USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 310 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 22:sc= 0.89 USER MOD Single : A 3 GLN : amide:sc= -0.0143 X(o=-0.014,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.0207 (180deg=-0.166) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.0445 K(o=-0.045,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.502) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 67:sc= 1.3 USER MOD Single : A 36 THR OG1 : rot -11:sc= -0.217 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00564) USER MOD Single : A 42 LYS NZ :NH3+ 154:sc= -0.224 (180deg=-0.782) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.241 -19.428 -6.219 1.00 20.04 N ATOM 2 CA GLY A 1 13.336 -19.025 -5.355 1.00 65.53 C ATOM 3 C GLY A 1 13.077 -17.696 -4.672 1.00 74.30 C ATOM 4 O GLY A 1 12.324 -17.627 -3.701 1.00 70.22 O ATOM 0 H1 GLY A 1 12.466 -20.342 -6.662 1.00 20.04 H new ATOM 0 H2 GLY A 1 11.371 -19.521 -5.657 1.00 20.04 H new ATOM 0 H3 GLY A 1 12.100 -18.710 -6.958 1.00 20.04 H new ATOM 0 HA2 GLY A 1 13.500 -19.793 -4.599 1.00 65.53 H new ATOM 0 HA3 GLY A 1 14.252 -18.956 -5.942 1.00 65.53 H new ATOM 8 N SER A 2 13.703 -16.640 -5.180 1.00 62.31 N ATOM 9 CA SER A 2 13.541 -15.308 -4.608 1.00 61.10 C ATOM 10 C SER A 2 13.860 -14.232 -5.642 1.00 41.12 C ATOM 11 O SER A 2 15.005 -14.087 -6.069 1.00 71.23 O ATOM 12 CB SER A 2 14.445 -15.140 -3.385 1.00 35.54 C ATOM 13 OG SER A 2 15.812 -15.139 -3.758 1.00 23.11 O ATOM 0 H SER A 2 14.327 -16.680 -5.986 1.00 62.31 H new ATOM 0 HA SER A 2 12.502 -15.196 -4.299 1.00 61.10 H new ATOM 0 HB2 SER A 2 14.203 -14.207 -2.875 1.00 35.54 H new ATOM 0 HB3 SER A 2 14.258 -15.948 -2.677 1.00 35.54 H new ATOM 0 HG SER A 2 15.893 -14.897 -4.704 1.00 23.11 H new ATOM 18 N GLN A 3 12.839 -13.480 -6.038 1.00 24.34 N ATOM 19 CA GLN A 3 13.009 -12.417 -7.021 1.00 30.42 C ATOM 20 C GLN A 3 12.267 -11.154 -6.594 1.00 52.55 C ATOM 21 O GLN A 3 11.390 -10.665 -7.305 1.00 74.44 O ATOM 22 CB GLN A 3 12.509 -12.876 -8.392 1.00 45.33 C ATOM 23 CG GLN A 3 13.004 -12.013 -9.541 1.00 42.23 C ATOM 24 CD GLN A 3 12.236 -12.252 -10.825 1.00 73.43 C ATOM 25 OE1 GLN A 3 12.782 -12.761 -11.805 1.00 42.44 O ATOM 26 NE2 GLN A 3 10.958 -11.889 -10.828 1.00 10.14 N ATOM 0 H GLN A 3 11.885 -13.587 -5.693 1.00 24.34 H new ATOM 0 HA GLN A 3 14.072 -12.187 -7.087 1.00 30.42 H new ATOM 0 HB2 GLN A 3 12.826 -13.905 -8.559 1.00 45.33 H new ATOM 0 HB3 GLN A 3 11.419 -12.875 -8.391 1.00 45.33 H new ATOM 0 HG2 GLN A 3 12.921 -10.962 -9.263 1.00 42.23 H new ATOM 0 HG3 GLN A 3 14.061 -12.215 -9.712 1.00 42.23 H new ATOM 0 HE21 GLN A 3 10.545 -11.471 -9.995 1.00 10.14 H new ATOM 0 HE22 GLN A 3 10.390 -12.029 -11.664 1.00 10.14 H new ATOM 33 N LYS A 4 12.626 -10.631 -5.425 1.00 74.00 N ATOM 34 CA LYS A 4 11.996 -9.425 -4.901 1.00 21.40 C ATOM 35 C LYS A 4 12.956 -8.242 -4.958 1.00 44.21 C ATOM 36 O LYS A 4 12.583 -7.146 -5.379 1.00 23.04 O ATOM 37 CB LYS A 4 11.533 -9.652 -3.461 1.00 41.42 C ATOM 38 CG LYS A 4 10.398 -10.654 -3.337 1.00 40.11 C ATOM 39 CD LYS A 4 9.051 -10.008 -3.613 1.00 74.52 C ATOM 40 CE LYS A 4 7.925 -10.744 -2.903 1.00 23.32 C ATOM 41 NZ LYS A 4 7.961 -10.527 -1.430 1.00 23.34 N ATOM 0 H LYS A 4 13.350 -11.024 -4.823 1.00 74.00 H new ATOM 0 HA LYS A 4 11.130 -9.197 -5.522 1.00 21.40 H new ATOM 0 HB2 LYS A 4 12.379 -9.998 -2.867 1.00 41.42 H new ATOM 0 HB3 LYS A 4 11.214 -8.700 -3.037 1.00 41.42 H new ATOM 0 HG2 LYS A 4 10.559 -11.475 -4.036 1.00 40.11 H new ATOM 0 HG3 LYS A 4 10.398 -11.083 -2.335 1.00 40.11 H new ATOM 0 HD2 LYS A 4 9.071 -8.968 -3.286 1.00 74.52 H new ATOM 0 HD3 LYS A 4 8.863 -10.001 -4.687 1.00 74.52 H new ATOM 0 HE2 LYS A 4 6.966 -10.406 -3.296 1.00 23.32 H new ATOM 0 HE3 LYS A 4 7.999 -11.811 -3.115 1.00 23.32 H new ATOM 0 HZ1 LYS A 4 7.033 -10.758 -1.022 1.00 23.34 H new ATOM 0 HZ2 LYS A 4 8.687 -11.139 -1.007 1.00 23.34 H new ATOM 0 HZ3 LYS A 4 8.188 -9.532 -1.231 1.00 23.34 H new ATOM 51 N LEU A 5 14.193 -8.469 -4.531 1.00 12.44 N ATOM 52 CA LEU A 5 15.209 -7.421 -4.535 1.00 41.04 C ATOM 53 C LEU A 5 15.539 -6.988 -5.960 1.00 32.02 C ATOM 54 O LEU A 5 15.724 -5.801 -6.231 1.00 35.04 O ATOM 55 CB LEU A 5 16.477 -7.910 -3.832 1.00 64.44 C ATOM 56 CG LEU A 5 17.312 -6.836 -3.135 1.00 54.44 C ATOM 57 CD1 LEU A 5 17.782 -5.792 -4.135 1.00 11.32 C ATOM 58 CD2 LEU A 5 16.517 -6.183 -2.014 1.00 70.42 C ATOM 0 H LEU A 5 14.517 -9.369 -4.177 1.00 12.44 H new ATOM 0 HA LEU A 5 14.811 -6.561 -3.997 1.00 41.04 H new ATOM 0 HB2 LEU A 5 16.193 -8.659 -3.092 1.00 64.44 H new ATOM 0 HB3 LEU A 5 17.106 -8.411 -4.567 1.00 64.44 H new ATOM 0 HG LEU A 5 18.190 -7.314 -2.699 1.00 54.44 H new ATOM 0 HD11 LEU A 5 18.375 -5.036 -3.620 1.00 11.32 H new ATOM 0 HD12 LEU A 5 18.391 -6.271 -4.902 1.00 