USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 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+ 144:sc= 0.00594 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.0057) USER MOD Single : A 4 LYS NZ :NH3+ -177:sc= 0.508 (180deg=0.445) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -38:sc= 0.0521 USER MOD Single : A 12 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.27) USER MOD Single : A 18 ASN : amide:sc= 0.217 X(o=0.22,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.18 F(o=-0.97,f=-0.18) USER MOD Single : A 23 HIS : no HE2:sc= -2.76 K(o=-2.8,f=-5.3!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 29 GLN : amide:sc= -0.465 K(o=-0.47,f=-3.5!) 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+ -122:sc= -2.14! (180deg=-6.84!) USER MOD Single : A 35 LYS NZ :NH3+ 138:sc= -0.412 (180deg=-1.94!) 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 -7.186 9.756 12.633 1.00 24.23 N ATOM 2 CA GLY A 1 -7.769 10.916 13.281 1.00 50.25 C ATOM 3 C GLY A 1 -7.545 12.193 12.497 1.00 60.25 C ATOM 4 O GLY A 1 -6.463 12.414 11.953 1.00 31.32 O ATOM 0 H1 GLY A 1 -6.813 9.106 13.354 1.00 24.23 H new ATOM 0 H2 GLY A 1 -7.914 9.269 12.072 1.00 24.23 H new ATOM 0 H3 GLY A 1 -6.413 10.060 12.007 1.00 24.23 H new ATOM 0 HA2 GLY A 1 -8.839 10.756 13.410 1.00 50.25 H new ATOM 0 HA3 GLY A 1 -7.340 11.025 14.277 1.00 50.25 H new ATOM 10 N ILE A 2 -8.571 13.036 12.437 1.00 4.50 N ATOM 11 CA ILE A 2 -8.480 14.298 11.713 1.00 71.32 C ATOM 12 C ILE A 2 -8.118 15.445 12.650 1.00 70.22 C ATOM 13 O ILE A 2 -8.858 15.756 13.583 1.00 52.23 O ATOM 14 CB ILE A 2 -9.803 14.632 10.997 1.00 23.10 C ATOM 15 CG1 ILE A 2 -10.231 13.468 10.101 1.00 64.34 C ATOM 16 CG2 ILE A 2 -9.657 15.909 10.183 1.00 24.14 C ATOM 17 CD1 ILE A 2 -9.199 13.097 9.058 1.00 72.02 C ATOM 0 H ILE A 2 -9.474 12.868 12.881 1.00 4.50 H new ATOM 0 HA ILE A 2 -7.693 14.179 10.968 1.00 71.32 H new ATOM 0 HB ILE A 2 -10.576 14.790 11.749 1.00 23.10 H new ATOM 0 HG12 ILE A 2 -10.436 12.597 10.724 1.00 64.34 H new ATOM 0 HG13 ILE A 2 -11.164 13.729 9.601 1.00 64.34 H new ATOM 0 HG21 ILE A 2 -10.600 16.132 9.683 1.00 24.14 H new ATOM 0 HG22 ILE A 2 -9.393 16.734 10.845 1.00 24.14 H new ATOM 0 HG23 ILE A 2 -8.873 15.777 9.437 1.00 24.14 H new ATOM 0 HD11 ILE A 2 -9.570 12.265 8.459 1.00 72.02 H new ATOM 0 HD12 ILE A 2 -9.011 13.954 8.411 1.00 72.02 H new ATOM 0 HD13 ILE A 2 -8.272 12.805 9.551 1.00 72.02 H new ATOM 29 N HIS A 3 -6.975 16.073 12.394 1.00 21.31 N ATOM 30 CA HIS A 3 -6.515 17.189 13.212 1.00 43.41 C ATOM 31 C HIS A 3 -6.707 18.515 12.483 1.00 34.43 C ATOM 32 O HIS A 3 -6.113 18.748 11.430 1.00 25.31 O ATOM 33 CB HIS A 3 -5.042 17.006 13.582 1.00 75.31 C ATOM 34 CG HIS A 3 -4.828 16.111 14.763 1.00 40.40 C ATOM 35 ND1 HIS A 3 -3.816 15.176 14.826 1.00 42.42 N ATOM 36 CD2 HIS A 3 -5.502 16.012 15.933 1.00 65.02 C ATOM 37 CE1 HIS A 3 -3.877 14.541 15.983 1.00 43.12 C ATOM 38 NE2 HIS A 3 -4.892 15.030 16.674 1.00 20.02 N ATOM 0 H HIS A 3 -6.350 15.828 11.626 1.00 21.31 H new ATOM 0 HA HIS A 3 -7.112 17.207 14.124 1.00 43.41 H new ATOM 0 HB2 HIS A 3 -4.509 16.596 12.724 1.00 75.31 H new ATOM 0 HB3 HIS A 3 -4.605 17.982 13.792 1.00 75.31 H new ATOM 0 HD2 HIS A 3 -6.360 16.597 16.229 1.00 65.02 H new ATOM 0 HE1 HIS A 3 -3.211 13.756 16.309 1.00 43.12 H new ATOM 0 HE2 HIS A 3 -5.176 14.727 17.606 1.00 20.02 H new ATOM 46 N LYS A 4 -7.542 19.380 13.048 1.00 72.31 N ATOM 47 CA LYS A 4 -7.814 20.683 12.452 1.00 72.33 C ATOM 48 C LYS A 4 -8.075 21.731 13.529 1.00 11.45 C ATOM 49 O LYS A 4 -8.376 21.393 14.674 1.00 42.43 O ATOM 50 CB LYS A 4 -9.017 20.595 11.509 1.00 53.31 C ATOM 51 CG LYS A 4 -10.292 20.130 12.192 1.00 1.22 C ATOM 52 CD LYS A 4 -11.058 21.295 12.795 1.00 71.25 C ATOM 53 CE LYS A 4 -12.555 21.028 12.811 1.00 54.43 C ATOM 54 NZ LYS A 4 -13.340 22.281 12.992 1.00 72.24 N ATOM 0 H LYS A 4 -8.043 19.202 13.919 1.00 72.31 H new ATOM 0 HA LYS A 4 -6.935 20.984 11.883 1.00 72.33 H new ATOM 0 HB2 LYS A 4 -9.190 21.574 11.062 1.00 53.31 H new ATOM 0 HB3 LYS A 4 -8.780 19.910 10.695 1.00 53.31 H new ATOM 0 HG2 LYS A 4 -10.924 19.612 11.471 1.00 1.22 H new ATOM 0 HG3 LYS A 4 -10.046 19.412 12.974 1.00 1.22 H new ATOM 0 HD2 LYS A 4 -10.708 21.475 13.812 1.00 71.25 H new ATOM 0 HD3 LYS A 4 -10.855 22.201 12.223 1.00 71.25 H new ATOM 0 HE2 LYS A 4 -12.848 20.547 11.878 1.00 54.43 H new ATOM 0 HE3 LYS A 4 -12.791 20.332 13.616 1.00 54.43 H new ATOM 0 HZ1 LYS A 4 -14.353 22.051 13.049 1.00 72.24 H new ATOM 0 HZ2 LYS A 4 -13.043 22.753 13.870 1.00 72.24 H new ATOM 0 HZ3 LYS A 4 -13.173 22.915 12.184 1.00 72.24 H new ATOM 68 N GLN A 5 -7.957 23.000 13.155 1.00 61.00 N ATOM 69 CA GLN A 5 -8.180 24.095 14.091 1.00 62.54 C ATOM 70 C GLN A 5 -9.589 24.661 