USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 Single : A 1 GLY N :NH3+ 171:sc= -0.0696 (180deg=-0.176) USER MOD Single : A 3 HIS : no HD1:sc= -0.0271 X(o=-0.027,f=-0.22) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 6 LYS NZ :NH3+ 140:sc= 1.06 (180deg=0.208) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0693 X(o=-0.069,f=-0.064) USER MOD Single : A 18 ASN : amide:sc= 0.295 K(o=0.29,f=-0.21) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-3.8!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0458) USER MOD Single : A 28 THR OG1 : rot -84:sc= 1.3 USER MOD Single : A 29 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.027) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.660 21.982 -9.713 1.00 32.53 N ATOM 2 CA GLY A 1 -7.930 22.593 -9.364 1.00 12.22 C ATOM 3 C GLY A 1 -8.861 21.629 -8.656 1.00 1.23 C ATOM 4 O GLY A 1 -10.074 21.840 -8.620 1.00 30.12 O ATOM 0 H1 GLY A 1 -6.121 22.627 -10.325 1.00 32.53 H new ATOM 0 H2 GLY A 1 -6.117 21.791 -8.847 1.00 32.53 H new ATOM 0 H3 GLY A 1 -6.831 21.089 -10.218 1.00 32.53 H new ATOM 0 HA2 GLY A 1 -7.751 23.457 -8.724 1.00 12.22 H new ATOM 0 HA3 GLY A 1 -8.413 22.962 -10.269 1.00 12.22 H new ATOM 10 N ILE A 2 -8.294 20.567 -8.093 1.00 12.42 N ATOM 11 CA ILE A 2 -9.083 19.567 -7.384 1.00 3.24 C ATOM 12 C ILE A 2 -8.431 19.192 -6.058 1.00 24.35 C ATOM 13 O ILE A 2 -7.252 18.837 -6.011 1.00 14.01 O ATOM 14 CB ILE A 2 -9.269 18.293 -8.229 1.00 31.10 C ATOM 15 CG1 ILE A 2 -10.075 17.251 -7.451 1.00 22.44 C ATOM 16 CG2 ILE A 2 -7.917 17.727 -8.640 1.00 43.14 C ATOM 17 CD1 ILE A 2 -10.535 16.086 -8.298 1.00 54.54 C ATOM 0 H ILE A 2 -7.292 20.377 -8.114 1.00 12.42 H new ATOM 0 HA ILE A 2 -10.059 20.013 -7.194 1.00 3.24 H new ATOM 0 HB ILE A 2 -9.822 18.552 -9.132 1.00 31.10 H new ATOM 0 HG12 ILE A 2 -9.467 16.874 -6.628 1.00 22.44 H new ATOM 0 HG13 ILE A 2 -10.946 17.734 -7.008 1.00 22.44 H new ATOM 0 HG21 ILE A 2 -8.066 16.827 -9.237 1.00 43.14 H new ATOM 0 HG22 ILE A 2 -7.376 18.468 -9.229 1.00 43.14 H new ATOM 0 HG23 ILE A 2 -7.340 17.481 -7.749 1.00 43.14 H new ATOM 0 HD11 ILE A 2 -11.100 15.388 -7.680 1.00 54.54 H new ATOM 0 HD12 ILE A 2 -11.169 16.451 -9.106 1.00 54.54 H new ATOM 0 HD13 ILE A 2 -9.668 15.578 -8.720 1.00 54.54 H new ATOM 29 N HIS A 3 -9.205 19.272 -4.980 1.00 23.43 N ATOM 30 CA HIS A 3 -8.703 18.939 -3.652 1.00 25.43 C ATOM 31 C HIS A 3 -7.498 19.805 -3.293 1.00 3.23 C ATOM 32 O HIS A 3 -6.508 19.315 -2.748 1.00 10.43 O ATOM 33 CB HIS A 3 -8.322 17.460 -3.583 1.00 33.45 C ATOM 34 CG HIS A 3 -9.500 16.537 -3.567 1.00 5.20 C ATOM 35 ND1 HIS A 3 -10.677 16.833 -2.911 1.00 11.53 N ATOM 36 CD2 HIS A 3 -9.681 15.320 -4.131 1.00 2.21 C ATOM 37 CE1 HIS A 3 -11.530 15.836 -3.071 1.00 13.30 C ATOM 38 NE2 HIS A 3 -10.949 14.905 -3.809 1.00 44.34 N ATOM 0 H HIS A 3 -10.182 19.564 -5.000 1.00 23.43 H new ATOM 0 HA HIS A 3 -9.497 19.135 -2.931 1.00 25.43 H new ATOM 0 HB2 HIS A 3 -7.691 17.216 -4.438 1.00 33.45 H new ATOM 0 HB3 HIS A 3 -7.725 17.289 -2.687 1.00 33.45 H new ATOM 0 HD2 HIS A 3 -8.961 14.776 -4.725 1.00 2.21 H new ATOM 0 HE1 HIS A 3 -12.531 15.790 -2.668 1.00 13.30 H new ATOM 0 HE2 HIS A 3 -11.374 14.022 -4.093 1.00 44.34 H new ATOM 46 N LYS A 4 -7.589 21.093 -3.602 1.00 71.12 N ATOM 47 CA LYS A 4 -6.508 22.027 -3.313 1.00 60.25 C ATOM 48 C LYS A 4 -6.911 23.001 -2.209 1.00 23.34 C ATOM 49 O LYS A 4 -6.148 23.241 -1.273 1.00 43.14 O ATOM 50 CB LYS A 4 -6.125 22.803 -4.575 1.00 32.02 C ATOM 51 CG LYS A 4 -4.666 23.227 -4.609 1.00 14.33 C ATOM 52 CD LYS A 4 -4.446 24.394 -5.557 1.00 44.54 C ATOM 53 CE LYS A 4 -4.158 23.917 -6.972 1.00 14.04 C ATOM 54 NZ LYS A 4 -3.932 25.054 -7.907 1.00 3.24 N ATOM 0 H LYS A 4 -8.401 21.515 -4.053 1.00 71.12 H new ATOM 0 HA LYS A 4 -5.647 21.452 -2.971 1.00 60.25 H new ATOM 0 HB2 LYS A 4 -6.336 22.186 -5.449 1.00 32.02 H new ATOM 0 HB3 LYS A 4 -6.754 23.690 -4.651 1.00 32.02 H new ATOM 0 HG2 LYS A 4 -4.344 23.506 -3.606 1.00 14.33 H new ATOM 0 HG3 LYS A 4 -4.048 22.384 -4.919 1.00 14.33 H new ATOM 0 HD2 LYS A 4 -5.329 25.033 -5.560 1.00 44.54 H new ATOM 0 HD3 LYS A 4 -3.614 25.002 -5.201 1.00 44.54 H new ATOM 0 HE2 LYS A 4 -3.279 23.272 -6.966 1.00 14.04 H new ATOM 0 HE3 LYS A 4 -4.993 23.314 -7.329 1.00 14.04 H new ATOM 0 HZ1 LYS A 4 -3.739 24.686 -8.860 1.00 3.24 H new ATOM 0 HZ2 LYS A 4 -4.780 25.656 -7.933 1.00 3.24 H new ATOM 0 HZ3 LYS A 4 -3.119 25.615 -7.581 1.00 3.24 H new ATOM 68 N GLN A 5 -8.113 23.555 -2.325 1.00 74.30 N ATOM 69 CA GLN A 5 -8.616 24.501 -1.336 1.00 12.23 C ATOM 70 C GLN A 5 -9.313 23.772 -0.191 1.00 63.24 C ATOM 71 O GLN A 5 -10.254 23.009 -0.408 1.00 71.33 O ATOM 72 CB GLN A 5 -9.582 25.490 -1.990 1.00 45.34 C ATOM 73 CG GLN A 5 -9.011 