CA ASP A 29 -4.887 7.177 8.253 1.00 0.00 C ATOM 404 C ASP A 29 -6.134 7.394 7.401 1.00 0.00 C ATOM 405 O ASP A 29 -6.330 8.470 6.833 1.00 0.00 O ATOM 406 CB ASP A 29 -3.964 8.392 8.147 1.00 0.00 C ATOM 407 CG ASP A 29 -3.564 8.693 6.716 1.00 0.00 C ATOM 408 OD1 ASP A 29 -3.230 7.739 5.982 1.00 0.00 O ATOM 409 OD2 ASP A 29 -3.586 9.879 6.329 1.00 0.00 O ATOM 0 H ASP A 29 -3.616 6.078 6.999 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.195 7.053 9.291 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.464 9.262 8.572 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.068 8.217 8.742 1.00 0.00 H new ATOM 414 N GLY A 30 -6.970 6.367 7.311 1.00 0.00 N ATOM 415 CA GLY A 30 -8.187 6.463 6.524 1.00 0.00 C ATOM 416 C GLY A 30 -8.859 5.118 6.327 1.00 0.00 C ATOM 417 O GLY A 30 -10.062 4.981 6.543 1.00 0.00 O ATOM 0 H GLY A 30 -6.827 5.467 7.770 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.881 7.144 7.016 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.953 6.895 5.551 1.00 0.00 H new ATOM 421 N ARG A 31 -8.080 4.123 5.919 1.00 0.00 N ATOM 422 CA ARG A 31 -8.604 2.781 5.701 1.00 0.00 C ATOM 423 C ARG A 31 -7.767 1.744 6.433 1.00 0.00 C ATOM 424 O ARG A 31 -6.707 2.050 6.970 1.00 0.00 O ATOM 425 CB ARG A 31 -8.640 2.444 4.207 1.00 0.00 C ATOM 426 CG ARG A 31 -9.596 1.309 3.853 1.00 0.00 C ATOM 427 CD ARG A 31 -10.944 1.474 4.536 1.00 0.00 C ATOM 428 NE ARG A 31 -12.027 0.893 3.751 1.00 0.00 N ATOM 429 CZ ARG A 31 -13.235 0.631 4.242 1.00 0.00 C ATOM 430 NH1 ARG A 31 -13.509 0.897 5.511 1.00 0.00 N ATOM 431 NH2 ARG A 31 -14.168 0.102 3.463 1.00 0.00 N ATOM 0 H ARG A 31 -7.082 4.221 5.732 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.620 2.759 6.095 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.928 3.336 3.650 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.635 2.175 3.881 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.737 1.276 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.154 0.357 4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.914 1.002 5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.141 2.534 4.698 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.848 0.675 2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.793 1.303 6.113 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.436 0.695 5.886 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.960 -0.105 2.486 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -15.094 -0.099 3.841 1.00 0.00 H new ATOM 445 N ARG A 32 -8.269 0.520 6.462 1.00 0.00 N ATOM 446 CA ARG A 32 -7.595 -0.582 7.127 1.00 0.00 C ATOM 447 C ARG A 32 -7.323 -1.719 6.148 1.00 0.00 C ATOM 448 O ARG A 32 -8.195 -2.082 5.361 1.00 0.00 O ATOM 449 CB ARG A 32 -8.489 -1.100 8.244 1.00 0.00 C ATOM 450 CG ARG A 32 -9.792 -1.673 7.716 1.00 0.00 C ATOM 451 CD ARG A 32 -9.878 -3.173 7.945 1.00 0.00 C ATOM 452 NE ARG A 32 -11.186 -3.576 8.452 1.00 0.00 N ATOM 453 CZ ARG A 32 -11.649 -3.234 9.650 1.00 0.00 C ATOM 454 NH1 ARG A 32 -10.913 -2.484 10.460 1.00 0.00 N ATOM 455 NH2 ARG A 32 -12.849 -3.641 10.040 1.00 0.00 N ATOM 0 H ARG A 32 -9.154 0.263 6.025 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.645 -0.226 7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.958 -1.868 8.806 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.706 -0.289 8.939 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.632 -1.181 8.207 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.877 -1.462 6.650 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.676 -3.694 7.009 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.106 -3.476 8.652 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.778 -4.152 7.854 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.989 -2.168 10.164 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.271 -2.223 11.379 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.418 -4.217 9.420 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.203 -3.378 10.960 1.00 0.00 H new ATOM 469 N VAL A 33 -6.124 -2.294 6.200 1.00 0.00 N ATOM 470 CA VAL A 33 -5.816 -3.432 5.344 1.00 0.00 C ATOM 471 C VAL A 33 -5.531 -4.673 6.172 1.00 0.00 C ATOM 472 O VAL A 33 -4.425 -4.856 6.669 1.00 0.00 O ATOM 473 CB VAL A 33 -4.625 -3.164 4.397 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.681 -4.100 3.196 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.610 -1.712 3.949 1.00 0.00 C ATOM 0 H VAL A 33 -5.365 -1.997 6.813 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.701 -3.595 4.728 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.701 -3.358 4.942 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.835 -3.899 2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.637 -5.134 3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.611 -3.938 2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.763 -1.545 3.283 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.537 -1.484 3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.519 -1.063 4.820 1.00 0.00 H new ATOM 479 N GLU A 34 -6.533 -5.539 6.263 1.00 0.00 N ATOM 480 CA GLU A 34 -6.409 -6.806 6.972 1.00 0.00 C ATOM 481 C GLU A 34 -6.830 -7.930 6.043 1.00 0.00 C ATOM 482 O GLU A 34 -8.002 -8.035 5.680 1.00 0.00 O ATOM 483 CB GLU A 34 -7.286 -6.816 8.223 1.00 0.00 C ATOM 484 CG GLU A 34 -6.898 -5.768 9.255 1.00 0.00 C ATOM 485 CD GLU A 34 -6.578 -6.370 10.610 1.00 0.00 C ATOM 486 OE1 GLU A 34 -6.354 -7.598 10.677 1.00 0.00 O ATOM 487 OE2 GLU A 34 -6.555 -5.616 11.604 1.00 0.00 O ATOM 0 H GLU A 34 -7.452 -5.383 5.849 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.373 -6.941 7.282 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.323 -6.656 7.929 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.234 -7.802 8.684 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.032 -5.213 8.895 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.713 -5.052 9.363 1.00 0.00 H new ATOM 494 N PHE A 35 -5.870 -8.725 5.600 1.00 0.00 N ATOM 495 CA PHE A 35 -6.165 -9.755 4.617 1.00 0.00 C ATOM 496 C PHE A 35 -5.411 -11.047 4.866 1.00 0.00 C ATOM 497 O PHE A 35 -4.392 -11.072 5.558 1.00 0.00 O ATOM 498 CB PHE A 35 -5.833 -9.228 3.231 1.00 0.00 C ATOM 499 CG PHE A 35 -6.944 -8.396 2.660 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.234 -7.142 3.181 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.754 -8.904 1.662 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.284 -6.393 2.681 1.00 0.00 C ATOM 503 CE2 PHE A 35 -8.799 -8.157 1.149 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.062 -6.900 1.658 1.00 0.00 C ATOM 0 H PHE A 35 -4.896 -8.680 5.899 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.226 -9.990 4.700 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.922 -8.631 3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.629 -10.066 2.565 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.633 -6.747 3.986 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.569 -9.896 1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.495 -5.415 3.089 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.408 -8.556 0.352 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.875 -6.314 1.256 1.00 0.00 H