13.940 1.00 75.52 C ATOM 71 O GLN A 5 -10.375 24.659 14.888 1.00 1.14 O ATOM 72 CB GLN A 5 -7.148 25.202 13.869 1.00 41.00 C ATOM 73 CG GLN A 5 -5.882 25.027 14.693 1.00 62.14 C ATOM 74 CD GLN A 5 -4.938 26.207 14.569 1.00 54.10 C ATOM 75 OE1 GLN A 5 -5.369 27.358 14.509 1.00 60.41 O ATOM 76 NE2 GLN A 5 -3.641 25.925 14.530 1.00 23.44 N ATOM 0 H GLN A 5 -7.708 23.296 12.211 1.00 61.00 H new ATOM 0 HA GLN A 5 -8.071 23.703 15.102 1.00 62.54 H new ATOM 0 HB2 GLN A 5 -6.882 25.233 12.812 1.00 41.00 H new ATOM 0 HB3 GLN A 5 -7.600 26.163 14.113 1.00 41.00 H new ATOM 0 HG2 GLN A 5 -6.151 24.890 15.740 1.00 62.14 H new ATOM 0 HG3 GLN A 5 -5.368 24.120 14.374 1.00 62.14 H new ATOM 0 HE21 GLN A 5 -3.328 24.956 14.583 1.00 23.44 H new ATOM 0 HE22 GLN A 5 -2.958 26.678 14.447 1.00 23.44 H new ATOM 85 N LYS A 6 -9.902 25.145 12.743 1.00 62.33 N ATOM 86 CA LYS A 6 -11.217 25.713 12.467 1.00 2.44 C ATOM 87 C LYS A 6 -11.900 24.971 11.324 1.00 60.52 C ATOM 88 O LYS A 6 -13.107 24.731 11.361 1.00 43.43 O ATOM 89 CB LYS A 6 -11.090 27.199 12.122 1.00 21.30 C ATOM 90 CG LYS A 6 -10.832 28.084 13.329 1.00 32.32 C ATOM 91 CD LYS A 6 -10.425 29.488 12.914 1.00 22.10 C ATOM 92 CE LYS A 6 -9.605 30.173 13.996 1.00 44.54 C ATOM 93 NZ LYS A 6 -10.466 30.745 15.067 1.00 52.52 N ATOM 0 H LYS A 6 -9.263 25.155 11.948 1.00 62.33 H new ATOM 0 HA LYS A 6 -11.828 25.605 13.363 1.00 2.44 H new ATOM 0 HB2 LYS A 6 -10.278 27.329 11.406 1.00 21.30 H new ATOM 0 HB3 LYS A 6 -12.005 27.528 11.629 1.00 21.30 H new ATOM 0 HG2 LYS A 6 -11.730 28.132 13.945 1.00 32.32 H new ATOM 0 HG3 LYS A 6 -10.047 27.643 13.943 1.00 32.32 H new ATOM 0 HD2 LYS A 6 -9.846 29.443 11.991 1.00 22.10 H new ATOM 0 HD3 LYS A 6 -11.316 30.079 12.702 1.00 22.10 H new ATOM 0 HE2 LYS A 6 -8.910 29.456 14.433 1.00 44.54 H new ATOM 0 HE3 LYS A 6 -9.006 30.966 13.550 1.00 44.54 H new ATOM 0 HZ1 LYS A 6 -9.869 31.203 15.785 1.00 52.52 H new ATOM 0 HZ2 LYS A 6 -11.112 31.448 14.655 1.00 52.52 H new ATOM 0 HZ3 LYS A 6 -11.019 29.984 15.511 1.00 52.52 H new ATOM 107 N GLU A 7 -11.122 24.610 10.308 1.00 3.15 N ATOM 108 CA GLU A 7 -11.654 23.894 9.155 1.00 60.11 C ATOM 109 C GLU A 7 -10.747 22.728 8.772 1.00 64.43 C ATOM 110 O GLU A 7 -11.094 21.564 8.972 1.00 42.11 O ATOM 111 CB GLU A 7 -11.812 24.844 7.966 1.00 3.41 C ATOM 112 CG GLU A 7 -13.121 25.616 7.973 1.00 60.31 C ATOM 113 CD GLU A 7 -13.127 26.762 6.980 1.00 74.12 C ATOM 114 OE1 GLU A 7 -12.098 26.966 6.303 1.00 30.20 O ATOM 115 OE2 GLU A 7 -14.161 27.455 6.881 1.00 71.41 O ATOM 0 H GLU A 7 -10.121 24.802 10.260 1.00 3.15 H new ATOM 0 HA GLU A 7 -12.632 23.496 9.426 1.00 60.11 H new ATOM 0 HB2 GLU A 7 -10.983 25.551 7.964 1.00 3.41 H new ATOM 0 HB3 GLU A 7 -11.743 24.270 7.042 1.00 3.41 H new ATOM 0 HG2 GLU A 7 -13.941 24.936 7.742 1.00 60.31 H new ATOM 0 HG3 GLU A 7 -13.303 26.007 8.974 1.00 60.31 H new ATOM 122 N LYS A 8 -9.582 23.049 8.217 1.00 50.55 N ATOM 123 CA LYS A 8 -8.624 22.031 7.807 1.00 64.41 C ATOM 124 C LYS A 8 -7.198 22.458 8.142 1.00 42.14 C ATOM 125 O LYS A 8 -6.911 23.648 8.272 1.00 61.15 O ATOM 126 CB LYS A 8 -8.747 21.764 6.304 1.00 3.35 C ATOM 127 CG LYS A 8 -9.781 20.708 5.957 1.00 53.44 C ATOM 128 CD LYS A 8 -11.154 21.323 5.740 1.00 14.32 C ATOM 129 CE LYS A 8 -12.051 20.408 4.920 1.00 54.45 C ATOM 130 NZ LYS A 8 -13.438 20.940 4.815 1.00 71.34 N ATOM 0 H LYS A 8 -9.280 24.007 8.041 1.00 50.55 H new ATOM 0 HA LYS A 8 -8.848 21.115 8.354 1.00 64.41 H new ATOM 0 HB2 LYS A 8 -9.006 22.694 5.798 1.00 3.35 H new ATOM 0 HB3 LYS A 8 -7.777 21.451 5.918 1.00 3.35 H new ATOM 0 HG2 LYS A 8 -9.472 20.177 5.056 1.00 53.44 H new ATOM 0 HG3 LYS A 8 -9.834 19.971 6.759 1.00 53.44 H new ATOM 0 HD2 LYS A 8 -11.621 21.523 6.704 1.00 14.32 H new ATOM 0 HD3 LYS A 8 -11.048 22.282 5.232 1.00 14.32 H new ATOM 0 HE2 LYS A 8 -11.631 20.288 3.921 1.00 54.45 H new ATOM 0 HE3 LYS A 8 -12.075 19.419 5.377 1.00 54.45 H new ATOM 0 HZ1 LYS A 8 -14.018 20.288 4.249 1.00 71.34 H new ATOM 0 HZ2 LYS A 8 -13.848 21.031 5.766 1.00 71.34 H new ATOM 0 HZ3 LYS A 8 -13.418 21.873 4.356 1.00 71.34 H new ATOM 144 N SER A 9 -6.310 21.480 8.281 1.00 22.24 N ATOM 145 CA SER A 9 -4.914 21.756 8.604 1.00 75.13 C ATOM 146 C SER A 9 -4.056 20.509 8.412 1.00 60.11 C ATOM 147 O SER A 9 -4.575 19.402 8.263 1.00 20.33 O ATOM 148 CB SER A 9 -4.791 22.257 10.044 1.00 15.32 C ATOM 149 OG SER A 9 -4.753 21.175 10.958 1.00 44.30 O ATOM 0 H SER A 9 -6.531 20.490 8.175 1.00 22.24 H new ATOM 0 HA SER A 9 -4.556 22.531 7.926 1.00 75.13 H new ATOM 0 HB2 SER A 9 -3.887 22.857 10.148 1.00 15.32 H new ATOM 0 HB3 SER A 9 -5.634 22.907 10.280 1.00 15.32 H new ATOM 0 HG SER A 9 -5.371 20.474 10.661 1.00 44.30 H new ATOM 155 N ARG A 10 -2.741 20.697 8.418 1.00 30.22 N ATOM 156 CA