26.176 -3.221 1.00 1.03 C ATOM 74 CD GLN A 5 -9.670 27.511 -3.505 1.00 1.14 C ATOM 75 OE1 GLN A 5 -10.885 27.659 -3.364 1.00 1.23 O ATOM 76 NE2 GLN A 5 -8.871 28.492 -3.907 1.00 1.21 N ATOM 0 H GLN A 5 -8.756 23.365 -3.093 1.00 74.30 H new ATOM 0 HA GLN A 5 -7.766 25.050 -0.930 1.00 12.23 H new ATOM 0 HB2 GLN A 5 -10.495 24.963 -2.269 1.00 45.34 H new ATOM 0 HB3 GLN A 5 -9.862 26.248 -1.259 1.00 45.34 H new ATOM 0 HG2 GLN A 5 -7.940 26.326 -3.084 1.00 1.03 H new ATOM 0 HG3 GLN A 5 -9.134 25.524 -4.085 1.00 1.03 H new ATOM 0 HE21 GLN A 5 -7.870 28.325 -4.010 1.00 1.21 H new ATOM 0 HE22 GLN A 5 -9.258 29.413 -4.113 1.00 1.21 H new ATOM 85 N LYS A 6 -8.845 24.013 1.028 1.00 23.22 N ATOM 86 CA LYS A 6 -9.423 23.381 2.209 1.00 42.33 C ATOM 87 C LYS A 6 -9.650 24.404 3.317 1.00 42.31 C ATOM 88 O LYS A 6 -9.352 25.587 3.153 1.00 52.11 O ATOM 89 CB LYS A 6 -8.509 22.263 2.713 1.00 14.24 C ATOM 90 CG LYS A 6 -8.620 20.979 1.908 1.00 11.32 C ATOM 91 CD LYS A 6 -7.686 20.989 0.710 1.00 14.40 C ATOM 92 CE LYS A 6 -6.314 20.438 1.067 1.00 75.35 C ATOM 93 NZ LYS A 6 -5.267 20.893 0.111 1.00 71.34 N ATOM 0 H LYS A 6 -8.066 24.642 1.225 1.00 23.22 H new ATOM 0 HA LYS A 6 -10.386 22.956 1.928 1.00 42.33 H new ATOM 0 HB2 LYS A 6 -7.476 22.610 2.688 1.00 14.24 H new ATOM 0 HB3 LYS A 6 -8.749 22.051 3.755 1.00 14.24 H new ATOM 0 HG2 LYS A 6 -8.385 20.127 2.546 1.00 11.32 H new ATOM 0 HG3 LYS A 6 -9.648 20.849 1.568 1.00 11.32 H new ATOM 0 HD2 LYS A 6 -8.119 20.395 -0.095 1.00 14.40 H new ATOM 0 HD3 LYS A 6 -7.584 22.008 0.336 1.00 14.40 H new ATOM 0 HE2 LYS A 6 -6.047 20.754 2.075 1.00 75.35 H new ATOM 0 HE3 LYS A 6 -6.351 19.349 1.074 1.00 75.35 H new ATOM 0 HZ1 LYS A 6 -4.396 21.119 0.632 1.00 71.34 H new ATOM 0 HZ2 LYS A 6 -5.073 20.137 -0.577 1.00 71.34 H new ATOM 0 HZ3 LYS A 6 -5.600 21.741 -0.391 1.00 71.34 H new ATOM 107 N GLU A 7 -10.178 23.940 4.446 1.00 53.42 N ATOM 108 CA GLU A 7 -10.444 24.816 5.581 1.00 14.05 C ATOM 109 C GLU A 7 -9.159 25.115 6.349 1.00 43.34 C ATOM 110 O GLU A 7 -8.732 26.266 6.443 1.00 74.41 O ATOM 111 CB GLU A 7 -11.473 24.178 6.516 1.00 41.12 C ATOM 112 CG GLU A 7 -12.902 24.276 6.006 1.00 61.23 C ATOM 113 CD GLU A 7 -13.902 23.629 6.944 1.00 13.13 C ATOM 114 OE1 GLU A 7 -14.401 24.325 7.853 1.00 34.11 O ATOM 115 OE2 GLU A 7 -14.185 22.425 6.768 1.00 40.34 O ATOM 0 H GLU A 7 -10.430 22.963 4.599 1.00 53.42 H new ATOM 0 HA GLU A 7 -10.845 25.754 5.198 1.00 14.05 H new ATOM 0 HB2 GLU A 7 -11.219 23.128 6.660 1.00 41.12 H new ATOM 0 HB3 GLU A 7 -11.411 24.658 7.493 1.00 41.12 H new ATOM 0 HG2 GLU A 7 -13.164 25.325 5.869 1.00 61.23 H new ATOM 0 HG3 GLU A 7 -12.968 23.801 5.027 1.00 61.23 H new ATOM 122 N LYS A 8 -8.550 24.071 6.899 1.00 2.45 N ATOM 123 CA LYS A 8 -7.315 24.219 7.660 1.00 71.44 C ATOM 124 C LYS A 8 -6.243 24.913 6.826 1.00 22.34 C ATOM 125 O LYS A 8 -6.372 25.034 5.607 1.00 2.23 O ATOM 126 CB LYS A 8 -6.809 22.851 8.124 1.00 12.41 C ATOM 127 CG LYS A 8 -7.740 22.159 9.105 1.00 23.20 C ATOM 128 CD LYS A 8 -7.581 20.650 9.055 1.00 11.03 C ATOM 129 CE LYS A 8 -8.659 19.949 9.867 1.00 55.50 C ATOM 130 NZ LYS A 8 -8.331 18.515 10.105 1.00 10.02 N ATOM 0 H LYS A 8 -8.891 23.112 6.832 1.00 2.45 H new ATOM 0 HA LYS A 8 -7.528 24.835 8.533 1.00 71.44 H new ATOM 0 HB2 LYS A 8 -6.670 22.210 7.254 1.00 12.41 H new ATOM 0 HB3 LYS A 8 -5.831 22.973 8.589 1.00 12.41 H new ATOM 0 HG2 LYS A 8 -7.535 22.514 10.115 1.00 23.20 H new ATOM 0 HG3 LYS A 8 -8.772 22.425 8.877 1.00 23.20 H new ATOM 0 HD2 LYS A 8 -7.627 20.312 8.020 1.00 11.03 H new ATOM 0 HD3 LYS A 8 -6.598 20.374 9.437 1.00 11.03 H new ATOM 0 HE2 LYS A 8 -8.781 20.457 10.824 1.00 55.50 H new ATOM 0 HE3 LYS A 8 -9.612 20.021 9.344 1.00 55.50 H new ATOM 0 HZ1 LYS A 8 -9.090 18.073 10.662 1.00 10.02 H new ATOM 0 HZ2 LYS A 8 -8.239 18.024 9.193 1.00 10.02 H new ATOM 0 HZ3 LYS A 8 -7.434 18.446 10.627 1.00 10.02 H new ATOM 144 N SER A 9 -5.183 25.364 7.489 1.00 63.32 N ATOM 145 CA SER A 9 -4.089 26.048 6.809 1.00 22.14 C ATOM 146 C SER A 9 -3.446 25.140 5.765 1.00 12.45 C ATOM 147 O SER A 9 -3.405 25.470 4.580 1.00 44.11 O ATOM 148 CB SER A 9 -3.036 26.505 7.821 1.00 50.31 C ATOM 149 OG SER A 9 -1.762 26.627 7.213 1.00 13.41 O ATOM 0 H SER A 9 -5.058 25.268 8.497 1.00 63.32 H new ATOM 0 HA SER A 9 -4.499 26.922 6.303 1.00 22.14 H new ATOM 0 HB2 SER A 9 -3.331 27.463 8.250 1.00 50.31 H new ATOM 0 HB3 SER A 9 -2.983 25.791 8.643 1.00 50.31 H new ATOM 0 HG SER A 9 -1.108 26.922 7.881 1.00 13.41 H new ATOM 155 N ARG A 10 -2.946 23.993 6.215 1.00 71.10 N ATOM 156 CA ARG A 10 -2.305 23.037 5.322 1.00 31.14 C ATOM 157 C ARG A 10 -2.275 21.645 5.947 1.00 73.22 C ATOM 158 O ARG A 10 -2.155 21.502 7.164 1.00 35.25 O ATOM 159 CB ARG