USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 489 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -25:sc= 0.948 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 17 GLN : amide:sc= -5.91! C(o=-5.9!,f=-6.6!) USER MOD Single : A 18 ASN : amide:sc= 0.954 K(o=0.95,f=-0.065) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.966 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0435 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc=-0.00129 X(o=-0.0013,f=-0.0021) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0.117 X(o=0.12,f=0) USER MOD Single : A 49 HIS : no HE2:sc= 0.209 K(o=0.21,f=-2.5!) USER MOD Single : A 56 LYS NZ :NH3+ 177:sc= 0.924 (180deg=0.906) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -11.937 0.058 0.354 1.00 13.15 N ATOM 58 CA ILE A 5 -10.687 0.790 0.633 1.00 12.41 C ATOM 59 C ILE A 5 -9.478 -0.156 0.591 1.00 71.24 C ATOM 60 O ILE A 5 -8.461 0.138 -0.041 1.00 45.43 O ATOM 61 CB ILE A 5 -10.696 1.510 2.019 1.00 35.43 C ATOM 62 CG1 ILE A 5 -11.865 2.510 2.135 1.00 1.43 C ATOM 63 CG2 ILE A 5 -9.361 2.224 2.264 1.00 4.41 C ATOM 64 CD1 ILE A 5 -13.191 1.874 2.495 1.00 32.02 C ATOM 0 HA ILE A 5 -10.610 1.547 -0.147 1.00 12.41 H new ATOM 0 HB ILE A 5 -10.835 0.745 2.783 1.00 35.43 H new ATOM 0 HG12 ILE A 5 -11.616 3.257 2.889 1.00 1.43 H new ATOM 0 HG13 ILE A 5 -11.973 3.037 1.187 1.00 1.43 H new ATOM 0 HG21 ILE A 5 -9.386 2.720 3.234 1.00 4.41 H new ATOM 0 HG22 ILE A 5 -8.551 1.495 2.250 1.00 4.41 H new ATOM 0 HG23 ILE A 5 -9.196 2.965 1.482 1.00 4.41 H new ATOM 0 HD11 ILE A 5 -13.959 2.645 2.557 1.00 32.02 H new ATOM 0 HD12 ILE A 5 -13.466 1.148 1.730 1.00 32.02 H new ATOM 0 HD13 ILE A 5 -13.104 1.371 3.458 1.00 32.02 H new ATOM 76 N VAL A 6 -9.601 -1.296 1.271 1.00 61.31 N ATOM 77 CA VAL A 6 -8.533 -2.299 1.300 1.00 61.43 C ATOM 78 C VAL A 6 -8.282 -2.885 -0.104 1.00 12.23 C ATOM 79 O VAL A 6 -7.136 -2.979 -0.549 1.00 34.12 O ATOM 80 CB VAL A 6 -8.861 -3.445 2.293 1.00 62.55 C ATOM 81 CG1 VAL A 6 -7.709 -4.446 2.383 1.00 74.31 C ATOM 82 CG2 VAL A 6 -9.205 -2.881 3.671 1.00 62.40 C ATOM 0 H VAL A 6 -10.429 -1.549 1.810 1.00 61.31 H new ATOM 0 HA VAL A 6 -7.628 -1.794 1.638 1.00 61.43 H new ATOM 0 HB VAL A 6 -9.733 -3.979 1.915 1.00 62.55 H new ATOM 0 HG11 VAL A 6 -7.969 -5.237 3.086 1.00 74.31 H new ATOM 0 HG12 VAL A 6 -7.526 -4.880 1.400 1.00 74.31 H new ATOM 0 HG13 VAL A 6 -6.809 -3.935 2.727 1.00 74.31 H new ATOM 0 HG21 VAL A 6 -9.432 -3.700 4.353 1.00 62.40 H new ATOM 0 HG22 VAL A 6 -8.357 -2.314 4.054 1.00 62.40 H new ATOM 0 HG23 VAL A 6 -10.072 -2.226 3.590 1.00 62.40 H new ATOM 92 N THR A 7 -9.363 -3.262 -0.799 1.00 72.33 N ATOM 93 CA THR A 7 -9.278 -3.760 -2.187 1.00 13.54 C ATOM 94 C THR A 7 -8.495 -2.787 -3.084 1.00 12.44 C ATOM 95 O THR A 7 -7.621 -3.192 -3.855 1.00 45.32 O ATOM 96 CB THR A 7 -10.686 -3.970 -2.808 1.00 71.11 C ATOM 97 OG1 THR A 7 -11.456 -4.895 -2.022 1.00 34.12 O ATOM 98 CG2 THR A 7 -10.590 -4.484 -4.243 1.00 10.13 C ATOM 0 H THR A 7 -10.312 -3.233 -0.425 1.00 72.33 H new ATOM 0 HA THR A 7 -8.757 -4.716 -2.137 1.00 13.54 H new ATOM 0 HB THR A 7 -11.184 -3.000 -2.816 1.00 71.11 H new ATOM 0 HG1 THR A 7 -12.340 -5.013 -2.428 1.00 34.12 H new ATOM 0 HG21 THR A 7 -11.593 -4.620 -4.648 1.00 10.13 H new ATOM 0 HG22 THR A 7 -10.047 -3.762 -4.853 1.00 10.13 H new ATOM 0 HG23 THR A 7 -10.062 -5.437 -4.253 1.00 10.13 H new ATOM 106 N LYS A 8 -8.817 -1.500 -2.968 1.00 15.23 N ATOM 107 CA LYS A 8 -8.127 -0.450 -3.723 1.00 60.34 C ATOM 108 C LYS A 8 -6.610 -0.496 -3.484 1.00 73.03 C ATOM 109 O LYS A 8 -5.828 -0.606 -4.425 1.00 3.12 O ATOM 110 CB LYS A 8 -8.686 0.930 -3.337 1.00 44.42 C ATOM 111 CG LYS A 8 -7.962 2.109 -3.985 1.00 22.21 C ATOM 112 CD LYS A 8 -7.972 2.030 -5.511 1.00 25.21 C ATOM 113 CE LYS A 8 -9.385 2.071 -6.081 1.00 34.13 C ATOM 114 NZ LYS A 8 -9.383 1.917 -7.558 1.00 31.41 N ATOM 0 H LYS A 8 -9.556 -1.156 -2.355 1.00 15.23 H new ATOM 0 HA LYS A 8 -8.303 -0.624 -4.784 1.00 60.34 H new ATOM 0 HB2 LYS A 8 -9.740 0.971 -3.612 1.00 44.42 H new ATOM 0 HB3 LYS A 8 -8.635 1.039 -2.254 1.00 44.42 H new ATOM 0 HG2 LYS A 8 -8.433 3.040 -3.669 1.00 22.21 H new ATOM 0 HG3 LYS A 8 -6.931 2.138 -3.632 1.00 22.21 H new ATOM 0 HD2 LYS A 8 -7.393 2.858 -5.920 1.00 25.21 H new ATOM 0 HD3 LYS A 8 -7.481 1.110 -5.829 1.00 25.21 H new ATOM 0 HE2 LYS A 8 -9.982 1.277 -5.633 1.00 34.13 H new ATOM 0 HE3 LYS A 8 -9.859 3.016 -5.814 1.00 34.13 H new ATOM 0 HZ1 LYS A 8 -10.360 1.950 -7.912 1.00 31.41 H new ATOM 0 HZ2 LYS A 8 -8.834 2.689 -7.987 1.00 31.41 H new ATOM 0 HZ3 LYS A 8 -8.953 1.004 -7.811 1.00 31.41 H new ATOM 128 N ILE A 9 -6.207 -0.435 -2.220 1.00 53.40 N ATOM 129 CA ILE A 9 -4.786 -0.449 -1.862 1.00 34.23 C ATOM 130 C ILE A 9 -4.083 -1.738 -2.334 1.00 34.33 C ATOM 131 O ILE A 9 -3.000 -1.682 -2.915 1.00 73.23 O ATOM 132 CB ILE A 9 -4.601 -0.273 -0.336 1.00 43.33 C ATOM 133 CG1 ILE A 9 -5.195 1.074 0.115 1.00 72.14 C ATOM 134 CG2 ILE A 9 -3.124 -0.373 0.045 1.00 52.10 C ATOM 135 CD1 ILE A 9 -5.062 1.344 1.600 1.00 11.32 C ATOM 0 H ILE A 9 -6.841 -0.375 -1.423 1.00 53.40 H new ATOM 0 HA ILE A 9 -4.321 0.392 -2.376 1.00 34.23 H new ATOM 0 HB ILE A 9 -5.132 -1.075 0.176 1.00 43.33 H new ATOM 0 HG12 ILE A 9 -4.704 1.877 -0.435 1.00 72.14 H new ATOM 0 HG13 ILE A 9 -6.251 1.102 -0.155 1.00 72.14 H new ATOM 0 HG21 ILE A 9 -3.017 -0.246 1.122 1.00 52.10 H new ATOM 0 HG22 ILE A 9 -2.739 -1.350 -0.246 1.00 52.10 H new ATOM 0 HG23 ILE A 9 -2.562 0.406 -0.470 1.00 52.10 H new ATOM 0 HD11 ILE A 9 -5.505 2.312 1.835 1.00 11.32 H new ATOM 0 HD12 ILE A 9 -5.578 0.564 2.159 1.00 11.32 H new ATOM 0 HD13 ILE A 9 -4.007 1.351 1.875 1.00 11.32 H new ATOM 147 N ILE A 10 -4.709 -2.893 -2.095 1.00 35.44 N ATOM 148 CA ILE A 10 -4.136 -4.184 -2.508 1.00 53.42 C ATOM 149 C ILE A 10 -3.894 -4.245 -4.028 1.00 61.00 C ATOM 150 O ILE A 10 -2.797 -4.587 -4.474 1.00 43.12 O ATOM 151 CB ILE A 10 -5.043 -5.370 -2.092 1.00 34.13 C ATOM 152 CG1 ILE A 10 -5.173 -5.438 -0.561 1.00 74.43 C ATOM 153 CG2 ILE A 10 -4.505 -6.691 -2.649 1.00 53.32 C ATOM 154 CD1 ILE A 10 -6.055 -6.570 -0.067 1.00 22.34 C ATOM 0 H ILE A 10 -5.609 -2.965 -1.620 1.00 35.44 H new ATOM 0 HA ILE A 10 -3.178 -4.269 -1.995 1.00 53.42 H new ATOM 0 HB ILE A 10 -6.034 -5.205 -2.515 1.00 34.13 H new ATOM 0 HG12 ILE A 10 -4.179 -5.549 -0.127 1.00 74.43 H new ATOM 0 HG13 ILE A 10 -5.576 -4.492 -0.198 1.00 74.43 H new ATOM 0 HG21 ILE A 10 -5.159 -7.508 -2.343 1.00 53.32 H new ATOM 0 HG22 ILE A 10 -4.472 -6.640 -3.737 1.00 53.32 H new ATOM 0 HG23 ILE A 10 -3.501 -6.866 -2.263 1.00 53.32 H new ATOM 0 HD11 ILE A 10 -6.096 -6.551 1.022 1.00 22.34 H new ATOM 0 HD12 ILE A 10 -7.061 -6.450 -0.470 1.00 22.34 H new ATOM 