new ATOM 514 N THR A 36 -5.911 -12.116 4.260 1.00 0.00 N ATOM 515 CA THR A 36 -5.276 -13.416 4.350 1.00 0.00 C ATOM 516 C THR A 36 -5.009 -13.965 2.955 1.00 0.00 C ATOM 517 O THR A 36 -4.870 -13.200 2.001 1.00 0.00 O ATOM 518 CB THR A 36 -6.124 -14.378 5.174 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.178 -14.921 4.399 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.728 -13.725 6.396 1.00 0.00 C ATOM 0 H THR A 36 -6.762 -12.103 3.697 1.00 0.00 H new ATOM 0 HA THR A 36 -4.320 -13.305 4.861 1.00 0.00 H new ATOM 0 HB THR A 36 -5.443 -15.166 5.497 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.706 -15.536 4.950 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.321 -14.457 6.944 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.932 -13.349 7.038 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.367 -12.898 6.088 1.00 0.00 H new ATOM 525 N ALA A 37 -4.923 -15.281 2.829 1.00 0.00 N ATOM 526 CA ALA A 37 -4.613 -15.885 1.543 1.00 0.00 C ATOM 527 C ALA A 37 -5.875 -16.325 0.812 1.00 0.00 C ATOM 528 O ALA A 37 -5.900 -17.377 0.174 1.00 0.00 O ATOM 529 CB ALA A 37 -3.668 -17.058 1.734 1.00 0.00 C ATOM 0 H ALA A 37 -5.062 -15.944 3.592 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.124 -15.132 0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.441 -17.504 0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.745 -16.710 2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.138 -17.803 2.376 1.00 0.00 H new ATOM 535 N THR A 38 -6.915 -15.505 0.895 1.00 0.00 N ATOM 536 CA THR A 38 -8.176 -15.799 0.229 1.00 0.00 C ATOM 537 C THR A 38 -8.599 -14.628 -0.651 1.00 0.00 C ATOM 538 O THR A 38 -9.030 -14.817 -1.789 1.00 0.00 O ATOM 539 CB THR A 38 -9.263 -16.102 1.261 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.605 -14.935 1.987 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.858 -17.164 2.259 1.00 0.00 C ATOM 0 H THR A 38 -6.909 -14.629 1.418 1.00 0.00 H new ATOM 0 HA THR A 38 -8.037 -16.677 -0.402 1.00 0.00 H new ATOM 0 HB THR A 38 -10.113 -16.471 0.687 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.303 -15.149 2.641 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.673 -17.332 2.963 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.636 -18.092 1.733 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.972 -16.834 2.802 1.00 0.00 H new ATOM 546 N SER A 39 -8.450 -13.421 -0.120 1.00 0.00 N ATOM 547 CA SER A 39 -8.805 -12.213 -0.846 1.00 0.00 C ATOM 548 C SER A 39 -7.567 -11.412 -1.248 1.00 0.00 C ATOM 549 O SER A 39 -7.671 -10.433 -1.986 1.00 0.00 O ATOM 550 CB SER A 39 -9.714 -11.342 0.019 1.00 0.00 C ATOM 551 OG SER A 39 -10.320 -12.102 1.050 1.00 0.00 O ATOM 0 H SER A 39 -8.083 -13.255 0.817 1.00 0.00 H new ATOM 0 HA SER A 39 -9.326 -12.511 -1.756 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.135 -10.528 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.485 -10.887 -0.602 1.00 0.00 H new ATOM 0 HG SER A 39 -10.895 -11.521 1.590 1.00 0.00 H new ATOM 557 N VAL A 40 -6.396 -11.822 -0.758 1.00 0.00 N ATOM 558 CA VAL A 40 -5.160 -11.102 -1.044 1.00 0.00 C ATOM 559 C VAL A 40 -5.036 -10.776 -2.536 1.00 0.00 C ATOM 560 O VAL A 40 -4.367 -9.814 -2.904 1.00 0.00 O ATOM 561 CB VAL A 40 -3.901 -11.869 -0.541 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.022 -13.357 -0.802 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.615 -11.325 -1.159 1.00 0.00 C ATOM 0 H VAL A 40 -6.280 -12.644 -0.165 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.211 -10.163 -0.492 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.846 -11.710 0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.128 -13.864 -0.440 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.897 -13.748 -0.282 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.129 -13.531 -1.873 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.762 -11.889 -0.780 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.662 -11.423 -2.244 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.501 -10.274 -0.895 1.00 0.00 H new ATOM 567 N SER A 41 -5.665 -11.573 -3.390 1.00 0.00 N ATOM 568 CA SER A 41 -5.624 -11.301 -4.822 1.00 0.00 C ATOM 569 C SER A 41 -6.391 -10.019 -5.121 1.00 0.00 C ATOM 570 O SER A 41 -5.841 -9.057 -5.672 1.00 0.00 O ATOM 571 CB SER A 41 -6.225 -12.470 -5.607 1.00 0.00 C ATOM 572 OG SER A 41 -7.636 -12.355 -5.691 1.00 0.00 O ATOM 0 H SER A 41 -6.201 -12.399 -3.124 1.00 0.00 H new ATOM 0 HA SER A 41 -4.585 -11.179 -5.129 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.799 -12.497 -6.610 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.962 -13.411 -5.124 1.00 0.00 H new ATOM 0 HG SER A 41 -7.996 -13.112 -6.198 1.00 0.00 H new ATOM 578 N ASP A 42 -7.638 -9.975 -4.665 1.00 0.00 N ATOM 579 CA ASP A 42 -8.459 -8.788 -4.815 1.00 0.00 C ATOM 580 C ASP A 42 -7.813 -7.637 -4.069 1.00 0.00 C ATOM 581 O ASP A 42 -7.853 -6.483 -4.505 1.00 0.00 O ATOM 582 CB ASP A 42 -9.863 -9.041 -4.274 1.00 0.00 C ATOM 583 CG ASP A 42 -10.942 -8.740 -5.297 1.00 0.00 C ATOM 584 OD1 ASP A 42 -10.645 -8.034 -6.284 1.00 0.00 O ATOM 585 OD2 ASP A 42 -12.084 -9.208 -5.109 1.00 0.00 O ATOM 0 H ASP A 42 -8.099 -10.750 -4.189 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.539 -8.538 -5.873 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -9.946 -10.081 -3.959 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.024 -8.426 -3.389 1.00 0.00 H new ATOM 590 N LEU A 43 -7.188 -7.971 -2.948 1.00 0.00 N ATOM 591 CA LEU A 43 -6.502 -6.984 -2.149 1.00 0.00 C ATOM 592 C LEU A 43 -5.282 -6.461 -2.876 1.00 0.00 C ATOM 593 O LEU A 43 -5.061 -5.254 -2.944 1.00 0.00 O ATOM 594 CB LEU A 43 -6.069 -7.583 -0.813 1.00 0.00 C ATOM 595 CG LEU A 43 -5.783 -6.578 0.316 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.653 -7.089 1.189 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.444 -5.193 -0.220 1.00 0.00 C ATOM 0 H LEU A 43 -7.146 -8.920 -2.577 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.194 -6.161 -1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.847 -8.267 -0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.171 -8.178 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.692 -6.484 0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.456 -6.372 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.935 -8.048 1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.755 -7.215 0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.250 -4.518 0.613 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.558 -5.254 -0.851 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.282 -4.815 -0.806 1.00 0.00 H new ATOM 603 N LYS A 44 -4.494 -7.372 -3.445 1.00 0.00 N ATOM 604 CA LYS A 44 -3.283 -6.973 -4.140 1.00 0.00 C ATOM 605 C LYS A 44 -3.593 -5.882 -5.146 1.00 0.00 C ATOM 606 O LYS A 44 -2.792 -4.977 -5.350 1.00 0.00 O ATOM 607 CB LYS A 44 -2.599 -8.156 -4.821 1.00 0.00 C ATOM 608 CG LYS A 44 -1.107 -8.226 -4.529 1.00 0.00 C ATOM 609 CD LYS A 44 -0.838 -9.004 -3.254 1.00 0.00 C ATOM 610 CE LYS A 44 -0.988 -10.500 -3.472 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.300 -10.955 -4.712 1.00 0.00 N ATOM 0 H LYS A 44 -4.673 -8.376 -3.437 