A 10 -0.881 23.490 4.992 1.00 70.30 C ATOM 160 CG ARG A 10 -0.001 23.674 6.218 1.00 31.13 C ATOM 161 CD ARG A 10 0.811 22.423 6.513 1.00 15.31 C ATOM 162 NE ARG A 10 1.059 22.255 7.943 1.00 70.33 N ATOM 163 CZ ARG A 10 1.951 21.405 8.439 1.00 52.13 C ATOM 164 NH1 ARG A 10 2.677 20.650 7.626 1.00 53.54 N ATOM 165 NH2 ARG A 10 2.119 21.310 9.752 1.00 11.52 N ATOM 0 H ARG A 10 -2.973 23.704 7.193 1.00 71.10 H new ATOM 0 HA ARG A 10 -2.887 22.991 4.402 1.00 31.14 H new ATOM 0 HB2 ARG A 10 -0.420 22.757 4.331 1.00 70.30 H new ATOM 0 HB3 ARG A 10 -0.926 24.431 4.443 1.00 70.30 H new ATOM 0 HG2 ARG A 10 0.672 24.517 6.061 1.00 31.13 H new ATOM 0 HG3 ARG A 10 -0.622 23.918 7.080 1.00 31.13 H new ATOM 0 HD2 ARG A 10 0.282 21.549 6.132 1.00 15.31 H new ATOM 0 HD3 ARG A 10 1.763 22.475 5.984 1.00 15.31 H new ATOM 0 HE ARG A 10 0.518 22.821 8.596 1.00 70.33 H new ATOM 0 HH11 ARG A 10 2.551 20.721 6.616 1.00 53.54 H new ATOM 0 HH12 ARG A 10 3.361 19.998 8.010 1.00 53.54 H new ATOM 0 HH21 ARG A 10 1.563 21.890 10.381 1.00 11.52 H new ATOM 0 HH22 ARG A 10 2.804 20.657 10.133 1.00 11.52 H new ATOM 179 N LEU A 11 -2.384 20.623 5.105 1.00 11.31 N ATOM 180 CA LEU A 11 -2.371 19.241 5.574 1.00 63.23 C ATOM 181 C LEU A 11 -1.197 18.474 4.974 1.00 32.42 C ATOM 182 O LEU A 11 -1.246 17.252 4.839 1.00 42.33 O ATOM 183 CB LEU A 11 -3.686 18.546 5.216 1.00 73.32 C ATOM 184 CG LEU A 11 -4.267 18.880 3.841 1.00 15.04 C ATOM 185 CD1 LEU A 11 -3.388 18.310 2.737 1.00 24.22 C ATOM 186 CD2 LEU A 11 -5.687 18.349 3.720 1.00 51.44 C ATOM 0 H LEU A 11 -2.482 20.725 4.095 1.00 11.31 H new ATOM 0 HA LEU A 11 -2.258 19.253 6.658 1.00 63.23 H new ATOM 0 HB2 LEU A 11 -3.531 17.468 5.271 1.00 73.32 H new ATOM 0 HB3 LEU A 11 -4.427 18.801 5.974 1.00 73.32 H new ATOM 0 HG LEU A 11 -4.294 19.964 3.733 1.00 15.04 H new ATOM 0 HD11 LEU A 11 -3.817 18.558 1.766 1.00 24.22 H new ATOM 0 HD12 LEU A 11 -2.388 18.737 2.811 1.00 24.22 H new ATOM 0 HD13 LEU A 11 -3.329 17.227 2.842 1.00 24.22 H new ATOM 0 HD21 LEU A 11 -6.085 18.595 2.736 1.00 51.44 H new ATOM 0 HD22 LEU A 11 -5.683 17.267 3.849 1.00 51.44 H new ATOM 0 HD23 LEU A 11 -6.312 18.804 4.488 1.00 51.44 H new ATOM 198 N GLN A 12 -0.142 19.200 4.619 1.00 4.31 N ATOM 199 CA GLN A 12 1.045 18.587 4.036 1.00 72.44 C ATOM 200 C GLN A 12 1.491 17.379 4.851 1.00 22.24 C ATOM 201 O GLN A 12 1.613 16.272 4.326 1.00 60.14 O ATOM 202 CB GLN A 12 2.182 19.607 3.949 1.00 1.14 C ATOM 203 CG GLN A 12 2.206 20.383 2.642 1.00 45.34 C ATOM 204 CD GLN A 12 2.641 19.532 1.466 1.00 22.42 C ATOM 205 OE1 GLN A 12 3.826 19.240 1.301 1.00 73.11 O ATOM 206 NE2 GLN A 12 1.683 19.129 0.640 1.00 25.11 N ATOM 0 H GLN A 12 -0.085 20.213 4.725 1.00 4.31 H new ATOM 0 HA GLN A 12 0.791 18.250 3.031 1.00 72.44 H new ATOM 0 HB2 GLN A 12 2.092 20.310 4.777 1.00 1.14 H new ATOM 0 HB3 GLN A 12 3.133 19.089 4.072 1.00 1.14 H new ATOM 0 HG2 GLN A 12 1.213 20.787 2.446 1.00 45.34 H new ATOM 0 HG3 GLN A 12 2.882 21.232 2.741 1.00 45.34 H new ATOM 0 HE21 GLN A 12 0.714 19.394 0.815 1.00 25.11 H new ATOM 0 HE22 GLN A 12 1.916 18.554 -0.170 1.00 25.11 H new ATOM 215 N GLY A 13 1.735 17.598 6.140 1.00 50.21 N ATOM 216 CA GLY A 13 2.165 16.517 7.009 1.00 74.14 C ATOM 217 C GLY A 13 1.307 15.277 6.860 1.00 51.35 C ATOM 218 O GLY A 13 1.792 14.156 7.005 1.00 33.13 O ATOM 0 H GLY A 13 1.643 18.505 6.598 1.00 50.21 H new ATOM 0 HA2 GLY A 13 3.202 16.266 6.786 1.00 74.14 H new ATOM 0 HA3 GLY A 13 2.134 16.854 8.045 1.00 74.14 H new ATOM 222 N GLY A 14 0.024 15.477 6.570 1.00 11.10 N ATOM 223 CA GLY A 14 -0.884 14.356 6.408 1.00 72.44 C ATOM 224 C GLY A 14 -0.322 13.283 5.497 1.00 13.54 C ATOM 225 O GLY A 14 -0.606 12.098 5.674 1.00 42.21 O ATOM 0 H GLY A 14 -0.402 16.395 6.444 1.00 11.10 H new ATOM 0 HA2 GLY A 14 -1.100 13.923 7.385 1.00 72.44 H new ATOM 0 HA3 GLY A 14 -1.830 14.714 6.002 1.00 72.44 H new ATOM 229 N VAL A 15 0.475 13.696 4.518 1.00 65.51 N ATOM 230 CA VAL A 15 1.078 12.762 3.576 1.00 14.04 C ATOM 231 C VAL A 15 1.715 11.582 4.303 1.00 63.42 C ATOM 232 O VAL A 15 1.711 10.456 3.805 1.00 31.51 O ATOM 233 CB VAL A 15 2.144 13.451 2.705 1.00 14.01 C ATOM 234 CG1 VAL A 15 1.516 14.553 1.864 1.00 31.52 C ATOM 235 CG2 VAL A 15 3.264 14.004 3.573 1.00 35.42 C ATOM 0 H VAL A 15 0.719 14.673 4.356 1.00 65.51 H new ATOM 0 HA VAL A 15 0.276 12.399 2.934 1.00 14.04 H new ATOM 0 HB VAL A 15 2.571 12.710 2.029 1.00 14.01 H new ATOM 0 HG11 VAL A 15 2.285 15.029 1.255 1.00 31.52 H new ATOM 0 HG12 VAL A 15 0.752 14.125 1.215 1.00 31.52 H new ATOM 0 HG13 VAL A 15 1.061 15.296 2.519 1.00 31.52 H new ATOM 0 HG21 VAL A 15 4.009 14.488 2.941 1.00 35.42 H new ATOM 0 HG22 VAL A 15 2.855 14.732 4.274 1.00 35.42 H new ATOM 0 HG23 VAL A 15 