0 HD13 ILE A 10 -5.643 -7.523 -0.398 1.00 22.34 H new ATOM 166 N SER A 11 -4.919 -3.910 -4.815 1.00 3.32 N ATOM 167 CA SER A 11 -4.807 -3.917 -6.286 1.00 2.10 C ATOM 168 C SER A 11 -3.650 -3.030 -6.774 1.00 32.53 C ATOM 169 O SER A 11 -2.883 -3.422 -7.654 1.00 4.45 O ATOM 170 CB SER A 11 -6.123 -3.455 -6.930 1.00 40.42 C ATOM 171 OG SER A 11 -6.471 -2.145 -6.512 1.00 34.31 O ATOM 0 H SER A 11 -5.836 -3.630 -4.465 1.00 3.32 H new ATOM 0 HA SER A 11 -4.598 -4.943 -6.589 1.00 2.10 H new ATOM 0 HB2 SER A 11 -6.027 -3.479 -8.015 1.00 40.42 H new ATOM 0 HB3 SER A 11 -6.922 -4.147 -6.666 1.00 40.42 H new ATOM 0 HG SER A 11 -6.067 -1.962 -5.638 1.00 34.31 H new ATOM 177 N ILE A 12 -3.522 -1.838 -6.189 1.00 30.34 N ATOM 178 CA ILE A 12 -2.432 -0.914 -6.531 1.00 2.44 C ATOM 179 C ILE A 12 -1.052 -1.524 -6.217 1.00 43.33 C ATOM 180 O ILE A 12 -0.189 -1.623 -7.092 1.00 32.34 O ATOM 181 CB ILE A 12 -2.580 0.426 -5.769 1.00 40.24 C ATOM 182 CG1 ILE A 12 -3.920 1.094 -6.117 1.00 20.31 C ATOM 183 CG2 ILE A 12 -1.409 1.365 -6.076 1.00 13.32 C ATOM 184 CD1 ILE A 12 -4.256 2.279 -5.237 1.00 23.21 C ATOM 0 H ILE A 12 -4.159 -1.487 -5.474 1.00 30.34 H new ATOM 0 HA ILE A 12 -2.499 -0.730 -7.603 1.00 2.44 H new ATOM 0 HB ILE A 12 -2.566 0.214 -4.700 1.00 40.24 H new ATOM 0 HG12 ILE A 12 -3.894 1.421 -7.157 1.00 20.31 H new ATOM 0 HG13 ILE A 12 -4.717 0.354 -6.035 1.00 20.31 H new ATOM 0 HG21 ILE A 12 -1.538 2.298 -5.528 1.00 13.32 H new ATOM 0 HG22 ILE A 12 -0.475 0.892 -5.773 1.00 13.32 H new ATOM 0 HG23 ILE A 12 -1.380 1.573 -7.146 1.00 13.32 H new ATOM 0 HD11 ILE A 12 -5.215 2.698 -5.542 1.00 23.21 H new ATOM 0 HD12 ILE A 12 -4.315 1.955 -4.198 1.00 23.21 H new ATOM 0 HD13 ILE A 12 -3.480 3.038 -5.337 1.00 23.21 H new ATOM 196 N VAL A 13 -0.858 -1.934 -4.960 1.00 71.33 N ATOM 197 CA VAL A 13 0.406 -2.543 -4.522 1.00 54.31 C ATOM 198 C VAL A 13 0.780 -3.753 -5.392 1.00 63.33 C ATOM 199 O VAL A 13 1.942 -3.930 -5.772 1.00 54.42 O ATOM 200 CB VAL A 13 0.329 -2.984 -3.035 1.00 72.42 C ATOM 201 CG1 VAL A 13 1.635 -3.638 -2.581 1.00 32.40 C ATOM 202 CG2 VAL A 13 -0.015 -1.798 -2.134 1.00 3.35 C ATOM 0 H VAL A 13 -1.561 -1.856 -4.225 1.00 71.33 H new ATOM 0 HA VAL A 13 1.178 -1.781 -4.630 1.00 54.31 H new ATOM 0 HB VAL A 13 -0.466 -3.725 -2.951 1.00 72.42 H new ATOM 0 HG11 VAL A 13 1.549 -3.935 -1.536 1.00 32.40 H new ATOM 0 HG12 VAL A 13 1.834 -4.518 -3.193 1.00 32.40 H new ATOM 0 HG13 VAL A 13 2.455 -2.928 -2.690 1.00 32.40 H new ATOM 0 HG21 VAL A 13 -0.064 -2.131 -1.097 1.00 3.35 H new ATOM 0 HG22 VAL A 13 0.753 -1.031 -2.233 1.00 3.35 H new ATOM 0 HG23 VAL A 13 -0.980 -1.385 -2.428 1.00 3.35 H new ATOM 212 N GLN A 14 -0.217 -4.574 -5.714 1.00 73.32 N ATOM 213 CA GLN A 14 -0.017 -5.755 -6.556 1.00 52.13 C ATOM 214 C GLN A 14 0.391 -5.356 -7.985 1.00 20.31 C ATOM 215 O GLN A 14 1.409 -5.822 -8.507 1.00 2.23 O ATOM 216 CB GLN A 14 -1.304 -6.595 -6.593 1.00 21.10 C ATOM 217 CG GLN A 14 -1.149 -7.941 -7.294 1.00 41.02 C ATOM 218 CD GLN A 14 -2.463 -8.696 -7.419 1.00 65.45 C ATOM 219 OE1 GLN A 14 -3.529 -8.101 -7.543 1.00 43.55 O ATOM 220 NE2 GLN A 14 -2.403 -10.012 -7.371 1.00 52.01 N ATOM 0 H GLN A 14 -1.179 -4.443 -5.403 1.00 73.32 H new ATOM 0 HA GLN A 14 0.791 -6.347 -6.126 1.00 52.13 H new ATOM 0 HB2 GLN A 14 -1.643 -6.766 -5.571 1.00 21.10 H new ATOM 0 HB3 GLN A 14 -2.084 -6.023 -7.096 1.00 21.10 H new ATOM 0 HG2 GLN A 14 -0.731 -7.782 -8.288 1.00 41.02 H new ATOM 0 HG3 GLN A 14 -0.435 -8.553 -6.742 1.00 41.02 H new ATOM 0 HE21 GLN A 14 -1.502 -10.478 -7.267 1.00 52.01 H new ATOM 0 HE22 GLN A 14 -3.258 -10.564 -7.438 1.00 52.01 H new ATOM 229 N GLU A 15 -0.406 -4.485 -8.607 1.00 44.33 N ATOM 230 CA GLU A 15 -0.136 -3.996 -9.968 1.00 14.44 C ATOM 231 C GLU A 15 1.300 -3.459 -10.095 1.00 15.01 C ATOM 232 O GLU A 15 2.041 -3.830 -11.010 1.00 42.00 O ATOM 233 CB GLU A 15 -1.137 -2.887 -10.327 1.00 65.30 C ATOM 234 CG GLU A 15 -0.960 -2.312 -11.727 1.00 62.10 C ATOM 235 CD GLU A 15 -1.871 -1.118 -11.982 1.00 74.55 C ATOM 236 OE1 GLU A 15 -3.081 -1.326 -12.202 1.00 42.41 O ATOM 237 OE2 GLU A 15 -1.376 0.031 -11.964 1.00 13.35 O ATOM 0 H GLU A 15 -1.252 -4.099 -8.188 1.00 44.33 H new ATOM 0 HA GLU A 15 -0.248 -4.833 -10.658 1.00 14.44 H new ATOM 0 HB2 GLU A 15 -2.148 -3.283 -10.235 1.00 65.30 H new ATOM 0 HB3 GLU A 15 -1.043 -2.080 -9.601 1.00 65.30 H new ATOM 0 HG2 GLU A 15 0.078 -2.010 -11.864 1.00 62.10 H new ATOM 0 HG3 GLU A 15 -1.166 -3.088 -12.465 1.00 62.10 H new ATOM 244 N ARG A 16 1.680 -2.600 -9.155 1.00 12.34 N ATOM 245 CA ARG A 16 3.026 -2.021 -9.122 1.00 63.44 C ATOM 246 C ARG A 16 4.118 -3.104 -9.135 1.00 71.41 C ATOM 247 O ARG A 16 5.021 -3.067 -9.963 1.00 34.24 O ATOM 248 CB ARG A 16 3.181 -1.131 -7.882 1.00 15.31 C ATOM 249 CG ARG A 16 2.391 0.173 -7.949 1.00 5.22 C ATOM 250 CD ARG A 16 2.952 1.118 -9.009 1.00 74.24 C ATOM 251 NE ARG A 16 4.383 1.355 -8.813 1.00 45.44 N ATOM 252 CZ ARG A 16 4.937 2.529 -8.716 1.00 2.44 C ATOM 253 NH1 ARG A 16 4.237 3.607 -8.864 1.00 31.24 N ATOM 254 NH2 ARG A 16 6.207 2.613 -8.492 1.00 3.41 N ATOM 0 H ARG A 16 1.072 -2.285 -8.399 1.00 12.34 H new ATOM 0 HA ARG A 16 3.150 -1.420 -10.023 1.00 63.44 H new ATOM 0 HB2 ARG A 16 2.862 -1.692 -7.003 1.00 15.31 H new ATOM 0 HB3 ARG A 16 4.237 -0.897 -7.745 1.00 15.31 H new ATOM 0 HG2 ARG A 16 1.347 -0.045 -8.172 1.00 5.22 H new ATOM 0 HG3 ARG A 16 2.414 0.663 -6.976 1.00 5.22 H new ATOM 0 HD2 ARG A 16 2.784 0.696 -10.000 1.00 74.24 H new ATOM 0 HD3 ARG A 16 2.417 2.067 -8.972 1.00 74.24 H new ATOM 0 HE ARG A 16 4.992 0.539 -8.748 1.00 45.44 H new ATOM 0 HH11 ARG A 16 3.238 3.544 -9.059 1.00 31.24 H new ATOM 0 HH12 ARG A 16 4.684 4.520 -8.785 1.00 31.24 H new ATOM 0 HH21 ARG A 16 6.765 1.765 -8.393 1.00 3.41 H new ATOM 0 HH22 ARG A 16 6.652 3.528 -8.414 1.00 3.41 H new ATOM 268 N GLN A 17 4.012 -4.084 -8.237 1.00 25.43 N ATOM 269 CA GLN A 17 5.023 -5.147 -8.132 1.00 4.45 C ATOM 270 C GLN A 17 5.055 -6.050 -9.382 1.00 74.40 C ATOM 271 O GLN A 17 6.009 -6.799 -9.592 1.00 11.11 O ATOM 272 CB GLN A 17 4.791 -5.983 -6.868 1.00 20.55 C ATOM 273 CG GLN A 17 4.931 -5.175 -5.578 1.00 13.43 C ATOM 274 CD GLN A 17 4.732 -6.012 -4.323 1.00 31.43 C ATOM 275 OE1 GLN A 17 5.064 -7.190 -4.283 1.00 51.34 O ATOM 276 NE2 GLN A 17 4.187 -5.408 -3.284 1.00 23.35 N ATOM 0 H GLN A 17 3.242 -4.167 -7.573 1.00 25.43 H new ATOM 0 HA GLN A 17 5.996 -4.661 -8.064 1.00 4.45 H new ATOM 0 HB2 GLN A 17 3.794 -6.422 -6.908 1.00 20.55 H new ATOM 0 HB3 GLN A 17 5.502 -6.809 -6.851 1.00 20.55 H new ATOM 0 HG2 GLN A 17 5.920 -4.717 -5.549 1.00 13.43 H new ATOM 0 HG3 GLN A 17 4.204 -4.363 -5.585 1.00 13.43 H new ATOM 0 HE21 GLN A 17 3.921 -4.425 -3.347 1.00 23.35 H new ATOM 