ARG A 10 -1.809 19.589 8.244 1.00 50.03 C ATOM 157 C ARG A 10 -2.036 18.894 6.905 1.00 21.24 C ATOM 158 O ARG A 10 -2.085 17.665 6.831 1.00 32.55 O ATOM 159 CB ARG A 10 -1.963 18.581 9.385 1.00 45.31 C ATOM 160 CG ARG A 10 -0.728 17.725 9.611 1.00 14.00 C ATOM 161 CD ARG A 10 0.340 18.478 10.386 1.00 41.35 C ATOM 162 NE ARG A 10 0.007 18.597 11.803 1.00 73.23 N ATOM 163 CZ ARG A 10 0.792 19.188 12.696 1.00 23.00 C ATOM 164 NH1 ARG A 10 1.951 19.714 12.321 1.00 14.15 N ATOM 165 NH2 ARG A 10 0.420 19.257 13.967 1.00 55.51 N ATOM 0 H ARG A 10 -2.296 21.607 8.542 1.00 30.22 H new ATOM 0 HA ARG A 10 -0.797 19.993 8.259 1.00 50.03 H new ATOM 0 HB2 ARG A 10 -2.196 19.118 10.304 1.00 45.31 H new ATOM 0 HB3 ARG A 10 -2.812 17.931 9.172 1.00 45.31 H new ATOM 0 HG2 ARG A 10 -1.005 16.822 10.155 1.00 14.00 H new ATOM 0 HG3 ARG A 10 -0.324 17.406 8.650 1.00 14.00 H new ATOM 0 HD2 ARG A 10 1.295 17.964 10.280 1.00 41.35 H new ATOM 0 HD3 ARG A 10 0.465 19.473 9.958 1.00 41.35 H new ATOM 0 HE ARG A 10 -0.878 18.204 12.124 1.00 73.23 H new ATOM 0 HH11 ARG A 10 2.241 19.665 11.344 1.00 14.15 H new ATOM 0 HH12 ARG A 10 2.552 20.167 13.009 1.00 14.15 H new ATOM 0 HH21 ARG A 10 -0.471 18.856 14.260 1.00 55.51 H new ATOM 0 HH22 ARG A 10 1.025 19.711 14.651 1.00 55.51 H new ATOM 179 N LEU A 11 -2.174 19.687 5.848 1.00 43.22 N ATOM 180 CA LEU A 11 -2.395 19.149 4.510 1.00 54.01 C ATOM 181 C LEU A 11 -1.198 18.323 4.050 1.00 62.41 C ATOM 182 O LEU A 11 -1.257 17.095 4.016 1.00 20.04 O ATOM 183 CB LEU A 11 -2.657 20.285 3.519 1.00 54.13 C ATOM 184 CG LEU A 11 -3.973 21.043 3.700 1.00 72.10 C ATOM 185 CD1 LEU A 11 -4.039 22.231 2.754 1.00 41.23 C ATOM 186 CD2 LEU A 11 -5.159 20.115 3.477 1.00 31.33 C ATOM 0 H LEU A 11 -2.137 20.705 5.892 1.00 43.22 H new ATOM 0 HA LEU A 11 -3.269 18.498 4.547 1.00 54.01 H new ATOM 0 HB2 LEU A 11 -1.837 20.999 3.590 1.00 54.13 H new ATOM 0 HB3 LEU A 11 -2.634 19.873 2.510 1.00 54.13 H new ATOM 0 HG LEU A 11 -4.017 21.416 4.723 1.00 72.10 H new ATOM 0 HD11 LEU A 11 -4.982 22.758 2.897 1.00 41.23 H new ATOM 0 HD12 LEU A 11 -3.210 22.908 2.961 1.00 41.23 H new ATOM 0 HD13 LEU A 11 -3.972 21.880 1.724 1.00 41.23 H new ATOM 0 HD21 LEU A 11 -6.087 20.672 3.610 1.00 31.33 H new ATOM 0 HD22 LEU A 11 -5.120 19.711 2.465 1.00 31.33 H new ATOM 0 HD23 LEU A 11 -5.121 19.297 4.196 1.00 31.33 H new ATOM 198 N GLN A 12 -0.113 19.008 3.699 1.00 74.14 N ATOM 199 CA GLN A 12 1.098 18.337 3.243 1.00 12.21 C ATOM 200 C GLN A 12 1.478 17.199 4.184 1.00 43.34 C ATOM 201 O GLN A 12 1.626 16.053 3.762 1.00 23.43 O ATOM 202 CB GLN A 12 2.251 19.336 3.141 1.00 24.42 C ATOM 203 CG GLN A 12 2.205 20.192 1.884 1.00 3.01 C ATOM 204 CD GLN A 12 1.249 21.361 2.009 1.00 72.14 C ATOM 205 OE1 GLN A 12 1.585 22.394 2.587 1.00 43.14 O ATOM 206 NE2 GLN A 12 0.047 21.203 1.466 1.00 52.13 N ATOM 0 H GLN A 12 -0.049 20.026 3.722 1.00 74.14 H new ATOM 0 HA GLN A 12 0.901 17.917 2.257 1.00 12.21 H new ATOM 0 HB2 GLN A 12 2.235 19.987 4.015 1.00 24.42 H new ATOM 0 HB3 GLN A 12 3.195 18.792 3.166 1.00 24.42 H new ATOM 0 HG2 GLN A 12 3.205 20.567 1.668 1.00 3.01 H new ATOM 0 HG3 GLN A 12 1.907 19.573 1.038 1.00 3.01 H new ATOM 0 HE21 GLN A 12 -0.189 20.329 0.996 1.00 52.13 H new ATOM 0 HE22 GLN A 12 -0.640 21.956 1.519 1.00 52.13 H new ATOM 215 N GLY A 13 1.634 17.523 5.465 1.00 34.31 N ATOM 216 CA GLY A 13 1.995 16.517 6.446 1.00 23.54 C ATOM 217 C GLY A 13 1.140 15.270 6.340 1.00 44.34 C ATOM 218 O GLY A 13 1.605 14.164 6.613 1.00 62.31 O ATOM 0 H GLY A 13 1.517 18.464 5.840 1.00 34.31 H new ATOM 0 HA2 GLY A 13 3.043 16.247 6.316 1.00 23.54 H new ATOM 0 HA3 GLY A 13 1.896 16.938 7.447 1.00 23.54 H new ATOM 222 N GLY A 14 -0.117 15.448 5.943 1.00 45.44 N ATOM 223 CA GLY A 14 -1.020 14.320 5.812 1.00 43.01 C ATOM 224 C GLY A 14 -0.404 13.172 5.038 1.00 15.44 C ATOM 225 O GLY A 14 -0.681 12.005 5.319 1.00 3.55 O ATOM 0 H GLY A 14 -0.525 16.353 5.710 1.00 45.44 H new ATOM 0 HA2 GLY A 14 -1.308 13.972 6.804 1.00 43.01 H new ATOM 0 HA3 GLY A 14 -1.932 14.645 5.311 1.00 43.01 H new ATOM 229 N VAL A 15 0.434 13.501 4.060 1.00 12.42 N ATOM 230 CA VAL A 15 1.091 12.487 3.243 1.00 52.13 C ATOM 231 C VAL A 15 1.712 11.399 4.111 1.00 5.25 C ATOM 232 O VAL A 15 1.785 10.236 3.712 1.00 30.51 O ATOM 233 CB VAL A 15 2.185 13.107 2.353 1.00 13.32 C ATOM 234 CG1 VAL A 15 1.591 14.162 1.433 1.00 63.04 C ATOM 235 CG2 VAL A 15 3.295 13.697 3.209 1.00 61.21 C ATOM 0 H VAL A 15 0.674 14.461 3.814 1.00 12.42 H new ATOM 0 HA VAL A 15 0.323 12.045 2.608 1.00 52.13 H new ATOM 0 HB VAL A 15 2.615 12.320 1.733 1.00 13.32 H new ATOM 0 HG11 VAL A 15 2.379 14.589 0.812 1.00 63.04 H new ATOM 0 HG12 VAL A 15 0.834 13.705 0.796 1.00 63.04 H new ATOM 0 HG13 VAL A 15 1.133 14.950 2.031 1.00 