3.731 13.190 4.126 1.00 35.42 H new ATOM 245 N LEU A 16 2.263 11.849 5.483 1.00 3.22 N ATOM 246 CA LEU A 16 2.905 10.810 6.281 1.00 51.31 C ATOM 247 C LEU A 16 2.015 9.576 6.385 1.00 32.22 C ATOM 248 O LEU A 16 2.505 8.448 6.454 1.00 62.34 O ATOM 249 CB LEU A 16 3.227 11.339 7.680 1.00 63.42 C ATOM 250 CG LEU A 16 4.612 10.991 8.227 1.00 2.22 C ATOM 251 CD1 LEU A 16 4.753 9.487 8.401 1.00 32.42 C ATOM 252 CD2 LEU A 16 5.699 11.528 7.308 1.00 30.22 C ATOM 0 H LEU A 16 2.276 12.776 5.909 1.00 3.22 H new ATOM 0 HA LEU A 16 3.833 10.526 5.784 1.00 51.31 H new ATOM 0 HB2 LEU A 16 3.125 12.424 7.669 1.00 63.42 H new ATOM 0 HB3 LEU A 16 2.478 10.956 8.373 1.00 63.42 H new ATOM 0 HG LEU A 16 4.725 11.462 9.203 1.00 2.22 H new ATOM 0 HD11 LEU A 16 5.745 9.257 8.791 1.00 32.42 H new ATOM 0 HD12 LEU A 16 3.996 9.129 9.099 1.00 32.42 H new ATOM 0 HD13 LEU A 16 4.619 8.995 7.438 1.00 32.42 H new ATOM 0 HD21 LEU A 16 6.678 11.271 7.713 1.00 30.22 H new ATOM 0 HD22 LEU A 16 5.589 11.087 6.318 1.00 30.22 H new ATOM 0 HD23 LEU A 16 5.610 12.612 7.234 1.00 30.22 H new ATOM 264 N VAL A 17 0.705 9.795 6.392 1.00 44.21 N ATOM 265 CA VAL A 17 -0.254 8.701 6.483 1.00 22.13 C ATOM 266 C VAL A 17 0.081 7.593 5.491 1.00 1.24 C ATOM 267 O VAL A 17 -0.120 6.412 5.772 1.00 2.41 O ATOM 268 CB VAL A 17 -1.691 9.190 6.224 1.00 44.34 C ATOM 269 CG1 VAL A 17 -2.657 8.015 6.186 1.00 61.23 C ATOM 270 CG2 VAL A 17 -2.109 10.200 7.283 1.00 52.43 C ATOM 0 H VAL A 17 0.283 10.722 6.336 1.00 44.21 H new ATOM 0 HA VAL A 17 -0.190 8.308 7.498 1.00 22.13 H new ATOM 0 HB VAL A 17 -1.718 9.683 5.252 1.00 44.34 H new ATOM 0 HG11 VAL A 17 -3.667 8.380 6.002 1.00 61.23 H new ATOM 0 HG12 VAL A 17 -2.367 7.331 5.388 1.00 61.23 H new ATOM 0 HG13 VAL A 17 -2.629 7.490 7.141 1.00 61.23 H new ATOM 0 HG21 VAL A 17 -3.127 10.535 7.085 1.00 52.43 H new ATOM 0 HG22 VAL A 17 -2.066 9.734 8.267 1.00 52.43 H new ATOM 0 HG23 VAL A 17 -1.434 11.055 7.257 1.00 52.43 H new ATOM 280 N ASN A 18 0.593 7.983 4.329 1.00 74.22 N ATOM 281 CA ASN A 18 0.956 7.022 3.293 1.00 52.52 C ATOM 282 C ASN A 18 1.796 5.889 3.872 1.00 31.03 C ATOM 283 O ASN A 18 1.718 4.750 3.416 1.00 14.43 O ATOM 284 CB ASN A 18 1.725 7.719 2.169 1.00 31.41 C ATOM 285 CG ASN A 18 3.218 7.764 2.431 1.00 31.04 C ATOM 286 OD1 ASN A 18 4.003 7.130 1.726 1.00 61.53 O ATOM 287 ND2 ASN A 18 3.618 8.515 3.452 1.00 53.44 N ATOM 0 H ASN A 18 0.766 8.957 4.080 1.00 74.22 H new ATOM 0 HA ASN A 18 0.037 6.598 2.888 1.00 52.52 H new ATOM 0 HB2 ASN A 18 1.539 7.199 1.229 1.00 31.41 H new ATOM 0 HB3 ASN A 18 1.349 8.735 2.051 1.00 31.41 H new ATOM 0 HD21 ASN A 18 4.610 8.582 3.677 1.00 53.44 H new ATOM 0 HD22 ASN A 18 2.932 9.024 4.010 1.00 53.44 H new ATOM 294 N GLU A 19 2.599 6.211 4.883 1.00 75.34 N ATOM 295 CA GLU A 19 3.455 5.219 5.524 1.00 43.43 C ATOM 296 C GLU A 19 2.664 3.960 5.865 1.00 11.03 C ATOM 297 O GLU A 19 3.224 2.865 5.942 1.00 72.24 O ATOM 298 CB GLU A 19 4.082 5.800 6.792 1.00 3.12 C ATOM 299 CG GLU A 19 3.211 5.647 8.028 1.00 20.10 C ATOM 300 CD GLU A 19 3.588 6.617 9.131 1.00 21.21 C ATOM 301 OE1 GLU A 19 4.794 6.729 9.435 1.00 42.51 O ATOM 302 OE2 GLU A 19 2.677 7.265 9.690 1.00 34.44 O ATOM 0 H GLU A 19 2.674 7.150 5.275 1.00 75.34 H new ATOM 0 HA GLU A 19 4.247 4.952 4.825 1.00 43.43 H new ATOM 0 HB2 GLU A 19 5.040 5.311 6.970 1.00 3.12 H new ATOM 0 HB3 GLU A 19 4.289 6.858 6.633 1.00 3.12 H new ATOM 0 HG2 GLU A 19 2.167 5.802 7.754 1.00 20.10 H new ATOM 0 HG3 GLU A 19 3.294 4.627 8.402 1.00 20.10 H new ATOM 309 N ILE A 20 1.361 4.122 6.071 1.00 73.44 N ATOM 310 CA ILE A 20 0.495 2.999 6.403 1.00 0.24 C ATOM 311 C ILE A 20 0.748 1.815 5.475 1.00 65.40 C ATOM 312 O ILE A 20 0.777 0.664 5.913 1.00 12.30 O ATOM 313 CB ILE A 20 -0.992 3.391 6.321 1.00 4.33 C ATOM 314 CG1 ILE A 20 -1.877 2.211 6.728 1.00 5.13 C ATOM 315 CG2 ILE A 20 -1.339 3.861 4.917 1.00 52.23 C ATOM 316 CD1 ILE A 20 -2.594 2.419 8.044 1.00 1.02 C ATOM 0 H ILE A 20 0.882 5.021 6.014 1.00 73.44 H new ATOM 0 HA ILE A 20 0.731 2.712 7.428 1.00 0.24 H new ATOM 0 HB ILE A 20 -1.174 4.213 7.014 1.00 4.33 H new ATOM 0 HG12 ILE A 20 -2.615 2.034 5.946 1.00 5.13 H new ATOM 0 HG13 ILE A 20 -1.263 1.313 6.796 1.00 5.13 H new ATOM 0 HG21 ILE A 20 -2.393 4.134 4.875 1.00 52.23 H new ATOM 0 HG22 ILE A 20 -0.729 4.728 4.662 1.00 52.23 H new ATOM 0 HG23 ILE A 20 -1.144 3.058 4.206 1.00 52.23 H new ATOM 0 HD11 ILE A 20 -3.203 1.543 8.269 1.00 1.02 H new ATOM 0 HD12 ILE A 20 -1.862 2.566 8.838 1.00 1.02 H new ATOM 0 HD13 ILE A 20 -3.235 3.298 7.974 1.00 1.02 H new ATOM 328 N LEU A 21 0.933 2.106 4.192 1.00 34.43 N ATOM 329 CA LEU A 21 1.187 1.066 3.201 1.00 33.14 C ATOM 330 C LEU A 21 2.304 0.135 3.663 1.00 15.31 C ATOM 331 O LEU A 