0 HE22 GLN A 17 4.032 -5.924 -2.418 1.00 23.35 H new ATOM 285 N ASN A 18 4.006 -5.995 -10.201 1.00 4.13 N ATOM 286 CA ASN A 18 4.030 -6.659 -11.511 1.00 20.32 C ATOM 287 C ASN A 18 4.818 -5.821 -12.534 1.00 1.44 C ATOM 288 O ASN A 18 5.417 -6.361 -13.464 1.00 4.34 O ATOM 289 CB ASN A 18 2.610 -6.935 -12.029 1.00 53.13 C ATOM 290 CG ASN A 18 1.957 -8.119 -11.341 1.00 50.15 C ATOM 291 OD1 ASN A 18 2.128 -9.265 -11.750 1.00 23.24 O ATOM 292 ND2 ASN A 18 1.198 -7.859 -10.296 1.00 0.11 N ATOM 0 H ASN A 18 3.137 -5.505 -9.988 1.00 4.13 H new ATOM 0 HA ASN A 18 4.533 -7.617 -11.382 1.00 20.32 H new ATOM 0 HB2 ASN A 18 1.994 -6.048 -11.880 1.00 53.13 H new ATOM 0 HB3 ASN A 18 2.648 -7.119 -13.103 1.00 53.13 H new ATOM 0 HD21 ASN A 18 0.732 -8.620 -9.802 1.00 0.11 H new ATOM 0 HD22 ASN A 18 1.076 -6.897 -9.981 1.00 0.11 H new ATOM 299 N MET A 19 4.810 -4.500 -12.353 1.00 10.42 N ATOM 300 CA MET A 19 5.589 -3.595 -13.210 1.00 42.31 C ATOM 301 C MET A 19 6.990 -3.333 -12.629 1.00 54.24 C ATOM 302 O MET A 19 7.990 -3.859 -13.127 1.00 43.14 O ATOM 303 CB MET A 19 4.835 -2.276 -13.408 1.00 71.34 C ATOM 304 CG MET A 19 3.537 -2.439 -14.183 1.00 71.15 C ATOM 305 SD MET A 19 3.798 -3.171 -15.812 1.00 1.25 S ATOM 306 CE MET A 19 2.139 -3.103 -16.485 1.00 4.33 C ATOM 0 H MET A 19 4.275 -4.030 -11.623 1.00 10.42 H new ATOM 0 HA MET A 19 5.719 -4.079 -14.178 1.00 42.31 H new ATOM 0 HB2 MET A 19 4.616 -1.840 -12.433 1.00 71.34 H new ATOM 0 HB3 MET A 19 5.479 -1.572 -13.935 1.00 71.34 H new ATOM 0 HG2 MET A 19 2.852 -3.065 -13.612 1.00 71.15 H new ATOM 0 HG3 MET A 19 3.060 -1.466 -14.297 1.00 71.15 H new ATOM 0 HE1 MET A 19 2.137 -3.521 -17.492 1.00 4.33 H new ATOM 0 HE2 MET A 19 1.465 -3.680 -15.851 1.00 4.33 H new ATOM 0 HE3 MET A 19 1.804 -2.067 -16.522 1.00 4.33 H new ATOM 316 N ASP A 20 7.062 -2.525 -11.573 1.00 74.13 N ATOM 317 CA ASP A 20 8.332 -2.244 -10.902 1.00 64.15 C ATOM 318 C ASP A 20 8.634 -3.297 -9.821 1.00 24.14 C ATOM 319 O ASP A 20 8.445 -3.075 -8.627 1.00 43.34 O ATOM 320 CB ASP A 20 8.359 -0.814 -10.332 1.00 42.43 C ATOM 321 CG ASP A 20 7.036 -0.367 -9.720 1.00 44.34 C ATOM 322 OD1 ASP A 20 6.046 -0.234 -10.466 1.00 34.23 O ATOM 323 OD2 ASP A 20 6.987 -0.106 -8.501 1.00 43.14 O ATOM 0 H ASP A 20 6.256 -2.053 -11.163 1.00 74.13 H new ATOM 0 HA ASP A 20 9.125 -2.308 -11.647 1.00 64.15 H new ATOM 0 HB2 ASP A 20 9.139 -0.751 -9.573 1.00 42.43 H new ATOM 0 HB3 ASP A 20 8.632 -0.121 -11.128 1.00 42.43 H new ATOM 328 N ASP A 21 9.093 -4.458 -10.277 1.00 13.52 N ATOM 329 CA ASP A 21 9.424 -5.584 -9.398 1.00 33.32 C ATOM 330 C ASP A 21 10.862 -5.468 -8.870 1.00 12.10 C ATOM 331 O ASP A 21 11.186 -5.954 -7.783 1.00 62.32 O ATOM 332 CB ASP A 21 9.252 -6.890 -10.183 1.00 2.01 C ATOM 333 CG ASP A 21 9.466 -8.134 -9.337 1.00 41.32 C ATOM 334 OD1 ASP A 21 8.489 -8.626 -8.733 1.00 74.43 O ATOM 335 OD2 ASP A 21 10.604 -8.649 -9.296 1.00 2.00 O ATOM 0 H ASP A 21 9.248 -4.649 -11.267 1.00 13.52 H new ATOM 0 HA ASP A 21 8.754 -5.575 -8.538 1.00 33.32 H new ATOM 0 HB2 ASP A 21 8.250 -6.919 -10.611 1.00 2.01 H new ATOM 0 HB3 ASP A 21 9.955 -6.900 -11.016 1.00 2.01 H new ATOM 340 N GLY A 22 11.721 -4.816 -9.651 1.00 30.02 N ATOM 341 CA GLY A 22 13.121 -4.659 -9.272 1.00 71.11 C ATOM 342 C GLY A 22 13.352 -3.582 -8.215 1.00 11.21 C ATOM 343 O GLY A 22 14.482 -3.382 -7.762 1.00 42.14 O ATOM 0 H GLY A 22 11.473 -4.391 -10.544 1.00 30.02 H new ATOM 0 HA2 GLY A 22 13.496 -5.611 -8.896 1.00 71.11 H new ATOM 0 HA3 GLY A 22 13.704 -4.415 -10.160 1.00 71.11 H new ATOM 347 N ALA A 23 12.292 -2.881 -7.823 1.00 54.13 N ATOM 348 CA ALA A 23 12.388 -1.836 -6.800 1.00 22.15 C ATOM 349 C ALA A 23 11.067 -1.689 -6.025 1.00 52.13 C ATOM 350 O ALA A 23 10.033 -1.380 -6.618 1.00 0.21 O ATOM 351 CB ALA A 23 12.774 -0.510 -7.445 1.00 32.44 C ATOM 0 H ALA A 23 11.353 -3.016 -8.197 1.00 54.13 H new ATOM 0 HA ALA A 23 13.161 -2.127 -6.089 1.00 22.15 H new ATOM 0 HB1 ALA A 23 12.843 0.261 -6.678 1.00 32.44 H new ATOM 0 HB2 ALA A 23 13.738 -0.614 -7.943 1.00 32.44 H new ATOM 0 HB3 ALA A 23 12.017 -0.227 -8.177 1.00 32.44 H new ATOM 357 N PRO A 24 11.081 -1.897 -4.687 1.00 1.42 N ATOM 358 CA PRO A 24 9.866 -1.815 -3.846 1.00 73.31 C ATOM 359 C PRO A 24 9.083 -0.496 -4.025 1.00 34.25 C ATOM 360 O PRO A 24 9.661 0.548 -4.344 1.00 74.11 O ATOM 361 CB PRO A 24 10.406 -1.949 -2.406 1.00 71.43 C ATOM 362 CG PRO A 24 11.886 -1.750 -2.515 1.00 11.31 C ATOM 363 CD PRO A 24 12.269 -2.232 -3.888 1.00 52.33 C ATOM 0 HA PRO A 24 9.146 -2.587 -4.116 1.00 73.31 H new ATOM 0 HB2 PRO A 24 9.957 -1.205 -1.748 1.00 71.43 H new ATOM 0 HB3 PRO A 24 10.171 -2.928 -1.988 1.00 71.43 H new ATOM 0 HG2 PRO A 24 12.149 -0.701 -2.382 1.00 11.31 H new ATOM 0 HG3 PRO A 24 12.413 -2.311 -1.743 1.00 11.31 H new ATOM 0 HD2 PRO A 24 13.162 -1.730 -4.259 1.00 52.33 H new ATOM 0 HD3 PRO A 24 12.477 -3.302 -3.899 1.00 52.33 H new ATOM 371 N VAL A 25 7.773 -0.549 -3.781 1.00 32.44 N ATOM 372 CA VAL A 25 6.874 0.582 -4.062 1.00 53.21 C ATOM 373 C VAL A 25 6.933 1.659 -2.960 1.00 42.44 C ATOM 374 O VAL A 25 7.195 1.355 -1.798 1.00 63.05 O ATOM 375 CB VAL A 25 5.413 0.086 -4.215 1.00 51.14 C ATOM 376 CG1 VAL A 25 4.505 1.204 -4.729 1.00 64.12 C ATOM 377 CG2 VAL A 25 5.352 -1.133 -5.133 1.00 54.25 C ATOM 0 H VAL A 25 7.305 -1.365 -3.387 1.00 32.44 H new ATOM 0 HA VAL A 25 7.213 1.033 -4.995 1.00 53.21 H new ATOM 0 HB VAL A 25 5.051 -0.211 -3.231 1.00 51.14 H new ATOM 0 HG11 VAL A 25 3.486 0.829 -4.827 1.00 64.12 H new ATOM 0 HG12 VAL A 25 4.519 2.037 -4.026 1.00 64.12 H new ATOM 0 HG13 VAL A 25 4.862 1.544 -5.701 1.00 64.12 H new ATOM 0 HG21 VAL A 25 4.318 -1.466 -5.228 1.00 54.25 H new ATOM 0 HG22 VAL A 25 5.739 -0.867 -6.117 1.00 54.25 H new ATOM 0 HG23 VAL A 25 5.955 -1.937 -4.711 1.00 54.25 H new ATOM 387 N LYS A 26 6.691 2.917 -3.336 1.00 72.12 N ATOM 388 CA LYS A 26 6.713 4.036 -2.382 1.00 42.53 C ATOM 389 C LYS A 26 5.296 4.376 -1.888 1.00 72.14 C ATOM 390 O LYS A 26 4.312 4.176 -2.603 1.00 13.31 O ATOM 391 CB LYS A 26 7.339 5.292 -3.023 1.00 72.12 C ATOM 392 CG LYS A 26 8.764 5.111 -3.552 1.00 61.23 C ATOM 393 CD LYS A 26 8.803 4.295 -4.846 1.00 53.44 C ATOM 394 CE LYS A 26 10.215 4.183 -5.408 1.00 0.03 C ATOM 395 NZ LYS A 26 10.258 3.369 -6.652 1.00 31.43 N ATOM 0 H LYS A 26 6.477 3.190 -4.295 1.00 72.12 H new ATOM 0 HA LYS A 26 7.319 3.722 -1.532 1.00 42.53 H new ATOM 0 HB2 LYS A 26 6.702 5.617 -3.845 1.00 72.12 H new ATOM 0 HB3 LYS A 26 7.341 6.094 -2.285 1.00 72.12 H new ATOM 0 HG2 LYS A 26 9.211 6.089 -3.728 1.00 61.23 H new ATOM 0 HG3 LYS A 26 9.371 4.615 -2.794 1.00 61.23 H new ATOM 0 HD2 LYS A 26 8.408 3.297 -4.657 1.00 53.44 H new ATOM 0 HD3 LYS A 26 8.153 4.760 -5.588 1.00 