USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 ASN : amide:sc= -3.06 K(o=-3.4,f=-2.8!) USER MOD Set 1.2: A 37 THR OG1 : rot -170:sc= -0.358 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.127 USER MOD Single : A 24 THR OG1 : rot -90:sc= 0.929 USER MOD Single : A 25 MET CE :methyl 155:sc= -4.91! (180deg=-6.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 160:sc=-0.00383 (180deg=-0.155) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -2.99! USER MOD Single : A 38 ASN : amide:sc= -1.13 K(o=-1.1,f=-4.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -3.69! C(o=-3.7!,f=-3.3!) USER MOD Single : A 50 GLN : amide:sc= -3.58! K(o=-3.6!,f=-0.91) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0104) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 1.996 15.216 0.688 1.00 34.10 N ATOM 104 CA LEU A 8 0.737 15.731 1.216 1.00 2.31 C ATOM 105 C LEU A 8 0.117 16.741 0.256 1.00 12.31 C ATOM 106 O LEU A 8 0.825 17.440 -0.469 1.00 74.15 O ATOM 107 CB LEU A 8 0.963 16.381 2.582 1.00 12.24 C ATOM 108 CG LEU A 8 0.278 15.703 3.769 1.00 14.34 C ATOM 109 CD1 LEU A 8 0.548 14.207 3.759 1.00 64.13 C ATOM 110 CD2 LEU A 8 0.744 16.322 5.079 1.00 1.21 C ATOM 0 HA LEU A 8 0.048 14.894 1.328 1.00 2.31 H new ATOM 0 HB2 LEU A 8 2.035 16.410 2.775 1.00 12.24 H new ATOM 0 HB3 LEU A 8 0.620 17.414 2.532 1.00 12.24 H new ATOM 0 HG LEU A 8 -0.797 15.858 3.679 1.00 14.34 H new ATOM 0 HD11 LEU A 8 0.052 13.742 4.611 1.00 64.13 H new ATOM 0 HD12 LEU A 8 0.164 13.774 2.835 1.00 64.13 H new ATOM 0 HD13 LEU A 8 1.622 14.031 3.823 1.00 64.13 H new ATOM 0 HD21 LEU A 8 0.246 15.827 5.913 1.00 1.21 H new ATOM 0 HD22 LEU A 8 1.823 16.199 5.176 1.00 1.21 H new ATOM 0 HD23 LEU A 8 0.497 17.384 5.088 1.00 1.21 H new ATOM 122 N VAL A 9 -1.210 16.815 0.259 1.00 75.42 N ATOM 123 CA VAL A 9 -1.927 17.742 -0.609 1.00 63.43 C ATOM 124 C VAL A 9 -3.213 18.228 0.048 1.00 33.33 C ATOM 125 O VAL A 9 -3.640 17.694 1.073 1.00 21.12 O ATOM 126 CB VAL A 9 -2.269 17.092 -1.963 1.00 41.13 C ATOM 127 CG1 VAL A 9 -1.006 16.599 -2.653 1.00 73.24 C ATOM 128 CG2 VAL A 9 -3.261 15.955 -1.773 1.00 31.24 C ATOM 0 H VAL A 9 -1.811 16.244 0.853 1.00 75.42 H new ATOM 0 HA VAL A 9 -1.266 18.592 -0.779 1.00 63.43 H new ATOM 0 HB VAL A 9 -2.732 17.845 -2.601 1.00 41.13 H new ATOM 0 HG11 VAL A 9 -1.267 16.143 -3.608 1.00 73.24 H new ATOM 0 HG12 VAL A 9 -0.333 17.439 -2.824 1.00 73.24 H new ATOM 0 HG13 VAL A 9 -0.511 15.861 -2.022 1.00 73.24 H new ATOM 0 HG21 VAL A 9 -3.491 15.508 -2.740 1.00 31.24 H new ATOM 0 HG22 VAL A 9 -2.828 15.200 -1.118 1.00 31.24 H new ATOM 0 HG23 VAL A 9 -4.176 16.342 -1.325 1.00 31.24 H new ATOM 138 N LEU A 10 -3.828 19.243 -0.547 1.00 54.43 N ATOM 139 CA LEU A 10 -5.068 19.802 -0.020 1.00 14.50 C ATOM 140 C LEU A 10 -6.206 19.646 -1.023 1.00 74.25 C ATOM 141 O LEU A 10 -6.004 19.771 -2.231 1.00 12.32 O ATOM 142 CB LEU A 10 -4.878 21.280 0.326 1.00 40.31 C ATOM 143 CG LEU A 10 -4.302 21.577 1.711 1.00 31.31 C ATOM 144 CD1 LEU A 10 -5.328 21.272 2.792 1.00 42.31 C ATOM 145 CD2 LEU A 10 -3.028 20.776 1.941 1.00 14.55 C ATOM 0 H LEU A 10 -3.488 19.696 -1.395 1.00 54.43 H new ATOM 0 HA LEU A 10 -5.328 19.253 0.885 1.00 14.50 H new ATOM 0 HB2 LEU A 10 -4.222 21.726 -0.421 1.00 40.31 H new ATOM 0 HB3 LEU A 10 -5.843 21.779 0.241 1.00 40.31 H new ATOM 0 HG LEU A 10 -4.055 22.637 1.762 1.00 31.31 H new ATOM 0 HD11 LEU A 10 -4.901 21.489 3.771 1.00 42.31 H new ATOM 0 HD12 LEU A 10 -6.213 21.889 2.638 1.00 42.31 H new ATOM 0 HD13 LEU A 10 -5.606 20.219 2.743 1.00 42.31 H new ATOM 0 HD21 LEU A 10 -2.631 21.000 2.931 1.00 14.55 H new ATOM 0 HD22 LEU A 10 -3.250 19.711 1.871 1.00 14.55 H new ATOM 0 HD23 LEU A 10 -2.289 21.043 1.186 1.00 14.55 H new ATOM 157 N ALA A 11 -7.404 19.373 -0.515 1.00 25.02 N ATOM 158 CA ALA A 11 -8.575 19.204 -1.366 1.00 24.30 C ATOM 159 C ALA A 11 -8.969 20.521 -2.025 1.00 71.13 C ATOM 160 O ALA A 11 -9.459 21.436 -1.363 1.00 11.43 O ATOM 161 CB ALA A 11 -9.738 18.646 -0.559 1.00 4.23 C ATOM 0 H ALA A 11 -7.588 19.264 0.482 1.00 25.02 H new ATOM 0 HA ALA A 11 -8.321 18.495 -2.154 1.00 24.30 H new ATOM 0 HB1 ALA A 11 -10.606 18.525 -1.207 1.00 4.23 H new ATOM 0 HB2 ALA A 11 -9.460 17.679 -0.141 1.00 4.23 H new ATOM 0 HB3 ALA A 11 -9.983 19.334 0.250 1.00 4.23 H new ATOM 167 N LEU A 12 -8.752 20.611 -3.333 1.00 32.32 N ATOM 168 CA LEU A 12 -9.085 21.817 -4.082 1.00 42.34 C ATOM 169 C LEU A 12 -10.573 21.860 -4.413 1.00 13.12 C ATOM 170 O LEU A 12 -11.155 22.934 -4.567 1.00 4.50 O ATOM 171 CB LEU A 12 -8.263 21.884 -5.371 1.00 24.14 C ATOM 172 CG LEU A 12 -8.203 23.248 -6.059 1.00 73.12 C ATOM 173 CD1 LEU A 12 -6.908 23.395 -6.842 1.00 23.12 C ATOM 174 CD2 LEU A 12 -9.405 23.436 -6.973 1.00 52.44 C ATOM 0 H LEU A 12 -8.347 19.863 -3.896 1.00 32.32 H new ATOM 0 HA LEU A 12 -8.845 22.679 -3.459 1.00 42.34 H new ATOM 0 HB2 LEU A 12 -7.244 21.568 -5.145 1.00 24.14 H new ATOM 0 HB3 LEU A 12 -8.672 21.161 -6.077 1.00 24.14 H new ATOM 0 HG LEU A 12 -8.229 24.022 -5.292 1.00 73.12 H new ATOM 0 HD11 LEU A 12 -6.884 24.372 -7.325 1.00 23.12 H new ATOM 0 HD12 LEU A 12 -6.060 23.304 -6.163 1.00 23.12 H new ATOM 0 HD13 LEU A 12 -6.851 22.614 -7.600 1.00 23.12 H new ATOM 0 HD21 LEU A 12 -9.347 24.412 -7.455 1.00 52.44 H new ATOM 0 HD22 LEU A 12 -9.409 22.655 -7.734 1.00 52.44 H new ATOM 0 HD23 LEU A 12 -10.321 23.375 -6.386 1.00 52.44 H new ATOM 186 N TYR A 13 -11.184 20.686 -4.518 1.00 75.51 N ATOM 187 CA TYR A 13 -12.605 20.589 -4.830 1.00 74.43 C ATOM 188 C TYR A 13 -13.268 19.483 -4.014 1.00 54.21 C ATOM 189 O TYR A 13 -12.732 18.382 -3.889 1.00 33.02 O ATOM 190 CB TYR A 13 -12.804 20.324 -6.324 1.00 11.33 C ATOM 191 CG TYR A 13 -14.226 19.965 -6.691 1.00 52.32 C ATOM 192 CD1 TYR A 13 -15.291 20.761 -6.286 1.00 21.23 C ATOM 193 CD2 TYR A 13 -14.505 18.831 -7.443 1.00 33.32 C ATOM 194 CE1 TYR A 13 -16.592 20.437 -6.618 1.00 60.54 C ATOM 195 CE2 TYR A 13 -15.803 18.500 -7.781 1.00 61.44 C ATOM 196 CZ TYR A 13 -16.843 19.305 -7.367 1.00 2.43 C ATOM 197 OH TYR A 13 -18.137 18.978 -7.701 1.00 0.12 O ATOM 0 H TYR A 13 -10.718 19.788 -4.392 1.00 75.51 H new ATOM 0 HA TYR A 13 -13.073 21.538 -4.570 1.00 74.43 H new ATOM 0 HB2 TYR A 13 -12.506 21.210 -6.884 1.00 11.33 H new ATOM 0 HB3 TYR A 13 -12.143 19.514 -6.632 1.00 11.33 H new ATOM 0 HD1 TYR A 13 -15.098 21.648 -5.701 1.00 21.23 H new ATOM 0 HD2 TYR A 13 -13.693 18.197 -7.769 1.00 33.32 H new ATOM 0 HE1 TYR A 13 -17.408 21.066 -6.293 1.00 60.54 H new