21 2.191 -1.086 3.554 1.00 24.45 O ATOM 332 CB LEU A 21 1.555 1.695 1.856 1.00 34.03 C ATOM 333 CG LEU A 21 2.819 2.554 1.840 1.00 62.42 C ATOM 334 CD1 LEU A 21 4.026 1.722 1.433 1.00 52.04 C ATOM 335 CD2 LEU A 21 2.646 3.740 0.903 1.00 41.12 C ATOM 0 H LEU A 21 0.912 3.053 3.814 1.00 34.43 H new ATOM 0 HA LEU A 21 0.276 0.480 3.084 1.00 33.14 H new ATOM 0 HB2 LEU A 21 1.674 0.896 1.124 1.00 34.03 H new ATOM 0 HB3 LEU A 21 0.718 2.309 1.524 1.00 34.03 H new ATOM 0 HG LEU A 21 2.989 2.934 2.847 1.00 62.42 H new ATOM 0 HD11 LEU A 21 4.916 2.351 1.427 1.00 52.04 H new ATOM 0 HD12 LEU A 21 4.162 0.907 2.143 1.00 52.04 H new ATOM 0 HD13 LEU A 21 3.866 1.311 0.436 1.00 52.04 H new ATOM 0 HD21 LEU A 21 3.556 4.340 0.904 1.00 41.12 H new ATOM 0 HD22 LEU A 21 2.450 3.380 -0.107 1.00 41.12 H new ATOM 0 HD23 LEU A 21 1.808 4.350 1.240 1.00 41.12 H new ATOM 347 N ASN A 22 3.379 0.720 4.179 1.00 23.13 N ATOM 348 CA ASN A 22 4.516 -0.058 4.659 1.00 23.11 C ATOM 349 C ASN A 22 4.060 -1.152 5.620 1.00 61.34 C ATOM 350 O ASN A 22 4.175 -2.342 5.323 1.00 65.52 O ATOM 351 CB ASN A 22 5.530 0.855 5.352 1.00 44.23 C ATOM 352 CG ASN A 22 6.863 0.890 4.631 1.00 3.03 C ATOM 353 OD1 ASN A 22 7.564 -0.119 4.550 1.00 51.31 O ATOM 354 ND2 ASN A 22 7.222 2.056 4.105 1.00 4.33 N ATOM 0 H ASN A 22 3.487 1.730 4.276 1.00 23.13 H new ATOM 0 HA ASN A 22 4.991 -0.529 3.798 1.00 23.11 H new ATOM 0 HB2 ASN A 22 5.125 1.865 5.410 1.00 44.23 H new ATOM 0 HB3 ASN A 22 5.683 0.513 6.376 1.00 44.23 H new ATOM 0 HD21 ASN A 22 8.110 2.140 3.610 1.00 4.33 H new ATOM 0 HD22 ASN A 22 6.610 2.867 4.196 1.00 4.33 H new ATOM 361 N HIS A 23 3.541 -0.741 6.773 1.00 73.22 N ATOM 362 CA HIS A 23 3.066 -1.685 7.777 1.00 13.14 C ATOM 363 C HIS A 23 2.097 -2.690 7.163 1.00 55.35 C ATOM 364 O HIS A 23 2.130 -3.877 7.486 1.00 72.41 O ATOM 365 CB HIS A 23 2.387 -0.941 8.927 1.00 62.21 C ATOM 366 CG HIS A 23 0.899 -1.103 8.949 1.00 51.44 C ATOM 367 ND1 HIS A 23 0.035 -0.202 8.363 1.00 12.52 N ATOM 368 CD2 HIS A 23 0.120 -2.070 9.490 1.00 33.35 C ATOM 369 CE1 HIS A 23 -1.210 -0.608 8.544 1.00 73.43 C ATOM 370 NE2 HIS A 23 -1.185 -1.739 9.224 1.00 22.20 N ATOM 0 H HIS A 23 3.439 0.240 7.035 1.00 73.22 H new ATOM 0 HA HIS A 23 3.928 -2.228 8.165 1.00 13.14 H new ATOM 0 HB2 HIS A 23 2.797 -1.298 9.872 1.00 62.21 H new ATOM 0 HB3 HIS A 23 2.628 0.120 8.855 1.00 62.21 H new ATOM 0 HD1 HIS A 23 0.313 0.645 7.867 1.00 12.52 H new ATOM 0 HD2 HIS A 23 0.462 -2.940 10.030 1.00 33.35 H new ATOM 0 HE1 HIS A 23 -2.097 -0.100 8.195 1.00 73.43 H new ATOM 378 N MET A 24 1.233 -2.206 6.276 1.00 1.01 N ATOM 379 CA MET A 24 0.254 -3.062 5.617 1.00 35.11 C ATOM 380 C MET A 24 0.926 -4.290 5.011 1.00 32.22 C ATOM 381 O MET A 24 0.323 -5.360 4.921 1.00 21.33 O ATOM 382 CB MET A 24 -0.487 -2.283 4.528 1.00 63.33 C ATOM 383 CG MET A 24 -1.969 -2.104 4.810 1.00 4.14 C ATOM 384 SD MET A 24 -2.998 -3.245 3.865 1.00 63.12 S ATOM 385 CE MET A 24 -4.600 -2.456 4.011 1.00 25.24 C ATOM 0 H MET A 24 1.191 -1.226 5.997 1.00 1.01 H new ATOM 0 HA MET A 24 -0.463 -3.395 6.367 1.00 35.11 H new ATOM 0 HB2 MET A 24 -0.026 -1.302 4.417 1.00 63.33 H new ATOM 0 HB3 MET A 24 -0.367 -2.801 3.577 1.00 63.33 H new ATOM 0 HG2 MET A 24 -2.153 -2.251 5.874 1.00 4.14 H new ATOM 0 HG3 MET A 24 -2.259 -1.080 4.575 1.00 4.14 H new ATOM 0 HE1 MET A 24 -5.346 -3.045 3.476 1.00 25.24 H new ATOM 0 HE2 MET A 24 -4.878 -2.388 5.063 1.00 25.24 H new ATOM 0 HE3 MET A 24 -4.553 -1.455 3.583 1.00 25.24 H new ATOM 395 N LYS A 25 2.178 -4.129 4.596 1.00 24.24 N ATOM 396 CA LYS A 25 2.933 -5.224 4.000 1.00 33.45 C ATOM 397 C LYS A 25 2.831 -6.484 4.853 1.00 13.01 C ATOM 398 O LYS A 25 2.834 -7.600 4.332 1.00 72.12 O ATOM 399 CB LYS A 25 4.402 -4.826 3.833 1.00 73.12 C ATOM 400 CG LYS A 25 5.187 -5.761 2.928 1.00 43.01 C ATOM 401 CD LYS A 25 4.807 -5.572 1.468 1.00 62.42 C ATOM 402 CE LYS A 25 5.438 -4.316 0.887 1.00 32.32 C ATOM 403 NZ LYS A 25 6.893 -4.496 0.624 1.00 12.55 N ATOM 0 H LYS A 25 2.691 -3.250 4.662 1.00 24.24 H new ATOM 0 HA LYS A 25 2.506 -5.435 3.020 1.00 33.45 H new ATOM 0 HB2 LYS A 25 4.452 -3.815 3.428 1.00 73.12 H new ATOM 0 HB3 LYS A 25 4.876 -4.800 4.814 1.00 73.12 H new ATOM 0 HG2 LYS A 25 6.254 -5.580 3.054 1.00 43.01 H new ATOM 0 HG3 LYS A 25 5.002 -6.794 3.222 1.00 43.01 H new ATOM 0 HD2 LYS A 25 5.126 -6.441 0.892 1.00 62.42 H new ATOM 0 HD3 LYS A 25 3.722 -5.511 1.378 1.00 62.42 H new ATOM 0 HE2 LYS A 25 4.931 -4.051 -0.041 1.00 32.32 H new ATOM 0 HE3 LYS A 25 5.294 -3.485 1.577 1.00 32.32 H new ATOM 0 HZ1 LYS A 25 7.250 -3.687 0.077 1.00 12.55 H new ATOM 0 HZ2 LYS A 25 7.404 -4.555 1.528 1.00 12.55 H new ATOM 0 HZ3 LYS A 25 7.042 -5.372 0.084 1.00 12.55 H new ATOM 417 N ARG A 26 2.740 -6.299 6.165 1.00 45.02 N ATOM 418 CA ARG A 26 2.636 -7.421 7.091 1.00 33.22 C ATOM 419 C ARG A 26 1.548 -8.393 6.646 1.00 42.44 C ATOM 420 O ARG A 26 1.649 -9.599 6.869 1.00 64.42 O ATOM 421 CB ARG A 26 2.339 -6.918 8.505 1.00 13.34 C ATOM 422 CG ARG A 26 3.107 -7.658 9.588 1.00 62.13 C ATOM 423 CD ARG A 26 2.410 -7.552 10.935 1.00 14.53 C ATOM 424 NE ARG A 26 3.361 -7.446 12.037 1.00 21.32 N ATOM 425 CZ ARG A 26 4.104 -6.368 12.265 1.00 2.11 C ATOM 426 NH1 ARG A 26 4.004 -5.310 11.472 1.00 41.13 N ATOM 427 NH2 ARG A 26 4.947 -6.346 13.289 1.00 31.42 N ATOM 0 H ARG A 26 2.736 -5.382 6.612 1.00 45.02 H new ATOM 0 HA ARG A 26 3.591 -7.947 7.094 1.00 33.22 H new ATOM 0 HB2 ARG A 26 2.579 -5.856 8.562 1.00 13.34 H new ATOM 0 HB3 ARG A 26 1.271 -7.014 8.699 1.00 13.34 H new ATOM 0 HG2 ARG A 26 3.209 -8.707 9.311 1.00 62.13 H new ATOM 0 HG3 ARG A 26 4.115 -7.249 9.665 1.00 62.13 H new ATOM 0 HD2 ARG A 26 1.755 -6.681 10.937 1.00 14.53 H new ATOM 0 HD3 ARG A 26 1.777 -8.427 11.085 1.00 14.53 H new ATOM 0 HE ARG A 26 3.461 -8.243 12.666 1.00 21.32 H new ATOM 0 HH11 ARG A 26 3.356 -5.322 10.685 1.00 41.13 H new ATOM 0 HH12 ARG A 26 4.575 -4.484 11.649 1.00 41.13 H new ATOM 0 HH21 ARG A 26 5.026 -7.157 13.902 1.00 31.42 H new ATOM 0 HH22 ARG A 26 5.517 -5.518 13.463 1.00 31.42 H new ATOM 441 N ALA A 27 0.506 -7.859 6.016 1.00 35.42 N ATOM 442 CA ALA A 27 -0.599 -8.680 5.538 1.00 41.14 C ATOM 443 C ALA A 27 -0.309 -9.238 4.149 1.00 73.14 C ATOM 444 O ALA A 27 -1.222 -9.441 3.346 1.00 33.34 O ATOM 445 CB ALA A 27 -1.889 -7.872 5.525 1.00 44.31 C ATOM 0 H ALA A 27 0.405 -6.862 5.825 1.00 35.42 H new ATOM 0 HA ALA A 27 -0.716 -9.521 6.221 1.00 41.14 H new ATOM 0 HB1 ALA A 27 -2.706 -8.497 5.166 1.00 44.31 H new ATOM 0 HB2 ALA A 27 -2.113 -7.527 6.535 1.00 44.31 H new ATOM 0 HB3 ALA A 27 -1.773 -7.012 4.865 1.00 44.31 H new ATOM 451 N THR A 28 0.967 -9.484 3.868 1.00 45.21 N ATOM 452 CA THR A 28 1.378 -10.016 2.576 1.00 52.44 C ATOM 453 C THR A 28 0.742 -11.377 2.315 1.00 64.21 C ATOM 454 O THR A 28 0.619 -11.804 1.168 1.00 12.33 O ATOM 455 CB THR A 28 2.909 -10.151 2.484 1.00 50.34 C ATOM 456 OG1 THR A 28 3.482 -10.122 3.797 1.00 74.51 O ATOM 457 CG2 THR A 28 3.501 -9.031 1.642 1.00 15.01 C ATOM 0 H THR A 28 1.735 -9.323 4.520 1.00 45.21 H new ATOM 0 HA THR A 28 1.038 -9.308 1.820 1.00 52.44 H new ATOM 0 HB THR A 28 3.141 -11.103 2.007 1.00 50.34 H new ATOM 0 HG1 THR A 28 3.609 -9.192 4.078 1.00 74.51 H new ATOM 0 HG21 THR A 28 4.584 -9.147 1.591 1.00 15.01 H new ATOM 0 HG22 THR A 28 3.084 -9.073 0.636 1.00 15.01 H new ATOM 0 HG23 THR A 28 3.260 -8.069 2.095 1.00 15.01 H new ATOM 465 N GLN A 29 0.341 -12.052 3.387 1.00 53.24 N ATOM 466 CA GLN A 29 -0.283 -13.366 3.273 1.00 72.44 C ATOM 467 C GLN A 29 -1.673 -13.257 2.657 1.00 54.45 C ATOM 468 O GLN A 29 -2.276 -14.262 2.279 1.00 32.51 O ATOM 469 CB GLN A 29 -0.370 -14.034 4.646 1.00 43.25 C ATOM 470 CG GLN A 29 -1.084 -13.188 5.689 1.00 50.15 C ATOM 471 CD GLN A 29 -0.359 -13.168 7.020 1.00 53.23 C ATOM 472 OE1 GLN A 29 -0.932 -13.508 8.057 1.00 73.54 O ATOM 473 NE2 GLN A 29 0.907 -12.769 6.999 1.00 73.24 N ATOM 0 H GLN A 29 0.437 -11.712 4.344 1.00 53.24 H new ATOM 0 HA GLN A 29 0.337 -13.979 2.618 1.00 72.44 H new ATOM 0 HB2 GLN A 29 -0.890 -14.987 4.545 1.00 43.25 H new ATOM 0 HB3 GLN A 29 0.638 -14.256 4.998 1.00 43.25 H new ATOM 0 HG2 GLN A 29 -1.183 -12.168 5.318 1.00 50.15 H new ATOM 0 HG3 GLN A 29 -2.093 -13.573 5.835 1.00 50.15 H new ATOM 0 HE21 GLN A 29 1.341 -12.496 6.117 1.00 73.24 H new ATOM 0 HE22 GLN A 29 1.445 -12.735 7.865 1.00 73.24 H new ATOM 482 N ILE A 30 -2.178 -12.031 2.559 1.00 12.35 N ATOM 483 CA ILE A 30 -3.498 -11.793 1.989 1.00 62.54 C ATOM 484 C ILE A 30 -3.722 -10.306 1.729 1.00 12.42 C ATOM 485 O ILE A 30 -4.404 -9.615 2.485 1.00 45.31 O ATOM 486 CB ILE A 30 -4.613 -12.315 2.913 1.00 41.05 C ATOM 487 CG1 ILE A 30 -5.987 -11.955 2.343 1.00 23.01 C ATOM 488 CG2 ILE A 30 -4.449 -11.747 4.314 1.00 11.44 C ATOM 489 CD1 ILE A 30 -7.074 -12.937 2.720 1.00 10.44 C ATOM 0 H ILE A 30 -1.693 -11.188 2.867 1.00 12.35 H new ATOM 0 HA ILE A 30 -3.538 -12.336 1.045 1.00 62.54 H new ATOM 0 HB ILE A 30 -4.538 -13.401 2.972 1.00 41.05 H new ATOM 0 HG12 ILE A 30 -6.268 -10.962 2.694 1.00 23.01 H new ATOM 0 HG13 ILE A 30 -5.918 -11.901 1.257 1.00 23.01 H new ATOM 0 HG21 ILE A 30 -5.245 -12.125 4.955 1.00 11.44 H new ATOM 0 HG22 ILE A 30 -3.483 -12.049 4.718 1.00 11.44 H new ATOM 0 HG23 ILE A 30 -4.502 -10.659 4.274 1.00 11.44 H new ATOM 0 HD11 ILE A 30 -8.020 -12.619 2.282 1.00 10.44 H new ATOM 0 HD12 ILE A 30 -6.815 -13.927 2.345 1.00 10.44 H new ATOM 0 HD13 ILE A 30 -7.171 -12.973 3.805 1.00 10.44 H new ATOM 501 N PRO A 31 -3.137 -9.802 