53.44 H new ATOM 0 HE2 LYS A 26 10.603 5.181 -5.614 1.00 0.03 H new ATOM 0 HE3 LYS A 26 10.868 3.735 -4.659 1.00 0.03 H new ATOM 0 HZ1 LYS A 26 11.237 3.319 -7.000 1.00 31.43 H new ATOM 0 HZ2 LYS A 26 9.912 2.409 -6.451 1.00 31.43 H new ATOM 0 HZ3 LYS A 26 9.655 3.809 -7.376 1.00 31.43 H new ATOM 409 N THR A 27 5.207 4.905 -0.664 1.00 65.44 N ATOM 410 CA THR A 27 3.918 5.326 -0.081 1.00 11.34 C ATOM 411 C THR A 27 3.186 6.342 -0.976 1.00 31.44 C ATOM 412 O THR A 27 1.958 6.318 -1.085 1.00 73.31 O ATOM 413 CB THR A 27 4.109 5.957 1.325 1.00 2.30 C ATOM 414 OG1 THR A 27 4.943 5.120 2.138 1.00 23.44 O ATOM 415 CG2 THR A 27 2.765 6.157 2.024 1.00 73.44 C ATOM 0 H THR A 27 6.010 5.054 -0.053 1.00 65.44 H new ATOM 0 HA THR A 27 3.315 4.422 0.001 1.00 11.34 H new ATOM 0 HB THR A 27 4.585 6.928 1.191 1.00 2.30 H new ATOM 0 HG1 THR A 27 5.056 5.530 3.021 1.00 23.44 H new ATOM 0 HG21 THR A 27 2.928 6.600 3.006 1.00 73.44 H new ATOM 0 HG22 THR A 27 2.139 6.820 1.426 1.00 73.44 H new ATOM 0 HG23 THR A 27 2.268 5.194 2.139 1.00 73.44 H new ATOM 423 N ARG A 28 3.952 7.228 -1.616 1.00 54.54 N ATOM 424 CA ARG A 28 3.383 8.288 -2.466 1.00 73.21 C ATOM 425 C ARG A 28 2.504 7.704 -3.581 1.00 4.44 C ATOM 426 O ARG A 28 1.321 8.027 -3.690 1.00 23.43 O ATOM 427 CB ARG A 28 4.501 9.118 -3.111 1.00 20.53 C ATOM 428 CG ARG A 28 5.624 9.523 -2.163 1.00 50.05 C ATOM 429 CD ARG A 28 6.715 10.295 -2.899 1.00 70.31 C ATOM 430 NE ARG A 28 7.036 9.681 -4.188 1.00 75.22 N ATOM 431 CZ ARG A 28 8.144 9.046 -4.458 1.00 41.40 C ATOM 432 NH1 ARG A 28 9.078 8.930 -3.570 1.00 34.04 N ATOM 433 NH2 ARG A 28 8.312 8.520 -5.622 1.00 13.02 N ATOM 0 H ARG A 28 4.971 7.236 -1.565 1.00 54.54 H new ATOM 0 HA ARG A 28 2.770 8.920 -1.823 1.00 73.21 H new ATOM 0 HB2 ARG A 28 4.928 8.547 -3.936 1.00 20.53 H new ATOM 0 HB3 ARG A 28 4.064 10.020 -3.540 1.00 20.53 H new ATOM 0 HG2 ARG A 28 5.220 10.137 -1.358 1.00 50.05 H new ATOM 0 HG3 ARG A 28 6.052 8.633 -1.701 1.00 50.05 H new ATOM 0 HD2 ARG A 28 6.390 11.323 -3.057 1.00 70.31 H new ATOM 0 HD3 ARG A 28 7.612 10.335 -2.281 1.00 70.31 H new ATOM 0 HE ARG A 28 6.342 9.755 -4.931 1.00 75.22 H new ATOM 0 HH11 ARG A 28 8.954 9.338 -2.643 1.00 34.04 H new ATOM 0 HH12 ARG A 28 9.938 8.431 -3.797 1.00 34.04 H new ATOM 0 HH21 ARG A 28 7.581 8.601 -6.328 1.00 13.02 H new ATOM 0 HH22 ARG A 28 9.176 8.023 -5.837 1.00 13.02 H new ATOM 447 N ASP A 29 3.107 6.850 -4.401 1.00 42.15 N ATOM 448 CA ASP A 29 2.441 6.244 -5.558 1.00 54.14 C ATOM 449 C ASP A 29 1.126 5.543 -5.173 1.00 22.53 C ATOM 450 O ASP A 29 0.105 5.693 -5.851 1.00 64.14 O ATOM 451 CB ASP A 29 3.402 5.248 -6.220 1.00 43.23 C ATOM 452 CG ASP A 29 4.723 5.895 -6.607 1.00 62.21 C ATOM 453 OD1 ASP A 29 5.451 6.351 -5.701 1.00 73.14 O ATOM 454 OD2 ASP A 29 5.035 5.967 -7.813 1.00 14.33 O ATOM 0 H ASP A 29 4.076 6.555 -4.285 1.00 42.15 H new ATOM 0 HA ASP A 29 2.181 7.039 -6.257 1.00 54.14 H new ATOM 0 HB2 ASP A 29 3.591 4.420 -5.537 1.00 43.23 H new ATOM 0 HB3 ASP A 29 2.931 4.827 -7.109 1.00 43.23 H new ATOM 459 N ILE A 30 1.154 4.786 -4.075 1.00 64.44 N ATOM 460 CA ILE A 30 -0.043 4.093 -3.585 1.00 1.33 C ATOM 461 C ILE A 30 -1.134 5.097 -3.169 1.00 41.42 C ATOM 462 O ILE A 30 -2.301 4.955 -3.535 1.00 4.13 O ATOM 463 CB ILE A 30 0.296 3.170 -2.383 1.00 43.52 C ATOM 464 CG1 ILE A 30 1.448 2.214 -2.745 1.00 2.45 C ATOM 465 CG2 ILE A 30 -0.940 2.382 -1.947 1.00 62.54 C ATOM 466 CD1 ILE A 30 1.901 1.329 -1.600 1.00 23.12 C ATOM 0 H ILE A 30 1.989 4.636 -3.508 1.00 64.44 H new ATOM 0 HA ILE A 30 -0.419 3.481 -4.405 1.00 1.33 H new ATOM 0 HB ILE A 30 0.617 3.794 -1.549 1.00 43.52 H new ATOM 0 HG12 ILE A 30 1.134 1.582 -3.576 1.00 2.45 H new ATOM 0 HG13 ILE A 30 2.297 2.801 -3.094 1.00 2.45 H new ATOM 0 HG21 ILE A 30 -0.684 1.741 -1.104 1.00 62.54 H new ATOM 0 HG22 ILE A 30 -1.727 3.075 -1.650 1.00 62.54 H new ATOM 0 HG23 ILE A 30 -1.291 1.768 -2.776 1.00 62.54 H new ATOM 0 HD11 ILE A 30 2.714 0.686 -1.937 1.00 23.12 H new ATOM 0 HD12 ILE A 30 2.248 1.951 -0.775 1.00 23.12 H new ATOM 0 HD13 ILE A 30 1.067 0.713 -1.264 1.00 23.12 H new ATOM 478 N ALA A 31 -0.737 6.124 -2.416 1.00 40.22 N ATOM 479 CA ALA A 31 -1.667 7.164 -1.962 1.00 33.30 C ATOM 480 C ALA A 31 -2.273 7.936 -3.145 1.00 64.55 C ATOM 481 O ALA A 31 -3.479 8.192 -3.184 1.00 53.43 O ATOM 482 CB ALA A 31 -0.962 8.122 -1.008 1.00 40.44 C ATOM 0 H ALA A 31 0.225 6.260 -2.106 1.00 40.22 H new ATOM 0 HA ALA A 31 -2.484 6.673 -1.434 1.00 33.30 H new ATOM 0 HB1 ALA A 31 -1.663 8.889 -0.679 1.00 40.44 H new ATOM 0 HB2 ALA A 31 -0.595 7.570 -0.143 1.00 40.44 H new ATOM 0 HB3 ALA A 31 -0.123 8.593 -1.520 1.00 40.44 H new ATOM 488 N ASP A 32 -1.427 8.287 -4.108 1.00 52.23 N ATOM 489 CA ASP A 32 -1.858 9.022 -5.302 1.00 61.03 C ATOM 490 C ASP A 32 -2.869 8.205 -6.123 1.00 0.33 C ATOM 491 O ASP A 32 -3.918 8.714 -6.525 1.00 2.44 O ATOM 492 CB ASP A 32 -0.633 9.373 -6.159 1.00 50.04 C ATOM 493 CG ASP A 32 -0.985 10.208 -7.376 1.00 2.52 C ATOM 494 OD1 ASP A 32 -1.003 11.451 -7.267 1.00 32.50 O ATOM 495 OD2 ASP A 32 -1.238 9.624 -8.453 1.00 34.13 O ATOM 0 H ASP A 32 -0.430 8.074 -4.088 1.00 52.23 H new ATOM 0 HA ASP A 32 -2.353 9.940 -4.985 1.00 61.03 H new ATOM 0 HB2 ASP A 32 0.088 9.916 -5.548 1.00 50.04 H new ATOM 0 HB3 ASP A 32 -0.147 8.453 -6.484 1.00 50.04 H new ATOM 500 N ALA A 33 -2.555 6.932 -6.359 1.00 3.44 N ATOM 501 CA ALA A 33 -3.439 6.042 -7.125 1.00 34.51 C ATOM 502 C ALA A 33 -4.749 5.743 -6.369 1.00 24.42 C ATOM 503 O ALA A 33 -5.788 5.490 -6.984 1.00 1.24 O ATOM 504 CB ALA A 33 -2.712 4.746 -7.464 1.00 63.34 C ATOM 0 H ALA A 33 -1.696 6.490 -6.032 1.00 3.44 H new ATOM 0 HA ALA A 33 -3.707 6.555 -8.048 1.00 34.51 H new ATOM 0 HB1 ALA A 33 -3.376 4.094 -8.031 1.00 63.34 H new ATOM 0 HB2 ALA A 33 -1.827 4.970 -8.060 1.00 63.34 H new ATOM 0 HB3 ALA A 33 -2.412 4.246 -6.543 1.00 63.34 H new ATOM 510 N ALA A 34 -4.688 5.755 -5.037 1.00 45.21 N ATOM 511 CA ALA A 34 -5.874 5.522 -4.201 1.00 42.43 C ATOM 512 C ALA A 34 -6.641 6.822 -3.910 1.00 43.24 C ATOM 513 O ALA A 34 -7.794 6.787 -3.467 1.00 52.43 O ATOM 514 CB ALA A 34 -5.466 4.850 -2.895 1.00 22.21 C ATOM 0 H ALA A 34 -3.831 5.923 -4.510 1.00 45.21 H new ATOM 0 HA ALA A 34 -6.544 4.866 -4.757 1.00 42.43 H new ATOM 0 HB1 ALA A 34 -6.351 4.681 -2.281 1.00 22.21 H new ATOM 0 HB2 ALA A 34 -4.986 3.895 -3.111 1.00 22.21 H new ATOM 0 HB3 ALA A 34 -4.769 5.493 -2.357 1.00 22.21 H new ATOM 520 N GLY A 35 -5.994 7.963 -4.154 1.00 44.24 N ATOM 521 CA GLY A 35 -6.599 9.260 -3.859 1.00 44.53 C ATOM 522 C GLY A 35 -6.695 9.542 -2.362 1.00 20.32 C ATOM 523 O GLY A 35 -7.563 10.296 -1.915 1.00 4.30 O ATOM 0 H GLY A 35 -5.057 8.014 -4.553 1.00 44.24 H new ATOM 0 HA2 GLY