11.32 H new ATOM 0 HD13 LEU A 5 16.917 -5.320 -4.601 1.00 11.32 H new ATOM 0 HD21 LEU A 5 17.129 -5.421 -1.530 1.00 70.42 H new ATOM 0 HD22 LEU A 5 15.620 -5.720 -2.426 1.00 70.42 H new ATOM 0 HD23 LEU A 5 16.232 -6.939 -1.282 1.00 70.42 H new ATOM 69 N VAL A 6 15.610 -7.957 -6.866 1.00 22.44 N ATOM 70 CA VAL A 6 15.913 -7.675 -8.265 1.00 54.45 C ATOM 71 C VAL A 6 14.910 -6.693 -8.858 1.00 13.40 C ATOM 72 O VAL A 6 15.286 -5.755 -9.561 1.00 10.04 O ATOM 73 CB VAL A 6 15.915 -8.964 -9.109 1.00 53.21 C ATOM 74 CG1 VAL A 6 16.309 -8.660 -10.546 1.00 13.14 C ATOM 75 CG2 VAL A 6 16.848 -9.999 -8.499 1.00 33.32 C ATOM 0 H VAL A 6 15.462 -8.944 -6.657 1.00 22.44 H new ATOM 0 HA VAL A 6 16.908 -7.231 -8.290 1.00 54.45 H new ATOM 0 HB VAL A 6 14.906 -9.376 -9.113 1.00 53.21 H new ATOM 0 HG11 VAL A 6 16.305 -9.582 -11.127 1.00 13.14 H new ATOM 0 HG12 VAL A 6 15.597 -7.956 -10.977 1.00 13.14 H new ATOM 0 HG13 VAL A 6 17.308 -8.224 -10.565 1.00 13.14 H new ATOM 0 HG21 VAL A 6 16.837 -10.903 -9.108 1.00 33.32 H new ATOM 0 HG22 VAL A 6 17.861 -9.599 -8.462 1.00 33.32 H new ATOM 0 HG23 VAL A 6 16.515 -10.238 -7.489 1.00 33.32 H new ATOM 85 N PHE A 7 13.632 -6.915 -8.571 1.00 44.25 N ATOM 86 CA PHE A 7 12.574 -6.048 -9.076 1.00 10.11 C ATOM 87 C PHE A 7 12.851 -4.589 -8.726 1.00 24.31 C ATOM 88 O PHE A 7 12.769 -3.708 -9.582 1.00 45.24 O ATOM 89 CB PHE A 7 11.220 -6.473 -8.504 1.00 71.23 C ATOM 90 CG PHE A 7 10.048 -5.879 -9.230 1.00 22.00 C ATOM 91 CD1 PHE A 7 9.837 -6.151 -10.572 1.00 45.45 C ATOM 92 CD2 PHE A 7 9.157 -5.047 -8.571 1.00 52.03 C ATOM 93 CE1 PHE A 7 8.760 -5.604 -11.242 1.00 1.32 C ATOM 94 CE2 PHE A 7 8.077 -4.497 -9.236 1.00 75.33 C ATOM 95 CZ PHE A 7 7.878 -4.777 -10.574 1.00 60.13 C ATOM 0 H PHE A 7 13.304 -7.688 -7.992 1.00 44.25 H new ATOM 0 HA PHE A 7 12.549 -6.144 -10.161 1.00 10.11 H new ATOM 0 HB2 PHE A 7 11.145 -7.560 -8.539 1.00 71.23 H new ATOM 0 HB3 PHE A 7 11.171 -6.183 -7.454 1.00 71.23 H new ATOM 0 HD1 PHE A 7 10.522 -6.798 -11.100 1.00 45.45 H new ATOM 0 HD2 PHE A 7 9.308 -4.825 -7.525 1.00 52.03 H new ATOM 0 HE1 PHE A 7 8.607 -5.823 -12.289 1.00 1.32 H new ATOM 0 HE2 PHE A 7 7.390 -3.850 -8.711 1.00 75.33 H new ATOM 0 HZ PHE A 7 7.035 -4.350 -11.097 1.00 60.13 H new ATOM 104 N PHE A 8 13.179 -4.342 -7.462 1.00 11.32 N ATOM 105 CA PHE A 8 13.468 -2.991 -6.997 1.00 24.44 C ATOM 106 C PHE A 8 14.719 -2.438 -7.673 1.00 24.34 C ATOM 107 O PHE A 8 14.733 -1.298 -8.139 1.00 12.30 O ATOM 108 CB PHE A 8 13.648 -2.979 -5.477 1.00 31.44 C ATOM 109 CG PHE A 8 14.018 -1.631 -4.928 1.00 4.14 C ATOM 110 CD1 PHE A 8 13.036 -0.724 -4.562 1.00 72.31 C ATOM 111 CD2 PHE A 8 15.347 -1.270 -4.778 1.00 64.12 C ATOM 112 CE1 PHE A 8 13.374 0.517 -4.057 1.00 32.02 C ATOM 113 CE2 PHE A 8 15.691 -0.031 -4.273 1.00 4.01 C ATOM 114 CZ PHE A 8 14.703 0.864 -3.911 1.00 1.14 C ATOM 0 H PHE A 8 13.251 -5.060 -6.741 1.00 11.32 H new ATOM 0 HA PHE A 8 12.623 -2.355 -7.261 1.00 24.44 H new ATOM 0 HB2 PHE A 8 12.723 -3.312 -5.007 1.00 31.44 H new ATOM 0 HB3 PHE A 8 14.421 -3.698 -5.205 1.00 31.44 H new ATOM 0 HD1 PHE A 8 11.995 -0.990 -4.673 1.00 72.31 H new ATOM 0 HD2 PHE A 8 16.124 -1.966 -5.059 1.00 64.12 H new ATOM 0 HE1 PHE A 8 12.599 1.215 -3.777 1.00 32.02 H new ATOM 0 HE2 PHE A 8 16.731 0.238 -4.161 1.00 4.01 H new ATOM 0 HZ PHE A 8 14.969 1.833 -3.515 1.00 1.14 H new ATOM 123 N ALA A 9 15.766 -3.253 -7.724 1.00 53.42 N ATOM 124 CA ALA A 9 17.021 -2.847 -8.343 1.00 32.32 C ATOM 125 C ALA A 9 16.831 -2.557 -9.828 1.00 72.21 C ATOM 126 O ALA A 9 17.578 -1.777 -10.417 1.00 14.35 O ATOM 127 CB ALA A 9 18.080 -3.922 -8.145 1.00 71.30 C ATOM 0 H ALA A 9 15.770 -4.199 -7.344 1.00 53.42 H new ATOM 0 HA ALA A 9 17.356 -1.929 -7.859 1.00 32.32 H new ATOM 0 HB1 ALA A 9 19.012 -3.605 -8.613 1.00 71.30 H new ATOM 0 HB2 ALA A 9 18.244 -4.079 -7.079 1.00 71.30 H new ATOM 0 HB3 ALA A 9 17.743 -4.853 -8.601 1.00 71.30 H new ATOM 133 N GLU A 10 15.827 -3.189 -10.427 1.00 42.15 N ATOM 134 CA GLU A 10 15.540 -2.999 -11.843 1.00 32.03 C ATOM 135 C GLU A 10 14.724 -1.730 -12.068 1.00 5.23 C ATOM 136 O GLU A 10 14.968 -0.981 -13.014 1.00 3.53 O ATOM 137 CB GLU A 10 14.788 -4.208 -12.402 1.00 33.42 C ATOM 138 CG GLU A 10 15.680 -5.408 -12.676 1.00 63.25 C ATOM 139 CD GLU A 10 16.322 -5.356 -14.048 1.00 34.33 C ATOM 140 OE1 GLU A 10 15.578 -5.270 -15.048 1.00 70.13 O ATOM 141 OE2 GLU A 10 17.567 -5.402 -14.123 1.00 53.11 O ATOM 0 H GLU A 10 15.198 -3.838 -9.953 1.00 42.15 H new ATOM 0 HA GLU A 10 16.490 -2.897 -12.368 1.00 32.03 H new ATOM 0 HB2 GLU A 10 14.009 -4.499 -11.697 1.00 33.42 H new ATOM 0 HB3 GLU A 10 14.289 -3.919 -13.327 1.00 33.42 H new ATOM 0 HG2 GLU A 10 16.460 -5.458 -11.916 1.00 63.25 H new ATOM 0 HG3 GLU A 10 15.091 -6.321 -12.589 1.00 63.25 H new ATOM 146 N ASP