63.04 H new ATOM 0 HG21 VAL A 15 4.060 14.131 2.565 1.00 61.21 H new ATOM 0 HG22 VAL A 15 2.883 14.472 3.856 1.00 61.21 H new ATOM 0 HG23 VAL A 15 3.739 12.912 3.821 1.00 61.21 H new ATOM 245 N LEU A 16 2.159 11.784 5.301 1.00 0.25 N ATOM 246 CA LEU A 16 2.776 10.841 6.228 1.00 52.40 C ATOM 247 C LEU A 16 1.926 9.582 6.369 1.00 51.33 C ATOM 248 O LEU A 16 2.449 8.483 6.552 1.00 25.13 O ATOM 249 CB LEU A 16 2.970 11.494 7.598 1.00 20.42 C ATOM 250 CG LEU A 16 3.288 10.546 8.755 1.00 21.40 C ATOM 251 CD1 LEU A 16 4.351 11.148 9.661 1.00 72.01 C ATOM 252 CD2 LEU A 16 2.028 10.230 9.546 1.00 15.12 C ATOM 0 H LEU A 16 2.106 12.742 5.647 1.00 0.25 H new ATOM 0 HA LEU A 16 3.749 10.558 5.826 1.00 52.40 H new ATOM 0 HB2 LEU A 16 3.777 12.223 7.520 1.00 20.42 H new ATOM 0 HB3 LEU A 16 2.064 12.047 7.846 1.00 20.42 H new ATOM 0 HG LEU A 16 3.677 9.615 8.341 1.00 21.40 H new ATOM 0 HD11 LEU A 16 4.565 10.460 10.479 1.00 72.01 H new ATOM 0 HD12 LEU A 16 5.261 11.324 9.087 1.00 72.01 H new ATOM 0 HD13 LEU A 16 3.990 12.093 10.067 1.00 72.01 H new ATOM 0 HD21 LEU A 16 2.273 9.554 10.365 1.00 15.12 H new ATOM 0 HD22 LEU A 16 1.610 11.153 9.949 1.00 15.12 H new ATOM 0 HD23 LEU A 16 1.297 9.756 8.891 1.00 15.12 H new ATOM 264 N VAL A 17 0.610 9.749 6.281 1.00 45.14 N ATOM 265 CA VAL A 17 -0.313 8.627 6.397 1.00 35.32 C ATOM 266 C VAL A 17 0.122 7.465 5.511 1.00 71.20 C ATOM 267 O VAL A 17 -0.084 6.301 5.851 1.00 23.33 O ATOM 268 CB VAL A 17 -1.747 9.039 6.015 1.00 53.24 C ATOM 269 CG1 VAL A 17 -2.239 10.160 6.918 1.00 63.12 C ATOM 270 CG2 VAL A 17 -1.812 9.454 4.554 1.00 21.42 C ATOM 0 H VAL A 17 0.159 10.651 6.130 1.00 45.14 H new ATOM 0 HA VAL A 17 -0.299 8.311 7.440 1.00 35.32 H new ATOM 0 HB VAL A 17 -2.402 8.179 6.153 1.00 53.24 H new ATOM 0 HG11 VAL A 17 -3.254 10.438 6.633 1.00 63.12 H new ATOM 0 HG12 VAL A 17 -2.233 9.822 7.954 1.00 63.12 H new ATOM 0 HG13 VAL A 17 -1.584 11.025 6.815 1.00 63.12 H new ATOM 0 HG21 VAL A 17 -2.833 9.742 4.303 1.00 21.42 H new ATOM 0 HG22 VAL A 17 -1.145 10.299 4.386 1.00 21.42 H new ATOM 0 HG23 VAL A 17 -1.505 8.619 3.925 1.00 21.42 H new ATOM 280 N ASN A 18 0.726 7.789 4.371 1.00 44.44 N ATOM 281 CA ASN A 18 1.191 6.772 3.436 1.00 71.43 C ATOM 282 C ASN A 18 1.991 5.693 4.160 1.00 22.40 C ATOM 283 O ASN A 18 1.978 4.529 3.763 1.00 32.04 O ATOM 284 CB ASN A 18 2.048 7.411 2.341 1.00 63.11 C ATOM 285 CG ASN A 18 1.231 7.817 1.130 1.00 11.21 C ATOM 286 OD1 ASN A 18 1.210 7.116 0.118 1.00 1.11 O ATOM 287 ND2 ASN A 18 0.553 8.954 1.228 1.00 52.43 N ATOM 0 H ASN A 18 0.904 8.748 4.073 1.00 44.44 H new ATOM 0 HA ASN A 18 0.318 6.306 2.979 1.00 71.43 H new ATOM 0 HB2 ASN A 18 2.554 8.288 2.745 1.00 63.11 H new ATOM 0 HB3 ASN A 18 2.823 6.709 2.034 1.00 63.11 H new ATOM 0 HD21 ASN A 18 -0.015 9.278 0.445 1.00 52.43 H new ATOM 0 HD22 ASN A 18 0.600 9.503 2.086 1.00 52.43 H new ATOM 294 N GLU A 19 2.685 6.090 5.221 1.00 41.33 N ATOM 295 CA GLU A 19 3.491 5.156 5.999 1.00 53.03 C ATOM 296 C GLU A 19 2.690 3.903 6.342 1.00 4.43 C ATOM 297 O GLU A 19 3.249 2.812 6.465 1.00 70.50 O ATOM 298 CB GLU A 19 3.988 5.824 7.284 1.00 75.53 C ATOM 299 CG GLU A 19 2.894 6.053 8.313 1.00 12.54 C ATOM 300 CD GLU A 19 3.269 7.107 9.337 1.00 51.32 C ATOM 301 OE1 GLU A 19 4.408 7.615 9.275 1.00 70.42 O ATOM 302 OE2 GLU A 19 2.424 7.422 10.201 1.00 42.34 O ATOM 0 H GLU A 19 2.706 7.051 5.562 1.00 41.33 H new ATOM 0 HA GLU A 19 4.350 4.864 5.394 1.00 53.03 H new ATOM 0 HB2 GLU A 19 4.768 5.205 7.727 1.00 75.53 H new ATOM 0 HB3 GLU A 19 4.445 6.781 7.033 1.00 75.53 H new ATOM 0 HG2 GLU A 19 1.979 6.355 7.804 1.00 12.54 H new ATOM 0 HG3 GLU A 19 2.679 5.115 8.825 1.00 12.54 H new ATOM 309 N ILE A 20 1.381 4.067 6.495 1.00 40.33 N ATOM 310 CA ILE A 20 0.505 2.949 6.823 1.00 0.43 C ATOM 311 C ILE A 20 0.784 1.750 5.924 1.00 51.24 C ATOM 312 O ILE A 20 0.792 0.606 6.381 1.00 44.40 O ATOM 313 CB ILE A 20 -0.979 3.340 6.693 1.00 3.13 C ATOM 314 CG1 ILE A 20 -1.875 2.182 7.138 1.00 62.11 C ATOM 315 CG2 ILE A 20 -1.297 3.744 5.261 1.00 2.23 C ATOM 316 CD1 ILE A 20 -1.965 2.029 8.640 1.00 41.04 C ATOM 0 H ILE A 20 0.903 4.963 6.397 1.00 40.33 H new ATOM 0 HA ILE A 20 0.712 2.679 7.859 1.00 0.43 H new ATOM 0 HB ILE A 20 -1.173 4.194 7.342 1.00 3.13 H new ATOM 0 HG12 ILE A 20 -2.877 2.333 6.736 1.00 62.11 H new ATOM 0 HG13 ILE A 20 -1.496 1.255 6.709 1.00 62.11 H new ATOM 0 HG21 ILE A 20 -2.349 4.018 5.185 1.00 2.23 H new ATOM 0 HG22 ILE A 20 -0.679 4.596 4.978 1.00 2.23 H new ATOM 0 HG23 ILE A 20 -1.090 2.908 4.593 1.00 2.23 H new ATOM 0 HD11 ILE A 20 -2.616 1.189 8.882 1.00 41.04 H new ATOM 0 HD12 ILE A 20 -0.971 1.846 9.047 1.00 41.04 H new ATOM 0 HD13 ILE A 20 -2.373 2.941 9.075 1.00 41.04 H new ATOM 328 N LEU A 21 1.014 2.019 4.644 