A 35 -6.013 10.046 -4.335 1.00 44.53 H new ATOM 0 HA3 GLY A 35 -7.597 9.298 -4.296 1.00 44.53 H new ATOM 527 N LEU A 36 -5.789 8.949 -1.586 1.00 51.45 N ATOM 528 CA LEU A 36 -5.808 9.078 -0.122 1.00 31.22 C ATOM 529 C LEU A 36 -4.537 9.761 0.406 1.00 73.14 C ATOM 530 O LEU A 36 -3.610 10.056 -0.352 1.00 64.52 O ATOM 531 CB LEU A 36 -5.957 7.690 0.526 1.00 23.42 C ATOM 532 CG LEU A 36 -7.215 6.899 0.123 1.00 42.23 C ATOM 533 CD1 LEU A 36 -7.233 5.529 0.798 1.00 35.33 C ATOM 534 CD2 LEU A 36 -8.482 7.686 0.455 1.00 44.31 C ATOM 0 H LEU A 36 -5.028 8.372 -1.944 1.00 51.45 H new ATOM 0 HA LEU A 36 -6.661 9.703 0.143 1.00 31.22 H new ATOM 0 HB2 LEU A 36 -5.079 7.095 0.274 1.00 23.42 H new ATOM 0 HB3 LEU A 36 -5.958 7.813 1.609 1.00 23.42 H new ATOM 0 HG LEU A 36 -7.187 6.745 -0.956 1.00 42.23 H new ATOM 0 HD11 LEU A 36 -8.131 4.988 0.499 1.00 35.33 H new ATOM 0 HD12 LEU A 36 -6.351 4.964 0.497 1.00 35.33 H new ATOM 0 HD13 LEU A 36 -7.230 5.657 1.880 1.00 35.33 H new ATOM 0 HD21 LEU A 36 -9.357 7.107 0.161 1.00 44.31 H new ATOM 0 HD22 LEU A 36 -8.519 7.881 1.527 1.00 44.31 H new ATOM 0 HD23 LEU A 36 -8.475 8.632 -0.086 1.00 44.31 H new ATOM 546 N SER A 37 -4.506 10.010 1.712 1.00 24.11 N ATOM 547 CA SER A 37 -3.354 10.652 2.364 1.00 72.25 C ATOM 548 C SER A 37 -2.214 9.667 2.636 1.00 14.42 C ATOM 549 O SER A 37 -2.447 8.480 2.883 1.00 34.34 O ATOM 550 CB SER A 37 -3.779 11.293 3.692 1.00 44.21 C ATOM 551 OG SER A 37 -2.651 11.692 4.457 1.00 1.11 O ATOM 0 H SER A 37 -5.268 9.777 2.349 1.00 24.11 H new ATOM 0 HA SER A 37 -2.991 11.414 1.674 1.00 72.25 H new ATOM 0 HB2 SER A 37 -4.412 12.158 3.494 1.00 44.21 H new ATOM 0 HB3 SER A 37 -4.378 10.585 4.265 1.00 44.21 H new ATOM 0 HG SER A 37 -2.952 12.098 5.296 1.00 1.11 H new ATOM 557 N ILE A 38 -0.982 10.178 2.610 1.00 30.34 N ATOM 558 CA ILE A 38 0.207 9.392 2.971 1.00 73.10 C ATOM 559 C ILE A 38 0.027 8.718 4.343 1.00 73.20 C ATOM 560 O ILE A 38 0.399 7.559 4.539 1.00 24.31 O ATOM 561 CB ILE A 38 1.475 10.290 3.010 1.00 40.42 C ATOM 562 CG1 ILE A 38 1.742 10.923 1.632 1.00 1.42 C ATOM 563 CG2 ILE A 38 2.695 9.502 3.486 1.00 53.51 C ATOM 564 CD1 ILE A 38 2.061 9.922 0.535 1.00 43.13 C ATOM 0 H ILE A 38 -0.777 11.140 2.341 1.00 30.34 H new ATOM 0 HA ILE A 38 0.332 8.624 2.207 1.00 73.10 H new ATOM 0 HB ILE A 38 1.292 11.092 3.725 1.00 40.42 H new ATOM 0 HG12 ILE A 38 0.867 11.502 1.336 1.00 1.42 H new ATOM 0 HG13 ILE A 38 2.573 11.623 1.722 1.00 1.42 H new ATOM 0 HG21 ILE A 38 3.567 10.156 3.503 1.00 53.51 H new ATOM 0 HG22 ILE A 38 2.511 9.117 4.489 1.00 53.51 H new ATOM 0 HG23 ILE A 38 2.879 8.670 2.806 1.00 53.51 H new ATOM 0 HD11 ILE A 38 2.235 10.452 -0.401 1.00 43.13 H new ATOM 0 HD12 ILE A 38 2.954 9.359 0.805 1.00 43.13 H new ATOM 0 HD13 ILE A 38 1.223 9.236 0.413 1.00 43.13 H new ATOM 576 N TYR A 39 -0.564 9.457 5.283 1.00 30.31 N ATOM 577 CA TYR A 39 -0.794 8.962 6.645 1.00 0.00 C ATOM 578 C TYR A 39 -1.778 7.778 6.666 1.00 11.23 C ATOM 579 O TYR A 39 -1.452 6.696 7.157 1.00 41.15 O ATOM 580 CB TYR A 39 -1.317 10.109 7.528 1.00 61.23 C ATOM 581 CG TYR A 39 -1.662 9.694 8.945 1.00 2.24 C ATOM 582 CD1 TYR A 39 -0.664 9.395 9.867 1.00 52.01 C ATOM 583 CD2 TYR A 39 -2.986 9.595 9.359 1.00 52.32 C ATOM 584 CE1 TYR A 39 -0.975 9.011 11.156 1.00 34.13 C ATOM 585 CE2 TYR A 39 -3.305 9.211 10.646 1.00 53.13 C ATOM 586 CZ TYR A 39 -2.297 8.919 11.541 1.00 41.14 C ATOM 587 OH TYR A 39 -2.613 8.531 12.822 1.00 74.42 O ATOM 0 H TYR A 39 -0.895 10.409 5.126 1.00 30.31 H new ATOM 0 HA TYR A 39 0.156 8.600 7.039 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.564 10.896 7.565 1.00 61.23 H new ATOM 0 HB3 TYR A 39 -2.204 10.537 7.061 1.00 61.23 H new ATOM 0 HD1 TYR A 39 0.372 9.464 9.569 1.00 52.01 H new ATOM 0 HD2 TYR A 39 -3.778 9.823 8.661 1.00 52.32 H new ATOM 0 HE1 TYR A 39 -0.188 8.784 11.860 1.00 34.13 H new ATOM 0 HE2 TYR A 39 -4.339 9.140 10.951 1.00 53.13 H new ATOM 0 HH TYR A 39 -3.587 8.519 12.929 1.00 74.42 H new ATOM 597 N GLN A 40 -2.978 7.993 6.122 1.00 61.31 N ATOM 598 CA GLN A 40 -4.032 6.967 6.114 1.00 71.35 C ATOM 599 C GLN A 40 -3.566 5.680 5.409 1.00 63.30 C ATOM 600 O GLN A 40 -3.684 4.576 5.950 1.00 61.51 O ATOM 601 CB GLN A 40 -5.289 7.512 5.421 1.00 31.33 C ATOM 602 CG GLN A 40 -6.460 6.532 5.412 1.00 12.02 C ATOM 603 CD GLN A 40 -7.051 6.301 6.794 1.00 23.34 C ATOM 604 OE1 GLN A 40 -6.611 5.434 7.539 1.00 14.31 O ATOM 605 NE2 GLN A 40 -8.074 7.058 7.130 1.00 15.14 N ATOM 0 H GLN A 40 -3.248 8.871 5.679 1.00 61.31 H new ATOM 0 HA GLN A 40 -4.262 6.719 7.150 1.00 71.35 H new ATOM 0 HB2 GLN A 40 -5.599 8.430 5.920 1.00 31.33 H new ATOM 0 HB3 GLN A 40 -5.040 7.777 4.393 1.00 31.33 H new ATOM 0 HG2 GLN A 40 -7.238 6.910 4.749 1.00 12.02 H new ATOM 0 HG3 GLN A 40 -6.126 5.579 5.002 1.00 12.02 H new ATOM 0 HE21 GLN A 40 -8.415 7.771 6.485 1.00 15.14 H new ATOM 0 HE22 GLN A 40 -8.526 6.932 8.036 1.00 15.14 H new ATOM 614 N VAL A 41 -3.034 5.834 4.198 1.00 64.21 N ATOM 615 CA VAL A 41 -2.546 4.697 3.415 1.00 74.34 C ATOM 616 C VAL A 41 -1.498 3.885 4.190 1.00 2.10 C ATOM 617 O VAL A 41 -1.586 2.656 4.271 1.00 74.54 O ATOM 618 CB VAL A 41 -1.944 5.170 2.068 1.00 62.15 C ATOM 619 CG1 VAL A 41 -1.309 4.006 1.310 1.00 41.40 C ATOM 620 CG2 VAL A 41 -3.017 5.845 1.219 1.00 43.11 C ATOM 0 H VAL A 41 -2.929 6.737 3.735 1.00 64.21 H new ATOM 0 HA VAL A 41 -3.404 4.054 3.217 1.00 74.34 H new ATOM 0 HB VAL A 41 -1.159 5.896 2.281 1.00 62.15 H new ATOM 0 HG11 VAL A 41 -0.895 4.367 0.369 1.00 41.40 H new ATOM 0 HG12 VAL A 41 -0.513 3.570 1.913 1.00 41.40 H new ATOM 0 HG13 VAL A 41 -2.066 3.248 1.106 1.00 41.40 H new ATOM 0 HG21 VAL A 41 -2.581 6.173 0.275 1.00 43.11 H new ATOM 0 HG22 VAL A 41 -3.822 5.138 1.021 1.00 43.11 H new ATOM 0 HG23 VAL A 41 -3.415 6.707 1.754 1.00 43.11 H new ATOM 630 N ARG A 42 -0.518 4.578 4.774 1.00 1.13 N ATOM 631 CA ARG A 42 0.533 3.917 5.553 1.00 14.45 C ATOM 632 C ARG A 42 -0.057 3.085 6.705 1.00 2.24 C ATOM 633 O ARG A 42 0.428 1.990 6.998 1.00 31.11 O ATOM 634 CB ARG A 42 1.525 4.950 6.102 1.00 65.01 C ATOM 635 CG ARG A 42 2.661 4.331 6.910 1.00 3.33 C ATOM 636 CD ARG A 42 3.671 5.371 7.379 1.00 54.43 C ATOM 637 NE ARG A 42 3.066 6.400 8.224 1.00 23.14 N ATOM 638 CZ ARG A 42 2.967 6.319 9.525 1.00 25.21 C ATOM 639 NH1 ARG A 42 3.264 5.221 10.145 1.00 11.01 N ATOM 640 NH2 ARG A 42 2.527 7.332 10.199 1.00 2.32 N ATOM 0 H ARG A 42 -0.430 5.593 4.723 1.00 1.13 H new ATOM 0 HA ARG A 42 1.061 3.238 4.884 1.00 14.45 H new ATOM 0 HB2 ARG A 42 1.947 5.515 5.271 1.00 65.01 H new ATOM 0 HB3 ARG A 42 0.988 5.660 6.730 1.00 65.01 H new ATOM 0 HG2 ARG A 42 2.248 3.813 7.775 1.00 3.33 H new ATOM 0 HG3 ARG A 42 3.169 3.582 6.303 1.00 3.33 