ATOM 0 HE2 TYR A 13 -16.002 17.615 -8.367 1.00 61.44 H new ATOM 0 HH TYR A 13 -18.140 18.153 -8.231 1.00 0.12 H new ATOM 207 N ASP A 14 -14.438 19.785 -3.461 1.00 41.44 N ATOM 208 CA ASP A 14 -15.177 18.818 -2.658 1.00 42.22 C ATOM 209 C ASP A 14 -15.558 17.598 -3.491 1.00 41.32 C ATOM 210 O ASP A 14 -16.531 17.628 -4.245 1.00 41.21 O ATOM 211 CB ASP A 14 -16.433 19.464 -2.072 1.00 74.21 C ATOM 212 CG ASP A 14 -16.122 20.706 -1.261 1.00 45.35 C ATOM 213 OD1 ASP A 14 -15.818 20.569 -0.058 1.00 12.24 O ATOM 214 OD2 ASP A 14 -16.180 21.816 -1.831 1.00 61.11 O ATOM 0 H ASP A 14 -14.895 20.692 -3.554 1.00 41.44 H new ATOM 0 HA ASP A 14 -14.532 18.491 -1.842 1.00 42.22 H new ATOM 0 HB2 ASP A 14 -17.115 19.724 -2.881 1.00 74.21 H new ATOM 0 HB3 ASP A 14 -16.949 18.741 -1.440 1.00 74.21 H new ATOM 219 N TYR A 15 -14.785 16.528 -3.351 1.00 24.52 N ATOM 220 CA TYR A 15 -15.039 15.298 -4.093 1.00 2.42 C ATOM 221 C TYR A 15 -15.684 14.245 -3.197 1.00 61.05 C ATOM 222 O TYR A 15 -15.170 13.928 -2.125 1.00 12.51 O ATOM 223 CB TYR A 15 -13.736 14.755 -4.682 1.00 30.21 C ATOM 224 CG TYR A 15 -13.857 14.328 -6.127 1.00 62.32 C ATOM 225 CD1 TYR A 15 -14.410 13.099 -6.465 1.00 33.42 C ATOM 226 CD2 TYR A 15 -13.417 15.152 -7.155 1.00 42.22 C ATOM 227 CE1 TYR A 15 -14.522 12.704 -7.784 1.00 32.31 C ATOM 228 CE2 TYR A 15 -13.526 14.766 -8.477 1.00 40.20 C ATOM 229 CZ TYR A 15 -14.079 13.541 -8.786 1.00 51.13 C ATOM 230 OH TYR A 15 -14.188 13.152 -10.102 1.00 13.32 O ATOM 0 H TYR A 15 -13.977 16.487 -2.730 1.00 24.52 H new ATOM 0 HA TYR A 15 -15.728 15.529 -4.905 1.00 2.42 H new ATOM 0 HB2 TYR A 15 -12.964 15.520 -4.601 1.00 30.21 H new ATOM 0 HB3 TYR A 15 -13.405 13.904 -4.087 1.00 30.21 H new ATOM 0 HD1 TYR A 15 -14.758 12.441 -5.683 1.00 33.42 H new ATOM 0 HD2 TYR A 15 -12.982 16.111 -6.917 1.00 42.22 H new ATOM 0 HE1 TYR A 15 -14.954 11.745 -8.029 1.00 32.31 H new ATOM 0 HE2 TYR A 15 -13.180 15.420 -9.264 1.00 40.20 H new ATOM 0 HH TYR A 15 -13.831 13.856 -10.682 1.00 13.32 H new ATOM 240 N GLN A 16 -16.812 13.706 -3.648 1.00 13.05 N ATOM 241 CA GLN A 16 -17.528 12.688 -2.888 1.00 13.13 C ATOM 242 C GLN A 16 -17.160 11.289 -3.370 1.00 41.02 C ATOM 243 O GLN A 16 -17.321 10.310 -2.643 1.00 73.41 O ATOM 244 CB GLN A 16 -19.038 12.900 -3.007 1.00 55.51 C ATOM 245 CG GLN A 16 -19.710 13.248 -1.688 1.00 72.24 C ATOM 246 CD GLN A 16 -20.600 12.133 -1.175 1.00 63.31 C ATOM 247 OE1 GLN A 16 -20.296 11.496 -0.166 1.00 34.22 O ATOM 248 NE2 GLN A 16 -21.706 11.890 -1.869 1.00 3.41 N ATOM 0 H GLN A 16 -17.249 13.957 -4.535 1.00 13.05 H new ATOM 0 HA GLN A 16 -17.237 12.780 -1.842 1.00 13.13 H new ATOM 0 HB2 GLN A 16 -19.229 13.698 -3.724 1.00 55.51 H new ATOM 0 HB3 GLN A 16 -19.493 11.995 -3.409 1.00 55.51 H new ATOM 0 HG2 GLN A 16 -18.946 13.470 -0.943 1.00 72.24 H new ATOM 0 HG3 GLN A 16 -20.304 14.153 -1.815 1.00 72.24 H new ATOM 0 HE21 GLN A 16 -21.919 12.443 -2.699 1.00 3.41 H new ATOM 0 HE22 GLN A 16 -22.343 11.151 -1.572 1.00 3.41 H new ATOM 257 N GLU A 17 -16.665 11.204 -4.601 1.00 41.01 N ATOM 258 CA GLU A 17 -16.275 9.924 -5.180 1.00 71.23 C ATOM 259 C GLU A 17 -17.486 9.009 -5.343 1.00 3.10 C ATOM 260 O GLU A 17 -18.630 9.462 -5.309 1.00 40.23 O ATOM 261 CB GLU A 17 -15.221 9.243 -4.305 1.00 33.53 C ATOM 262 CG GLU A 17 -14.050 10.143 -3.950 1.00 60.00 C ATOM 263 CD GLU A 17 -13.257 10.576 -5.168 1.00 54.01 C ATOM 264 OE1 GLU A 17 -13.572 10.101 -6.279 1.00 71.05 O ATOM 265 OE2 GLU A 17 -12.323 11.389 -5.010 1.00 41.03 O ATOM 0 H GLU A 17 -16.525 12.006 -5.216 1.00 41.01 H new ATOM 0 HA GLU A 17 -15.850 10.114 -6.166 1.00 71.23 H new ATOM 0 HB2 GLU A 17 -15.693 8.896 -3.386 1.00 33.53 H new ATOM 0 HB3 GLU A 17 -14.846 8.361 -4.823 1.00 33.53 H new ATOM 0 HG2 GLU A 17 -14.420 11.026 -3.429 1.00 60.00 H new ATOM 0 HG3 GLU A 17 -13.390 9.619 -3.259 1.00 60.00 H new ATOM 272 N LYS A 18 -17.225 7.718 -5.520 1.00 42.42 N ATOM 273 CA LYS A 18 -18.291 6.738 -5.688 1.00 21.22 C ATOM 274 C LYS A 18 -17.724 5.323 -5.747 1.00 33.24 C ATOM 275 O LYS A 18 -18.338 4.377 -5.253 1.00 13.24 O ATOM 276 CB LYS A 18 -19.088 7.033 -6.961 1.00 23.24 C ATOM 277 CG LYS A 18 -20.481 7.575 -6.694 1.00 33.22 C ATOM 278 CD LYS A 18 -20.778 8.795 -7.549 1.00 52.11 C ATOM 279 CE LYS A 18 -22.271 9.076 -7.621 1.00 34.34 C ATOM 280 NZ LYS A 18 -22.737 9.897 -6.469 1.00 32.11 N ATOM 0 H LYS A 18 -16.284 7.326 -5.551 1.00 42.42 H new ATOM 0 HA LYS A 18 -18.955 6.809 -4.827 1.00 21.22 H new ATOM 0 HB2 LYS A 18 -18.537 7.753 -7.566 1.00 23.24 H new ATOM 0 HB3 LYS A 18 -19.169 6.119 -7.549 1.00 23.24 H new ATOM 0 HG2 LYS A 18 -21.219 6.799 -6.897 1.00 33.22 H new ATOM 0 HG3 LYS A 18 -20.575 7.837 -5.640 1.00 33.22 H new ATOM 0 HD2 LYS A 18 -20.263 9.663 -7.137 1.00 52.11 H new ATOM 0 HD3 LYS A 18 -20.387 8.640 -8.555 1.00 52.11 H new ATOM 0 HE2 LYS A 18 -22.498 9.595 -8.552 1.00 34.34 H new ATOM 0 HE3 LYS A 18 -22.818 8.133 -7.640 1.00 34.34 H new ATOM 0 HZ1 LYS A 18 -23.759 10.067 -6.555 1.00 32.11 H new ATOM 0 HZ2 LYS A 18 -22.543 9.391 -5.581 1.00 32.11 H new ATOM 0 HZ3 LYS A 18 -22.234 10.807 -6.466 1.00 32.11 H new ATOM 294 N SER A 19 -16.549 5.185 -6.352 1.00 52.45 N ATOM 295 CA SER A 19 -15.901 3.885 -6.477 1.00 51.15 C ATOM 296 C SER A 19 -15.002 3.609 -5.277 1.00 23.25 C ATOM 297 O SER A 19 -14.580 4.518 -4.562 1.00 42.41 O ATOM 298 CB SER A 19 -15.082 3.822 -7.768 1.00 3.11 C ATOM 299 OG SER A 19 -15.652 2.910 -8.690 1.00 20.50 O ATOM 0 H SER A 19 -16.026 5.958 -6.764 1.00 52.45 H new ATOM 0 HA SER A 19 -16.678 3.121 -6.510 1.00 51.15 H new ATOM 0 HB2 SER A 19 -15.030 4.814 -8.218 1.00 3.11 H new ATOM 0 HB3 SER A 19 -14.060 3.521 -7.539 1.00 3.11 H new ATOM 0 HG SER A 19 -15.111 2.890 -9.507 1.00 20.50 H new ATOM 305 N PRO A 20 -14.700 2.322 -5.048 1.00 34.02 N ATOM 306 CA PRO A 20 -13.848 1.894 -3.934 1.00 41.45 C ATOM 307 C PRO A 20 -12.392 2.302 -4.130 1.00 3.45 C ATOM 308 O PRO A 20 -11.634 2.414 -3.165 1.00 52.45 O ATOM 309 CB PRO A 20 -13.983 0.370 -3.950 1.00 23.32 C ATOM 310 CG PRO A 20 -14.340 0.035 -5.357 1.00 3.11 C ATOM 311 CD PRO A 20 -15.168 1.185 -5.859 1.00 12.34 C ATOM 0 HA PRO A 20 -14.148 2.352 -2.991 1.00 41.45 H new ATOM 0 HB2 PRO A 20 -13.052 -0.113 -3.652 1.00 23.32 H new ATOM 0 HB3 PRO A 20 -14.753 0.034 -3.256 1.00 23.32 H new ATOM 0 HG2 PRO A 20 -13.445 -0.097 -5.966 1.00 3.11 H new ATOM 0 HG3 PRO A 20 -14.899 -0.899 -5.406 1.00 3.11 H new ATOM 0 HD2 PRO A 20 -15.011 1.359 -6.923 1.00 12.34 H new