1.00 55.10 N ATOM 329 CA LEU A 21 1.296 0.961 3.679 1.00 70.41 C ATOM 330 C LEU A 21 2.419 0.056 4.176 1.00 24.54 C ATOM 331 O LEU A 21 2.286 -1.167 4.184 1.00 64.33 O ATOM 332 CB LEU A 21 1.673 1.567 2.325 1.00 14.51 C ATOM 333 CG LEU A 21 0.654 2.527 1.712 1.00 55.34 C ATOM 334 CD1 LEU A 21 0.948 2.748 0.237 1.00 31.22 C ATOM 335 CD2 LEU A 21 -0.760 1.996 1.902 1.00 72.42 C ATOM 0 H LEU A 21 1.011 2.960 4.250 1.00 55.10 H new ATOM 0 HA LEU A 21 0.395 0.359 3.562 1.00 70.41 H new ATOM 0 HB2 LEU A 21 2.619 2.097 2.437 1.00 14.51 H new ATOM 0 HB3 LEU A 21 1.845 0.753 1.621 1.00 14.51 H new ATOM 0 HG LEU A 21 0.733 3.486 2.224 1.00 55.34 H new ATOM 0 HD11 LEU A 21 0.212 3.434 -0.182 1.00 31.22 H new ATOM 0 HD12 LEU A 21 1.945 3.173 0.124 1.00 31.22 H new ATOM 0 HD13 LEU A 21 0.898 1.796 -0.291 1.00 31.22 H new ATOM 0 HD21 LEU A 21 -1.473 2.692 1.460 1.00 72.42 H new ATOM 0 HD22 LEU A 21 -0.852 1.025 1.416 1.00 72.42 H new ATOM 0 HD23 LEU A 21 -0.969 1.891 2.967 1.00 72.42 H new ATOM 347 N ASN A 22 3.525 0.667 4.589 1.00 72.24 N ATOM 348 CA ASN A 22 4.671 -0.083 5.088 1.00 54.11 C ATOM 349 C ASN A 22 4.218 -1.283 5.915 1.00 53.30 C ATOM 350 O ASN A 22 4.400 -2.432 5.512 1.00 53.10 O ATOM 351 CB ASN A 22 5.571 0.822 5.934 1.00 32.41 C ATOM 352 CG ASN A 22 6.318 1.841 5.094 1.00 54.23 C ATOM 353 OD1 ASN A 22 6.030 3.118 5.321 1.00 44.43 O flip ATOM 354 ND2 ASN A 22 7.142 1.483 4.252 1.00 33.35 N flip ATOM 0 H ASN A 22 3.651 1.679 4.588 1.00 72.24 H new ATOM 0 HA ASN A 22 5.236 -0.447 4.230 1.00 54.11 H new ATOM 0 HB2 ASN A 22 4.965 1.341 6.677 1.00 32.41 H new ATOM 0 HB3 ASN A 22 6.288 0.209 6.480 1.00 32.41 H new ATOM 0 HD21 ASN A 22 7.330 0.490 4.113 1.00 33.35 H new ATOM 0 HD22 ASN A 22 7.636 2.179 3.694 1.00 33.35 H new ATOM 361 N HIS A 23 3.626 -1.007 7.073 1.00 44.21 N ATOM 362 CA HIS A 23 3.145 -2.064 7.956 1.00 52.22 C ATOM 363 C HIS A 23 2.136 -2.955 7.237 1.00 42.30 C ATOM 364 O HIS A 23 2.254 -4.180 7.255 1.00 32.32 O ATOM 365 CB HIS A 23 2.508 -1.460 9.208 1.00 13.51 C ATOM 366 CG HIS A 23 2.860 -0.020 9.424 1.00 5.55 C ATOM 367 ND1 HIS A 23 2.159 1.021 8.854 1.00 14.31 N ATOM 368 CD2 HIS A 23 3.847 0.549 10.157 1.00 75.11 C ATOM 369 CE1 HIS A 23 2.699 2.168 9.224 1.00 34.02 C ATOM 370 NE2 HIS A 23 3.724 1.910 10.015 1.00 11.35 N ATOM 0 H HIS A 23 3.468 -0.061 7.421 1.00 44.21 H new ATOM 0 HA HIS A 23 3.998 -2.675 8.250 1.00 52.22 H new ATOM 0 HB2 HIS A 23 1.424 -1.554 9.136 1.00 13.51 H new ATOM 0 HB3 HIS A 23 2.820 -2.036 10.079 1.00 13.51 H new ATOM 0 HD1 HIS A 23 1.349 0.921 8.242 1.00 14.31 H new ATOM 0 HD2 HIS A 23 4.591 0.030 10.743 1.00 75.11 H new ATOM 0 HE1 HIS A 23 2.360 3.150 8.930 1.00 34.02 H new ATOM 378 N MET A 24 1.146 -2.333 6.608 1.00 70.25 N ATOM 379 CA MET A 24 0.118 -3.070 5.883 1.00 33.23 C ATOM 380 C MET A 24 0.742 -4.143 4.996 1.00 73.35 C ATOM 381 O MET A 24 0.193 -5.234 4.845 1.00 14.04 O ATOM 382 CB MET A 24 -0.722 -2.115 5.034 1.00 63.42 C ATOM 383 CG MET A 24 -2.015 -1.681 5.705 1.00 74.13 C ATOM 384 SD MET A 24 -3.243 -3.000 5.765 1.00 33.53 S ATOM 385 CE MET A 24 -4.684 -2.095 6.324 1.00 74.14 C ATOM 0 H MET A 24 1.033 -1.320 6.585 1.00 70.25 H new ATOM 0 HA MET A 24 -0.527 -3.558 6.614 1.00 33.23 H new ATOM 0 HB2 MET A 24 -0.128 -1.231 4.802 1.00 63.42 H new ATOM 0 HB3 MET A 24 -0.959 -2.598 4.086 1.00 63.42 H new ATOM 0 HG2 MET A 24 -1.799 -1.345 6.719 1.00 74.13 H new ATOM 0 HG3 MET A 24 -2.430 -0.828 5.168 1.00 74.13 H new ATOM 0 HE1 MET A 24 -5.530 -2.776 6.411 1.00 74.14 H new ATOM 0 HE2 MET A 24 -4.478 -1.647 7.296 1.00 74.14 H new ATOM 0 HE3 MET A 24 -4.922 -1.310 5.606 1.00 74.14 H new ATOM 395 N LYS A 25 1.892 -3.826 4.412 1.00 64.30 N ATOM 396 CA LYS A 25 2.592 -4.762 3.539 1.00 44.34 C ATOM 397 C LYS A 25 2.699 -6.136 4.192 1.00 41.41 C ATOM 398 O LYS A 25 2.447 -7.158 3.554 1.00 1.34 O ATOM 399 CB LYS A 25 3.988 -4.233 3.206 1.00 11.21 C ATOM 400 CG LYS A 25 3.982 -2.849 2.581 1.00 11.30 C ATOM 401 CD LYS A 25 4.664 -2.847 1.223 1.00 34.21 C ATOM 402 CE LYS A 25 6.165 -2.643 1.353 1.00 3.53 C ATOM 403 NZ LYS A 25 6.817 -2.452 0.029 1.00 20.32 N ATOM 0 H LYS A 25 2.360 -2.927 4.527 1.00 64.30 H new ATOM 0 HA LYS A 25 2.019 -4.861 2.617 1.00 44.34 H new ATOM 0 HB2 LYS A 25 4.585 -4.208 4.118 1.00 11.21 H new ATOM 0 HB3 LYS A 25 4.477 -4.928 2.524 1.00 11.21 H new ATOM 0 HG2 LYS A 25 2.954 -2.502 2.473 1.00 11.30 H new ATOM 0 HG3 LYS A 25 4.488 -2.147 3.244 1.00 11.30 H new ATOM 0 HD2 LYS A 25 4.467 -3.791 0.714 1.00 34.21 H new ATOM 0 HD3 LYS A 25 4.241 -2.056 0.603 1.00 34.21 H new ATOM 0 HE2 LYS A 25 6.360 -1.774 1.982 1.00 3.53 H new ATOM 0 HE3 LYS A 25 6.606 -3.505 1.854 1.00 3.53 H new ATOM 0 HZ1 LYS A 25 7.840 -2.316 0.162 1.00 20.32 H new ATOM 0 HZ2 LYS A 25 6.653 -3.291 -0.563 1.00 20.32 H new ATOM 0 HZ3 LYS A 25 6.415 -1.615 -0.439 1.00 20.32 H new ATOM 417 N ARG A 26 3.073 -6.153 5.468 1.00 25.34 N ATOM 418 CA ARG A 26 3.213 -7.402 6.206 1.00 42.53 C ATOM 419 C ARG A 26 1.990 -8.292 6.007 1.00 52.21 C ATOM 420 O ARG A 26 2.109 -9.512 5.903 1.00 12.13 O ATOM 421 CB ARG A 26 3.413 -7.118 7.697 1.00 12.33 C ATOM 422 CG ARG A 26 4.682 -6.342 8.004 1.00 5.22 C ATOM 423 CD ARG A 26 5.004 -6.365 9.490 1.00 45.15 C ATOM 424 NE ARG A 26 5.940 -7.432 9.832 1.00 32.44 N ATOM 425 CZ ARG A 26 6.639 -7.464 10.961 1.00 64.12 C ATOM 426 NH1 ARG A 26 6.507 -6.492 11.853 1.00 45.41 N ATOM 427 NH2 ARG A 26 7.470 -8.469 11.200 1.00 10.41 N ATOM 0 H ARG A 26 3.284 -5.316 6.011 1.00 25.34 H new ATOM 0 HA ARG A 26 4.088 -7.926 5.821 1.00 42.53 H new ATOM 0 HB2 ARG A 26 2.556 -6.558 8.070 1.00 12.33 H new ATOM 0 HB3 ARG A 26 3.436 -8.064 8.238 1.00 12.33 H new ATOM 0 HG2 ARG A 26 5.514 -6.768 7.444 1.00 5.22 H new ATOM 0 HG3 ARG A 26 4.568 -5.310 7.671 1.00 5.22 H new ATOM 0 HD2 ARG A 26 5.427 -5.404 9.784 1.00 45.15 H new ATOM 0 HD3 ARG A 26 4.083 -6.495 10.058 1.00 45.15 H new ATOM 0 HE ARG A 26 6.064 -8.195 9.167 1.00 32.44 H new ATOM 0 HH11 ARG A 26 5.868 -5.718 11.673 1.00 45.41 H new ATOM 0 HH12 ARG A 26 7.045 -6.518 12.719 1.00 45.41 H new ATOM 0 HH21 ARG A 26 7.573 -9.219 10.516 1.00 10.41 H new ATOM 0 HH22 ARG A 26 8.006 -8.492 12.067 1.00 10.41 H new ATOM 441 N ALA A 27 0.816 -7.672 5.955 1.00 31.24 N ATOM 442 CA ALA A 27 -0.428 -8.407 5.766 1.00 32.04 C ATOM 443 C ALA A 27 -0.343 -9.329 4.554 1.00 4.12 C ATOM 444 O ALA A 27 -0.688 -10.508 4.631 1.00 33.22 O ATOM 445 CB ALA A 27 -1.595 -7.442 5.617 1.00 71.10 C ATOM 0 H ALA A 27 0.700 -6.662 6.041 1.00 31.24 H new ATOM 0 HA ALA A 27 -0.593 -9.025 6.649 1.00 32.04 H new ATOM 0 HB1 ALA A 27 -2.517 -8.005 5.477 1.00 71.10 H new ATOM 0 HB2 ALA A 27 -1.677 -6.829 6.515 1.00 71.10 H new ATOM 0 HB3 ALA A 27 -1.427 -6.799 4.753 1.00 71.10 H new ATOM 451 N THR A 28 0.119 -8.784 3.433 1.00 41.13 N ATOM 452 CA THR A 28 0.248 -9.555 2.204 1.00 33.20 C ATOM 453 C THR A 28 1.170 -10.753 2.401 1.00 31.04 C ATOM 454 O THR A 28 1.100 -11.730 1.656 1.00 34.50 O ATOM 455 CB THR A 28 0.788 -8.689 1.050 1.00 33.05 C ATOM 456 OG1 THR A 28 0.228 -7.374 1.121 1.00 71.32 O ATOM 457 CG2 THR A 28 0.459 -9.315 -0.296 1.00 73.41 C ATOM 0 H THR A 28 0.410 -7.810 3.352 1.00 41.13 H new ATOM 0 HA THR A 28 -0.751 -9.907 1.946 1.00 33.20 H new ATOM 0 HB THR A 28 1.872 -8.627 1.148 1.00 33.05 H new ATOM 0 HG1 THR A 28 0.578 -6.829 0.385 1.00 71.32 H new ATOM 0 HG21 THR A 28 0.850 -8.686 -1.095 1.00 73.41 H new ATOM 0 HG22 THR A 28 0.913 -10.304 -0.358 1.00 73.41 H new ATOM 0 HG23 THR A 28 -0.622 -9.405 -0.401 1.00 73.41 H new ATOM 465 N GLN A 29 2.033 -10.669 3.408 1.00 53.12 N ATOM 466 CA GLN A 29 2.969 -11.748 3.702 1.00 20.25 C ATOM 467 C GLN A 29 2.281 -12.874 4.464 1.00 50.52 C ATOM 468 O GLN A 29 2.836 -13.963 4.619 1.00 44.22 O ATOM 469 CB GLN A 29 4.154 -11.217 4.512 1.00 61.31 C ATOM 470 CG GLN A 29 4.750 -9.937 3.950 1.00 63.33 C ATOM 471 CD GLN A 29 6.099 -9.606 4.556 1.00 65.32 C ATOM 472 OE1 GLN A 29 6.261 -8.579 5.216 1.00 10.33 O ATOM 473 NE2 GLN A 29 7.078 -10.476 4.334 1.00 73.40 N ATOM 0 H GLN A 29 2.104 -9.866 4.033 1.00 53.12 H new ATOM 0 HA GLN A 29 3.334 -12.146 2.755 1.00 20.25 H new ATOM 0 HB2 GLN A 29 3.831 -11.038 5.538 1.00 61.31 H new ATOM 0 HB3 GLN A 29 4.929 -11.982 4.551 1.00 61.31 H new ATOM 0 HG2 GLN A 29 4.855 -10.034 2.869 1.00 63.33 H new ATOM 0 HG3 GLN A 29 4.062 -9.111 4.131 1.00 63.33 H new ATOM 0 HE21 GLN A 29 6.900 -11.314 3.781 1.00 73.40 H new ATOM 0 HE22 GLN A 29 8.008 -10.306 4.716 1.00 73.40 H new ATOM 482 N ILE A 30 1.069 -12.606 4.940 1.00 22.32 N ATOM 483 CA ILE A 30 0.304 -13.598 5.686 1.00 63.21 C ATOM 484 C ILE A 30 1.003 -13.961 6.992 1.00 32.33 C ATOM 485 O ILE A 30 1.539 -15.058 7.153 1.00 2.11 O ATOM 486 CB ILE A 30 0.086 -14.879 4.859 1.00 32.11 C ATOM 487 CG1 ILE A 30 -0.432 -14.529 3.463 1.00 34.43 C ATOM 488 CG2 ILE A 30 -0.883 -15.811 5.572 1.00 4.10 C ATOM 489 CD1 ILE A 30 -0.639 -15.737 2.575 1.00 64.14 C ATOM 0 H ILE A 30 0.596 -11.710 4.822 1.00 22.32 H new ATOM 0 HA ILE A 30 -0.665 -13.150 5.907 1.00 63.21 H new ATOM 0 HB ILE A 30 1.042 -15.392 4.753 1.00 32.11 H new ATOM 0 HG12 ILE A 30 -1.376 -13.992 3.558 1.00 34.43 H new ATOM 0 HG13 ILE A 30 0.273 -13.851 2.982 1.00 34.43 H new ATOM 0 HG21 ILE A 30 -1.027 -16.712 4.975 1.00 4.10 H new ATOM 0 HG22 ILE A 30 -0.477 -16.082 6.546 1.00 4.10 H new ATOM 0 HG23 ILE A 30 -1.840 -15.307 5.706 1.00 4.10 H new ATOM 0 HD11 ILE A 30 -1.007 -15.414 1.601 1.00 64.14 H new ATOM 0 HD12 ILE A 30 0.308 -16.262 2.449 1.00 64.14 H new ATOM 0 HD13 ILE A 30 -1.367 -16.406 3.034 