H new ATOM 0 HD2 ARG A 42 4.468 4.874 7.932 1.00 54.43 H new ATOM 0 HD3 ARG A 42 4.131 5.843 6.511 1.00 54.43 H new ATOM 0 HE ARG A 42 2.697 7.235 7.769 1.00 23.14 H new ATOM 0 HH11 ARG A 42 3.579 4.407 9.618 1.00 11.01 H new ATOM 0 HH12 ARG A 42 3.183 5.171 11.160 1.00 11.01 H new ATOM 0 HH21 ARG A 42 2.259 8.189 9.715 1.00 2.32 H new ATOM 0 HH22 ARG A 42 2.448 7.274 11.214 1.00 2.32 H new ATOM 654 N LEU A 43 -1.110 3.602 7.343 1.00 35.41 N ATOM 655 CA LEU A 43 -1.786 2.880 8.429 1.00 41.30 C ATOM 656 C LEU A 43 -2.305 1.517 7.947 1.00 25.21 C ATOM 657 O LEU A 43 -2.123 0.500 8.617 1.00 52.31 O ATOM 658 CB LEU A 43 -2.956 3.703 8.991 1.00 32.30 C ATOM 659 CG LEU A 43 -2.576 5.045 9.641 1.00 41.50 C ATOM 660 CD1 LEU A 43 -3.824 5.770 10.145 1.00 54.42 C ATOM 661 CD2 LEU A 43 -1.574 4.834 10.776 1.00 3.33 C ATOM 0 H LEU A 43 -1.513 4.514 7.129 1.00 35.41 H new ATOM 0 HA LEU A 43 -1.052 2.720 9.219 1.00 41.30 H new ATOM 0 HB2 LEU A 43 -3.660 3.898 8.182 1.00 32.30 H new ATOM 0 HB3 LEU A 43 -3.480 3.097 9.731 1.00 32.30 H new ATOM 0 HG LEU A 43 -2.101 5.669 8.884 1.00 41.50 H new ATOM 0 HD11 LEU A 43 -3.535 6.717 10.601 1.00 54.42 H new ATOM 0 HD12 LEU A 43 -4.497 5.960 9.309 1.00 54.42 H new ATOM 0 HD13 LEU A 43 -4.331 5.150 10.885 1.00 54.42 H new ATOM 0 HD21 LEU A 43 -1.320 5.796 11.221 1.00 3.33 H new ATOM 0 HD22 LEU A 43 -2.015 4.188 11.535 1.00 3.33 H new ATOM 0 HD23 LEU A 43 -0.671 4.367 10.382 1.00 3.33 H new ATOM 673 N TYR A 44 -2.957 1.502 6.789 1.00 33.03 N ATOM 674 CA TYR A 44 -3.457 0.249 6.208 1.00 13.40 C ATOM 675 C TYR A 44 -2.305 -0.684 5.804 1.00 62.32 C ATOM 676 O TYR A 44 -2.340 -1.883 6.078 1.00 1.32 O ATOM 677 CB TYR A 44 -4.347 0.528 4.990 1.00 64.21 C ATOM 678 CG TYR A 44 -5.692 1.144 5.334 1.00 71.32 C ATOM 679 CD1 TYR A 44 -6.692 0.384 5.934 1.00 30.00 C ATOM 680 CD2 TYR A 44 -5.964 2.478 5.056 1.00 24.05 C ATOM 681 CE1 TYR A 44 -7.920 0.936 6.245 1.00 1.43 C ATOM 682 CE2 TYR A 44 -7.190 3.035 5.362 1.00 5.15 C ATOM 683 CZ TYR A 44 -8.164 2.261 5.956 1.00 10.44 C ATOM 684 OH TYR A 44 -9.389 2.815 6.258 1.00 44.41 O ATOM 0 H TYR A 44 -3.153 2.334 6.233 1.00 33.03 H new ATOM 0 HA TYR A 44 -4.049 -0.248 6.976 1.00 13.40 H new ATOM 0 HB2 TYR A 44 -3.817 1.196 4.311 1.00 64.21 H new ATOM 0 HB3 TYR A 44 -4.514 -0.406 4.453 1.00 64.21 H new ATOM 0 HD1 TYR A 44 -6.505 -0.655 6.160 1.00 30.00 H new ATOM 0 HD2 TYR A 44 -5.204 3.090 4.593 1.00 24.05 H new ATOM 0 HE1 TYR A 44 -8.684 0.332 6.712 1.00 1.43 H new ATOM 0 HE2 TYR A 44 -7.385 4.073 5.137 1.00 5.15 H new ATOM 0 HH TYR A 44 -9.396 3.758 5.991 1.00 44.41 H new ATOM 694 N LEU A 45 -1.279 -0.122 5.167 1.00 14.04 N ATOM 695 CA LEU A 45 -0.141 -0.908 4.672 1.00 1.31 C ATOM 696 C LEU A 45 0.589 -1.631 5.816 1.00 14.22 C ATOM 697 O LEU A 45 0.864 -2.833 5.739 1.00 74.54 O ATOM 698 CB LEU A 45 0.835 0.008 3.916 1.00 45.33 C ATOM 699 CG LEU A 45 0.286 0.627 2.620 1.00 75.54 C ATOM 700 CD1 LEU A 45 1.253 1.667 2.064 1.00 20.32 C ATOM 701 CD2 LEU A 45 0.010 -0.456 1.582 1.00 33.01 C ATOM 0 H LEU A 45 -1.209 0.878 4.979 1.00 14.04 H new ATOM 0 HA LEU A 45 -0.527 -1.669 3.994 1.00 1.31 H new ATOM 0 HB2 LEU A 45 1.141 0.814 4.583 1.00 45.33 H new ATOM 0 HB3 LEU A 45 1.731 -0.564 3.675 1.00 45.33 H new ATOM 0 HG LEU A 45 -0.654 1.127 2.855 1.00 75.54 H new ATOM 0 HD11 LEU A 45 0.843 2.091 1.147 1.00 20.32 H new ATOM 0 HD12 LEU A 45 1.396 2.460 2.798 1.00 20.32 H new ATOM 0 HD13 LEU A 45 2.211 1.194 1.849 1.00 20.32 H new ATOM 0 HD21 LEU A 45 -0.378 0.002 0.672 1.00 33.01 H new ATOM 0 HD22 LEU A 45 0.935 -0.987 1.355 1.00 33.01 H new ATOM 0 HD23 LEU A 45 -0.724 -1.159 1.976 1.00 33.01 H new ATOM 713 N GLU A 46 0.893 -0.893 6.882 1.00 11.51 N ATOM 714 CA GLU A 46 1.581 -1.463 8.045 1.00 33.11 C ATOM 715 C GLU A 46 0.706 -2.499 8.776 1.00 12.30 C ATOM 716 O GLU A 46 1.195 -3.556 9.183 1.00 72.24 O ATOM 717 CB GLU A 46 2.025 -0.348 9.003 1.00 13.51 C ATOM 718 CG GLU A 46 3.070 0.590 8.397 1.00 52.13 C ATOM 719 CD GLU A 46 3.781 1.453 9.432 1.00 73.30 C ATOM 720 OE1 GLU A 46 4.802 0.993 9.989 1.00 1.02 O ATOM 721 OE2 GLU A 46 3.336 2.589 9.683 1.00 23.13 O ATOM 0 H GLU A 46 0.675 0.100 6.967 1.00 11.51 H new ATOM 0 HA GLU A 46 2.466 -1.986 7.684 1.00 33.11 H new ATOM 0 HB2 GLU A 46 1.153 0.235 9.300 1.00 13.51 H new ATOM 0 HB3 GLU A 46 2.432 -0.797 9.909 1.00 13.51 H new ATOM 0 HG2 GLU A 46 3.810 -0.002 7.858 1.00 52.13 H new ATOM 0 HG3 GLU A 46 2.586 1.237 7.666 1.00 52.13 H new ATOM 728 N GLN A 47 -0.588 -2.209 8.927 1.00 44.44 N ATOM 729 CA GLN A 47 -1.522 -3.166 9.540 1.00 73.20 C ATOM 730 C GLN A 47 -1.613 -4.465 8.720 1.00 63.33 C ATOM 731 O GLN A 47 -1.640 -5.561 9.282 1.00 52.14 O ATOM 732 CB GLN A 47 -2.914 -2.544 9.703 1.00 33.54 C ATOM 733 CG GLN A 47 -2.990 -1.477 10.788 1.00 64.44 C ATOM 734 CD GLN A 47 -4.381 -0.884 10.924 1.00 3.14 C ATOM 735 OE1 GLN A 47 -5.214 -1.376 11.681 1.00 22.41 O ATOM 736 NE2 GLN A 47 -4.652 0.166 10.177 1.00 40.03 N ATOM 0 H GLN A 47 -1.014 -1.328 8.637 1.00 44.44 H new ATOM 0 HA GLN A 47 -1.133 -3.414 10.528 1.00 73.20 H new ATOM 0 HB2 GLN A 47 -3.218 -2.105 8.753 1.00 33.54 H new ATOM 0 HB3 GLN A 47 -3.629 -3.334 9.933 1.00 33.54 H new ATOM 0 HG2 GLN A 47 -2.689 -1.911 11.741 1.00 64.44 H new ATOM 0 HG3 GLN A 47 -2.280 -0.682 10.561 1.00 64.44 H new ATOM 0 HE21 GLN A 47 -3.937 0.550 9.559 1.00 40.03 H new ATOM 0 HE22 GLN A 47 -5.576 0.595 10.217 1.00 40.03 H new ATOM 745 N LEU A 48 -1.654 -4.337 7.390 1.00 33.24 N ATOM 746 CA LEU A 48 -1.659 -5.509 6.506 1.00 1.42 C ATOM 747 C LEU A 48 -0.398 -6.360 6.707 1.00 21.33 C ATOM 748 O LEU A 48 -0.438 -7.582 6.583 1.00 14.01 O ATOM 749 CB LEU A 48 -1.791 -5.088 5.034 1.00 15.24 C ATOM 750 CG LEU A 48 -3.164 -4.515 4.637 1.00 53.21 C ATOM 751 CD1 LEU A 48 -3.162 -4.043 3.186 1.00 64.43 C ATOM 752 CD2 LEU A 48 -4.269 -5.547 4.869 1.00 51.24 C ATOM 0 H LEU A 48 -1.684 -3.441 6.904 1.00 33.24 H new ATOM 0 HA LEU A 48 -2.525 -6.116 6.769 1.00 1.42 H new ATOM 0 HB2 LEU A 48 -1.027 -4.342 4.816 1.00 15.24 H new ATOM 0 HB3 LEU A 48 -1.580 -5.953 4.405 1.00 15.24 H new ATOM 0 HG LEU A 48 -3.364 -3.651 5.271 1.00 53.21 H new ATOM 0 HD11 LEU A 48 -4.144 -3.643 2.932 1.00 64.43 H new ATOM 0 HD12 LEU A 48 -2.409 -3.265 3.057 1.00 64.43 H new ATOM 0 HD13 LEU A 48 -2.932 -4.883 2.530 1.00 64.43 H new ATOM 0 HD21 LEU A 48 -5.231 -5.121 4.582 1.00 51.24 H new ATOM 0 HD22 LEU A 48 -4.071 -6.434 4.267 1.00 51.24 H new ATOM 0 HD23 LEU A 48 -4.294 -5.822 5.923 1.00 51.24 H new ATOM 764 N HIS A 49 0.724 -5.716 7.015 1.00 2.42 N ATOM 765 CA HIS A 49 1.940 -6.445 7.388 1.00 63.21 C ATOM 766 C HIS A 49 1.750 -7.185 8.720 1.00 64.11 C ATOM 767 O HIS A 49 2.031 -8.379 8.822 1.00 72.44 O