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.587 -6.584 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.072 -9.081 -4.492 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.750 -8.086 -5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.591 -8.700 -5.364 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.703 -7.218 -4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.169 -8.786 -2.899 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.527 -8.678 -2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.580 -11.034 -2.614 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.046 -10.753 -3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.153 -11.875 -4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.995 -11.050 -5.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.423 -10.258 -4.984 1.00 0.00 H new ATOM 625 N LYS A 45 -4.793 -5.922 -5.713 1.00 0.00 N ATOM 626 CA LYS A 45 -5.221 -4.854 -6.601 1.00 0.00 C ATOM 627 C LYS A 45 -5.376 -3.569 -5.790 1.00 0.00 C ATOM 628 O LYS A 45 -4.792 -2.536 -6.121 1.00 0.00 O ATOM 629 CB LYS A 45 -6.538 -5.212 -7.300 1.00 0.00 C ATOM 630 CG LYS A 45 -7.242 -4.026 -7.951 1.00 0.00 C ATOM 631 CD LYS A 45 -6.281 -3.166 -8.760 1.00 0.00 C ATOM 632 CE LYS A 45 -7.029 -2.188 -9.649 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.418 -2.086 -11.003 1.00 0.00 N ATOM 0 H LYS A 45 -5.474 -6.669 -5.576 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.468 -4.710 -7.376 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.339 -5.965 -8.062 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.211 -5.665 -6.572 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.038 -4.389 -8.601 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.713 -3.416 -7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.624 -2.618 -8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.646 -3.805 -9.373 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.068 -2.505 -9.743 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.037 -1.204 -9.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.959 -1.408 -11.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.435 -1.759 -10.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.433 -3.019 -11.462 1.00 0.00 H new ATOM 647 N TYR A 46 -6.125 -3.654 -4.693 1.00 0.00 N ATOM 648 CA TYR A 46 -6.319 -2.502 -3.819 1.00 0.00 C ATOM 649 C TYR A 46 -4.968 -2.002 -3.313 1.00 0.00 C ATOM 650 O TYR A 46 -4.660 -0.815 -3.415 1.00 0.00 O ATOM 651 CB TYR A 46 -7.251 -2.875 -2.649 1.00 0.00 C ATOM 652 CG TYR A 46 -7.098 -2.032 -1.392 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.748 -0.685 -1.455 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.321 -2.588 -0.139 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.608 0.070 -0.307 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.188 -1.836 1.012 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.832 -0.509 0.924 1.00 0.00 C ATOM 658 OH TYR A 46 -6.701 0.244 2.068 1.00 0.00 O ATOM 0 H TYR A 46 -6.604 -4.502 -4.391 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.792 -1.697 -4.381 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.283 -2.800 -2.992 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.077 -3.919 -2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.583 -0.224 -2.417 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.604 -3.628 -0.063 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.324 1.110 -0.373 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.363 -2.287 1.977 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.310 -0.097 2.756 1.00 0.00 H new ATOM 668 N ILE A 47 -4.165 -2.913 -2.778 1.00 0.00 N ATOM 669 CA ILE A 47 -2.850 -2.553 -2.281 1.00 0.00 C ATOM 670 C ILE A 47 -1.962 -2.082 -3.434 1.00 0.00 C ATOM 671 O ILE A 47 -1.111 -1.211 -3.264 1.00 0.00 O ATOM 672 CB ILE A 47 -2.189 -3.705 -1.495 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.244 -3.117 -0.450 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.469 -4.684 -2.417 1.00 0.00 C ATOM 675 CD1 ILE A 47 -1.962 -2.576 0.772 1.00 0.00 C ATOM 0 H ILE A 47 -4.402 -3.900 -2.679 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.973 -1.730 -1.577 1.00 0.00 H new ATOM 0 HB ILE A 47 -2.966 -4.280 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.537 -3.885 -0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.663 -2.315 -0.906 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.018 -5.479 -1.823 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.183 -5.116 -3.118 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.691 -4.158 -2.970 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.232 -2.173 1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.649 -1.786 0.470 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.521 -3.380 1.251 1.00 0.00 H new ATOM 679 N ALA A 48 -2.180 -2.661 -4.612 1.00 0.00 N ATOM 680 CA ALA A 48 -1.438 -2.264 -5.799 1.00 0.00 C ATOM 681 C ALA A 48 -1.717 -0.803 -6.102 1.00 0.00 C ATOM 682 O ALA A 48 -0.818 -0.041 -6.453 1.00 0.00 O ATOM 683 CB ALA A 48 -1.811 -3.132 -6.989 1.00 0.00 C ATOM 0 H ALA A 48 -2.862 -3.403 -4.767 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.373 -2.398 -5.610 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.243 -2.815 -7.863 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.582 -4.174 -6.766 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.877 -3.031 -7.193 1.00 0.00 H new ATOM 689 N GLU A 49 -2.979 -0.414 -5.953 1.00 0.00 N ATOM 690 CA GLU A 49 -3.353 0.977 -6.112 1.00 0.00 C ATOM 691 C GLU A 49 -2.590 1.788 -5.078 1.00 0.00 C ATOM 692 O GLU A 49 -1.927 2.772 -5.385 1.00 0.00 O ATOM 693 CB GLU A 49 -4.859 1.153 -5.926 1.00 0.00 C ATOM 694 CG GLU A 49 -5.299 2.602 -5.917 1.00 0.00 C ATOM 695 CD GLU A 49 -6.728 2.776 -5.442 1.00 0.00 C ATOM 696 OE1 GLU A 49 -7.647 2.696 -6.284 1.00 0.00 O ATOM 697 OE2 GLU A 49 -6.927 2.989 -4.228 1.00 0.00 O ATOM 0 H GLU A 49 -3.751 -1.040 -5.724 1.00 0.00 H new ATOM 0 HA GLU A 49 -3.104 1.320 -7.116 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.380 0.628 -6.726 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.159 0.684 -4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.634 3.176 -5.272 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.202 3.013 -6.922 1.00 0.00 H new ATOM 704 N LEU A 50 -2.620 1.282 -3.860 1.00 0.00 N ATOM 705 CA LEU A 50 -1.868 1.848 -2.758 1.00 0.00 C ATOM 706 C LEU A 50 -0.415 2.023 -3.133 1.00 0.00 C ATOM 707 O LEU A 50 0.142 3.117 -3.042 1.00 0.00 O ATOM 708 CB LEU A 50 -1.972 0.910 -1.570 1.00 0.00 C ATOM 709 CG LEU A 50 -1.899 1.596 -0.234 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.665 2.470 -0.178 1.00 0.00 C ATOM 711 CD2 LEU A 50 -3.164 2.399 -0.013 1.00 0.00 C ATOM 0 H LEU A 50 -3.170 0.462 -3.606 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.278 2.827 -2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.913 0.364 -1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.171 0.173 -1.632 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.822 0.858 0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.614 2.966 0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.224 