1.00 64.14 H new ATOM 501 N PRO A 31 0.996 -13.021 7.949 1.00 32.55 N ATOM 502 CA PRO A 31 1.623 -13.221 9.258 1.00 45.33 C ATOM 503 C PRO A 31 0.870 -14.234 10.113 1.00 12.21 C ATOM 504 O PRO A 31 -0.047 -14.903 9.637 1.00 22.54 O ATOM 505 CB PRO A 31 1.559 -11.831 9.897 1.00 3.01 C ATOM 506 CG PRO A 31 0.407 -11.160 9.231 1.00 34.24 C ATOM 507 CD PRO A 31 0.376 -11.691 7.824 1.00 55.40 C ATOM 0 HA PRO A 31 2.634 -13.619 9.169 1.00 45.33 H new ATOM 0 HB2 PRO A 31 1.409 -11.897 10.975 1.00 3.01 H new ATOM 0 HB3 PRO A 31 2.485 -11.279 9.737 1.00 3.01 H new ATOM 0 HG2 PRO A 31 -0.526 -11.378 9.751 1.00 34.24 H new ATOM 0 HG3 PRO A 31 0.529 -10.077 9.237 1.00 34.24 H new ATOM 0 HD2 PRO A 31 -0.643 -11.757 7.441 1.00 55.40 H new ATOM 0 HD3 PRO A 31 0.933 -11.050 7.140 1.00 55.40 H new ATOM 515 N SER A 32 1.263 -14.343 11.377 1.00 10.51 N ATOM 516 CA SER A 32 0.627 -15.279 12.298 1.00 43.45 C ATOM 517 C SER A 32 -0.146 -14.533 13.382 1.00 14.13 C ATOM 518 O SER A 32 -1.185 -14.999 13.852 1.00 20.13 O ATOM 519 CB SER A 32 1.676 -16.189 12.939 1.00 62.51 C ATOM 520 OG SER A 32 1.080 -17.359 13.470 1.00 55.32 O ATOM 0 H SER A 32 2.019 -13.795 11.788 1.00 10.51 H new ATOM 0 HA SER A 32 -0.075 -15.890 11.730 1.00 43.45 H new ATOM 0 HB2 SER A 32 2.426 -16.464 12.197 1.00 62.51 H new ATOM 0 HB3 SER A 32 2.195 -15.649 13.732 1.00 62.51 H new ATOM 0 HG SER A 32 1.772 -17.925 13.873 1.00 55.32 H new ATOM 526 N TYR A 33 0.368 -13.373 13.774 1.00 74.20 N ATOM 527 CA TYR A 33 -0.273 -12.563 14.804 1.00 24.15 C ATOM 528 C TYR A 33 -1.577 -11.961 14.292 1.00 60.41 C ATOM 529 O TYR A 33 -2.050 -12.305 13.208 1.00 52.33 O ATOM 530 CB TYR A 33 0.670 -11.449 15.265 1.00 1.10 C ATOM 531 CG TYR A 33 0.807 -10.322 14.268 1.00 64.14 C ATOM 532 CD1 TYR A 33 1.642 -10.443 13.163 1.00 53.44 C ATOM 533 CD2 TYR A 33 0.105 -9.134 14.430 1.00 64.12 C ATOM 534 CE1 TYR A 33 1.771 -9.414 12.249 1.00 11.33 C ATOM 535 CE2 TYR A 33 0.227 -8.101 13.521 1.00 70.11 C ATOM 536 CZ TYR A 33 1.062 -8.246 12.433 1.00 30.43 C ATOM 537 OH TYR A 33 1.188 -7.219 11.525 1.00 70.14 O ATOM 0 H TYR A 33 1.226 -12.972 13.395 1.00 74.20 H new ATOM 0 HA TYR A 33 -0.502 -13.211 15.650 1.00 24.15 H new ATOM 0 HB2 TYR A 33 0.307 -11.045 16.210 1.00 1.10 H new ATOM 0 HB3 TYR A 33 1.655 -11.874 15.458 1.00 1.10 H new ATOM 0 HD1 TYR A 33 2.199 -11.356 13.016 1.00 53.44 H new ATOM 0 HD2 TYR A 33 -0.548 -9.016 15.282 1.00 64.12 H new ATOM 0 HE1 TYR A 33 2.424 -9.524 11.396 1.00 11.33 H new ATOM 0 HE2 TYR A 33 -0.328 -7.185 13.661 1.00 70.11 H new ATOM 0 HH TYR A 33 0.621 -6.468 11.800 1.00 70.14 H new ATOM 547 N LYS A 34 -2.154 -11.059 15.079 1.00 74.24 N ATOM 548 CA LYS A 34 -3.403 -10.405 14.707 1.00 14.24 C ATOM 549 C LYS A 34 -3.226 -8.893 14.635 1.00 43.42 C ATOM 550 O LYS A 34 -2.708 -8.274 15.566 1.00 73.43 O ATOM 551 CB LYS A 34 -4.504 -10.755 15.712 1.00 71.51 C ATOM 552 CG LYS A 34 -4.152 -10.404 17.146 1.00 5.22 C ATOM 553 CD LYS A 34 -4.683 -9.033 17.532 1.00 13.22 C ATOM 554 CE LYS A 34 -5.344 -9.057 18.901 1.00 44.03 C ATOM 555 NZ LYS A 34 -6.497 -9.998 18.945 1.00 63.11 N ATOM 0 H LYS A 34 -1.776 -10.764 15.979 1.00 74.24 H new ATOM 0 HA LYS A 34 -3.693 -10.765 13.720 1.00 14.24 H new ATOM 0 HB2 LYS A 34 -5.419 -10.232 15.433 1.00 71.51 H new ATOM 0 HB3 LYS A 34 -4.715 -11.822 15.649 1.00 71.51 H new ATOM 0 HG2 LYS A 34 -4.565 -11.157 17.817 1.00 5.22 H new ATOM 0 HG3 LYS A 34 -3.069 -10.424 17.271 1.00 5.22 H new ATOM 0 HD2 LYS A 34 -3.865 -8.312 17.534 1.00 13.22 H new ATOM 0 HD3 LYS A 34 -5.402 -8.697 16.785 1.00 13.22 H new ATOM 0 HE2 LYS A 34 -4.610 -9.347 19.653 1.00 44.03 H new ATOM 0 HE3 LYS A 34 -5.684 -8.054 19.157 1.00 44.03 H new ATOM 0 HZ1 LYS A 34 -7.357 -9.481 19.218 1.00 63.11 H new ATOM 0 HZ2 LYS A 34 -6.633 -10.425 18.006 1.00 63.11 H new ATOM 0 HZ3 LYS A 34 -6.308 -10.747 19.642 1.00 63.11 H new ATOM 569 N LYS A 35 -3.659 -8.302 13.527 1.00 54.31 N ATOM 570 CA LYS A 35 -3.551 -6.860 13.336 1.00 30.15 C ATOM 571 C LYS A 35 -4.923 -6.198 13.407 1.00 30.34 C ATOM 572 O LYS A 35 -5.140 -5.132 12.830 1.00 21.45 O ATOM 573 CB LYS A 35 -2.894 -6.553 11.989 1.00 64.42 C ATOM 574 CG LYS A 35 -3.433 -7.391 10.843 1.00 32.35 C ATOM 575 CD LYS A 35 -2.926 -6.893 9.500 1.00 24.15 C ATOM 576 CE LYS A 35 -3.789 -5.762 8.962 1.00 51.32 C ATOM 577 NZ LYS A 35 -3.369 -4.439 9.502 1.00 24.15 N ATOM 0 H LYS A 35 -4.088 -8.799 12.747 1.00 54.31 H new ATOM 0 HA LYS A 35 -2.931 -6.457 14.137 1.00 30.15 H new ATOM 0 HB2 LYS A 35 -3.039 -5.498 11.756 1.00 64.42 H new ATOM 0 HB3 LYS A 35 -1.820 -6.716 12.073 1.00 64.42 H new ATOM 0 HG2 LYS A 35 -3.137 -8.431 10.981 1.00 32.35 H new ATOM 0 HG3 LYS A 35 -4.523 -7.365 10.854 1.00 32.35 H new ATOM 0 HD2 LYS A 35 -1.897 -6.549 