ATOM 768 CB HIS A 49 3.140 -5.493 7.483 1.00 64.10 C ATOM 769 CG HIS A 49 4.337 -6.097 8.161 1.00 4.00 C ATOM 770 ND1 HIS A 49 4.966 -7.239 7.715 1.00 62.14 N ATOM 771 CD2 HIS A 49 5.004 -5.717 9.277 1.00 42.21 C ATOM 772 CE1 HIS A 49 5.966 -7.532 8.525 1.00 62.25 C ATOM 773 NE2 HIS A 49 6.010 -6.626 9.478 1.00 64.00 N ATOM 0 H HIS A 49 0.820 -4.701 7.015 1.00 2.42 H new ATOM 0 HA HIS A 49 2.138 -7.180 6.608 1.00 63.21 H new ATOM 0 HB2 HIS A 49 3.423 -5.178 6.479 1.00 64.10 H new ATOM 0 HB3 HIS A 49 2.840 -4.597 8.026 1.00 64.10 H new ATOM 0 HD1 HIS A 49 4.700 -7.774 6.888 1.00 62.14 H new ATOM 0 HD2 HIS A 49 4.784 -4.858 9.894 1.00 42.21 H new ATOM 0 HE1 HIS A 49 6.635 -8.373 8.423 1.00 62.25 H new ATOM 782 N ASP A 50 1.256 -6.468 9.730 1.00 41.32 N ATOM 783 CA ASP A 50 1.088 -7.024 11.078 1.00 13.24 C ATOM 784 C ASP A 50 0.126 -8.233 11.092 1.00 72.41 C ATOM 785 O ASP A 50 0.286 -9.156 11.894 1.00 1.10 O ATOM 786 CB ASP A 50 0.587 -5.925 12.028 1.00 33.43 C ATOM 787 CG ASP A 50 0.602 -6.358 13.483 1.00 72.53 C ATOM 788 OD1 ASP A 50 1.702 -6.440 14.069 1.00 75.23 O ATOM 789 OD2 ASP A 50 -0.481 -6.632 14.046 1.00 42.52 O ATOM 0 H ASP A 50 0.963 -5.495 9.641 1.00 41.32 H new ATOM 0 HA ASP A 50 2.059 -7.386 11.417 1.00 13.24 H new ATOM 0 HB2 ASP A 50 1.209 -5.038 11.911 1.00 33.43 H new ATOM 0 HB3 ASP A 50 -0.428 -5.643 11.747 1.00 33.43 H new ATOM 794 N VAL A 51 -0.869 -8.225 10.201 1.00 1.33 N ATOM 795 CA VAL A 51 -1.849 -9.323 10.125 1.00 55.15 C ATOM 796 C VAL A 51 -1.424 -10.435 9.140 1.00 62.34 C ATOM 797 O VAL A 51 -2.161 -11.401 8.932 1.00 51.43 O ATOM 798 CB VAL A 51 -3.257 -8.802 9.734 1.00 34.24 C ATOM 799 CG1 VAL A 51 -3.755 -7.778 10.752 1.00 13.23 C ATOM 800 CG2 VAL A 51 -3.257 -8.215 8.325 1.00 53.25 C ATOM 0 H VAL A 51 -1.021 -7.477 9.524 1.00 1.33 H new ATOM 0 HA VAL A 51 -1.888 -9.754 11.125 1.00 55.15 H new ATOM 0 HB VAL A 51 -3.942 -9.650 9.739 1.00 34.24 H new ATOM 0 HG11 VAL A 51 -4.744 -7.425 10.459 1.00 13.23 H new ATOM 0 HG12 VAL A 51 -3.812 -8.242 11.737 1.00 13.23 H new ATOM 0 HG13 VAL A 51 -3.065 -6.935 10.788 1.00 13.23 H new ATOM 0 HG21 VAL A 51 -4.257 -7.858 8.079 1.00 53.25 H new ATOM 0 HG22 VAL A 51 -2.553 -7.384 8.277 1.00 53.25 H new ATOM 0 HG23 VAL A 51 -2.960 -8.983 7.611 1.00 53.25 H new ATOM 810 N GLY A 52 -0.239 -10.301 8.541 1.00 52.24 N ATOM 811 CA GLY A 52 0.284 -11.341 7.650 1.00 33.05 C ATOM 812 C GLY A 52 -0.189 -11.221 6.201 1.00 50.35 C ATOM 813 O GLY A 52 -0.690 -12.186 5.622 1.00 25.32 O ATOM 0 H GLY A 52 0.372 -9.492 8.654 1.00 52.24 H new ATOM 0 HA2 GLY A 52 1.373 -11.306 7.669 1.00 33.05 H new ATOM 0 HA3 GLY A 52 -0.010 -12.317 8.037 1.00 33.05 H new ATOM 817 N VAL A 53 -0.026 -10.038 5.608 1.00 31.11 N ATOM 818 CA VAL A 53 -0.370 -9.814 4.194 1.00 53.22 C ATOM 819 C VAL A 53 0.798 -9.143 3.443 1.00 43.22 C ATOM 820 O VAL A 53 1.312 -9.681 2.460 1.00 22.03 O ATOM 821 CB VAL A 53 -1.643 -8.936 4.042 1.00 51.44 C ATOM 822 CG1 VAL A 53 -2.003 -8.739 2.567 1.00 75.04 C ATOM 823 CG2 VAL A 53 -2.819 -9.534 4.814 1.00 54.43 C ATOM 0 H VAL A 53 0.343 -9.214 6.083 1.00 31.11 H new ATOM 0 HA VAL A 53 -0.568 -10.794 3.760 1.00 53.22 H new ATOM 0 HB VAL A 53 -1.424 -7.957 4.468 1.00 51.44 H new ATOM 0 HG11 VAL A 53 -2.898 -8.121 2.490 1.00 75.04 H new ATOM 0 HG12 VAL A 53 -1.177 -8.247 2.053 1.00 75.04 H new ATOM 0 HG13 VAL A 53 -2.191 -9.709 2.106 1.00 75.04 H new ATOM 0 HG21 VAL A 53 -3.696 -8.899 4.690 1.00 54.43 H new ATOM 0 HG22 VAL A 53 -3.036 -10.531 4.431 1.00 54.43 H new ATOM 0 HG23 VAL A 53 -2.565 -9.599 5.872 1.00 54.43 H new ATOM 833 N LEU A 54 1.210 -7.963 3.917 1.00 2.30 N ATOM 834 CA LEU A 54 2.310 -7.207 3.291 1.00 74.02 C ATOM 835 C LEU A 54 3.611 -7.304 4.109 1.00 61.04 C ATOM 836 O LEU A 54 3.650 -7.919 5.176 1.00 73.30 O ATOM 837 CB LEU A 54 1.912 -5.731 3.116 1.00 54.23 C ATOM 838 CG LEU A 54 0.680 -5.471 2.231 1.00 73.00 C ATOM 839 CD1 LEU A 54 0.386 -3.978 2.141 1.00 51.21 C ATOM 840 CD2 LEU A 54 0.880 -6.064 0.839 1.00 71.03 C ATOM 0 H LEU A 54 0.801 -7.507 4.732 1.00 2.30 H new ATOM 0 HA LEU A 54 2.496 -7.652 2.313 1.00 74.02 H new ATOM 0 HB2 LEU A 54 1.724 -5.305 4.102 1.00 54.23 H new ATOM 0 HB3 LEU A 54 2.760 -5.193 2.693 1.00 54.23 H new ATOM 0 HG LEU A 54 -0.178 -5.961 2.691 1.00 73.00 H new ATOM 0 HD11 LEU A 54 -0.489 -3.817 1.511 1.00 51.21 H new ATOM 0 HD12 LEU A 54 0.192 -3.585 3.139 1.00 51.21 H new ATOM 0 HD13 LEU A 54 1.244 -3.464 1.709 1.00 51.21 H new ATOM 0 HD21 LEU A 54 -0.003 -5.869 0.230 1.00 71.03 H new ATOM 0 HD22 LEU A 54 1.752 -5.607 0.371 1.00 71.03 H new ATOM 0 HD23 LEU A 54 1.034 -7.140 0.921 1.00 71.03 H new ATOM 852 N GLU A 55 4.676 -6.679 3.608 1.00 44.24 N ATOM 853 CA GLU A 55 5.986 -6.709 4.271 1.00 44.10 C ATOM 854 C GLU A 55 6.662 -5.321 4.238 1.00 33.40 C ATOM 855 O GLU A 55 6.532 -4.575 3.259 1.00 63.41 O ATOM 856 CB GLU A 55 6.887 -7.771 3.614 1.00 72.50 C ATOM 857 CG GLU A 55 8.252 -7.933 4.279 1.00 24.34 C ATOM 858 CD GLU A 55 8.148 -8.276 5.758 1.00 32.04 C ATOM 859 OE1 GLU A 55 7.887 -9.451 6.087 1.00 54.52 O ATOM 860 OE2 GLU A 55 8.332 -7.372 6.599 1.00 64.11 O ATOM 0 H GLU A 55 4.660 -6.142 2.741 1.00 44.24 H new ATOM 0 HA GLU A 55 5.834 -6.976 5.317 1.00 44.10 H new ATOM 0 HB2 GLU A 55 6.371 -8.731 3.632 1.00 72.50 H new ATOM 0 HB3 GLU A 55 7.035 -7.508 2.567 1.00 72.50 H new ATOM 0 HG2 GLU A 55 8.810 -8.717 3.767 1.00 24.34 H new ATOM 0 HG3 GLU A 55 8.820 -7.010 4.163 1.00 24.34 H new ATOM 867 N LYS A 56 7.390 -4.997 5.312 1.00 21.55 N ATOM 868 CA LYS A 56 8.001 -3.670 5.495 1.00 23.01 C ATOM 869 C LYS A 56 9.418 -3.572 4.909 1.00 74.24 C ATOM 870 O LYS A 56 10.286 -4.407 5.181 1.00 13.15 O ATOM 871 CB LYS A 56 8.068 -3.323 6.996 1.00 12.44 C ATOM 872 CG LYS A 56 6.724 -2.961 7.626 1.00 23.34 C ATOM 873 CD LYS A 56 6.162 -1.655 7.066 1.00 4.04 C ATOM 874 CE LYS A 56 7.066 -0.454 7.365 1.00 63.13 C ATOM 875 NZ LYS A 56 7.155 -0.155 8.818 1.00 23.41 N ATOM 0 H LYS A 56 7.574 -5.644 6.079 1.00 21.55 H new ATOM 0 HA LYS A 56 7.367 -2.965 4.957 1.00 23.01 H new ATOM 0 HB2 LYS A 56 8.489 -4.173 7.533 1.00 12.44 H new ATOM 0 HB3 LYS A 56 8.755 -2.488 7.132 1.00 12.44 H new ATOM 0 HG2 LYS A 56 6.012 -3.767 7.449 1.00 23.34 H new ATOM 0 HG3 LYS A 56 6.842 -2.871 8.706 1.00 23.34 H new ATOM 0 HD2 LYS A 56 6.034 -1.750 5.988 1.00 4.04 H new ATOM 0 HD3 LYS A 56 5.174 -1.477 7.490 1.00 4.04 H new ATOM 0 HE2 LYS A 56 8.065 -0.650 6.976 1.00 63.13 H new ATOM 0 HE3 LYS A 56 6.686 0.422 6.840 1.00 63.13 H new ATOM 0 HZ1 LYS A 56 7.817 0.632 8.970 1.00 23.41 H new ATOM 0 HZ2 LYS A 56 6.215 0.109 9.176 1.00 23.41 H new ATOM 0 HZ3 LYS A 56 7.495 -0.997 9.325 1.00 23.41 H new ATOM 889 N VAL A 57 9.639 -2.539 4.102 