A 11 13.753 -1.496 -11.192 1.00 44.51 N ATOM 147 CA ASP A 11 12.900 -0.316 -11.293 1.00 72.31 C ATOM 148 C ASP A 11 13.678 0.949 -10.945 1.00 72.11 C ATOM 149 O ASP A 11 13.662 1.925 -11.694 1.00 1.55 O ATOM 150 CB ASP A 11 11.689 -0.457 -10.368 1.00 5.51 C ATOM 151 CG ASP A 11 10.786 0.760 -10.409 1.00 2.34 C ATOM 152 OD1 ASP A 11 10.157 0.998 -11.461 1.00 41.22 O ATOM 153 OD2 ASP A 11 10.709 1.475 -9.388 1.00 33.20 O ATOM 0 H ASP A 11 13.537 -2.107 -10.404 1.00 44.51 H new ATOM 0 HA ASP A 11 12.554 -0.235 -12.323 1.00 72.31 H new ATOM 0 HB2 ASP A 11 11.117 -1.340 -10.654 1.00 5.51 H new ATOM 0 HB3 ASP A 11 12.032 -0.617 -9.346 1.00 5.51 H new ATOM 157 N VAL A 12 14.357 0.925 -9.802 1.00 34.34 N ATOM 158 CA VAL A 12 15.141 2.070 -9.355 1.00 54.13 C ATOM 159 C VAL A 12 14.255 3.289 -9.131 1.00 22.41 C ATOM 160 O VAL A 12 14.637 4.415 -9.447 1.00 0.51 O ATOM 161 CB VAL A 12 16.242 2.429 -10.372 1.00 72.42 C ATOM 162 CG1 VAL A 12 17.281 3.337 -9.734 1.00 14.32 C ATOM 163 CG2 VAL A 12 16.889 1.166 -10.922 1.00 0.22 C ATOM 0 H VAL A 12 14.380 0.125 -9.169 1.00 34.34 H new ATOM 0 HA VAL A 12 15.607 1.785 -8.412 1.00 54.13 H new ATOM 0 HB VAL A 12 15.786 2.967 -11.203 1.00 72.42 H new ATOM 0 HG11 VAL A 12 18.051 3.580 -10.467 1.00 14.32 H new ATOM 0 HG12 VAL A 12 16.802 4.255 -9.393 1.00 14.32 H new ATOM 0 HG13 VAL A 12 17.737 2.828 -8.885 1.00 14.32 H new ATOM 0 HG21 VAL A 12 17.664 1.437 -11.639 1.00 0.22 H new ATOM 0 HG22 VAL A 12 17.333 0.599 -10.104 1.00 0.22 H new ATOM 0 HG23 VAL A 12 16.134 0.556 -11.418 1.00 0.22 H new ATOM 173 N GLY A 13 13.066 3.057 -8.583 1.00 63.24 N ATOM 174 CA GLY A 13 12.142 4.147 -8.325 1.00 71.41 C ATOM 175 C GLY A 13 12.250 4.676 -6.909 1.00 3.31 C ATOM 176 O GLY A 13 12.247 3.906 -5.949 1.00 21.31 O ATOM 0 H GLY A 13 12.726 2.134 -8.313 1.00 63.24 H new ATOM 0 HA2 GLY A 13 12.336 4.957 -9.028 1.00 71.41 H new ATOM 0 HA3 GLY A 13 11.123 3.805 -8.505 1.00 71.41 H new ATOM 180 N SER A 14 12.348 5.995 -6.778 1.00 13.41 N ATOM 181 CA SER A 14 12.464 6.627 -5.469 1.00 52.33 C ATOM 182 C SER A 14 12.446 8.147 -5.596 1.00 63.05 C ATOM 183 O SER A 14 13.493 8.792 -5.613 1.00 52.54 O ATOM 184 CB SER A 14 13.752 6.177 -4.775 1.00 61.45 C ATOM 185 OG SER A 14 13.624 6.253 -3.365 1.00 21.24 O ATOM 0 H SER A 14 12.349 6.647 -7.563 1.00 13.41 H new ATOM 0 HA SER A 14 11.608 6.320 -4.867 1.00 52.33 H new ATOM 0 HB2 SER A 14 13.988 5.154 -5.067 1.00 61.45 H new ATOM 0 HB3 SER A 14 14.583 6.802 -5.102 1.00 61.45 H new ATOM 0 HG SER A 14 14.459 5.959 -2.944 1.00 21.24 H new ATOM 190 N ASN A 15 11.246 8.712 -5.685 1.00 4.34 N ATOM 191 CA ASN A 15 11.090 10.157 -5.811 1.00 72.22 C ATOM 192 C ASN A 15 9.758 10.613 -5.224 1.00 45.11 C ATOM 193 O ASN A 15 9.719 11.293 -4.197 1.00 34.32 O ATOM 194 CB ASN A 15 11.183 10.575 -7.280 1.00 74.34 C ATOM 195 CG ASN A 15 11.442 12.060 -7.443 1.00 33.24 C ATOM 196 OD1 ASN A 15 11.398 12.819 -6.476 1.00 54.53 O ATOM 197 ND2 ASN A 15 11.713 12.481 -8.673 1.00 3.22 N ATOM 0 H ASN A 15 10.369 8.192 -5.672 1.00 4.34 H new ATOM 0 HA ASN A 15 11.895 10.635 -5.253 1.00 72.22 H new ATOM 0 HB2 ASN A 15 11.982 10.014 -7.765 1.00 74.34 H new ATOM 0 HB3 ASN A 15 10.256 10.313 -7.789 1.00 74.34 H new ATOM 0 HD21 ASN A 15 11.895 13.470 -8.845 1.00 3.22 H new ATOM 0 HD22 ASN A 15 11.739 11.816 -9.446 1.00 3.22 H new ATOM 203 N LYS A 16 8.667 10.235 -5.882 1.00 72.12 N ATOM 204 CA LYS A 16 7.332 10.602 -5.425 1.00 3.23 C ATOM 205 C LYS A 16 6.320 9.516 -5.774 1.00 72.34 C ATOM 206 O LYS A 16 5.877 8.765 -4.905 1.00 23.14 O ATOM 207 CB LYS A 16 6.904 11.932 -6.052 1.00 74.02 C ATOM 208 CG LYS A 16 7.503 13.147 -5.366 1.00 44.11 C ATOM 209 CD LYS A 16 6.657 14.389 -5.593 1.00 34.41 C ATOM 210 CE LYS A 16 7.009 15.070 -6.907 1.00 41.23 C ATOM 211 NZ LYS A 16 6.311 14.444 -8.062 1.00 21.43 N ATOM 0 H LYS A 16 8.681 9.674 -6.734 1.00 72.12 H new ATOM 0 HA LYS A 16 7.363 10.711 -4.341 1.00 3.23 H new ATOM 0 HB2 LYS A 16 7.193 11.939 -7.103 1.00 74.02 H new ATOM 0 HB3 LYS A 16 5.817 12.006 -6.020 1.00 74.02 H new ATOM 0 HG2 LYS A 16 7.591 12.956 -4.296 1.00 44.11 H new ATOM 0 HG3 LYS A 16 8.511 13.319 -5.743 1.00 44.11 H new ATOM 0 HD2 LYS A 16 5.602 14.117 -5.594 1.00 34.41 H new ATOM 0 HD3 LYS A 16 6.805 15.087 -4.769 1.00 34.41 H new ATOM 0 HE2 LYS A 16 6.743 16.126 -6.851 1.00 41.23 H new ATOM 0 HE3 LYS A 16 8.086 15.021 -7.064 1.00 41.23 H new ATOM 0 HZ1 LYS A 16 6.205 15.144 -8.824 1.00 21.43 H new ATOM 0 HZ2 LYS A 16 6.868 13.637 -8.408 1.00 21.43 H new ATOM 0 HZ3 LYS A 16 5.372 14.114 -7.762 1.00 21.43 H new ATOM 221 N GLY A 17 5.960 9.435 -7.052 1.00 65.04 N ATOM 222 CA GLY A 17 5.003 8.437 -7.491 1.00 40.02 C ATOM 223 C GLY A 17 5.557 7.028 -7.410 1.00 51.20 C ATOM 224 O GLY A 17 4.831 6.085 -7.096 1.00 50.33 O ATOM 