1.854 -0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.714 3.220 -0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -3.114 2.898 0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.263 3.146 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -4.026 1.733 -0.034 1.00 0.00 H new ATOM 717 N GLU A 51 0.191 0.934 -3.569 1.00 0.00 N ATOM 718 CA GLU A 51 1.578 0.936 -3.997 1.00 0.00 C ATOM 719 C GLU A 51 1.872 2.130 -4.872 1.00 0.00 C ATOM 720 O GLU A 51 2.599 3.048 -4.504 1.00 0.00 O ATOM 721 CB GLU A 51 1.814 -0.307 -4.814 1.00 0.00 C ATOM 722 CG GLU A 51 2.285 -1.462 -4.017 1.00 0.00 C ATOM 723 CD GLU A 51 3.602 -1.207 -3.313 1.00 0.00 C ATOM 724 OE1 GLU A 51 4.329 -0.282 -3.732 1.00 0.00 O ATOM 725 OE2 GLU A 51 3.908 -1.932 -2.343 1.00 0.00 O ATOM 0 H GLU A 51 -0.264 0.024 -3.636 1.00 0.00 H new ATOM 0 HA GLU A 51 2.220 0.974 -3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.888 -0.580 -5.320 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.548 -0.088 -5.589 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.528 -1.716 -3.275 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.392 -2.327 -4.672 1.00 0.00 H new ATOM 732 N VAL A 52 1.187 2.147 -5.991 1.00 0.00 N ATOM 733 CA VAL A 52 1.339 3.233 -6.958 1.00 0.00 C ATOM 734 C VAL A 52 1.155 4.597 -6.307 1.00 0.00 C ATOM 735 O VAL A 52 1.651 5.607 -6.808 1.00 0.00 O ATOM 736 CB VAL A 52 0.387 3.083 -8.167 1.00 0.00 C ATOM 737 CG1 VAL A 52 -1.057 3.392 -7.792 1.00 0.00 C ATOM 738 CG2 VAL A 52 0.845 3.966 -9.316 1.00 0.00 C ATOM 0 H VAL A 52 0.518 1.427 -6.263 1.00 0.00 H new ATOM 0 HA VAL A 52 2.361 3.165 -7.331 1.00 0.00 H new ATOM 0 HB VAL A 52 0.423 2.042 -8.488 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.694 3.275 -8.669 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.385 2.706 -7.011 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.127 4.417 -7.427 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.164 3.848 -10.159 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.849 5.008 -8.995 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.851 3.676 -9.619 1.00 0.00 H new ATOM 742 N GLN A 53 0.489 4.611 -5.167 1.00 0.00 N ATOM 743 CA GLN A 53 0.262 5.849 -4.433 1.00 0.00 C ATOM 744 C GLN A 53 1.469 6.212 -3.571 1.00 0.00 C ATOM 745 O GLN A 53 1.652 7.372 -3.201 1.00 0.00 O ATOM 746 CB GLN A 53 -0.985 5.734 -3.555 1.00 0.00 C ATOM 747 CG GLN A 53 -2.199 5.189 -4.286 1.00 0.00 C ATOM 748 CD GLN A 53 -3.342 6.184 -4.346 1.00 0.00 C ATOM 749 OE1 GLN A 53 -4.449 5.904 -3.887 1.00 0.00 O ATOM 750 NE2 GLN A 53 -3.076 7.356 -4.913 1.00 0.00 N ATOM 0 H GLN A 53 0.094 3.780 -4.726 1.00 0.00 H new ATOM 0 HA GLN A 53 0.111 6.642 -5.166 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.762 5.087 -2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.226 6.717 -3.152 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.912 4.910 -5.300 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.539 4.280 -3.789 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.143 7.545 -5.280 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.804 8.067 -4.981 1.00 0.00 H new ATOM 757 N THR A 54 2.288 5.214 -3.253 1.00 0.00 N ATOM 758 CA THR A 54 3.479 5.421 -2.432 1.00 0.00 C ATOM 759 C THR A 54 4.270 6.645 -2.888 1.00 0.00 C ATOM 760 O THR A 54 4.149 7.082 -4.033 1.00 0.00 O ATOM 761 CB THR A 54 4.366 4.188 -2.499 1.00 0.00 C ATOM 762 OG1 THR A 54 4.760 3.919 -3.831 1.00 0.00 O ATOM 763 CG2 THR A 54 3.683 2.959 -1.958 1.00 0.00 C ATOM 0 H THR A 54 2.149 4.249 -3.553 1.00 0.00 H new ATOM 0 HA THR