1.00 50.40 N ATOM 890 CA VAL A 57 10.986 -2.118 3.712 1.00 64.14 C ATOM 891 C VAL A 57 11.200 -0.668 4.170 1.00 63.13 C ATOM 892 O VAL A 57 10.500 0.236 3.713 1.00 31.32 O ATOM 893 CB VAL A 57 11.217 -2.228 2.184 1.00 5.54 C ATOM 894 CG1 VAL A 57 12.659 -1.867 1.825 1.00 24.45 C ATOM 895 CG2 VAL A 57 10.868 -3.629 1.679 1.00 2.34 C ATOM 0 H VAL A 57 8.894 -1.970 3.700 1.00 50.40 H new ATOM 0 HA VAL A 57 11.704 -2.784 4.191 1.00 64.14 H new ATOM 0 HB VAL A 57 10.555 -1.516 1.691 1.00 5.54 H new ATOM 0 HG11 VAL A 57 12.798 -1.951 0.747 1.00 24.45 H new ATOM 0 HG12 VAL A 57 12.867 -0.844 2.139 1.00 24.45 H new ATOM 0 HG13 VAL A 57 13.342 -2.548 2.333 1.00 24.45 H new ATOM 0 HG21 VAL A 57 11.038 -3.681 0.604 1.00 2.34 H new ATOM 0 HG22 VAL A 57 11.496 -4.364 2.182 1.00 2.34 H new ATOM 0 HG23 VAL A 57 9.820 -3.842 1.891 1.00 2.34 H new ATOM 1002 N LEU A 66 8.990 1.947 1.982 1.00 13.21 N ATOM 1003 CA LEU A 66 8.925 1.073 0.805 1.00 60.51 C ATOM 1004 C LEU A 66 8.114 -0.190 1.126 1.00 51.44 C ATOM 1005 O LEU A 66 8.268 -0.793 2.192 1.00 63.21 O ATOM 1006 CB LEU A 66 10.337 0.702 0.335 1.00 21.32 C ATOM 1007 CG LEU A 66 11.196 1.878 -0.159 1.00 12.21 C ATOM 1008 CD1 LEU A 66 12.607 1.409 -0.498 1.00 24.32 C ATOM 1009 CD2 LEU A 66 10.547 2.553 -1.368 1.00 14.44 C ATOM 0 HA LEU A 66 8.425 1.610 -0.001 1.00 60.51 H new ATOM 0 HB2 LEU A 66 10.859 0.213 1.157 1.00 21.32 H new ATOM 0 HB3 LEU A 66 10.254 -0.029 -0.469 1.00 21.32 H new ATOM 0 HG LEU A 66 11.263 2.611 0.645 1.00 12.21 H new ATOM 0 HD11 LEU A 66 13.198 2.256 -0.845 1.00 24.32 H new ATOM 0 HD12 LEU A 66 13.072 0.982 0.391 1.00 24.32 H new ATOM 0 HD13 LEU A 66 12.561 0.653 -1.282 1.00 24.32 H new ATOM 0 HD21 LEU A 66 11.172 3.382 -1.701 1.00 14.44 H new ATOM 0 HD22 LEU A 66 10.443 1.829 -2.177 1.00 14.44 H new ATOM 0 HD23 LEU A 66 9.563 2.929 -1.090 1.00 14.44 H new ATOM 1021 N TRP A 67 7.252 -0.597 0.203 1.00 42.11 N ATOM 1022 CA TRP A 67 6.270 -1.647 0.489 1.00 61.21 C ATOM 1023 C TRP A 67 6.371 -2.829 -0.481 1.00 13.24 C ATOM 1024 O TRP A 67 6.646 -2.659 -1.671 1.00 75.21 O ATOM 1025 CB TRP A 67 4.862 -1.045 0.437 1.00 64.45 C ATOM 1026 CG TRP A 67 4.769 0.244 1.193 1.00 73.53 C ATOM 1027 CD1 TRP A 67 4.894 1.503 0.679 1.00 44.15 C ATOM 1028 CD2 TRP A 67 4.573 0.405 2.603 1.00 43.41 C ATOM 1029 NE1 TRP A 67 4.777 2.431 1.678 1.00 24.42 N ATOM 1030 CE2 TRP A 67 4.580 1.785 2.868 1.00 62.43 C ATOM 1031 CE3 TRP A 67 4.388 -0.483 3.665 1.00 53.33 C ATOM 1032 CZ2 TRP A 67 4.404 2.300 4.147 1.00 14.21 C ATOM 1033 CZ3 TRP A 67 4.219 0.029 4.938 1.00 52.51 C ATOM 1034 CH2 TRP A 67 4.228 1.410 5.167 1.00 71.00 C ATOM 0 H TRP A 67 7.209 -0.222 -0.745 1.00 42.11 H new ATOM 0 HA TRP A 67 6.481 -2.037 1.485 1.00 61.21 H new ATOM 0 HB2 TRP A 67 4.579 -0.876 -0.602 1.00 64.45 H new ATOM 0 HB3 TRP A 67 4.148 -1.758 0.849 1.00 64.45 H new ATOM 0 HD1 TRP A 67 5.061 1.733 -0.363 1.00 44.15 H new ATOM 0 HE1 TRP A 67 4.828 3.442 1.555 1.00 24.42 H new ATOM 0 HE3 TRP A 67 4.377 -1.549 3.495 1.00 53.33 H new ATOM 0 HZ2 TRP A 67 4.406 3.365 4.327 1.00 14.21 H new ATOM 0 HZ3 TRP A 67 4.078 -0.647 5.769 1.00 52.51 H new ATOM 0 HH2 TRP A 67 4.093 1.779 6.173 1.00 71.00 H new ATOM 1045 N ARG A 68 6.155 -4.029 0.049 1.00 23.11 N ATOM 1046 CA ARG A 68 6.097 -5.248 -0.764 1.00 72.41 C ATOM 1047 C ARG A 68 5.118 -6.262 -0.159 1.00 61.31 C ATOM 1048 O ARG A 68 4.579 -6.044 0.924 1.00 31.00 O ATOM 1049 CB ARG A 68 7.487 -5.887 -0.886 1.00 64.40 C ATOM 1050 CG ARG A 68 8.147 -6.171 0.459 1.00 72.04 C ATOM 1051 CD ARG A 68 9.192 -7.276 0.361 1.00 55.12 C ATOM 1052 NE ARG A 68 8.586 -8.556 0.001 1.00 32.31 N ATOM 1053 CZ ARG A 68 9.185 -9.710 0.107 1.00 51.24 C ATOM 1054 NH1 ARG A 68 10.401 -9.788 0.544 1.00 34.11 N ATOM 1055 NH2 ARG A 68 8.557 -10.790 -0.223 1.00 72.04 N ATOM 0 H ARG A 68 6.016 -4.188 1.047 1.00 23.11 H new ATOM 0 HA ARG A 68 5.746 -4.967 -1.757 1.00 72.41 H new ATOM 0 HB2 ARG A 68 7.402 -6.820 -1.444 1.00 64.40 H new ATOM 0 HB3 ARG A 68 8.132 -5.227 -1.466 1.00 64.40 H new ATOM 0 HG2 ARG A 68 8.616 -5.261 0.832 1.00 72.04 H new ATOM 0 HG3 ARG A 68 7.385 -6.456 1.184 1.00 72.04 H new ATOM 0 HD2 ARG A 68 9.941 -7.005 -0.383 1.00 55.12 H new ATOM 0 HD3 ARG A 68 9.711 -7.373 1.315 1.00 55.12 H new ATOM 0 HE ARG A 68 7.631 -8.547 -0.357 1.00 32.31 H new ATOM 0 HH11 ARG A 68 10.903 -8.941 0.810 1.00 34.11 H new ATOM 0 HH12 ARG A 68 10.858 -10.697 0.622 1.00 34.11 H new ATOM 0 HH21 ARG A 68 7.597 -10.738 -0.565 1.00 72.04 H new ATOM 0 HH22 ARG A 68 9.021 -11.695 -0.142 1.00 72.04 H new ATOM 1069 N LEU A 69 4.884 -7.369 -0.861 1.00 23.35 N ATOM 1070 CA LEU A 69 4.034 -8.449 -0.341 1.00 32.03 C ATOM 1071 C LEU A 69 4.770 -9.796 -0.351 1.00 4.43 C ATOM 1072 O LEU A 69 5.927 -9.883 -0.775 1.00 52.21 O ATOM 1073 CB LEU A 69 2.704 -8.526 -1.124 1.00 21.31 C ATOM 1074 CG LEU A 69 2.809 -8.582 -2.664 1.00 11.13 C ATOM 1075 CD1 LEU A 69 3.279 -9.950 -3.151 1.00 23.51 C ATOM 1076 CD2 LEU A 69 1.473 -8.213 -3.307 1.00 4.44 C ATOM 0 H LEU A 69 5.268 -7.546 -1.789 1.00 23.35 H new ATOM 0 HA LEU A 69 3.798 -8.219 0.698 1.00 32.03 H new ATOM 0 HB2 LEU A 69 2.161 -9.409 -0.787 1.00 21.31 H new ATOM 0 HB3 LEU A 69 2.100 -7.659 -0.855 1.00 21.31 H new ATOM 0 HG LEU A 69 3.559 -7.851 -2.968 1.00 11.13 H new ATOM 0 HD11 LEU A 69 3.340 -9.948 -4.239 1.00 23.51 H new ATOM 0 HD12 LEU A 69 4.262 -10.167 -2.733 1.00 23.51 H new ATOM 0 HD13 LEU A 69 2.571 -10.714 -2.829 1.00 23.51 H new ATOM 0 HD21 LEU A 69 1.567 -8.258 -4.392 1.00 4.44 H new ATOM 0 HD22 LEU A 69 0.706 -8.914 -2.980 1.00 4.44 H new ATOM 0 HD23 LEU A 69 1.192 -7.203 -3.009 1.00 4.44 H new ATOM 1088 N LEU A 70 4.105 -10.835 0.148 1.00 62.35 N ATOM 1089 CA LEU A 70 4.656 -12.193 0.127 1.00 14.02 C ATOM 1090 C LEU A 70 3.549 -13.227 -0.155 1.00 64.22 C ATOM 1091 O LEU A 70 3.025 -13.871 0.755 1.00 2.30 O ATOM 1092 CB LEU A 70 5.406 -12.519 1.440 1.00 64.23 C ATOM 1093 CG LEU A 70 4.601 -12.385 2.753 1.00 71.13 C ATOM 1094 CD1 LEU A 70 5.354 -13.032 3.912 1.00 41.23 C ATOM 1095 CD2 LEU A 70 4.299 -10.923 3.080 1.00 31.24 C ATOM 0 H LEU A 70 3.181 -10.765 0.574 1.00 62.35 H new ATOM 0 HA LEU A 70 5.383 -12.246 -0.684 1.00 14.02 H new ATOM 0 HB2 LEU A 70 5.780 -13.541 1.373 1.00 64.23 H new ATOM 0 HB3 LEU A 70 6.276 -11.865 1.506 1.00 64.23 H new ATOM 0 HG LEU A 70 3.653 -12.903 2.609 1.00 71.13 H new ATOM 0 HD11 LEU A 70 4.772 -12.928 4.828 1.00 41.23 H new ATOM 0 HD12 LEU A 70 5.510 -14.090 3.700 1.00 41.23 H new ATOM 0 HD13 LEU A 70 6.319 -12.541 4.038 1.00 41.23 H new ATOM 0 HD21 LEU A 70 3.732 -10.868 4.009 1.00 31.24 H new ATOM 0 HD22 LEU A 70 5.234 -10.375 3.192 1.00 31.24 H new ATOM 0 HD23 LEU A 70 3.715 -10.483 2.272 1.00 31.24 H new