0 H GLY A 17 6.314 10.043 -7.790 1.00 65.04 H new ATOM 0 HA2 GLY A 17 4.104 8.506 -6.879 1.00 40.02 H new ATOM 0 HA3 GLY A 17 4.707 8.649 -8.518 1.00 40.02 H new ATOM 228 N ALA A 18 6.847 6.884 -7.695 1.00 43.51 N ATOM 229 CA ALA A 18 7.498 5.581 -7.651 1.00 13.04 C ATOM 230 C ALA A 18 7.240 4.882 -6.322 1.00 44.34 C ATOM 231 O ALA A 18 6.795 3.735 -6.288 1.00 71.41 O ATOM 232 CB ALA A 18 8.993 5.729 -7.891 1.00 51.51 C ATOM 0 H ALA A 18 7.462 7.654 -7.959 1.00 43.51 H new ATOM 0 HA ALA A 18 7.074 4.964 -8.443 1.00 13.04 H new ATOM 0 HB1 ALA A 18 9.466 4.748 -7.855 1.00 51.51 H new ATOM 0 HB2 ALA A 18 9.162 6.178 -8.870 1.00 51.51 H new ATOM 0 HB3 ALA A 18 9.424 6.368 -7.120 1.00 51.51 H new ATOM 238 N ILE A 19 7.524 5.580 -5.227 1.00 1.31 N ATOM 239 CA ILE A 19 7.322 5.026 -3.893 1.00 20.35 C ATOM 240 C ILE A 19 5.909 4.473 -3.737 1.00 15.13 C ATOM 241 O ILE A 19 5.719 3.363 -3.239 1.00 32.42 O ATOM 242 CB ILE A 19 7.572 6.082 -2.802 1.00 70.14 C ATOM 243 CG1 ILE A 19 9.003 6.615 -2.893 1.00 34.20 C ATOM 244 CG2 ILE A 19 7.308 5.492 -1.424 1.00 75.23 C ATOM 245 CD1 ILE A 19 9.166 8.010 -2.335 1.00 62.24 C ATOM 0 H ILE A 19 7.895 6.530 -5.237 1.00 1.31 H new ATOM 0 HA ILE A 19 8.042 4.216 -3.774 1.00 20.35 H new ATOM 0 HB ILE A 19 6.885 6.913 -2.959 1.00 70.14 H new ATOM 0 HG12 ILE A 19 9.669 5.938 -2.357 1.00 34.20 H new ATOM 0 HG13 ILE A 19 9.318 6.611 -3.937 1.00 34.20 H new ATOM 0 HG21 ILE A 19 7.489 6.251 -0.663 1.00 75.23 H new ATOM 0 HG22 ILE A 19 6.272 5.157 -1.364 1.00 75.23 H new ATOM 0 HG23 ILE A 19 7.973 4.645 -1.257 1.00 75.23 H new ATOM 0 HD11 ILE A 19 10.206 8.322 -2.433 1.00 62.24 H new ATOM 0 HD12 ILE A 19 8.527 8.699 -2.886 1.00 62.24 H new ATOM 0 HD13 ILE A 19 8.883 8.016 -1.282 1.00 62.24 H new ATOM 256 N ILE A 20 4.924 5.252 -4.167 1.00 64.13 N ATOM 257 CA ILE A 20 3.528 4.839 -4.076 1.00 3.34 C ATOM 258 C ILE A 20 3.290 3.538 -4.836 1.00 1.24 C ATOM 259 O ILE A 20 2.818 2.554 -4.270 1.00 33.43 O ATOM 260 CB ILE A 20 2.583 5.922 -4.628 1.00 24.01 C ATOM 261 CG1 ILE A 20 2.755 7.226 -3.846 1.00 41.43 C ATOM 262 CG2 ILE A 20 1.139 5.448 -4.566 1.00 72.14 C ATOM 263 CD1 ILE A 20 2.678 8.465 -4.710 1.00 30.24 C ATOM 0 H ILE A 20 5.065 6.173 -4.582 1.00 64.13 H new ATOM 0 HA ILE A 20 3.313 4.685 -3.019 1.00 3.34 H new ATOM 0 HB ILE A 20 2.839 6.109 -5.671 1.00 24.01 H new ATOM 0 HG12 ILE A 20 1.986 7.282 -3.076 1.00 41.43 H new ATOM 0 HG13 ILE A 20 3.718 7.209 -3.335 1.00 41.43 H new ATOM 0 HG21 ILE A 20 0.484 6.225 -4.960 1.00 72.14 H new ATOM 0 HG22 ILE A 20 1.027 4.543 -5.162 1.00 72.14 H new ATOM 0 HG23 ILE A 20 0.870 5.236 -3.531 1.00 72.14 H new ATOM 0 HD11 ILE A 20 2.808 9.351 -4.088 1.00 30.24 H new ATOM 0 HD12 ILE A 20 3.464 8.432 -5.464 1.00 30.24 H new ATOM 0 HD13 ILE A 20 1.706 8.506 -5.201 1.00 30.24 H new ATOM 274 N GLY A 21 3.624 3.542 -6.124 1.00 24.52 N ATOM 275 CA GLY A 21 3.441 2.357 -6.940 1.00 32.54 C ATOM 276 C GLY A 21 4.206 1.162 -6.408 1.00 15.30 C ATOM 277 O GLY A 21 3.738 0.025 -6.495 1.00 3.24 O ATOM 0 H GLY A 21 4.018 4.345 -6.615 1.00 24.52 H new ATOM 0 HA2 GLY A 21 2.380 2.113 -6.988 1.00 32.54 H new ATOM 0 HA3 GLY A 21 3.766 2.568 -7.959 1.00 32.54 H new ATOM 281 N LEU A 22 5.387 1.416 -5.854 1.00 33.05 N ATOM 282 CA LEU A 22 6.220 0.351 -5.307 1.00 2.31 C ATOM 283 C LEU A 22 5.522 -0.343 -4.143 1.00 21.22 C ATOM 284 O LEU A 22 5.366 -1.564 -4.139 1.00 4.14 O ATOM 285 CB LEU A 22 7.565 0.917 -4.845 1.00 14.22 C ATOM 286 CG LEU A 22 8.778 0.008 -5.043 1.00 12.41 C ATOM 287 CD1 LEU A 22 8.569 -1.323 -4.338 1.00 54.35 C ATOM 288 CD2 LEU A 22 9.047 -0.208 -6.525 1.00 73.11 C ATOM 0 H LEU A 22 5.789 2.350 -5.772 1.00 33.05 H new ATOM 0 HA LEU A 22 6.391 -0.384 -6.094 1.00 2.31 H new ATOM 0 HB2 LEU A 22 7.745 1.851 -5.377 1.00 14.22 H new ATOM 0 HB3 LEU A 22 7.489 1.162 -3.786 1.00 14.22 H new ATOM 0 HG LEU A 22 9.648 0.496 -4.604 1.00 12.41 H new ATOM 0 HD11 LEU A 22 9.443 -1.957 -4.490 1.00 54.35 H new ATOM 0 HD12 LEU A 22 8.427 -1.151 -3.271 1.00 54.35 H new ATOM 0 HD13 LEU A 22 7.687 -1.817 -4.747 1.00 54.35 H new ATOM 0 HD21 LEU A 22 9.914 -0.857 -6.647 1.00 73.11 H new ATOM 0 HD22 LEU A 22 8.177 -0.673 -6.989 1.00 73.11 H new ATOM 0 HD23 LEU A 22 9.243 0.752 -7.003 1.00 73.11 H new ATOM 299 N MET A 23 5.100 0.443 -3.158 1.00 71.43 N ATOM 300 CA MET A 23 4.414 -0.097 -1.990 1.00 4.42 C ATOM 301 C MET A 23 3.052 -0.668 -2.375 1.00 15.42 C ATOM 302 O MET A 23 2.747 -1.823 -2.077 1.00 2.12 O ATOM 303 CB MET A 23 4.242 0.989 -0.926 1.00 41.22 C ATOM 304 CG MET A 23 5.456 1.157 -0.027 1.00 52.40 C ATOM 305 SD MET A 23 5.721 -0.261 1.055 1.00 1.44 S ATOM 306 CE MET A 23 5.578 0.510 2.665 1.00 42.21 C ATOM 0 H MET A 23 5.221 1.456 -3.145 1.00 71.43 H new ATOM 0 HA MET A 23 5.024 -0.903 -1.582 1.00 4.42 H new