A 54 3.154 5.592 -1.406 1.00 0.00 H new ATOM 0 HB THR A 54 5.236 4.412 -1.881 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.964 3.784 -4.387 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.359 2.107 -2.029 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.413 3.122 -0.915 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.783 2.758 -2.539 1.00 0.00 H new ATOM 768 N GLY A 55 5.089 7.186 -1.987 1.00 0.00 N ATOM 769 CA GLY A 55 5.908 8.343 -2.316 1.00 0.00 C ATOM 770 C GLY A 55 5.167 9.387 -3.131 1.00 0.00 C ATOM 771 O GLY A 55 5.743 10.013 -4.021 1.00 0.00 O ATOM 0 H GLY A 55 5.200 6.843 -1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.268 8.799 -1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.785 8.013 -2.872 1.00 0.00 H new ATOM 775 N MET A 56 3.886 9.573 -2.829 1.00 0.00 N ATOM 776 CA MET A 56 3.064 10.543 -3.542 1.00 0.00 C ATOM 777 C MET A 56 3.759 11.898 -3.621 1.00 0.00 C ATOM 778 O MET A 56 3.503 12.685 -4.533 1.00 0.00 O ATOM 779 CB MET A 56 1.706 10.690 -2.852 1.00 0.00 C ATOM 780 CG MET A 56 0.537 10.774 -3.820 1.00 0.00 C ATOM 781 SD MET A 56 -1.061 10.670 -2.992 1.00 0.00 S ATOM 782 CE MET A 56 -0.793 9.268 -1.910 1.00 0.00 C ATOM 0 H MET A 56 3.395 9.064 -2.094 1.00 0.00 H new ATOM 0 HA MET A 56 2.913 10.178 -4.558 1.00 0.00 H new ATOM 0 HB2 MET A 56 1.554 9.842 -2.184 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.718 11.586 -2.232 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.595 11.712 -4.373 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.616 9.968 -4.550 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.677 8.631 -1.914 1.00 0.00 H new ATOM 0 HE2 MET A 56 0.067 8.697 -2.260 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.605 9.621 -0.896 1.00 0.00 H new ATOM 792 N THR A 57 4.643 12.161 -2.665 1.00 0.00 N ATOM 793 CA THR A 57 5.380 13.420 -2.631 1.00 0.00 C ATOM 794 C THR A 57 6.869 13.183 -2.859 1.00 0.00 C ATOM 795 O THR A 57 7.713 13.817 -2.225 1.00 0.00 O ATOM 796 CB THR A 57 5.165 14.124 -1.289 1.00 0.00 C ATOM 797 OG1 THR A 57 3.782 14.317 -1.042 1.00 0.00 O ATOM 798 CG2 THR A 57 5.841 15.473 -1.204 1.00 0.00 C ATOM 0 H THR A 57 4.867 11.520 -1.904 1.00 0.00 H new ATOM 0 HA THR A 57 5.003 14.056 -3.432 1.00 0.00 H new ATOM 0 HB THR A 57 5.612 13.467 -0.543 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.642 15.199 -0.639 1.00 0.00 H new ATOM 0 HG21 THR A 57 5.648 15.916 -0.227 1.00 0.00 H new ATOM 0 HG22 THR A 57 6.915 15.351 -1.341 1.00 0.00 H new ATOM 0 HG23 THR A 57 5.448 16.127 -1.983 1.00 0.00 H new ATOM 803 N GLN A 58 7.185 12.264 -3.767 1.00 0.00 N ATOM 804 CA GLN A 58 8.573 11.943 -4.077 1.00 0.00 C ATOM 805 C GLN A 58 8.886 10.492 -3.728 1.00 0.00 C ATOM 806 O GLN A 58 9.434 9.759 -4.548 1.00 99.99 O ATOM 807 CB GLN A 58 8.857 12.195 -5.559 1.00 0.00 C ATOM 808 CG GLN A 58 7.696 11.832 -6.471 1.00 0.00 C ATOM 809 CD GLN A 58 7.912 12.288 -7.902 1.00 0.00 C ATOM 810 OE1 GLN A 58 8.904 11.927 -8.537 1.00 0.00 O ATOM 811 NE2 GLN A 58 6.982 13.082 -8.416 1.00 0.00 N ATOM 0 H GLN A 58 6.499 11.730 -4.300 1.00 0.00 H new ATOM 0 HA GLN A 58 9.213 12.589 -3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 58 9.103 13.248 -5.699 1.00 0.00 H new ATOM 0 HB3 GLN A 58 9.734 11.620 -5.855 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.551 10.752 -6.456 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.781 12.282 -6.085 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.177 13.355 -7.853 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.072 13.419 -9.374 1.00 0.00 H new TER 818 GLN A 58