9.603 1.00 24.15 H new ATOM 0 HD3 LYS A 35 -2.917 -7.716 8.786 1.00 24.15 H new ATOM 0 HE2 LYS A 35 -3.729 -5.746 7.874 1.00 51.32 H new ATOM 0 HE3 LYS A 35 -4.832 -5.946 9.221 1.00 51.32 H new ATOM 0 HZ1 LYS A 35 -3.386 -3.732 8.740 1.00 24.15 H new ATOM 0 HZ2 LYS A 35 -4.022 -4.149 10.258 1.00 24.15 H new ATOM 0 HZ3 LYS A 35 -2.405 -4.511 9.886 1.00 24.15 H new ATOM 591 N LEU A 36 -5.846 -6.834 14.119 1.00 51.40 N ATOM 592 CA LEU A 36 -7.197 -6.305 14.269 1.00 34.14 C ATOM 593 C LEU A 36 -7.211 -5.100 15.204 1.00 15.52 C ATOM 594 O LEU A 36 -8.070 -4.225 15.093 1.00 34.24 O ATOM 595 CB LEU A 36 -8.135 -7.390 14.801 1.00 5.01 C ATOM 596 CG LEU A 36 -8.078 -7.646 16.308 1.00 21.41 C ATOM 597 CD1 LEU A 36 -9.082 -6.767 17.037 1.00 54.11 C ATOM 598 CD2 LEU A 36 -8.334 -9.116 16.609 1.00 64.10 C ATOM 0 H LEU A 36 -5.684 -7.718 14.602 1.00 51.40 H new ATOM 0 HA LEU A 36 -7.545 -5.982 13.288 1.00 34.14 H new ATOM 0 HB2 LEU A 36 -9.157 -7.120 14.537 1.00 5.01 H new ATOM 0 HB3 LEU A 36 -7.908 -8.323 14.285 1.00 5.01 H new ATOM 0 HG LEU A 36 -7.079 -7.392 16.663 1.00 21.41 H new ATOM 0 HD11 LEU A 36 -9.027 -6.963 18.108 1.00 54.11 H new ATOM 0 HD12 LEU A 36 -8.852 -5.718 16.848 1.00 54.11 H new ATOM 0 HD13 LEU A 36 -10.087 -6.989 16.679 1.00 54.11 H new ATOM 0 HD21 LEU A 36 -8.290 -9.280 17.686 1.00 64.10 H new ATOM 0 HD22 LEU A 36 -9.320 -9.397 16.239 1.00 64.10 H new ATOM 0 HD23 LEU A 36 -7.576 -9.725 16.118 1.00 64.10 H new ATOM 610 N ILE A 37 -6.253 -5.062 16.125 1.00 21.44 N ATOM 611 CA ILE A 37 -6.153 -3.963 17.076 1.00 42.12 C ATOM 612 C ILE A 37 -6.029 -2.624 16.358 1.00 41.43 C ATOM 613 O ILE A 37 -5.288 -2.496 15.385 1.00 72.04 O ATOM 614 CB ILE A 37 -4.947 -4.142 18.018 1.00 73.23 C ATOM 615 CG1 ILE A 37 -5.052 -5.471 18.768 1.00 4.21 C ATOM 616 CG2 ILE A 37 -4.863 -2.981 18.997 1.00 64.10 C ATOM 617 CD1 ILE A 37 -6.286 -5.581 19.635 1.00 51.42 C ATOM 0 H ILE A 37 -5.536 -5.780 16.232 1.00 21.44 H new ATOM 0 HA ILE A 37 -7.069 -3.972 17.666 1.00 42.12 H new ATOM 0 HB ILE A 37 -4.036 -4.154 17.420 1.00 73.23 H new ATOM 0 HG12 ILE A 37 -5.052 -6.287 18.046 1.00 4.21 H new ATOM 0 HG13 ILE A 37 -4.167 -5.597 19.392 1.00 4.21 H new ATOM 0 HG21 ILE A 37 -4.006 -3.122 19.656 1.00 64.10 H new ATOM 0 HG22 ILE A 37 -4.747 -2.048 18.446 1.00 64.10 H new ATOM 0 HG23 ILE A 37 -5.775 -2.940 19.592 1.00 64.10 H new ATOM 0 HD11 ILE A 37 -6.294 -6.549 20.136 1.00 51.42 H new ATOM 0 HD12 ILE A 37 -6.279 -4.786 20.381 1.00 51.42 H new ATOM 0 HD13 ILE A 37 -7.177 -5.487 19.014 1.00 51.42 H new ATOM 629 N MET A 38 -6.758 -1.627 16.849 1.00 64.45 N ATOM 630 CA MET A 38 -6.728 -0.294 16.256 1.00 30.13 C ATOM 631 C MET A 38 -5.731 0.602 16.984 1.00 24.20 C ATOM 632 O MET A 38 -4.871 1.225 16.361 1.00 23.04 O ATOM 633 CB MET A 38 -8.121 0.336 16.294 1.00 64.34 C ATOM 634 CG MET A 38 -9.174 -0.473 15.556 1.00 72.32 C ATOM 635 SD MET A 38 -10.511 0.552 14.911 1.00 53.35 S ATOM 636 CE MET A 38 -11.908 -0.551 15.107 1.00 34.43 C ATOM 0 H MET A 38 -7.376 -1.716 17.655 1.00 64.45 H new ATOM 0 HA MET A 38 -6.411 -0.392 15.218 1.00 30.13 H new ATOM 0 HB2 MET A 38 -8.429 0.455 17.333 1.00 64.34 H new ATOM 0 HB3 MET A 38 -8.071 1.334 15.860 1.00 64.34 H new ATOM 0 HG2 MET A 38 -8.703 -1.010 14.732 1.00 72.32 H new ATOM 0 HG3 MET A 38 -9.589 -1.223 16.230 1.00 72.32 H new ATOM 0 HE1 MET A 38 -12.813 -0.059 14.751 1.00 34.43 H new ATOM 0 HE2 MET A 38 -11.738 -1.460 14.529 1.00 34.43 H new ATOM 0 HE3 MET A 38 -12.025 -0.807 16.160 1.00 34.43 H new ATOM 646 N TYR A 39 -5.852 0.663 18.306 1.00 34.34 N ATOM 647 CA TYR A 39 -4.963 1.485 19.118 1.00 21.21 C ATOM 648 C TYR A 39 -3.512 1.043 18.955 1.00 64.14 C ATOM 649 O TYR A 39 -2.587 1.794 19.258 1.00 62.01 O ATOM 650 CB TYR A 39 -5.369 1.410 20.591 1.00 33.02 C ATOM 651 CG TYR A 39 -6.622 2.190 20.914 1.00 63.44 C ATOM 652 CD1 TYR A 39 -7.879 1.678 20.618 1.00 54.51 C ATOM 653 CD2 TYR A 39 -6.550 3.441 21.514 1.00 45.25 C ATOM 654 CE1 TYR A 39 -9.028 2.387 20.912 1.00 44.01 C ATOM 655 CE2 TYR A 39 -7.693 4.158 21.812 1.00 31.43 C ATOM 656 CZ TYR A 39 -8.929 3.627 21.508 1.00 54.31 C ATOM 657 OH TYR A 39 -10.070 4.338 21.803 1.00 55.01 O ATOM 658 OXT TYR A 39 -3.210 -0.325 18.418 1.00 50.50 O ATOM 0 H TYR A 39 -6.557 0.153 18.838 1.00 34.34 H new ATOM 0 HA TYR A 39 -5.050 2.516 18.776 1.00 21.21 H new ATOM 0 HB2 TYR A 39 -5.521 0.366 20.865 1.00 33.02 H new ATOM 0 HB3 TYR A 39 -4.550 1.785 21.205 1.00 33.02 H new ATOM 0 HD1 TYR A 39 -7.960 0.708 20.150 1.00 54.51 H new ATOM 0 HD2 TYR A 39 -5.584 3.860 21.752 1.00 45.25 H new ATOM 0 HE1 TYR A 39 -9.997 1.973 20.677 1.00 44.01 H new ATOM 0 HE2 TYR A 39 -7.619 5.128 22.280 1.00 31.43 H new ATOM 0 HH TYR A 39 -9.826 5.190 22.221 1.00 55.01 H new TER 668 TYR A 39