ATOM 0 HB2 MET A 23 4.031 1.938 -1.418 1.00 41.22 H new ATOM 0 HB3 MET A 23 3.375 0.749 -0.311 1.00 41.22 H new ATOM 0 HG2 MET A 23 6.342 1.309 -0.644 1.00 52.40 H new ATOM 0 HG3 MET A 23 5.333 2.054 0.580 1.00 52.40 H new ATOM 0 HE1 MET A 23 5.719 -0.241 3.442 1.00 42.21 H new ATOM 0 HE2 MET A 23 6.339 1.284 2.767 1.00 42.21 H new ATOM 0 HE3 MET A 23 4.589 0.957 2.768 1.00 42.21 H new ATOM 314 N VAL A 24 2.240 0.147 -3.038 1.00 64.31 N ATOM 315 CA VAL A 24 0.911 -0.278 -3.465 1.00 43.15 C ATOM 316 C VAL A 24 0.987 -1.528 -4.333 1.00 73.23 C ATOM 317 O VAL A 24 0.089 -2.369 -4.308 1.00 53.23 O ATOM 318 CB VAL A 24 0.191 0.836 -4.247 1.00 20.13 C ATOM 319 CG1 VAL A 24 -1.180 0.362 -4.708 1.00 2.24 C ATOM 320 CG2 VAL A 24 0.072 2.093 -3.399 1.00 13.41 C ATOM 0 H VAL A 24 2.478 1.106 -3.292 1.00 64.31 H new ATOM 0 HA VAL A 24 0.344 -0.502 -2.562 1.00 43.15 H new ATOM 0 HB VAL A 24 0.783 1.077 -5.130 1.00 20.13 H new ATOM 0 HG11 VAL A 24 -1.675 1.162 -5.259 1.00 2.24 H new ATOM 0 HG12 VAL A 24 -1.066 -0.508 -5.355 1.00 2.24 H new ATOM 0 HG13 VAL A 24 -1.782 0.092 -3.841 1.00 2.24 H new ATOM 0 HG21 VAL A 24 -0.439 2.869 -3.968 1.00 13.41 H new ATOM 0 HG22 VAL A 24 -0.497 1.870 -2.496 1.00 13.41 H new ATOM 0 HG23 VAL A 24 1.067 2.442 -3.123 1.00 13.41 H new ATOM 330 N GLY A 25 2.066 -1.644 -5.101 1.00 15.01 N ATOM 331 CA GLY A 25 2.239 -2.796 -5.967 1.00 13.21 C ATOM 332 C GLY A 25 2.566 -4.058 -5.194 1.00 34.11 C ATOM 333 O GLY A 25 1.981 -5.112 -5.437 1.00 53.00 O ATOM 0 H GLY A 25 2.823 -0.961 -5.139 1.00 15.01 H new ATOM 0 HA2 GLY A 25 1.328 -2.953 -6.544 1.00 13.21 H new ATOM 0 HA3 GLY A 25 3.038 -2.594 -6.681 1.00 13.21 H new ATOM 337 N GLY A 26 3.506 -3.952 -4.259 1.00 54.40 N ATOM 338 CA GLY A 26 3.895 -5.102 -3.464 1.00 43.20 C ATOM 339 C GLY A 26 2.755 -5.635 -2.621 1.00 41.14 C ATOM 340 O GLY A 26 2.579 -6.848 -2.497 1.00 65.32 O ATOM 0 H GLY A 26 4.005 -3.090 -4.038 1.00 54.40 H new ATOM 0 HA2 GLY A 26 4.255 -5.891 -4.124 1.00 43.20 H new ATOM 0 HA3 GLY A 26 4.726 -4.827 -2.814 1.00 43.20 H new ATOM 344 N VAL A 27 1.979 -4.729 -2.036 1.00 45.44 N ATOM 345 CA VAL A 27 0.850 -5.114 -1.197 1.00 35.54 C ATOM 346 C VAL A 27 -0.269 -5.729 -2.032 1.00 43.40 C ATOM 347 O VAL A 27 -0.725 -6.839 -1.758 1.00 21.01 O ATOM 348 CB VAL A 27 0.291 -3.909 -0.418 1.00 43.22 C ATOM 349 CG1 VAL A 27 -0.739 -4.365 0.604 1.00 3.30 C ATOM 350 CG2 VAL A 27 1.419 -3.142 0.255 1.00 5.45 C ATOM 0 H VAL A 27 2.111 -3.722 -2.128 1.00 45.44 H new ATOM 0 HA VAL A 27 1.221 -5.854 -0.488 1.00 35.54 H new ATOM 0 HB VAL A 27 -0.204 -3.240 -1.122 1.00 43.22 H new ATOM 0 HG11 VAL A 27 -1.123 -3.500 1.145 1.00 3.30 H new ATOM 0 HG12 VAL A 27 -1.560 -4.867 0.093 1.00 3.30 H new ATOM 0 HG13 VAL A 27 -0.273 -5.055 1.307 1.00 3.30 H new ATOM 0 HG21 VAL A 27 1.007 -2.294 0.801 1.00 5.45 H new ATOM 0 HG22 VAL A 27 1.943 -3.800 0.948 1.00 5.45 H new ATOM 0 HG23 VAL A 27 2.116 -2.782 -0.502 1.00 5.45 H new ATOM 360 N VAL A 28 -0.708 -4.998 -3.053 1.00 14.23 N ATOM 361 CA VAL A 28 -1.772 -5.472 -3.930 1.00 72.21 C ATOM 362 C VAL A 28 -1.416 -6.818 -4.550 1.00 15.53 C ATOM 363 O VAL A 28 -2.196 -7.769 -4.485 1.00 52.30 O ATOM 364 CB VAL A 28 -2.063 -4.462 -5.054 1.00 24.35 C ATOM 365 CG1 VAL A 28 -2.994 -5.070 -6.092 1.00 74.45 C ATOM 366 CG2 VAL A 28 -2.654 -3.182 -4.481 1.00 33.41 C ATOM 0 H VAL A 28 -0.343 -4.076 -3.292 1.00 14.23 H new ATOM 0 HA VAL A 28 -2.664 -5.585 -3.313 1.00 72.21 H new ATOM 0 HB VAL A 28 -1.123 -4.213 -5.546 1.00 24.35 H new ATOM 0 HG11 VAL A 28 -3.188 -4.341 -6.878 1.00 74.45 H new ATOM 0 HG12 VAL A 28 -2.528 -5.955 -6.525 1.00 74.45 H new ATOM 0 HG13 VAL A 28 -3.934 -5.351 -5.617 1.00 74.45 H new ATOM 0 HG21 VAL A 28 -2.853 -2.479 -5.290 1.00 33.41 H new ATOM 0 HG22 VAL A 28 -3.585 -3.411 -3.962 1.00 33.41 H new ATOM 0 HG23 VAL A 28 -1.948 -2.737 -3.780 1.00 33.41 H new ATOM 376 N ILE A 29 -0.233 -6.891 -5.151 1.00 72.41 N ATOM 377 CA ILE A 29 0.228 -8.122 -5.782 1.00 31.23 C ATOM 378 C ILE A 29 0.299 -9.263 -4.773 1.00 33.22 C ATOM 379 O ILE A 29 -0.315 -10.312 -4.963 1.00 34.31 O ATOM 380 CB ILE A 29 1.613 -7.937 -6.431 1.00 74.43 C ATOM 381 CG1 ILE A 29 1.522 -6.966 -7.609 1.00 12.13 C ATOM 382 CG2 ILE A 29 2.167 -9.280 -6.885 1.00 2.24 C ATOM 383 CD1 ILE A 29 2.870 -6.562 -8.164 1.00 54.02 C ATOM 0 H ILE A 29 0.423 -6.113 -5.214 1.00 72.41 H new ATOM 0 HA ILE A 29 -0.497 -8.371 -6.557 1.00 31.23 H new ATOM 0 HB ILE A 29 2.293 -7.516 -5.690 1.00 74.43 H new ATOM 0 HG12 ILE A 29 0.934 -7.425 -8.403 1.00 12.13 H new ATOM 0 HG13 ILE A 29 0.986 -6.072 -7.292 1.00 12.13 H new ATOM 0 HG21 ILE A 29 3.146 -9.134 -7.342 1.00 2.24 H new ATOM 0 HG22 ILE A 29 2.263 -9.943 -6.025 1.00 2.24 H new ATOM 0 HG23 ILE A 29 1.490 -9.726 -7.613 1.00 2.24 H new ATOM 0 HD11 ILE A 