ATOM 0 HD3 PRO A 20 -16.234 1.004 -5.720 1.00 12.34 H new ATOM 319 N ARG A 21 -12.007 2.524 -5.382 1.00 64.31 N ATOM 320 CA ARG A 21 -10.640 2.919 -5.703 1.00 34.21 C ATOM 321 C ARG A 21 -10.505 4.439 -5.727 1.00 74.50 C ATOM 322 O ARG A 21 -9.546 4.977 -6.278 1.00 70.24 O ATOM 323 CB ARG A 21 -10.223 2.338 -7.055 1.00 60.50 C ATOM 324 CG ARG A 21 -10.976 2.934 -8.233 1.00 42.10 C ATOM 325 CD ARG A 21 -12.084 2.010 -8.712 1.00 31.43 C ATOM 326 NE ARG A 21 -11.600 0.653 -8.953 1.00 4.14 N ATOM 327 CZ ARG A 21 -12.397 -0.404 -9.056 1.00 64.53 C ATOM 328 NH1 ARG A 21 -13.710 -0.263 -8.941 1.00 41.22 N ATOM 329 NH2 ARG A 21 -11.880 -1.607 -9.276 1.00 53.11 N ATOM 0 H ARG A 21 -12.622 2.437 -6.191 1.00 64.31 H new ATOM 0 HA ARG A 21 -9.983 2.525 -4.928 1.00 34.21 H new ATOM 0 HB2 ARG A 21 -9.155 2.502 -7.197 1.00 60.50 H new ATOM 0 HB3 ARG A 21 -10.381 1.260 -7.042 1.00 60.50 H new ATOM 0 HG2 ARG A 21 -11.402 3.895 -7.945 1.00 42.10 H new ATOM 0 HG3 ARG A 21 -10.281 3.125 -9.051 1.00 42.10 H new ATOM 0 HD2 ARG A 21 -12.881 1.984 -7.969 1.00 31.43 H new ATOM 0 HD3 ARG A 21 -12.517 2.409 -9.629 1.00 31.43 H new ATOM 0 HE ARG A 21 -10.595 0.510 -9.047 1.00 4.14 H new ATOM 0 HH11 ARG A 21 -14.111 0.660 -8.773 1.00 41.22 H new ATOM 0 HH12 ARG A 21 -14.319 -1.077 -9.021 1.00 41.22 H new ATOM 0 HH21 ARG A 21 -10.870 -1.719 -9.366 1.00 53.11 H new ATOM 0 HH22 ARG A 21 -12.493 -2.419 -9.355 1.00 53.11 H new ATOM 343 N GLU A 22 -11.473 5.123 -5.126 1.00 14.22 N ATOM 344 CA GLU A 22 -11.462 6.581 -5.080 1.00 73.41 C ATOM 345 C GLU A 22 -11.261 7.079 -3.652 1.00 33.33 C ATOM 346 O GLU A 22 -11.464 6.338 -2.690 1.00 34.14 O ATOM 347 CB GLU A 22 -12.768 7.141 -5.648 1.00 61.23 C ATOM 348 CG GLU A 22 -12.806 7.173 -7.167 1.00 15.21 C ATOM 349 CD GLU A 22 -14.078 7.801 -7.705 1.00 24.11 C ATOM 350 OE1 GLU A 22 -15.174 7.370 -7.289 1.00 25.03 O ATOM 351 OE2 GLU A 22 -13.977 8.722 -8.542 1.00 1.24 O ATOM 0 H GLU A 22 -12.274 4.692 -4.665 1.00 14.22 H new ATOM 0 HA GLU A 22 -10.629 6.932 -5.689 1.00 73.41 H new ATOM 0 HB2 GLU A 22 -13.600 6.538 -5.285 1.00 61.23 H new ATOM 0 HB3 GLU A 22 -12.916 8.152 -5.268 1.00 61.23 H new ATOM 0 HG2 GLU A 22 -11.945 7.730 -7.537 1.00 15.21 H new ATOM 0 HG3 GLU A 22 -12.716 6.157 -7.551 1.00 15.21 H new ATOM 358 N VAL A 23 -10.860 8.339 -3.522 1.00 12.33 N ATOM 359 CA VAL A 23 -10.632 8.938 -2.212 1.00 22.31 C ATOM 360 C VAL A 23 -11.486 10.186 -2.022 1.00 31.05 C ATOM 361 O VAL A 23 -11.274 11.204 -2.681 1.00 3.44 O ATOM 362 CB VAL A 23 -9.150 9.308 -2.015 1.00 1.31 C ATOM 363 CG1 VAL A 23 -9.000 10.342 -0.909 1.00 53.23 C ATOM 364 CG2 VAL A 23 -8.327 8.066 -1.709 1.00 44.14 C ATOM 0 H VAL A 23 -10.686 8.965 -4.308 1.00 12.33 H new ATOM 0 HA VAL A 23 -10.915 8.192 -1.469 1.00 22.31 H new ATOM 0 HB VAL A 23 -8.777 9.745 -2.941 1.00 1.31 H new ATOM 0 HG11 VAL A 23 -7.946 10.591 -0.784 1.00 53.23 H new ATOM 0 HG12 VAL A 23 -9.556 11.241 -1.174 1.00 53.23 H new ATOM 0 HG13 VAL A 23 -9.390 9.936 0.024 1.00 53.23 H new ATOM 0 HG21 VAL A 23 -7.282 8.346 -1.573 1.00 44.14 H new ATOM 0 HG22 VAL A 23 -8.699 7.598 -0.797 1.00 44.14 H new ATOM 0 HG23 VAL A 23 -8.409 7.362 -2.537 1.00 44.14 H new ATOM 374 N THR A 24 -12.455 10.101 -1.115 1.00 5.14 N ATOM 375 CA THR A 24 -13.342 11.223 -0.837 1.00 52.10 C ATOM 376 C THR A 24 -12.623 12.310 -0.047 1.00 13.53 C ATOM 377 O THR A 24 -12.097 12.058 1.037 1.00 51.12 O ATOM 378 CB THR A 24 -14.589 10.773 -0.052 1.00 25.41 C ATOM 379 OG1 THR A 24 -15.299 9.774 -0.792 1.00 54.23 O ATOM 380 CG2 THR A 24 -15.507 11.952 0.229 1.00 3.52 C ATOM 0 H THR A 24 -12.645 9.266 -0.561 1.00 5.14 H new ATOM 0 HA THR A 24 -13.654 11.625 -1.801 1.00 52.10 H new ATOM 0 HB THR A 24 -14.261 10.355 0.900 1.00 25.41 H new ATOM 0 HG1 THR A 24 -15.959 10.205 -1.374 1.00 54.23 H new ATOM 0 HG21 THR A 24 -16.380 11.609 0.784 1.00 3.52 H new ATOM 0 HG22 THR A 24 -14.972 12.697 0.818 1.00 3.52 H new ATOM 0 HG23 THR A 24 -15.828 12.396 -0.713 1.00 3.52 H new ATOM 388 N MET A 25 -12.605 13.521 -0.596 1.00 35.35 N ATOM 389 CA MET A 25 -11.952 14.647 0.061 1.00 52.44 C ATOM 390 C MET A 25 -12.880 15.857 0.117 1.00 74.50 C ATOM 391 O MET A 25 -13.760 16.017 -0.729 1.00 74.31 O ATOM 392 CB MET A 25 -10.661 15.014 -0.674 1.00 54.51 C ATOM 393 CG MET A 25 -10.897 15.702 -2.010 1.00 23.55 C ATOM 394 SD MET A 25 -10.475 14.653 -3.414 1.00 62.41 S ATOM 395 CE MET A 25 -9.250 15.667 -4.238 1.00 61.22 C ATOM 0 H MET A 25 -13.035 13.747 -1.493 1.00 35.35 H new ATOM 0 HA MET A 25 -11.710 14.350 1.081 1.00 52.44 H new ATOM 0 HB2 MET A 25 -10.064 15.668 -0.038 1.00 54.51 H new ATOM 0 HB3 MET A 25 -10.076 14.109 -0.839 1.00 54.51 H new ATOM 0 HG2 MET A 25 -11.944 15.996 -2.083 1.00 23.55 H new ATOM 0 HG3 MET A 25 -10.305 16.616 -2.053 1.00 23.55 H new ATOM 0 HE1 MET A 25 -8.588 15.032 -4.827 1.00 61.22 H new ATOM 0 HE2 MET A 25 -9.749 16.379 -4.895 1.00 61.22 H new ATOM 0 HE3 MET A 25 -8.666 16.208 -3.494 1.00 61.22 H new ATOM 405 N LYS A 26 -12.679 16.705 1.119 1.00 1.32 N ATOM 406 CA LYS A 26 -13.497 17.901 1.286 1.00 24.11 C ATOM 407 C LYS A 26 -12.666 19.162 1.072 1.00 53.32 C ATOM 408 O LYS A 26 -11.620 19.343 1.695 1.00 63.42 O ATOM 409 CB LYS A 26 -14.126 17.923 2.681 1.00 60.41 C ATOM 410 CG LYS A 26 -15.604 17.572 2.687 1.00 41.52 C ATOM 411 CD LYS A 26 -16.468 18.804 2.900 1.00 1.12 C ATOM 412 CE LYS A 26 -17.863 18.431 3.379 1.00 65.53 C ATOM 413 NZ LYS A 26 -18.769 19.611 3.423 1.00 43.43 N ATOM 0 H LYS A 26 -11.956 16.587 1.829 1.00 1.32 H new ATOM 0 HA LYS A 26 -14.289 17.877 0.537 1.00 24.11 H new ATOM 0 HB2 LYS A 26 -13.592 17.222 3.322 1.00 60.41 H new ATOM 0 HB3 LYS A 26 -13.995 18.915 3.114 1.00 60.41 H new ATOM 0 HG2 LYS A 26 -15.870 17.098 1.742 1.00 41.52 H new ATOM 0 HG3 LYS A 26 -15.803 16.846 3.475 1.00 41.52 H new ATOM 0 HD2 LYS A 26 -15.995 19.460 3.631 1.00 1.12 H new ATOM 0 HD3 LYS A 26 -16.540 19.365 1.968 1.00 1.12 H new ATOM 0 HE2 LYS A 26 -18.284 17.675 2.717 1.00 65.53 H new ATOM 0 HE3 LYS A 26 -17.799 17.985 4.372 1.00 65.53 H new ATOM 0 HZ1 LYS A 26 -19.709 19.315 3.754 1.00 43.43 H new ATOM 0 HZ2 LYS A 26 -18.381 20.323 4.075 1.00 43.43 H new ATOM 0 HZ3 LYS A 26 -18.851 20.021 2.471 1.00 43.43 H new ATOM 427 N LYS A 27 -13.140 20.034 0.188 1.00 61.22 N ATOM 428 CA LYS A 27 -12.443 21.280 -0.107 1.00 54.42 C ATOM 429 C LYS A 27 -11.895 21.912 1.168 1.00 1.12 C ATOM 430 O LYS A 27 -12.642 22.490 1.957 1.00 24.31 O ATOM 431 CB LYS A 27 -13.385 22.261 -0.810 1.00 70.44 C ATOM 432 CG LYS A 27 -12.675 23.461 -1.412 1.00 2.03 C ATOM 433 CD LYS A 27 -13.660 24.444 -2.021 1.00 51.23 C ATOM 434 CE LYS A 27 -13.652 25.773 -1.281 1.00 61.20 C ATOM 435 NZ LYS A 27 -12.350 26.482 -1.428 1.00 34.52 N ATOM 0 H LYS A 27 -14.004 19.900 -0.337 1.00 61.22 H new ATOM 0 HA LYS A 27 -11.606 21.051 -0.767 1.00 54.42 H new ATOM 0 HB2 LYS A 27 -13.922 21.734 -1.599 1.00 70.44 H new ATOM 0 HB3 LYS A 27 -14.130 22.611 -0.096 1.00 70.44 H new ATOM 0 HG2 LYS A 27 -12.089 23.962 -0.642 1.00 2.03 H new ATOM 0 HG3 LYS A 27 -11.975 23.125 -2.177 1.00 2.03 H new ATOM 0 HD2 LYS A 27 -13.410 24.609 -3.069 1.00 51.23 H new ATOM 0 HD3 LYS A 27 -14.663 24.018 -1.995 1.00 51.23 H new ATOM 0 HE2 LYS A 27 -14.455 26.405 -1.661 1.00 61.20 H new ATOM 0 HE3 LYS A 27 -13.855 25.601 -0.224 1.00 61.20 H new ATOM 0 HZ1 LYS A 27 -12.479 27.492 -1.218 1.00 34.52 H new ATOM 0 HZ2 LYS A 27 -11.657 26.077 -0.767 1.00 34.52 H new ATOM 0 HZ3 LYS A 27 -12.003 26.373 -2.402 1.00 34.52 H new ATOM 449 N GLY A 28 -10.584 21.799 1.363 1.00 15.42 N ATOM 450 CA GLY A 28 -9.959 22.366 2.544 1.00 63.43 C ATOM 451 C GLY A 28 -9.516 21.304 3.531 1.00 31.00 C ATOM 452 O GLY A 28 -9.491 21.542 4.739 1.00 61.33 O ATOM 0 H GLY A 28 -9.945 21.325 0.725 1.00 15.42 H new ATOM 0 HA2 GLY A 28 -9.097 22.962 2.245 1.00 63.43 H new ATOM 0 HA3 GLY A 28 -10.660 23.043 3.033 1.00 63.43 H new ATOM 456 N ASP A 29 -9.168 20.129 3.018 1.00 42.45 N ATOM 457 CA ASP A 29 -8.725 19.027 3.863 1.00 64.43 C ATOM 458 C ASP A 29 -7.374 18.493 3.396 1.00 61.03 C ATOM 459 O ASP A 29 -6.966 18.720 2.256 1.00 35.20 O ATOM 460 CB ASP A 29 -9.761 17.902 3.856 1.00 53.13 C ATOM 461 CG ASP A 29 -9.383 16.771 2.920 1.00 44.44 C ATOM 462 OD1 ASP A 29 -9.096 17.051 1.736 1.00 31.24 O ATOM 463 OD2 ASP A 29 -9.372 15.607 3.370 1.00 1.03 O ATOM 0 H ASP A 29 -9.184 19.915 2.021 1.00 42.45 H new ATOM 0 HA ASP A 29 -8.615 19.403 4.880 1.00 64.43 H new ATOM 0 HB2 ASP A 29 -9.874 17.510 4.867 1.00 53.13 H new ATOM 0 HB3 ASP A 29 -10.729 18.306 3.560 1.00 53.13 H new ATOM 468 N ILE A 30 -6.684 17.785 4.284 1.00 74.45 N ATOM 469 CA ILE A 30 -5.380 17.219 3.962 1.00 50.21 C ATOM 470 C ILE A 30 -5.461 15.704 3.807 1.00 5.34 C ATOM 471 O ILE A 30 -6.193 15.033 4.535 1.00 31.14 O ATOM 472 CB ILE A 30 -4.337 17.559 5.043 1.00 71.00 C ATOM 473 CG1 ILE A 30 -3.333 18.583 4.510 1.00 61.02 C ATOM 474 CG2 ILE A 30 -3.622 16.298 5.504 1.00 63.23 C ATOM 475 CD1 ILE A 30 -2.241 17.972 3.659 1.00 13.51 C ATOM 0 H ILE A 30 -7.006 17.590 5.232 1.00 74.45 H new ATOM 0 HA ILE A 30 -5.068 17.662 3.016 1.00 50.21 H new ATOM 0 HB ILE A 30 -4.852 17.995 5.899 1.00 71.00 H new ATOM 0 HG12 ILE A 30 -3.866 19.330 3.922 1.00 61.02 H new ATOM 0 HG13 ILE A 30 -2.878 19.105 5.351 1.00 61.02 H new ATOM 0 HG21 ILE A 30 -2.888 16.555 6.268 1.00 63.23 H new ATOM 0 HG22 ILE A 30 -4.348 15.599 5.919 1.00 63.23 H new ATOM 0 HG23 ILE A 30 -3.117 15.836 4.656 1.00 63.23 H new ATOM 0 HD11 ILE A 30 -1.566 18.756 3.316 1.00 13.51 H new ATOM 0 HD12 ILE A 30 -1.683 17.246 4.250 1.00 13.51 H new ATOM 0 HD13 ILE A 30 -2.687 17.474 2.798 1.00 13.51 H new ATOM 487 N LEU A 31 -4.702 15.171 2.856 1.00 2.12 N ATOM 488 CA LEU A 31 -4.685 13.734 2.607 1.00 71.13 C ATOM 489 C LEU A 31 -3.254 13.213 2.522 1.00 71.43 C ATOM 490 O LEU A 31 -2.314 13.978 2.303 1.00 34.10 O ATOM 491 CB LEU A 31 -5.435 13.412 1.313 1.00 42.33 C ATOM 492 CG LEU A 31 -5.705 14.595 0.382 1.00 62.23 C ATOM 493 CD1 LEU A 31 -5.844 14.121 -1.057 1.00 20.14 C ATOM 494 CD2 LEU A 31 -6.954 15.345 0.821 1.00 5.32 C ATOM 0 H LEU A 31 -4.090 15.712 2.245 1.00 2.12 H new ATOM 0 HA LEU A 31 -5.183 13.240 3.441 1.00 71.13 H new ATOM 0 HB2 LEU A 31 -4.864 12.665 0.762 1.00 42.33 H new ATOM 0 HB3 LEU A 31 -6.390 12.955 1.574 1.00 42.33 H new ATOM 0 HG LEU A 31 -4.857 15.278 0.438 1.00 62.23 H new ATOM 0 HD11 LEU A 31 -6.036 14.976 -1.705 1.00 20.14 H new ATOM 0 HD12 LEU A 31 -4.923 13.629 -1.369 1.00 20.14 H new ATOM 0 HD13 LEU A 31 -6.673 13.417 -1.130 1.00 20.14 H new ATOM 0 HD21 LEU A 31 -7.131 16.183 0.147 1.00 5.32 H new ATOM 0 HD22 LEU A 31 -7.811 14.672 0.795 1.00 5.32 H new ATOM 0 HD23 LEU A 31 -6.817 15.718 1.836 1.00 5.32 H new ATOM 506 N THR A 32 -3.095 11.904 2.694 1.00 31.10 N ATOM 507 CA THR A 32 -1.780 11.280 2.636 1.00 65.41 C ATOM 508 C THR A 32 -1.536 10.635 1.276 1.00 35.11 C ATOM 509 O THR A 32 -2.169 9.637 0.929 1.00 73.23 O ATOM 510 CB THR A 32 -1.615 10.212 3.734 1.00 12.22 C ATOM 511 OG1 THR A 32 -2.042 10.738 4.996 1.00 61.21 O ATOM 512 CG2 THR A 32 -0.167 9.756 3.833 1.00 74.43 C ATOM 0 H THR A 32 -3.862 11.256 2.875 1.00 31.10 H new ATOM 0 HA THR A 32 -1.048 12.072 2.796 1.00 65.41 H new ATOM 0 HB THR A 32 -2.232 9.353 3.470 1.00 12.22 H new ATOM 0 HG1 THR A 32 -1.936 10.053 5.689 1.00 61.21 H new ATOM 0 HG21 THR A 32 -0.076 9.002 4.615 1.00 74.43 H new ATOM 0 HG22 THR A 32 0.146 9.330 2.880 1.00 74.43 H new ATOM 0 HG23 THR A 32 0.467 10.609 4.075 1.00 74.43 H new ATOM 520 N LEU A 33 -0.616 11.210 0.510 1.00 11.00 N ATOM 521 CA LEU A 33 -0.288 10.690 -0.813 1.00 55.42 C ATOM 522 C LEU A 33 0.331 9.300 -0.714 1.00 44.21 C ATOM 523 O LEU A 33 1.058 8.999 0.234 1.00 34.31 O ATOM 524 CB LEU A 33 0.672 11.639 -1.532 1.00 10.50 C ATOM 525 CG LEU A 33 0.024 12.719 -2.400 1.00 5.33 C ATOM 526 CD1 LEU A 33 -0.508 12.118 -3.691 1.00 44.23 C ATOM 527 CD2 LEU A 33 -1.090 13.420 -1.636 1.00 72.43 C ATOM 0 H LEU A 33 -0.084 12.037 0.782 1.00 11.00 H new ATOM 0 HA LEU A 33 -1.212 10.615 -1.386 1.00 55.42 H new ATOM 0 HB2 LEU A 33 1.296 12.128 -0.784 1.00 10.50 H new ATOM 0 HB3 LEU A 33 1.335 11.045 -2.161 1.00 10.50 H new ATOM 0 HG LEU A 33 0.784 13.458 -2.654 1.00 5.33 H new ATOM 0 HD11 LEU A 33 -0.965 12.901 -4.296 1.00 44.23 H new ATOM 0 HD12 LEU A 33 0.313 11.664 -4.246 1.00 44.23 H new ATOM 0 HD13 LEU A 33 -1.253 11.357 -3.458 1.00 44.23 H new ATOM 0 HD21 LEU A 33 -1.540 14.185 -2.269 1.00 72.43 H new ATOM 0 HD22 LEU A 33 -1.850 12.692 -1.351 1.00 72.43 H new ATOM 0 HD23 LEU A 33 -0.680 13.886 -0.740 1.00 72.43 H new ATOM 539 N LEU A 34 0.042 8.458 -1.700 1.00 22.35 N ATOM 540 CA LEU A 34 0.573 7.099 -1.725 1.00 41.11 C ATOM 541 C LEU A 34 1.405 6.863 -2.982 1.00 14.11 C ATOM 542 O LEU A 34 2.598 6.573 -2.903 1.00 55.33 O ATOM 543 CB LEU A 34 -0.568 6.083 -1.657 1.00 14.13 C ATOM 544 CG LEU A 34 -0.826 5.454 -0.287 1.00 0.21 C ATOM 545 CD1 LEU A 34 -2.309 5.174 -0.099 1.00 22.13 C ATOM 546 CD2 LEU A 34 -0.015 4.177 -0.126 1.00 31.34 C ATOM 0 H LEU A 34 -0.557 8.692 -2.492 1.00 22.35 H new ATOM 0 HA LEU A 34 1.217 6.971 -0.855 1.00 41.11 H new ATOM 0 HB2 LEU A 34 -1.484 6.573 -1.988 1.00 14.13 H new ATOM 0 HB3 LEU A 34 -0.359 5.284 -2.368 1.00 14.13 H new ATOM 0 HG LEU A 34 -0.511 6.160 0.481 1.00 0.21 H new ATOM 0 HD11 LEU A 34 -2.473 4.727 0.881 1.00 22.13 H new ATOM 0 HD12 LEU A 34 -2.867 6.107 -0.170 1.00 22.13 H new ATOM 0 HD13 LEU A 34 -2.651 4.487 -0.873 1.00 22.13 H new ATOM 0 HD21 LEU A 34 -0.211 3.743 0.854 1.00 31.34 H new ATOM 0 HD22 LEU A 34 -0.299 3.465 -0.901 1.00 31.34 H new ATOM 0 HD23 LEU A 34 1.047 4.407 -0.216 1.00 31.34 H new ATOM 558 N ASN A 35 0.766 6.991 -4.140 1.00 50.35 N ATOM 559 CA ASN A 35 1.447 6.794 -5.415 1.00 23.53 C ATOM 560 C ASN A 35 2.075 8.095 -5.904 1.00 11.32 C ATOM 561 O ASN A 35 3.297 8.242 -5.915 1.00 20.52 O ATOM 562 CB ASN A 35 0.468 6.261 -6.463 1.00 23.21 C ATOM 563 CG ASN A 35 1.127 6.045 -7.812 1.00 55.41 C ATOM 564 OD1 ASN A 35 0.564 6.391 -8.852 1.00 25.44 O ATOM 565 ND2 ASN A 35 2.324 5.472 -7.801 1.00 61.40 N ATOM 0 H ASN A 35 -0.222 7.230 -4.222 1.00 50.35 H new ATOM 0 HA ASN A 35 2.241 6.063 -5.265 1.00 23.53 H new ATOM 0 HB2 ASN A 35 0.043 5.320 -6.114 1.00 23.21 H new ATOM 0 HB3 ASN A 35 -0.359 6.962 -6.574 1.00 23.21 H new ATOM 0 HD21 ASN A 35 2.816 5.302 -8.678 1.00 61.40 H new ATOM 0 HD22 ASN A 35 2.752 5.202 -6.915 1.00 61.40 H new ATOM 572 N SER A 36 1.230 9.038 -6.307 1.00 55.42 N ATOM 573 CA SER A 36 1.701 10.327 -6.801 1.00 12.25 C ATOM 574 C SER A 36 2.442 10.164 -8.124 1.00 52.22 C ATOM 575 O SER A 36 3.196 11.045 -8.541 1.00 33.55 O ATOM 576 CB SER A 36 2.617 10.988 -5.768 1.00 55.35 C ATOM 577 OG SER A 36 1.985 12.106 -5.168 1.00 62.03 O ATOM 0 H SER A 36 0.215 8.934 -6.301 1.00 55.42 H new ATOM 0 HA SER A 36 0.833 10.964 -6.968 1.00 12.25 H new ATOM 0 HB2 SER A 36 2.887 10.263 -5.000 1.00 55.35 H new ATOM 0 HB3 SER A 36 3.543 11.304 -6.248 1.00 55.35 H new ATOM 0 HG SER A 36 2.590 12.510 -4.511 1.00 62.03 H new ATOM 583 N THR A 37 2.222 9.030 -8.783 1.00 12.43 N ATOM 584 CA THR A 37 2.868 8.750 -10.058 1.00 63.43 C ATOM 585 C THR A 37 1.929 9.034 -11.225 1.00 22.41 C ATOM 586 O THR A 37 2.365 9.449 -12.298 1.00 21.13 O ATOM 587 CB THR A 37 3.340 7.285 -10.139 1.00 3.54 C ATOM 588 OG1 THR A 37 4.229 6.997 -9.053 1.00 73.14 O ATOM 589 CG2 THR A 37 4.042 7.015 -11.461 1.00 21.01 C ATOM 0 H THR A 37 1.601 8.291 -8.454 1.00 12.43 H new ATOM 0 HA THR A 37 3.734 9.408 -10.124 1.00 63.43 H new ATOM 0 HB THR A 37 2.464 6.639 -10.073 1.00 3.54 H new ATOM 0 HG1 THR A 37 4.647 6.122 -9.196 1.00 73.14 H new ATOM 0 HG21 THR A 37 4.366 5.975 -11.495 1.00 21.01 H new ATOM 0 HG22 THR A 37 3.354 7.208 -12.284 1.00 21.01 H new ATOM 0 HG23 THR A 37 4.910 7.669 -11.552 1.00 21.01 H new ATOM 597 N ASN A 38 0.638 8.807 -11.008 1.00 13.45 N ATOM 598 CA ASN A 38 -0.364 9.040 -12.042 1.00 63.41 C ATOM 599 C ASN A 38 -1.022 10.405 -11.866 1.00 20.55 C ATOM 600 O ASN A 38 -1.924 10.570 -11.044 1.00 21.21 O ATOM 601 CB ASN A 38 -1.427 7.940 -12.008 1.00 61.10 C ATOM 602 CG ASN A 38 -2.607 8.248 -12.910 1.00 3.25 C ATOM 603 OD1 ASN A 38 -3.762 8.103 -12.510 1.00 11.21 O ATOM 604 ND2 ASN A 38 -2.320 8.676 -14.134 1.00 21.24 N ATOM 0 H ASN A 38 0.261 8.462 -10.125 1.00 13.45 H new ATOM 0 HA ASN A 38 0.138 9.022 -13.009 1.00 63.41 H new ATOM 0 HB2 ASN A 38 -0.978 6.995 -12.312 1.00 61.10 H new ATOM 0 HB3 ASN A 38 -1.779 7.811 -10.985 1.00 61.10 H new ATOM 0 HD21 ASN A 38 -3.072 8.899 -14.786 1.00 21.24 H new ATOM 0 HD22 ASN A 38 -1.347 8.781 -14.422 1.00 21.24 H new ATOM 611 N LYS A 39 -0.565 11.381 -12.643 1.00 31.52 N ATOM 612 CA LYS A 39 -1.110 12.731 -12.575 1.00 44.52 C ATOM 613 C LYS A 39 -2.634 12.705 -12.600 1.00 55.41 C ATOM 614 O LYS A 39 -3.289 13.320 -11.758 1.00 31.23 O ATOM 615 CB LYS A 39 -0.584 13.574 -13.740 1.00 12.13 C ATOM 616 CG LYS A 39 -1.262 14.928 -13.865 1.00 61.54 C ATOM 617 CD LYS A 39 -0.679 15.739 -15.010 1.00 43.01 C ATOM 618 CE LYS A 39 -1.485 17.003 -15.265 1.00 12.23 C ATOM 619 NZ LYS A 39 -2.176 16.964 -16.584 1.00 4.44 N ATOM 0 H LYS A 39 0.182 11.262 -13.327 1.00 31.52 H new ATOM 0 HA LYS A 39 -0.788 13.179 -11.635 1.00 44.52 H new ATOM 0 HB2 LYS A 39 0.488 13.724 -13.614 1.00 12.13 H new ATOM 0 HB3 LYS A 39 -0.721 13.021 -14.669 1.00 12.13 H new ATOM 0 HG2 LYS A 39 -2.331 14.787 -14.025 1.00 61.54 H new ATOM 0 HG3 LYS A 39 -1.149 15.480 -12.932 1.00 61.54 H new ATOM 0 HD2 LYS A 39 0.353 16.004 -14.781 1.00 43.01 H new ATOM 0 HD3 LYS A 39 -0.658 15.131 -15.914 1.00 43.01 H new ATOM 0 HE2 LYS A 39 -2.222 17.130 -14.472 1.00 12.23 H new ATOM 0 HE3 LYS A 39 -0.824 17.869 -15.227 1.00 12.23 H new ATOM 0 HZ1 LYS A 39 -2.714 17.843 -16.720 1.00 4.44 H new ATOM 0 HZ2 LYS A 39 -1.471 16.869 -17.343 1.00 4.44 H new ATOM 0 HZ3 LYS A 39 -2.826 16.152 -16.612 1.00 4.44 H new ATOM 633 N ASP A 40 -3.194 11.990 -13.570 1.00 25.12 N ATOM 634 CA ASP A 40 -4.642 11.882 -13.703 1.00 23.35 C ATOM 635 C ASP A 40 -5.285 11.524 -12.366 1.00 63.02 C ATOM 636 O ASP A 40 -6.286 12.120 -11.969 1.00 20.21 O ATOM 637 CB ASP A 40 -5.002 10.831 -14.754 1.00 22.55 C ATOM 638 CG ASP A 40 -4.155 10.950 -16.006 1.00 33.15 C ATOM 639 OD1 ASP A 40 -3.733 9.902 -16.539 1.00 55.31 O ATOM 640 OD2 ASP A 40 -3.915 12.091 -16.452 1.00 72.13 O ATOM 0 H ASP A 40 -2.667 11.476 -14.276 1.00 25.12 H new ATOM 0 HA ASP A 40 -5.026 12.851 -14.023 1.00 23.35 H new ATOM 0 HB2 ASP A 40 -4.876 9.836 -14.327 1.00 22.55 H new ATOM 0 HB3 ASP A 40 -6.054 10.933 -15.020 1.00 22.55 H new ATOM 645 N TRP A 41 -4.703 10.548 -11.679 1.00 34.24 N ATOM 646 CA TRP A 41 -5.221 10.110 -10.387 1.00 63.11 C ATOM 647 C TRP A 41 -4.082 9.767 -9.432 1.00 52.55 C ATOM 648 O TRP A 41 -3.297 8.855 -9.690 1.00 74.23 O ATOM 649 CB TRP A 41 -6.135 8.897 -10.566 1.00 33.04 C ATOM 650 CG TRP A 41 -7.491 9.249 -11.101 1.00 25.45 C ATOM 651 CD1 TRP A 41 -7.864 9.306 -12.413 1.00 10.21 C ATOM 652 CD2 TRP A 41 -8.651 9.593 -10.336 1.00 22.14 C ATOM 653 NE1 TRP A 41 -9.187 9.666 -12.510 1.00 23.31 N ATOM 654 CE2 TRP A 41 -9.692 9.846 -11.250 1.00 12.43 C ATOM 655 CE3 TRP A 41 -8.912 9.710 -8.968 1.00 31.21 C ATOM 656 CZ2 TRP A 41 -10.971 10.210 -10.838 1.00 15.40 C ATOM 657 CZ3 TRP A 41 -10.182 10.071 -8.561 1.00 11.42 C ATOM 658 CH2 TRP A 41 -11.199 10.317 -9.493 1.00 11.41 C ATOM 0 H TRP A 41 -3.873 10.045 -11.994 1.00 34.24 H new ATOM 0 HA TRP A 41 -5.797 10.930 -9.957 1.00 63.11 H new ATOM 