0.632 1.00 53.22 N ATOM 502 CA PRO A 31 -3.262 -8.395 0.244 1.00 65.13 C ATOM 503 C PRO A 31 -4.670 -8.044 -0.226 1.00 22.02 C ATOM 504 O PRO A 31 -5.289 -8.798 -0.977 1.00 32.14 O ATOM 505 CB PRO A 31 -2.262 -8.253 -0.907 1.00 43.33 C ATOM 506 CG PRO A 31 -2.142 -9.626 -1.474 1.00 43.14 C ATOM 507 CD PRO A 31 -2.310 -10.569 -0.315 1.00 44.32 C ATOM 0 HA PRO A 31 -3.068 -7.724 1.081 1.00 65.13 H new ATOM 0 HB2 PRO A 31 -2.617 -7.545 -1.656 1.00 43.33 H new ATOM 0 HB3 PRO A 31 -1.299 -7.885 -0.552 1.00 43.33 H new ATOM 0 HG2 PRO A 31 -2.903 -9.802 -2.234 1.00 43.14 H new ATOM 0 HG3 PRO A 31 -1.174 -9.767 -1.954 1.00 43.14 H new ATOM 0 HD2 PRO A 31 -2.800 -11.495 -0.618 1.00 44.32 H new ATOM 0 HD3 PRO A 31 -1.350 -10.844 0.121 1.00 44.32 H new ATOM 515 N SER A 32 -5.170 -6.896 0.219 1.00 31.23 N ATOM 516 CA SER A 32 -6.506 -6.448 -0.154 1.00 44.00 C ATOM 517 C SER A 32 -6.459 -5.050 -0.764 1.00 3.53 C ATOM 518 O SER A 32 -7.426 -4.291 -0.678 1.00 31.35 O ATOM 519 CB SER A 32 -7.428 -6.454 1.066 1.00 63.21 C ATOM 520 OG SER A 32 -6.951 -5.576 2.071 1.00 41.30 O ATOM 0 H SER A 32 -4.670 -6.259 0.839 1.00 31.23 H new ATOM 0 HA SER A 32 -6.899 -7.138 -0.900 1.00 44.00 H new ATOM 0 HB2 SER A 32 -8.433 -6.157 0.767 1.00 63.21 H new ATOM 0 HB3 SER A 32 -7.500 -7.465 1.466 1.00 63.21 H new ATOM 0 HG SER A 32 -7.559 -5.597 2.839 1.00 41.30 H new ATOM 526 N TYR A 33 -5.331 -4.717 -1.379 1.00 15.15 N ATOM 527 CA TYR A 33 -5.156 -3.410 -2.002 1.00 25.14 C ATOM 528 C TYR A 33 -5.238 -3.515 -3.521 1.00 12.03 C ATOM 529 O TYR A 33 -5.620 -4.553 -4.065 1.00 62.40 O ATOM 530 CB TYR A 33 -3.814 -2.803 -1.593 1.00 35.43 C ATOM 531 CG TYR A 33 -2.630 -3.408 -2.315 1.00 62.04 C ATOM 532 CD1 TYR A 33 -2.166 -4.676 -1.987 1.00 53.34 C ATOM 533 CD2 TYR A 33 -1.976 -2.712 -3.323 1.00 62.45 C ATOM 534 CE1 TYR A 33 -1.086 -5.233 -2.643 1.00 74.14 C ATOM 535 CE2 TYR A 33 -0.895 -3.260 -3.985 1.00 71.23 C ATOM 536 CZ TYR A 33 -0.454 -4.521 -3.642 1.00 74.31 C ATOM 537 OH TYR A 33 0.624 -5.071 -4.299 1.00 44.20 O ATOM 0 H TYR A 33 -4.523 -5.334 -1.460 1.00 15.15 H new ATOM 0 HA TYR A 33 -5.961 -2.761 -1.657 1.00 25.14 H new ATOM 0 HB2 TYR A 33 -3.836 -1.730 -1.785 1.00 35.43 H new ATOM 0 HB3 TYR A 33 -3.679 -2.932 -0.519 1.00 35.43 H new ATOM 0 HD1 TYR A 33 -2.658 -5.236 -1.206 1.00 53.34 H new ATOM 0 HD2 TYR A 33 -2.319 -1.724 -3.594 1.00 62.45 H new ATOM 0 HE1 TYR A 33 -0.738 -6.220 -2.376 1.00 74.14 H new ATOM 0 HE2 TYR A 33 -0.398 -2.705 -4.767 1.00 71.23 H new ATOM 0 HH TYR A 33 0.952 -4.441 -4.974 1.00 44.20 H new ATOM 547 N LYS A 34 -4.876 -2.433 -4.202 1.00 55.41 N ATOM 548 CA LYS A 34 -4.906 -2.402 -5.660 1.00 41.02 C ATOM 549 C LYS A 34 -3.596 -1.856 -6.219 1.00 31.41 C ATOM 550 O LYS A 34 -3.026 -0.907 -5.680 1.00 64.31 O ATOM 551 CB LYS A 34 -6.077 -1.546 -6.149 1.00 64.31 C ATOM 552 CG LYS A 34 -5.823 -0.052 -6.046 1.00 60.42 C ATOM 553 CD LYS A 34 -5.777 0.408 -4.598 1.00 60.14 C ATOM 554 CE LYS A 34 -6.112 1.887 -4.473 1.00 43.32 C ATOM 555 NZ LYS A 34 -7.580 2.117 -4.372 1.00 74.52 N ATOM 0 H LYS A 34 -4.559 -1.566 -3.768 1.00 55.41 H new ATOM 0 HA LYS A 34 -5.036 -3.423 -6.018 1.00 41.02 H new ATOM 0 HB2 LYS A 34 -6.292 -1.799 -7.187 1.00 64.31 H new ATOM 0 HB3 LYS A 34 -6.966 -1.796 -5.569 1.00 64.31 H new ATOM 0 HG2 LYS A 34 -4.881 0.192 -6.536 1.00 60.42 H new ATOM 0 HG3 LYS A 34 -6.607 0.489 -6.576 1.00 60.42 H new ATOM 0 HD2 LYS A 34 -6.481 -0.177 -4.007 1.00 60.14 H new ATOM 0 HD3 LYS A 34 -4.785 0.222 -4.187 1.00 60.14 H new ATOM 0 HE2 LYS A 34 -5.619 2.298 -3.592 1.00 43.32 H new ATOM 0 HE3 LYS A 34 -5.719 2.423 -5.337 1.00 43.32 H new ATOM 0 HZ1 LYS A 34 -7.767 3.137 -4.288 1.00 74.52 H new ATOM 0 HZ2 LYS A 34 -8.049 1.748 -5.224 1.00 74.52 H new ATOM 0 HZ3 LYS A 34 -7.951 1.627 -3.533 1.00 74.52 H new ATOM 569 N LYS A 35 -3.124 -2.460 -7.304 1.00 34.15 N ATOM 570 CA LYS A 35 -1.882 -2.034 -7.939 1.00 11.11 C ATOM 571 C LYS A 35 -2.161 -1.343 -9.270 1.00 23.32 C ATOM 572 O LYS A 35 -1.661 -0.247 -9.528 1.00 73.11 O ATOM 573 CB LYS A 35 -0.959 -3.234 -8.159 1.00 30.33 C ATOM 574 CG LYS A 35 0.519 -2.882 -8.119 1.00 41.54 C ATOM 575 CD LYS A 35 1.390 -4.124 -8.175 1.00 33.00 C ATOM 576 CE LYS A 35 2.867 -3.766 -8.254 1.00 52.41 C ATOM 577 NZ LYS A 35 3.269 -3.376 -9.633 1.00 21.53 N ATOM 0 H LYS A 35 -3.583 -3.247 -7.763 1.00 34.15 H new ATOM 0 HA LYS A 35 -1.390 -1.322 -7.276 1.00 11.11 H new ATOM 0 HB2 LYS A 35 -1.166 -3.985 -7.396 1.00 30.33 H new ATOM 0 HB3 LYS A 35 -1.190 -3.687 -9.123 1.00 30.33 H new ATOM 0 HG2 LYS A 35 0.761 -2.229 -8.957 1.00 41.54 H new ATOM 0 HG3 LYS A 35 0.737 -2.325 -7.208 1.00 41.54 H new ATOM 0 HD2 LYS A 35 1.210 -4.736 -7.291 1.00 33.00 H new ATOM 0 HD3 LYS A 