29 2.729 -5.873 -8.997 1.00 54.02 H new ATOM 0 HD12 ILE A 29 3.453 -6.074 -7.383 1.00 54.02 H new ATOM 0 HD13 ILE A 29 3.400 -7.448 -8.512 1.00 54.02 H new ATOM 394 N ALA A 30 1.053 -9.051 -3.699 1.00 23.42 N ATOM 395 CA ALA A 30 1.202 -10.060 -2.659 1.00 61.12 C ATOM 396 C ALA A 30 -0.158 -10.523 -2.144 1.00 52.50 C ATOM 397 O ALA A 30 -0.431 -11.722 -2.070 1.00 1.44 O ATOM 398 CB ALA A 30 2.045 -9.517 -1.514 1.00 20.51 C ATOM 0 H ALA A 30 1.570 -8.189 -3.527 1.00 23.42 H new ATOM 0 HA ALA A 30 1.710 -10.922 -3.093 1.00 61.12 H new ATOM 0 HB1 ALA A 30 2.148 -10.281 -0.744 1.00 20.51 H new ATOM 0 HB2 ALA A 30 3.032 -9.242 -1.887 1.00 20.51 H new ATOM 0 HB3 ALA A 30 1.560 -8.638 -1.090 1.00 20.51 H new ATOM 404 N THR A 31 -1.007 -9.564 -1.788 1.00 71.11 N ATOM 405 CA THR A 31 -2.338 -9.874 -1.278 1.00 4.43 C ATOM 406 C THR A 31 -3.088 -10.803 -2.227 1.00 42.55 C ATOM 407 O THR A 31 -3.585 -11.853 -1.819 1.00 11.33 O ATOM 408 CB THR A 31 -3.169 -8.595 -1.066 1.00 1.35 C ATOM 409 OG1 THR A 31 -2.523 -7.743 -0.114 1.00 1.04 O ATOM 410 CG2 THR A 31 -4.571 -8.934 -0.581 1.00 34.00 C ATOM 0 H THR A 31 -0.797 -8.567 -1.843 1.00 71.11 H new ATOM 0 HA THR A 31 -2.201 -10.373 -0.319 1.00 4.43 H new ATOM 0 HB THR A 31 -3.248 -8.077 -2.022 1.00 1.35 H new ATOM 0 HG1 THR A 31 -1.685 -7.405 -0.493 1.00 1.04 H new ATOM 0 HG21 THR A 31 -5.139 -8.015 -0.438 1.00 34.00 H new ATOM 0 HG22 THR A 31 -5.071 -9.558 -1.321 1.00 34.00 H new ATOM 0 HG23 THR A 31 -4.509 -9.472 0.365 1.00 34.00 H new ATOM 418 N VAL A 32 -3.165 -10.410 -3.494 1.00 54.52 N ATOM 419 CA VAL A 32 -3.853 -11.208 -4.502 1.00 72.05 C ATOM 420 C VAL A 32 -3.298 -12.628 -4.550 1.00 61.24 C ATOM 421 O VAL A 32 -4.052 -13.601 -4.507 1.00 34.03 O ATOM 422 CB VAL A 32 -3.731 -10.574 -5.899 1.00 30.33 C ATOM 423 CG1 VAL A 32 -4.433 -11.435 -6.939 1.00 64.11 C ATOM 424 CG2 VAL A 32 -4.297 -9.162 -5.895 1.00 61.55 C ATOM 0 H VAL A 32 -2.759 -9.543 -3.847 1.00 54.52 H new ATOM 0 HA VAL A 32 -4.905 -11.241 -4.217 1.00 72.05 H new ATOM 0 HB VAL A 32 -2.675 -10.517 -6.162 1.00 30.33 H new ATOM 0 HG11 VAL A 32 -4.336 -10.971 -7.921 1.00 64.11 H new ATOM 0 HG12 VAL A 32 -3.978 -12.425 -6.959 1.00 64.11 H new ATOM 0 HG13 VAL A 32 -5.489 -11.526 -6.683 1.00 64.11 H new ATOM 0 HG21 VAL A 32 -4.202 -8.729 -6.891 1.00 61.55 H new ATOM 0 HG22 VAL A 32 -5.349 -9.192 -5.611 1.00 61.55 H new ATOM 0 HG23 VAL A 32 -3.746 -8.551 -5.180 1.00 61.55 H new ATOM 434 N ILE A 33 -1.977 -12.740 -4.637 1.00 25.14 N ATOM 435 CA ILE A 33 -1.322 -14.040 -4.689 1.00 61.43 C ATOM 436 C ILE A 33 -1.681 -14.885 -3.472 1.00 73.14 C ATOM 437 O ILE A 33 -1.924 -16.087 -3.586 1.00 25.02 O ATOM 438 CB ILE A 33 0.209 -13.897 -4.768 1.00 50.02 C ATOM 439 CG1 ILE A 33 0.605 -13.089 -6.005 1.00 42.22 C ATOM 440 CG2 ILE A 33 0.869 -15.267 -4.790 1.00 21.44 C ATOM 441 CD1 ILE A 33 1.993 -12.492 -5.919 1.00 22.42 C ATOM 0 H ILE A 33 -1.339 -11.945 -4.673 1.00 25.14 H new ATOM 0 HA ILE A 33 -1.678 -14.537 -5.591 1.00 61.43 H new ATOM 0 HB ILE A 33 0.555 -13.363 -3.883 1.00 50.02 H new ATOM 0 HG12 ILE A 33 0.549 -13.733 -6.883 1.00 42.22 H new ATOM 0 HG13 ILE A 33 -0.118 -12.287 -6.152 1.00 42.22 H new ATOM 0 HG21 ILE A 33 1.951 -15.149 -4.846 1.00 21.44 H new ATOM 0 HG22 ILE A 33 0.610 -15.810 -3.881 1.00 21.44 H new ATOM 0 HG23 ILE A 33 0.520 -15.825 -5.659 1.00 21.44 H new ATOM 0 HD11 ILE A 33 2.206 -11.933 -6.830 1.00 22.42 H new ATOM 0 HD12 ILE A 33 2.048 -11.822 -5.061 1.00 22.42 H new ATOM 0 HD13 ILE A 33 2.726 -13.290 -5.804 1.00 22.42 H new ATOM 452 N VAL A 34 -1.713 -14.249 -2.305 1.00 25.42 N ATOM 453 CA VAL A 34 -2.046 -14.941 -1.065 1.00 41.31 C ATOM 454 C VAL A 34 -3.456 -15.519 -1.119 1.00 0.33 C ATOM 455 O VAL A 34 -3.664 -16.699 -0.837 1.00 74.30 O ATOM 456 CB VAL A 34 -1.935 -14.001 0.149 1.00 42.44 C ATOM 457 CG1 VAL A 34 -2.330 -14.728 1.426 1.00 52.51 C ATOM 458 CG2 VAL A 34 -0.526 -13.439 0.261 1.00 55.41 C ATOM 0 H VAL A 34 -1.512 -13.255 -2.192 1.00 25.42 H new ATOM 0 HA VAL A 34 -1.328 -15.753 -0.953 1.00 41.31 H new ATOM 0 HB VAL A 34 -2.624 -13.168 0.005 1.00 42.44 H new ATOM 0 HG11 VAL A 34 -2.245 -14.047 2.273 1.00 52.51 H new ATOM 0 HG12 VAL A 34 -3.359 -15.077 1.342 1.00 52.51 H new ATOM 0 HG13 VAL A 34 -1.669 -15.581 1.578 1.00 52.51 H new ATOM 0 HG21 VAL A 34 -0.466 -12.777 1.125 1.00 55.41 H new ATOM 0 HG22 VAL A 34 0.184 -14.258 0.381 1.00 55.41 H new ATOM 0 HG23 VAL A 34 -0.285 -12.879 -0.643 1.00 55.41 H new ATOM 468 N ILE A 35 -4.420 -14.680 -1.483 1.00 0.41 N ATOM 469 CA ILE A 35 -5.810 -15.108 -1.576 1.00 52.52 C ATOM 470 C ILE A 35 -5.965 -16.260 -2.564 1.00 64.52 C ATOM 471 O ILE A 35 -6.681 -17.227 -2.299 1.00 15.22 O ATOM 472 CB ILE A 35 -6.729 -13.949 -2.007 1.00 52.21 C ATOM 473 CG1 ILE A 35 -6.632 -12.795 -1.007 