0 HB2 TRP A 41 -5.658 8.188 -11.243 1.00 33.04 H new ATOM 0 HB3 TRP A 41 -6.250 8.393 -9.606 1.00 33.04 H new ATOM 0 HD1 TRP A 41 -7.215 9.099 -13.251 1.00 10.21 H new ATOM 0 HE1 TRP A 41 -9.708 9.780 -13.379 1.00 23.31 H new ATOM 0 HE3 TRP A 41 -8.135 9.522 -8.242 1.00 31.21 H new ATOM 0 HZ2 TRP A 41 -11.756 10.401 -11.555 1.00 15.40 H new ATOM 0 HZ3 TRP A 41 -10.395 10.165 -7.506 1.00 11.42 H new ATOM 0 HH2 TRP A 41 -12.182 10.596 -9.143 1.00 11.41 H new ATOM 669 N TRP A 42 -3.998 10.504 -8.331 1.00 35.04 N ATOM 670 CA TRP A 42 -2.955 10.277 -7.337 1.00 62.03 C ATOM 671 C TRP A 42 -3.481 9.440 -6.177 1.00 1.15 C ATOM 672 O TRP A 42 -4.253 9.924 -5.349 1.00 10.04 O ATOM 673 CB TRP A 42 -2.418 11.612 -6.818 1.00 23.53 C ATOM 674 CG TRP A 42 -1.493 12.295 -7.780 1.00 32.35 C ATOM 675 CD1 TRP A 42 -0.711 11.699 -8.727 1.00 42.45 C ATOM 676 CD2 TRP A 42 -1.254 13.702 -7.885 1.00 42.30 C ATOM 677 NE1 TRP A 42 0.001 12.652 -9.416 1.00 14.21 N ATOM 678 CE2 TRP A 42 -0.315 13.889 -8.919 1.00 33.12 C ATOM 679 CE3 TRP A 42 -1.742 14.823 -7.209 1.00 12.25 C ATOM 680 CZ2 TRP A 42 0.143 15.150 -9.289 1.00 1.52 C ATOM 681 CZ3 TRP A 42 -1.286 16.075 -7.577 1.00 30.43 C ATOM 682 CH2 TRP A 42 -0.352 16.230 -8.609 1.00 41.34 C ATOM 0 H TRP A 42 -4.639 11.264 -8.104 1.00 35.04 H new ATOM 0 HA TRP A 42 -2.144 9.729 -7.816 1.00 62.03 H new ATOM 0 HB2 TRP A 42 -3.257 12.273 -6.600 1.00 23.53 H new ATOM 0 HB3 TRP A 42 -1.893 11.443 -5.878 1.00 23.53 H new ATOM 0 HD1 TRP A 42 -0.659 10.636 -8.908 1.00 42.45 H new ATOM 0 HE1 TRP A 42 0.658 12.468 -10.174 1.00 14.21 H new ATOM 0 HE3 TRP A 42 -2.463 14.713 -6.413 1.00 12.25 H new ATOM 0 HZ2 TRP A 42 0.863 15.272 -10.084 1.00 1.52 H new ATOM 0 HZ3 TRP A 42 -1.656 16.948 -7.060 1.00 30.43 H new ATOM 0 HH2 TRP A 42 -0.016 17.222 -8.874 1.00 41.34 H new ATOM 693 N LYS A 43 -3.058 8.182 -6.121 1.00 34.51 N ATOM 694 CA LYS A 43 -3.486 7.277 -5.060 1.00 65.33 C ATOM 695 C LYS A 43 -3.109 7.829 -3.689 1.00 41.23 C ATOM 696 O LYS A 43 -1.962 8.213 -3.457 1.00 55.22 O ATOM 697 CB LYS A 43 -2.856 5.896 -5.256 1.00 31.51 C ATOM 698 CG LYS A 43 -3.203 4.908 -4.156 1.00 33.34 C ATOM 699 CD LYS A 43 -2.027 4.004 -3.826 1.00 71.23 C ATOM 700 CE LYS A 43 -2.131 2.668 -4.547 1.00 54.52 C ATOM 701 NZ LYS A 43 -1.145 1.680 -4.030 1.00 3.41 N ATOM 0 H LYS A 43 -2.419 7.765 -6.798 1.00 34.51 H new ATOM 0 HA LYS A 43 -4.571 7.186 -5.110 1.00 65.33 H new ATOM 0 HB2 LYS A 43 -3.182 5.490 -6.214 1.00 31.51 H new ATOM 0 HB3 LYS A 43 -1.773 6.004 -5.307 1.00 31.51 H new ATOM 0 HG2 LYS A 43 -3.508 5.451 -3.261 1.00 33.34 H new ATOM 0 HG3 LYS A 43 -4.054 4.301 -4.466 1.00 33.34 H new ATOM 0 HD2 LYS A 43 -1.097 4.498 -4.106 1.00 71.23 H new ATOM 0 HD3 LYS A 43 -1.987 3.836 -2.750 1.00 71.23 H new ATOM 0 HE2 LYS A 43 -3.139 2.270 -4.430 1.00 54.52 H new ATOM 0 HE3 LYS A 43 -1.969 2.818 -5.614 1.00 54.52 H new ATOM 0 HZ1 LYS A 43 -1.248 0.783 -4.547 1.00 3.41 H new ATOM 0 HZ2 LYS A 43 -0.182 2.048 -4.164 1.00 3.41 H new ATOM 0 HZ3 LYS A 43 -1.315 1.517 -3.017 1.00 3.41 H new ATOM 715 N VAL A 44 -4.081 7.865 -2.783 1.00 41.13 N ATOM 716 CA VAL A 44 -3.850 8.368 -1.434 1.00 54.03 C ATOM 717 C VAL A 44 -4.613 7.544 -0.403 1.00 23.11 C ATOM 718 O VAL A 44 -5.439 6.703 -0.755 1.00 20.44 O ATOM 719 CB VAL A 44 -4.269 9.845 -1.307 1.00 33.34 C ATOM 720 CG1 VAL A 44 -3.579 10.689 -2.367 1.00 55.21 C ATOM 721 CG2 VAL A 44 -5.781 9.980 -1.406 1.00 73.32 C ATOM 0 H VAL A 44 -5.036 7.552 -2.959 1.00 41.13 H new ATOM 0 HA VAL A 44 -2.780 8.284 -1.243 1.00 54.03 H new ATOM 0 HB VAL A 44 -3.958 10.210 -0.328 1.00 33.34 H new ATOM 0 HG11 VAL A 44 -3.887 11.729 -2.261 1.00 55.21 H new ATOM 0 HG12 VAL A 44 -2.498 10.616 -2.243 1.00 55.21 H new ATOM 0 HG13 VAL A 44 -3.856 10.327 -3.357 1.00 55.21 H new ATOM 0 HG21 VAL A 44 -6.059 11.030 -1.314 1.00 73.32 H new ATOM 0 HG22 VAL A 44 -6.118 9.598 -2.370 1.00 73.32 H new ATOM 0 HG23 VAL A 44 -6.251 9.409 -0.605 1.00 73.32 H new ATOM 731 N GLU A 45 -4.329 7.792 0.872 1.00 52.40 N ATOM 732 CA GLU A 45 -4.989 7.072 1.955 1.00 42.21 C ATOM 733 C GLU A 45 -5.704 8.039 2.895 1.00 63.32 C ATOM 734 O GLU A 45 -5.101 8.979 3.413 1.00 61.04 O ATOM 735 CB GLU A 45 -3.971 6.241 2.738 1.00 21.33 C ATOM 736 CG GLU A 45 -4.519 5.673 4.037 1.00 73.45 C ATOM 737 CD GLU A 45 -3.557 4.710 4.705 1.00 62.14 C ATOM 738 OE1 GLU A 45 -2.423 5.129 5.020 1.00 72.41 O ATOM 739 OE2 GLU A 45 -3.937 3.539 4.912 1.00 64.42 O ATOM 0 H GLU A 45 -3.647 8.485 1.180 1.00 52.40 H new ATOM 0 HA GLU A 45 -5.731 6.405 1.515 1.00 42.21 H new ATOM 0 HB2 GLU A 45 -3.625 5.420 2.110 1.00 21.33 H new ATOM 0 HB3 GLU A 45 -3.102 6.861 2.960 1.00 21.33 H new ATOM 0 HG2 GLU A 45 -4.742 6.491 4.722 1.00 73.45 H new ATOM 0 HG3 GLU A 45 -5.460 5.160 3.837 1.00 73.45 H new ATOM 746 N VAL A 46 -6.994 7.800 3.110 1.00 4.41 N ATOM 747 CA VAL A 46 -7.792 8.648 3.987 1.00 3.35 C ATOM 748 C VAL A 46 -8.790 7.822 4.791 1.00 53.45 C ATOM 749 O VAL A 46 -9.493 6.975 4.242 1.00 33.10 O ATOM 750 CB VAL A 46 -8.555 9.722 3.189 1.00 62.43 C ATOM 751 CG1 VAL A 46 -7.612 10.832 2.750 1.00 31.11 C ATOM 752 CG2 VAL A 46 -9.251 9.097 1.989 1.00 54.50 C ATOM 0 H VAL A 46 -7.508 7.026 2.689 1.00 4.41 H new ATOM 0 HA VAL A 46 -7.098 9.139 4.669 1.00 3.35 H new ATOM 0 HB VAL A 46 -9.316 10.160 3.836 1.00 62.43 H new ATOM 0 HG11 VAL A 46 -8.169 11.581 2.188 1.00 31.11 H new ATOM 0 HG12 VAL A 46 -7.163 11.297 3.628 1.00 31.11 H new ATOM 0 HG13 VAL A 46 -6.827 10.414 2.119 1.00 31.11 H new ATOM 0 HG21 VAL A 46 -9.786 9.869 1.436 1.00 54.50 H new ATOM 0 HG22 VAL A 46 -8.509 8.633 1.339 1.00 54.50 H new ATOM 0 HG23 VAL A 46 -9.958 8.341 2.331 1.00 54.50 H new ATOM 762 N ASN A 47 -8.847 8.076 6.094 1.00 51.31 N ATOM 763 CA ASN A 47 -9.760 7.356 6.974 1.00 72.22 C ATOM 764 C ASN A 47 -9.808 5.874 6.613 1.00 4.21 C ATOM 765 O ASN A 47 -10.834 5.368 6.160 1.00 33.43 O ATOM 766 CB ASN A 47 -11.164 7.958 6.890 1.00 72.05 C ATOM 767 CG ASN A 47 -11.501 8.447 5.494 1.00 22.00 C ATOM 768 OD1 ASN A 47 -11.270 9.609 5.159 1.00 62.21 O ATOM 769 ND2 ASN A 47 -12.050 7.560 4.673 1.00 61.43 N ATOM 0 H ASN A 47 -8.272 8.775 6.564 1.00 51.31 H new ATOM 0 HA ASN A 47 -9.391 7.452 7.995 1.00 72.22 H new ATOM 0 HB2 ASN A 47 -11.896 7.211 7.197 1.00 72.05 H new ATOM 0 HB3 ASN A 47 -11.243 8.788 7.592 1.00 72.05 H new ATOM 0 HD21 ASN A 47 -12.298 7.831 3.722 1.00 61.43 H new ATOM 0 HD22 ASN A 47 -12.223 6.607 4.994 1.00 61.43 H new ATOM 776 N ASP A 48 -8.690 5.185 6.817 1.00 14.34 N ATOM 777 CA ASP A 48 -8.604 3.761 6.516 1.00 52.14 C ATOM 778 C ASP A 48 -9.302 3.442 5.197 1.00 65.02 C ATOM 779 O ASP A 48 -9.924 2.390 5.051 1.00 22.22 O ATOM 780 CB ASP A 48 -9.225 2.940 7.647 1.00 61.12 C ATOM 781 CG ASP A 48 -8.451 1.667 7.930 1.00 0.44 C ATOM 782 OD1 ASP A 48 -7.206 1.733 8.001 1.00 44.24 O ATOM 783 OD2 ASP A 48 -9.091 0.606 8.083 1.00 4.11 O ATOM 0 H ASP A 48 -7.831 5.590 7.190 1.00 14.34 H new ATOM 0 HA ASP A 48 -7.550 3.497 6.423 1.00 52.14 H new ATOM 0 HB2 ASP A 48 -9.266 3.546 8.552 1.00 61.12 H new ATOM 0 HB3 ASP A 48 -10.253 2.687 7.386 1.00 61.12 H new ATOM 788 N ARG A 49 -9.194 4.358 4.240 1.00 62.43 N ATOM 789 CA ARG A 49 -9.816 4.175 2.934 1.00 62.31 C ATOM 790 C ARG A 49 -8.968 4.808 1.834 1.00 32.23 C ATOM 791 O ARG A 49 -9.197 5.952 1.443 1.00 20.11 O ATOM 792 CB ARG A 49 -11.220 4.783 2.924 1.00 24.33 C ATOM 793 CG ARG A 49 -12.332 3.747 2.903 1.00 22.03 C ATOM 794 CD ARG A 49 -12.473 3.109 1.530 1.00 23.33 C ATOM 795 NE ARG A 49 -13.803 3.314 0.965 1.00 54.41 N ATOM 796 CZ ARG A 49 -14.869 2.602 1.314 1.00 24.34 C ATOM 797 NH1 ARG A 49 -14.759 1.642 2.223 1.00 14.30 N ATOM 798 NH2 ARG A 49 -16.046 2.849 0.755 1.00 32.50 N ATOM 0 H ARG A 49 -8.682 5.234 4.344 1.00 62.43 H new ATOM 0 HA ARG A 49 -9.890 3.105 2.742 1.00 62.31 H new ATOM 0 HB2 ARG A 49 -11.340 5.414 3.804 1.00 24.33 H new ATOM 0 HB3 ARG A 49 -11.321 5.429 2.052 1.00 24.33 H new ATOM 0 HG2 ARG A 49 -12.126 2.975 3.645 1.00 22.03 H new ATOM 0 HG3 ARG A 49 -13.274 4.217 3.186 1.00 22.03 H new ATOM 0 HD2 ARG A 49 -11.725 3.528 0.857 1.00 23.33 H new ATOM 0 HD3 ARG A 49 -12.272 2.040 1.605 1.00 23.33 H new ATOM 0 HE ARG A 49 -13.921 4.045 0.263 1.00 54.41 H new ATOM 0 HH11 ARG A 49 -13.855 1.450 2.655 1.00 14.30 H new ATOM 0 HH12 ARG A 49 -15.578 1.096 2.490 1.00 14.30 H new ATOM 0 HH21 ARG A 49 -16.134 3.587 0.056 1.00 32.50 H new ATOM 0 HH22 ARG A 49 -16.863 2.301 1.024 1.00 32.50 H new ATOM 812 N GLN A 50 -7.989 4.056 1.342 1.00 75.44 N ATOM 813 CA GLN A 50 -7.107 4.544 0.288 1.00 14.25 C ATOM 814 C GLN A 50 -7.647 4.173 -1.089 1.00 45.00 C ATOM 815 O GLN A 50 -8.279 3.132 -1.259 1.00 72.31 O ATOM 816 CB GLN A 50 -5.699 3.975 0.468 1.00 31.35 C ATOM 817 CG GLN A 50 -5.585 2.505 0.097 1.00 51.11 C ATOM 818 CD GLN A 50 -4.985 2.296 -1.279 1.00 62.13 C ATOM 819 OE1 GLN A 50 -5.681 1.917 -2.222 1.00 1.31 O ATOM 820 NE2 GLN A 50 -3.686 2.542 -1.403 1.00 2.25 N ATOM 0 H GLN A 50 -7.786 3.107 1.656 1.00 75.44 H new ATOM 0 HA GLN A 50 -7.063 5.631 0.360 1.00 14.25 H new ATOM 0 HB2 GLN A 50 -5.003 4.550 -0.142 1.00 31.35 H new ATOM 0 HB3 GLN A 50 -5.394 4.104 1.507 1.00 31.35 H new ATOM 0 HG2 GLN A 50 -4.971 1.994 0.838 1.00 51.11 H new ATOM 0 HG3 GLN A 50 -6.574 2.048 0.131 1.00 51.11 H new ATOM 0 HE21 GLN A 50 -3.147 2.854 -0.596 1.00 2.25 H new ATOM 0 HE22 GLN A 50 -3.227 2.419 -2.306 1.00 2.25 H new ATOM 829 N GLY A 51 -7.392 5.033 -2.071 1.00 3.14 N ATOM 830 CA GLY A 51 -7.859 4.778 -3.421 1.00 31.25 C ATOM 831 C GLY A 51 -7.162 5.646 -4.449 1.00 72.03 C ATOM 832 O GLY A 51 -5.971 5.476 -4.711 1.00 52.40 O ATOM 0 H GLY A 51 -6.870 5.902 -1.955 1.00 3.14 H new ATOM 0 HA2 GLY A 51 -7.697 3.728 -3.666 1.00 31.25 H new ATOM 0 HA3 GLY A 51 -8.934 4.954 -3.470 1.00 31.25 H new ATOM 836 N PHE A 52 -7.906 6.578 -5.036 1.00 1.11 N ATOM 837 CA PHE A 52 -7.353 7.475 -6.044 1.00 62.43 C ATOM 838 C PHE A 52 -7.916 8.884 -5.886 1.00 43.14 C ATOM 839 O PHE A 52 -9.131 9.080 -5.861 1.00 43.42 O ATOM 840 CB PHE A 52 -7.656 6.947 -7.448 1.00 61.41 C ATOM 841 CG PHE A 52 -6.876 5.714 -7.806 1.00 73.30 C ATOM 842 CD1 PHE A 52 -7.522 4.584 -8.283 1.00 5.12 C ATOM 843 CD2 PHE A 52 -5.498 5.684 -7.665 1.00 52.22 C ATOM 844 CE1 PHE A 52 -6.807 3.448 -8.613 1.00 71.15 C ATOM 845 CE2 PHE A 52 -4.779 4.551 -7.995 1.00 5.24 C ATOM 846 CZ PHE A 52 -5.434 3.431 -8.468 1.00 41.31 C ATOM 0 H PHE A 52 -8.893 6.732 -4.831 1.00 1.11 H new ATOM 0 HA PHE A 52 -6.273 7.517 -5.904 1.00 62.43 H new ATOM 0 HB2 PHE A 52 -8.721 6.728 -7.523 1.00 61.41 H new ATOM 0 HB3 PHE A 52 -7.439 7.729 -8.176 1.00 61.41 H new ATOM 0 HD1 PHE A 52 -8.596 4.591 -8.398 1.00 5.12 H new ATOM 0 HD2 PHE A 52 -4.980 6.556 -7.293 1.00 52.22 H new ATOM 0 HE1 PHE A 52 -7.322 2.574 -8.984 1.00 71.15 H new ATOM 0 HE2 PHE A 52 -3.705 4.541 -7.883 1.00 5.24 H new ATOM 0 HZ PHE A 52 -4.874 2.544 -8.724 1.00 41.31 H new ATOM 856 N VAL A 53 -7.023 9.863 -5.780 1.00 23.04 N ATOM 857 CA VAL A 53 -7.429 11.255 -5.625 1.00 23.35 C ATOM 858 C VAL A 53 -7.112 12.062 -6.878 1.00 53.41 C ATOM 859 O VAL A 53 -6.043 11.935 -7.476 1.00 34.14 O ATOM 860 CB VAL A 53 -6.735 11.910 -4.416 1.00 2.41 C ATOM 861 CG1 VAL A 53 -5.607 12.821 -4.877 1.00 13.42 C ATOM 862 CG2 VAL A 53 -7.743 12.680 -3.576 1.00 32.42 C ATOM 0 H VAL A 53 -6.014 9.718 -5.799 1.00 23.04 H new ATOM 0 HA VAL A 53 -8.506 11.255 -5.460 1.00 23.35 H new ATOM 0 HB VAL A 53 -6.305 11.124 -3.796 1.00 2.41 H new ATOM 0 HG11 VAL A 53 -5.128 13.275 -4.009 1.00 13.42 H new ATOM 0 HG12 VAL A 53 -4.873 12.238 -5.433 1.00 13.42 H new ATOM 0 HG13 VAL A 53 -6.011 13.604 -5.519 1.00 13.42 H new ATOM 0 HG21 VAL A 53 -7.235 13.136 -2.726 1.00 32.42 H new ATOM 0 HG22 VAL A 53 -8.204 13.458 -4.184 1.00 32.42 H new ATOM 0 HG23 VAL A 53 -8.513 11.998 -3.215 1.00 32.42 H new ATOM 872 N PRO A 54 -8.063 12.915 -7.288 1.00 1.51 N ATOM 873 CA PRO A 54 -7.908 13.762 -8.474 1.00 53.53 C ATOM 874 C PRO A 54 -6.872 14.862 -8.271 1.00 23.04 C ATOM 875 O PRO A 54 -7.020 15.713 -7.395 1.00 12.53 O ATOM 876 CB PRO A 54 -9.301 14.369 -8.661 1.00 74.11 C ATOM 877 CG PRO A 54 -9.911 14.344 -7.302 1.00 4.12 C ATOM 878 CD PRO A 54 -9.361 13.119 -6.624 1.00 54.31 C ATOM 0 HA PRO A 54 -7.555 13.195 -9.335 1.00 53.53 H new ATOM 0 HB2 PRO A 54 -9.241 15.386 -9.049 1.00 74.11 H new ATOM 0 HB3 PRO A 54 -9.893 13.791 -9.371 1.00 74.11 H new ATOM 0 HG2 PRO A 54 -9.658 15.246 -6.744 1.00 4.12 H new ATOM 0 HG3 PRO A 54 -10.998 14.301 -7.363 1.00 4.12 H new ATOM 0 HD2 PRO A 54 -9.244 13.272 -5.551 1.00 54.31 H new ATOM 0 HD3 PRO A 54 -10.018 12.259 -6.753 1.00 54.31 H new ATOM 886 N ALA A 55 -5.822 14.838 -9.086 1.00 31.45 N ATOM 887 CA ALA A 55 -4.762 15.834 -8.996 1.00 11.11 C ATOM 888 C ALA A 55 -5.298 17.233 -9.282 1.00 61.22 C ATOM 889 O ALA A 55 -5.164 18.139 -8.461 1.00 4.31 O ATOM 890 CB ALA A 55 -3.634 15.492 -9.957 1.00 45.13 C ATOM 0 H ALA A 55 -5.683 14.139 -9.816 1.00 31.45 H new ATOM 0 HA ALA A 55 -4.373 