35 1.113 -4.725 -9.041 1.00 33.00 H new ATOM 0 HE2 LYS A 35 3.079 -2.946 -7.568 1.00 52.41 H new ATOM 0 HE3 LYS A 35 3.465 -4.617 -7.928 1.00 52.41 H new ATOM 0 HZ1 LYS A 35 4.282 -3.140 -9.646 1.00 21.53 H new ATOM 0 HZ2 LYS A 35 3.090 -4.167 -10.284 1.00 21.53 H new ATOM 0 HZ3 LYS A 35 2.716 -2.548 -9.935 1.00 21.53 H new ATOM 591 N LEU A 36 -2.961 -1.989 -10.110 1.00 52.23 N ATOM 592 CA LEU A 36 -3.308 -1.436 -11.415 1.00 63.32 C ATOM 593 C LEU A 36 -4.285 -0.274 -11.271 1.00 11.10 C ATOM 594 O LEU A 36 -4.319 0.629 -12.109 1.00 13.34 O ATOM 595 CB LEU A 36 -3.915 -2.520 -12.305 1.00 14.42 C ATOM 596 CG LEU A 36 -4.100 -2.154 -13.778 1.00 31.20 C ATOM 597 CD1 LEU A 36 -2.770 -2.214 -14.514 1.00 71.01 C ATOM 598 CD2 LEU A 36 -5.116 -3.078 -14.435 1.00 12.00 C ATOM 0 H LEU A 36 -3.382 -2.897 -9.911 1.00 52.23 H new ATOM 0 HA LEU A 36 -2.395 -1.064 -11.879 1.00 63.32 H new ATOM 0 HB2 LEU A 36 -3.282 -3.405 -12.248 1.00 14.42 H new ATOM 0 HB3 LEU A 36 -4.887 -2.796 -11.895 1.00 14.42 H new ATOM 0 HG LEU A 36 -4.478 -1.133 -13.833 1.00 31.20 H new ATOM 0 HD11 LEU A 36 -2.921 -1.951 -15.561 1.00 71.01 H new ATOM 0 HD12 LEU A 36 -2.071 -1.511 -14.060 1.00 71.01 H new ATOM 0 HD13 LEU A 36 -2.363 -3.223 -14.449 1.00 71.01 H new ATOM 0 HD21 LEU A 36 -5.234 -2.802 -15.483 1.00 12.00 H new ATOM 0 HD22 LEU A 36 -4.767 -4.109 -14.368 1.00 12.00 H new ATOM 0 HD23 LEU A 36 -6.075 -2.986 -13.925 1.00 12.00 H new ATOM 610 N ILE A 37 -5.076 -0.301 -10.204 1.00 11.41 N ATOM 611 CA ILE A 37 -6.051 0.752 -9.949 1.00 12.01 C ATOM 612 C ILE A 37 -5.516 1.764 -8.941 1.00 73.14 C ATOM 613 O ILE A 37 -6.280 2.369 -8.190 1.00 4.10 O ATOM 614 CB ILE A 37 -7.379 0.175 -9.425 1.00 11.42 C ATOM 615 CG1 ILE A 37 -7.735 -1.109 -10.177 1.00 42.00 C ATOM 616 CG2 ILE A 37 -8.494 1.201 -9.561 1.00 21.21 C ATOM 617 CD1 ILE A 37 -7.826 -0.925 -11.676 1.00 72.25 C ATOM 0 H ILE A 37 -5.061 -1.041 -9.502 1.00 11.41 H new ATOM 0 HA ILE A 37 -6.232 1.252 -10.901 1.00 12.01 H new ATOM 0 HB ILE A 37 -7.261 -0.066 -8.369 1.00 11.42 H new ATOM 0 HG12 ILE A 37 -6.985 -1.869 -9.957 1.00 42.00 H new ATOM 0 HG13 ILE A 37 -8.689 -1.485 -9.807 1.00 42.00 H new ATOM 0 HG21 ILE A 37 -9.426 0.778 -9.186 1.00 21.21 H new ATOM 0 HG22 ILE A 37 -8.242 2.091 -8.984 1.00 21.21 H new ATOM 0 HG23 ILE A 37 -8.614 1.471 -10.610 1.00 21.21 H new ATOM 0 HD11 ILE A 37 -8.082 -1.875 -12.144 1.00 72.25 H new ATOM 0 HD12 ILE A 37 -8.596 -0.188 -11.906 1.00 72.25 H new ATOM 0 HD13 ILE A 37 -6.866 -0.578 -12.059 1.00 72.25 H new ATOM 629 N MET A 38 -4.199 1.944 -8.933 1.00 43.41 N ATOM 630 CA MET A 38 -3.564 2.886 -8.019 1.00 34.25 C ATOM 631 C MET A 38 -4.022 4.313 -8.303 1.00 50.31 C ATOM 632 O MET A 38 -3.846 5.207 -7.476 1.00 44.21 O ATOM 633 CB MET A 38 -2.041 2.794 -8.138 1.00 35.33 C ATOM 634 CG MET A 38 -1.437 1.648 -7.342 1.00 65.24 C ATOM 635 SD MET A 38 -0.856 2.165 -5.715 1.00 4.11 S ATOM 636 CE MET A 38 0.824 2.655 -6.094 1.00 72.52 C ATOM 0 H MET A 38 -3.552 1.451 -9.548 1.00 43.41 H new ATOM 0 HA MET A 38 -3.860 2.624 -7.003 1.00 34.25 H new ATOM 0 HB2 MET A 38 -1.773 2.677 -9.188 1.00 35.33 H new ATOM 0 HB3 MET A 38 -1.601 3.732 -7.800 1.00 35.33 H new ATOM 0 HG2 MET A 38 -2.181 0.860 -7.225 1.00 65.24 H new ATOM 0 HG3 MET A 38 -0.605 1.220 -7.902 1.00 65.24 H new ATOM 0 HE1 MET A 38 1.316 3.000 -5.185 1.00 72.52 H new ATOM 0 HE2 MET A 38 1.369 1.803 -6.500 1.00 72.52 H new ATOM 0 HE3 MET A 38 0.811 3.461 -6.828 1.00 72.52 H new ATOM 646 N TYR A 39 -4.609 4.519 -9.477 1.00 1.54 N ATOM 647 CA TYR A 39 -5.091 5.837 -9.870 1.00 20.44 C ATOM 648 C TYR A 39 -6.317 6.235 -9.055 1.00 2.43 C ATOM 649 O TYR A 39 -7.438 6.234 -9.562 1.00 32.25 O ATOM 650 CB TYR A 39 -5.426 5.857 -11.361 1.00 54.43 C ATOM 651 CG TYR A 39 -4.255 6.230 -12.242 1.00 10.12 C ATOM 652 CD1 TYR A 39 -2.998 5.678 -12.029 1.00 5.41 C ATOM 653 CD2 TYR A 39 -4.405 7.134 -13.286 1.00 4.33 C ATOM 654 CE1 TYR A 39 -1.925 6.017 -12.830 1.00 21.41 C ATOM 655 CE2 TYR A 39 -3.338 7.477 -14.093 1.00 44.35 C ATOM 656 CZ TYR A 39 -2.099 6.916 -13.861 1.00 43.42 C ATOM 657 OH TYR A 39 -1.034 7.256 -14.661 1.00 74.54 O ATOM 658 OXT TYR A 39 -6.154 6.633 -7.618 1.00 31.52 O ATOM 0 H TYR A 39 -4.762 3.789 -10.173 1.00 1.54 H new ATOM 0 HA TYR A 39 -4.298 6.559 -9.674 1.00 20.44 H new ATOM 0 HB2 TYR A 39 -5.792 4.873 -11.655 1.00 54.43 H new ATOM 0 HB3 TYR A 39 -6.238 6.564 -11.533 1.00 54.43 H new ATOM 0 HD1 TYR A 39 -2.857 4.972 -11.224 1.00 5.41 H new ATOM 0 HD2 TYR A 39 -5.373 7.576 -13.470 1.00 4.33 H new ATOM 0 HE1 TYR A 39 -0.954 5.580 -12.650 1.00 21.41 H new ATOM 0 HE2 TYR A 39 -3.473 8.181 -14.901 1.00 44.35 H new ATOM 0 HH TYR A 39 -1.327 7.899 -15.340 1.00 74.54 H new TER 668 TYR A 39