1.00 1.11 C ATOM 474 CG2 ILE A 35 -8.166 -14.431 -2.131 1.00 52.33 C ATOM 475 CD1 ILE A 35 -7.130 -13.151 0.376 1.00 64.33 C ATOM 0 H ILE A 35 -4.264 -13.700 -1.718 1.00 0.41 H new ATOM 0 HA ILE A 35 -6.104 -15.443 -0.581 1.00 52.52 H new ATOM 0 HB ILE A 35 -6.403 -13.588 -2.982 1.00 52.21 H new ATOM 0 HG12 ILE A 35 -5.594 -12.471 -0.938 1.00 1.11 H new ATOM 0 HG13 ILE A 35 -7.206 -11.949 -1.384 1.00 1.11 H new ATOM 0 HG21 ILE A 35 -8.803 -13.601 -2.436 1.00 52.33 H new ATOM 0 HG22 ILE A 35 -8.221 -15.224 -2.877 1.00 52.33 H new ATOM 0 HG23 ILE A 35 -8.506 -14.814 -1.169 1.00 52.33 H new ATOM 0 HD11 ILE A 35 -7.031 -12.286 1.032 1.00 64.33 H new ATOM 0 HD12 ILE A 35 -8.178 -13.447 0.321 1.00 64.33 H new ATOM 0 HD13 ILE A 35 -6.540 -13.977 0.774 1.00 64.33 H new ATOM 486 N THR A 36 -5.289 -16.151 -3.703 1.00 44.01 N ATOM 487 CA THR A 36 -5.352 -17.182 -4.730 1.00 33.34 C ATOM 488 C THR A 36 -4.702 -18.475 -4.252 1.00 14.23 C ATOM 489 O THR A 36 -5.298 -19.550 -4.334 1.00 2.51 O ATOM 490 CB THR A 36 -4.662 -16.724 -6.030 1.00 42.25 C ATOM 491 OG1 THR A 36 -3.341 -16.252 -5.742 1.00 52.10 O ATOM 492 CG2 THR A 36 -5.462 -15.623 -6.708 1.00 3.22 C ATOM 0 H THR A 36 -4.691 -15.358 -3.937 1.00 44.01 H new ATOM 0 HA THR A 36 -6.408 -17.362 -4.932 1.00 33.34 H new ATOM 0 HB THR A 36 -4.604 -17.578 -6.705 1.00 42.25 H new ATOM 0 HG1 THR A 36 -3.231 -16.159 -4.773 1.00 52.10 H new ATOM 0 HG21 THR A 36 -4.956 -15.316 -7.623 1.00 3.22 H new ATOM 0 HG22 THR A 36 -6.458 -15.994 -6.951 1.00 3.22 H new ATOM 0 HG23 THR A 36 -5.547 -14.769 -6.036 1.00 3.22 H new ATOM 500 N LEU A 37 -3.476 -18.364 -3.751 1.00 73.44 N ATOM 501 CA LEU A 37 -2.744 -19.527 -3.257 1.00 22.05 C ATOM 502 C LEU A 37 -3.559 -20.279 -2.210 1.00 5.43 C ATOM 503 O LEU A 37 -3.568 -21.509 -2.182 1.00 53.11 O ATOM 504 CB LEU A 37 -1.403 -19.094 -2.663 1.00 51.35 C ATOM 505 CG LEU A 37 -0.456 -20.221 -2.250 1.00 70.54 C ATOM 506 CD1 LEU A 37 -0.297 -21.225 -3.381 1.00 13.42 C ATOM 507 CD2 LEU A 37 0.896 -19.659 -1.838 1.00 1.33 C ATOM 0 H LEU A 37 -2.968 -17.483 -3.676 1.00 73.44 H new ATOM 0 HA LEU A 37 -2.563 -20.196 -4.098 1.00 22.05 H new ATOM 0 HB2 LEU A 37 -0.891 -18.466 -3.392 1.00 51.35 H new ATOM 0 HB3 LEU A 37 -1.599 -18.473 -1.789 1.00 51.35 H new ATOM 0 HG LEU A 37 -0.888 -20.736 -1.392 1.00 70.54 H new ATOM 0 HD11 LEU A 37 0.380 -22.020 -3.069 1.00 13.42 H new ATOM 0 HD12 LEU A 37 -1.269 -21.652 -3.628 1.00 13.42 H new ATOM 0 HD13 LEU A 37 0.112 -20.723 -4.258 1.00 13.42 H new ATOM 0 HD21 LEU A 37 1.556 -20.476 -1.547 1.00 1.33 H new ATOM 0 HD22 LEU A 37 1.336 -19.118 -2.676 1.00 1.33 H new ATOM 0 HD23 LEU A 37 0.766 -18.980 -0.995 1.00 1.33 H new ATOM 518 N VAL A 38 -4.244 -19.531 -1.352 1.00 65.44 N ATOM 519 CA VAL A 38 -5.066 -20.126 -0.305 1.00 55.12 C ATOM 520 C VAL A 38 -6.362 -20.689 -0.876 1.00 50.01 C ATOM 521 O VAL A 38 -6.688 -21.858 -0.669 1.00 51.43 O ATOM 522 CB VAL A 38 -5.405 -19.101 0.794 1.00 54.21 C ATOM 523 CG1 VAL A 38 -6.294 -19.731 1.855 1.00 64.15 C ATOM 524 CG2 VAL A 38 -4.131 -18.546 1.415 1.00 24.43 C ATOM 0 H VAL A 38 -4.246 -18.511 -1.361 1.00 65.44 H new ATOM 0 HA VAL A 38 -4.483 -20.937 0.132 1.00 55.12 H new ATOM 0 HB VAL A 38 -5.951 -18.274 0.340 1.00 54.21 H new ATOM 0 HG11 VAL A 38 -6.523 -18.992 2.623 1.00 64.15 H new ATOM 0 HG12 VAL A 38 -7.220 -20.076 1.396 1.00 64.15 H new ATOM 0 HG13 VAL A 38 -5.777 -20.577 2.308 1.00 64.15 H new ATOM 0 HG21 VAL A 38 -4.389 -17.823 2.189 1.00 24.43 H new ATOM 0 HG22 VAL A 38 -3.556 -19.361 1.856 1.00 24.43 H new ATOM 0 HG23 VAL A 38 -3.535 -18.056 0.645 1.00 24.43 H new ATOM 534 N MET A 39 -7.098 -19.850 -1.598 1.00 63.55 N ATOM 535 CA MET A 39 -8.359 -20.266 -2.202 1.00 64.23 C ATOM 536 C MET A 39 -8.155 -21.473 -3.110 1.00 22.53 C ATOM 537 O MET A 39 -9.075 -22.265 -3.322 1.00 13.21 O ATOM 538 CB MET A 39 -8.973 -19.111 -2.997 1.00 12.32 C ATOM 539 CG MET A 39 -8.478 -19.032 -4.432 1.00 54.41 C ATOM 540 SD MET A 39 -9.575 -19.871 -5.592 1.00 53.03 S ATOM 541 CE MET A 39 -10.698 -18.542 -6.017 1.00 54.53 C ATOM 0 H MET A 39 -6.843 -18.879 -1.779 1.00 63.55 H new ATOM 0 HA MET A 39 -9.042 -20.549 -1.401 1.00 64.23 H new ATOM 0 HB2 MET A 39 -10.058 -19.219 -3.001 1.00 12.32 H new ATOM 0 HB3 MET A 39 -8.748 -18.172 -2.491 1.00 12.32 H new ATOM 0 HG2 MET A 39 -8.381 -17.986 -4.722 1.00 54.41 H new ATOM 0 HG3 MET A 39 -7.483 -19.474 -4.494 1.00 54.41 H new ATOM 0 HE1 MET A 39 -11.439 -18.905 -6.729 1.00 54.53 H new ATOM 0 HE2 MET A 39 -11.202 -18.190 -5.117 1.00 54.53 H new ATOM 0 HE3 MET A 39 -10.137 -17.721 -6.464 1.00 54.53 H new ATOM 549 N LEU A 40 -6.946 -21.608 -3.645 1.00 71.02 N ATOM 550 CA LEU A 40 -6.622 -22.721 -4.531 1.00 1.22 C ATOM 551 C LEU A 40 -7.024 -24.052 -3.905 1.00 54.41 C ATOM 552 O LEU A 40 -7.679 -24.877 -4.540 1.00 32.44 O ATOM 553 CB LEU A 40 -5.126 -22.724 -4.850 1.00 13.43 C ATOM 554 CG LEU A 40 -4.719 -23.413 -6.154 1.00 40.10 C ATOM 555 CD1 LEU A 40 -5.028 -24.900 -6.091 1.00 51.04 C ATOM 556 CD2 LEU A 40 -5.425 -22.770 -7.339 1.00 64.42 C ATOM 0 H LEU A 40 -6.175 -20.961 -3.481 1.00 71.02 H new ATOM 0 HA LEU A 40 -7.185 -22.593 -5.456 1.00 1.22 H new ATOM 0 HB2 LEU A 40 -4.780 -21.691 -4.885 1.00 13.43 H new ATOM 0 HB3 LEU A 40 -4.600 -23.208 -4.027 1.00 13.43 H new ATOM 0 HG LEU A 40 -3.644 -23.292 -6.287 1.00 40.10 H new ATOM 0 HD11 LEU A 40 -4.732 -25.373 -7.027 1.00 51.04 H new ATOM 0 HD12 LEU A 40 -4.477 -25.351 -5.266 1.00 51.04 H new ATOM 0 HD13 LEU A 40 -6.097 -25.043 -5.935 1.00 51.04 H new ATOM 0 HD21 LEU A 40 -5.124 -23.272 -8.258 1.00 64.42 H new ATOM 0 HD22 LEU A 40 -6.504 -22.860 -7.213 1.00 64.42 H new ATOM 0 HD23 LEU A 40 -5.154 -21.716 -7.396 1.00 64.42 H new ATOM 567 N LYS A 41 -6.628 -24.254 -2.652 1.00 11.20 N ATOM 568 CA LYS A 41 -6.948 -25.483 -1.936 1.00 2.32 C ATOM 569 C LYS A 41 -8.457 -25.701 -1.878 1.00 3.55 C ATOM 570 O LYS A 41 -8.976 -26.669 -2.433 1.00 34.51 O ATOM 571 CB LYS A 41 -6.374 -25.436 -0.519 1.00 50.44 C ATOM 572 CG LYS A 41 -5.745 -26.746 -0.074 1.00 1.44 C ATOM 573 CD LYS A 41 -5.587 -26.804 1.435 1.00 41.23 C ATOM 574 CE LYS A 41 -6.881 -27.225 2.115 1.00 42.42 C ATOM 575 NZ LYS A 41 -7.104 -28.693 2.022 1.00 53.02 N ATOM 0 H LYS A 41 -6.084 -23.581 -2.111 1.00 11.20 H new ATOM 0 HA LYS A 41 -6.498 -26.316 -2.476 1.00 2.32 H new ATOM 0 HB2 LYS A 41 -5.625 -24.646 -0.465 1.00 50.44 H new ATOM 0 HB3 LYS A 41 -7.169 -25.169 0.177 1.00 50.44 H new ATOM 0 HG2 LYS A 41 -6.363 -27.579 -0.408 1.00 1.44 H new ATOM 0 HG3 LYS A 41 -4.770 -26.862 -0.548 1.00 1.44 H new ATOM 0 HD2 LYS A 41 -4.794 -27.507 1.692 1.00 41.23 H new ATOM 0 HD3 LYS A 41 -5.280 -25.827 1.808 1.00 41.23 H new ATOM 0 HE2 LYS A 41 -6.854 -26.928 3.163 1.00 42.42 H new ATOM 0 HE3 LYS A 41 -7.719 -26.701 1.657 1.00 42.42 H new ATOM 0 HZ1 LYS A 41 -8.125 -28.890 2.026 1.00 53.02 H new ATOM 0 HZ2 LYS A 41 -6.686 -29.053 1.140 1.00 53.02 H new ATOM 0 HZ3 LYS A 41 -6.657 -29.164 2.834 1.00 53.02 H new ATOM 585 N LYS A 42 -9.155 -24.793 -1.204 1.00 20.52 N ATOM 586 CA LYS A 42 -10.605 -24.884 -1.075 1.00 23.35 C ATOM 587 C LYS A 42 -11.281 -24.759 -2.437 1.00 31.40 C ATOM 588 O LYS A 42 -10.666 -24.319 -3.410 1.00 71.53 O ATOM 589 CB LYS A 42 -11.123 -23.794 -0.135 1.00 4.34 C ATOM 590 CG LYS A 42 -10.882 -22.384 -0.647 1.00 51.24 C ATOM 591 CD LYS A 42 -11.739 -21.369 0.090 1.00 22.51 C ATOM 592 CE LYS A 42 -11.934 -20.103 -0.731 1.00 30.10 C ATOM 593 NZ LYS A 42 -12.639 -20.376 -2.014 1.00 70.21 N ATOM 0 H LYS A 42 -8.740 -23.986 -0.739 1.00 20.52 H new ATOM 0 HA LYS A 42 -10.847 -25.861 -0.657 1.00 23.35 H new ATOM 0 HB2 LYS A 42 -12.192 -23.937 0.020 1.00 4.34 H new ATOM 0 HB3 LYS A 42 -10.642 -23.906 0.837 1.00 4.34 H new ATOM 0 HG2 LYS A 42 -9.829 -22.128 -0.528 1.00 51.24 H new ATOM 0 HG3 LYS A 42 -11.102 -22.341 -1.714 1.00 51.24 H new ATOM 0 HD2 LYS A 42 -12.710 -21.809 0.319 1.00 22.51 H new ATOM 0 HD3 LYS A 42 -11.270 -21.118 1.042 1.00 22.51 H new ATOM 0 HE2 LYS A 42 -12.505 -19.378 -0.150 1.00 30.10 H new ATOM 0 HE3 LYS A 42 -10.964 -19.652 -0.939 1.00 30.10 H new ATOM 0 HZ1 LYS A 42 -13.135 -19.517 -2.327 1.00 70.21 H new ATOM 0 HZ2 LYS A 42 -11.947 -20.659 -2.737 1.00 70.21 H new ATOM 0 HZ3 LYS A 42 -13.328 -21.143 -1.875 1.00 70.21 H new ATOM 603 N LYS A 43 -12.550 -25.147 -2.500 1.00 34.30 N ATOM 604 CA LYS A 43 -13.311 -25.077 -3.742 1.00 44.21 C ATOM 605 C LYS A 43 -12.702 -25.982 -4.807 1.00 14.01 C ATOM 606 O LYS A 43 -12.197 -27.063 -4.502 1.00 63.14 O ATOM 607 CB LYS A 43 -13.362 -23.634 -4.252 1.00 51.44 C ATOM 608 CG LYS A 43 -14.403 -23.408 -5.334 1.00 71.41 C ATOM 609 CD LYS A 43 -14.411 -21.964 -5.808 1.00 73.12 C ATOM 610 CE LYS A 43 -15.348 -21.770 -6.991 1.00 52.43 C ATOM 611 NZ LYS A 43 -15.016 -20.542 -7.765 1.00 53.30 N ATOM 0 H LYS A 43 -13.074 -25.513 -1.705 1.00 34.30 H new ATOM 0 HA LYS A 43 -14.325 -25.420 -3.537 1.00 44.21 H new ATOM 0 HB2 LYS A 43 -13.571 -22.969 -3.414 1.00 51.44 H new ATOM 0 HB3 LYS A 43 -12.381 -23.360 -4.640 1.00 51.44 H new ATOM 0 HG2 LYS A 43 -14.201 -24.068 -6.178 1.00 71.41 H new ATOM 0 HG3 LYS A 43 -15.389 -23.672 -4.952 1.00 71.41 H new ATOM 0 HD2 LYS A 43 -14.718 -21.313 -4.989 1.00 73.12 H new ATOM 0 HD3 LYS A 43 -13.401 -21.667 -6.090 1.00 73.12 H new ATOM 0 HE2 LYS A 43 -15.290 -22.639 -7.646 1.00 52.43 H new ATOM 0 HE3 LYS A 43 -16.376 -21.708 -6.634 1.00 52.43 H new ATOM 0 HZ1 LYS A 43 -15.677 -20.445 -8.562 1.00 53.30 H new ATOM 0 HZ2 LYS A 43 -15.095 -19.710 -7.146 1.00 53.30 H new ATOM 0 HZ3 LYS A 43 -14.044 -20.612 -8.128 1.00 53.30 H new TER 621 LYS A 43