15.824 -7.978 1.00 11.11 H new ATOM 0 HB1 ALA A 55 -2.849 16.244 -9.879 1.00 45.13 H new ATOM 0 HB2 ALA A 55 -3.225 14.514 -9.705 1.00 45.13 H new ATOM 0 HB3 ALA A 55 -4.018 15.473 -10.977 1.00 45.13 H new ATOM 896 N ALA A 56 -5.905 17.401 -10.453 1.00 23.24 N ATOM 897 CA ALA A 56 -6.462 18.689 -10.846 1.00 62.03 C ATOM 898 C ALA A 56 -7.306 19.287 -9.726 1.00 53.24 C ATOM 899 O ALA A 56 -7.346 20.505 -9.548 1.00 24.20 O ATOM 900 CB ALA A 56 -7.291 18.540 -12.113 1.00 42.54 C ATOM 0 H ALA A 56 -6.023 16.661 -11.145 1.00 23.24 H new ATOM 0 HA ALA A 56 -5.634 19.370 -11.044 1.00 62.03 H new ATOM 0 HB1 ALA A 56 -7.701 19.510 -12.396 1.00 42.54 H new ATOM 0 HB2 ALA A 56 -6.660 18.164 -12.919 1.00 42.54 H new ATOM 0 HB3 ALA A 56 -8.106 17.839 -11.934 1.00 42.54 H new ATOM 906 N TYR A 57 -7.981 18.424 -8.975 1.00 51.22 N ATOM 907 CA TYR A 57 -8.828 18.868 -7.874 1.00 42.03 C ATOM 908 C TYR A 57 -8.074 18.808 -6.549 1.00 54.01 C ATOM 909 O TYR A 57 -8.627 18.407 -5.525 1.00 20.32 O ATOM 910 CB TYR A 57 -10.090 18.008 -7.795 1.00 73.04 C ATOM 911 CG TYR A 57 -11.043 18.223 -8.950 1.00 3.22 C ATOM 912 CD1 TYR A 57 -11.627 19.464 -9.171 1.00 55.13 C ATOM 913 CD2 TYR A 57 -11.359 17.186 -9.818 1.00 63.14 C ATOM 914 CE1 TYR A 57 -12.499 19.665 -10.224 1.00 42.43 C ATOM 915 CE2 TYR A 57 -12.228 17.378 -10.875 1.00 3.42 C ATOM 916 CZ TYR A 57 -12.795 18.620 -11.073 1.00 73.35 C ATOM 917 OH TYR A 57 -13.663 18.815 -12.124 1.00 4.12 O ATOM 0 H TYR A 57 -7.958 17.413 -9.108 1.00 51.22 H new ATOM 0 HA TYR A 57 -9.113 19.903 -8.063 1.00 42.03 H new ATOM 0 HB2 TYR A 57 -9.802 16.957 -7.763 1.00 73.04 H new ATOM 0 HB3 TYR A 57 -10.609 18.225 -6.861 1.00 73.04 H new ATOM 0 HD1 TYR A 57 -11.396 20.285 -8.509 1.00 55.13 H new ATOM 0 HD2 TYR A 57 -10.918 16.212 -9.664 1.00 63.14 H new ATOM 0 HE1 TYR A 57 -12.946 20.635 -10.381 1.00 42.43 H new ATOM 0 HE2 TYR A 57 -12.462 16.561 -11.542 1.00 3.42 H new ATOM 0 HH TYR A 57 -13.763 17.979 -12.625 1.00 4.12 H new ATOM 927 N VAL A 58 -6.808 19.211 -6.577 1.00 61.01 N ATOM 928 CA VAL A 58 -5.977 19.206 -5.379 1.00 32.51 C ATOM 929 C VAL A 58 -4.953 20.334 -5.415 1.00 51.21 C ATOM 930 O VAL A 58 -4.783 21.001 -6.436 1.00 64.31 O ATOM 931 CB VAL A 58 -5.240 17.863 -5.213 1.00 51.31 C ATOM 932 CG1 VAL A 58 -3.818 17.966 -5.742 1.00 4.41 C ATOM 933 CG2 VAL A 58 -5.246 17.429 -3.755 1.00 44.51 C ATOM 0 H VAL A 58 -6.335 19.545 -7.417 1.00 61.01 H new ATOM 0 HA VAL A 58 -6.645 19.353 -4.530 1.00 32.51 H new ATOM 0 HB VAL A 58 -5.765 17.106 -5.795 1.00 51.31 H new ATOM 0 HG11 VAL A 58 -3.313 17.008 -5.616 1.00 4.41 H new ATOM 0 HG12 VAL A 58 -3.841 18.228 -6.800 1.00 4.41 H new ATOM 0 HG13 VAL A 58 -3.279 18.736 -5.189 1.00 4.41 H new ATOM 0 HG21 VAL A 58 -4.721 16.479 -3.656 1.00 44.51 H new ATOM 0 HG22 VAL A 58 -4.746 18.184 -3.148 1.00 44.51 H new ATOM 0 HG23 VAL A 58 -6.275 17.313 -3.414 1.00 44.51 H new ATOM 943 N LYS A 59 -4.272 20.544 -4.294 1.00 31.14 N ATOM 944 CA LYS A 59 -3.262 21.591 -4.196 1.00 31.05 C ATOM 945 C LYS A 59 -2.252 21.271 -3.099 1.00 4.24 C ATOM 946 O LYS A 59 -2.594 21.234 -1.916 1.00 44.24 O ATOM 947 CB LYS A 59 -3.924 22.942 -3.916 1.00 11.13 C ATOM 948 CG LYS A 59 -3.670 23.979 -4.996 1.00 10.21 C ATOM 949 CD LYS A 59 -4.653 25.134 -4.902 1.00 41.22 C ATOM 950 CE LYS A 59 -4.662 25.963 -6.178 1.00 12.04 C ATOM 951 NZ LYS A 59 -5.876 26.820 -6.273 1.00 52.12 N ATOM 0 H LYS A 59 -4.401 20.002 -3.439 1.00 31.14 H new ATOM 0 HA LYS A 59 -2.734 21.642 -5.148 1.00 31.05 H new ATOM 0 HB2 LYS A 59 -4.999 22.795 -3.810 1.00 11.13 H new ATOM 0 HB3 LYS A 59 -3.559 23.325 -2.963 1.00 11.13 H new ATOM 0 HG2 LYS A 59 -2.652 24.358 -4.906 1.00 10.21 H new ATOM 0 HG3 LYS A 59 -3.750 23.511 -5.977 1.00 10.21 H new ATOM 0 HD2 LYS A 59 -5.654 24.747 -4.711 1.00 41.22 H new ATOM 0 HD3 LYS A 59 -4.390 25.769 -4.056 1.00 41.22 H new ATOM 0 HE2 LYS A 59 -3.771 26.590 -6.210 1.00 12.04 H new ATOM 0 HE3 LYS A 59 -4.617 25.300 -7.042 1.00 12.04 H new ATOM 0 HZ1 LYS A 59 -5.870 27.331 -7.179 1.00 52.12 H new ATOM 0 HZ2 LYS A 59 -6.727 26.224 -6.217 1.00 52.12 H new ATOM 0 HZ3 LYS A 59 -5.880 27.504 -5.490 1.00 52.12 H new ATOM 965 N LYS A 60 -1.005 21.042 -3.497 1.00 71.04 N ATOM 966 CA LYS A 60 0.057 20.728 -2.549 1.00 12.13 C ATOM 967 C LYS A 60 0.318 21.906 -1.615 1.00 35.42 C ATOM 968 O LYS A 60 1.125 22.785 -1.918 1.00 61.21 O ATOM 969 CB LYS A 60 1.342 20.360 -3.294 1.00 31.04 C ATOM 970 CG LYS A 60 2.225 19.383 -2.537 1.00 1.13 C ATOM 971 CD LYS A 60 2.700 19.968 -1.217 1.00 35.41 C ATOM 972 CE LYS A 60 4.123 19.538 -0.897 1.00 30.24 C ATOM 973 NZ LYS A 60 4.195 18.754 0.368 1.00 75.04 N ATOM 0 H LYS A 60 -0.705 21.068 -4.472 1.00 71.04 H new ATOM 0 HA LYS A 60 -0.265 19.876 -1.950 1.00 12.13 H new ATOM 0 HB2 LYS A 60 1.081 19.928 -4.260 1.00 31.04 H new ATOM 0 HB3 LYS A 60 1.909 21.269 -3.494 1.00 31.04 H new ATOM 0 HG2 LYS A 60 1.673 18.462 -2.350 1.00 1.13 H new ATOM 0 HG3 LYS A 60 3.087 19.119 -3.150 1.00 1.13 H new ATOM 0 HD2 LYS A 60 2.649 21.056 -1.260 1.00 35.41 H new ATOM 0 HD3 LYS A 60 2.033 19.649 -0.416 1.00 35.41 H new ATOM 0 HE2 LYS A 60 4.515 18.938 -1.719 1.00 30.24 H new ATOM 0 HE3 LYS A 60 4.759 20.419 -0.815 1.00 30.24 H new ATOM 0 HZ1 LYS A 60 5.181 18.480 0.551 1.00 75.04 H new ATOM 0 HZ2 LYS A 60 3.845 19.335 1.157 1.00 75.04 H new ATOM 0 HZ3 LYS A 60 3.609 17.900 0.281 1.00 75.04 H new ATOM 987 N LEU A 61 -0.369 21.916 -0.478 1.00 14.32 N ATOM 988 CA LEU A 61 -0.211 22.985 0.502 1.00 42.51 C ATOM 989 C LEU A 61 0.241 22.428 1.848 1.00 51.11 C ATOM 990 O LEU A 61 -0.418 22.631 2.868 1.00 72.22 O ATOM 991 CB LEU A 61 -1.525 23.750 0.669 1.00 51.12 C ATOM 992 CG LEU A 61 -2.221 24.180 -0.623 1.00 64.44 C ATOM 993 CD1 LEU A 61 -3.711 24.374 -0.389 1.00 25.14 C ATOM 994 CD2 LEU A 61 -1.594 25.455 -1.168 1.00 62.20 C ATOM 0 H LEU A 61 -1.041 21.196 -0.212 1.00 14.32 H new ATOM 0 HA LEU A 61 0.556 23.668 0.136 1.00 42.51 H new ATOM 0 HB2 LEU A 61 -2.214 23.128 1.240 1.00 51.12 H new ATOM 0 HB3 LEU A 61 -1.330 24.640 1.267 1.00 51.12 H new ATOM 0 HG LEU A 61 -2.091 23.390 -1.363 1.00 64.44 H new ATOM 0 HD11 LEU A 61 -4.189 24.680 -1.320 1.00 25.14 H new ATOM 0 HD12 LEU A 61 -4.150 23.437 -0.046 1.00 25.14 H new ATOM 0 HD13 LEU A 61 -3.863 25.144 0.367 1.00 25.14 H new ATOM 0 HD21 LEU A 61 -2.102 25.746 -2.087 1.00 62.20 H new ATOM 0 HD22 LEU A 61 -1.692 26.252 -0.431 1.00 62.20 H new ATOM 0 HD23 LEU A 61 -0.538 25.281 -1.376 1.00 62.20 H new