USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 650 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 19 TYR OH : rot 180:sc= -0.233 USER MOD Set 1.2: A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 43 ASN : amide:sc= -1.13 K(o=-2.2,f=-0.81) USER MOD Set 2.2: A 47 GLN : amide:sc= -1.03 K(o=-2.2,f=0.25) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.257 X(o=-0.26,f=-0.47) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 53:sc= 0.0305 USER MOD Single : A 37 GLN : amide:sc=-0.00205 X(o=-0.002,f=-0.054) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 158:sc= -0.763 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.00082) USER MOD Single : A 57 SER OG : rot -47:sc= 0.465 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 MET CE :methyl 137:sc= -0.666 (180deg=-1.56) USER MOD Single : A 77 GLN : amide:sc= 0.23 K(o=0.23,f=-0.64) USER MOD Single : A 78 GLN : amide:sc= -0.243 K(o=-0.24,f=-1.5!) USER MOD Single : A 80 MET CE :methyl -130:sc= -1.77 (180deg=-5.16!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 THR OG1 : rot 169:sc= 0.985 USER MOD Single : A 85 GLN : amide:sc= -0.983 K(o=-0.98,f=-1.7!) USER MOD Single : A 86 ASN : amide:sc= 0.322 K(o=0.32,f=-2.4!) USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 1.115 21.307 -3.032 1.00 60.30 N ATOM 97 CA ALA A 10 0.421 20.220 -3.710 1.00 10.00 C ATOM 98 C ALA A 10 0.950 18.863 -3.255 1.00 50.42 C ATOM 99 O ALA A 10 0.216 17.875 -3.241 1.00 24.10 O ATOM 100 CB ALA A 10 0.561 20.364 -5.219 1.00 14.31 C ATOM 0 HA ALA A 10 -0.635 20.276 -3.447 1.00 10.00 H new ATOM 0 HB1 ALA A 10 0.038 19.545 -5.713 1.00 14.31 H new ATOM 0 HB2 ALA A 10 0.130 21.314 -5.535 1.00 14.31 H new ATOM 0 HB3 ALA A 10 1.616 20.336 -5.491 1.00 14.31 H new ATOM 106 N GLU A 11 2.225 18.824 -2.885 1.00 51.21 N ATOM 107 CA GLU A 11 2.851 17.587 -2.432 1.00 74.23 C ATOM 108 C GLU A 11 2.176 17.068 -1.166 1.00 1.33 C ATOM 109 O GLU A 11 1.759 15.910 -1.102 1.00 42.42 O ATOM 110 CB GLU A 11 4.343 17.809 -2.173 1.00 2.53 C ATOM 111 CG GLU A 11 5.222 17.497 -3.372 1.00 2.01 C ATOM 112 CD GLU A 11 6.131 18.653 -3.746 1.00 52.34 C ATOM 113 OE1 GLU A 11 6.979 19.032 -2.913 1.00 10.22 O ATOM 114 OE2 GLU A 11 5.993 19.176 -4.870 1.00 43.23 O ATOM 0 H GLU A 11 2.845 19.634 -2.890 1.00 51.21 H new ATOM 0 HA GLU A 11 2.733 16.841 -3.218 1.00 74.23 H new ATOM 0 HB2 GLU A 11 4.501 18.846 -1.877 1.00 2.53 H new ATOM 0 HB3 GLU A 11 4.654 17.187 -1.334 1.00 2.53 H new ATOM 0 HG2 GLU A 11 5.829 16.618 -3.154 1.00 2.01 H new ATOM 0 HG3 GLU A 11 4.591 17.245 -4.225 1.00 2.01 H new ATOM 122 N ILE A 12 2.072 17.932 -0.161 1.00 61.13 N ATOM 123 CA ILE A 12 1.446 17.561 1.102 1.00 34.12 C ATOM 124 C ILE A 12 -0.011 17.160 0.898 1.00 42.11 C ATOM 125 O ILE A 12 -0.379 15.999 1.071 1.00 10.04 O ATOM 126 CB ILE A 12 1.513 18.712 2.122 1.00 54.10 C ATOM 127 CG1 ILE A 12 2.932 18.849 2.677 1.00 70.24 C ATOM 128 CG2 ILE A 12 0.518 18.479 3.250 1.00 72.21 C ATOM 129 CD1 ILE A 12 3.163 20.138 3.434 1.00 3.42 C ATOM 0 H ILE A 12 2.413 18.893 -0.197 1.00 61.13 H new ATOM 0 HA ILE A 12 2.002 16.708 1.491 1.00 34.12 H new ATOM 0 HB ILE A 12 1.249 19.641 1.617 1.00 54.10 H new ATOM 0 HG12 ILE A 12 3.138 18.007 3.338 1.00 70.24 H new ATOM 0 HG13 ILE A 12 3.643 18.789 1.853 1.00 70.24 H new ATOM 0 HG21 ILE A 12 0.577 19.301 3.963 1.00 72.21 H new ATOM 0 HG22 ILE A 12 -0.491 18.426 2.840 1.00 72.21 H new ATOM 0 HG23 ILE A 12 0.754 17.543 3.756 1.00 72.21 H new ATOM 0 HD11 ILE A 12 4.190 20.167 3.799 1.00 3.42 H new ATOM 0 HD12 ILE A 12 2.989 20.985 2.771 1.00 3.42 H new ATOM 0 HD13 ILE A 12 2.476 20.192 4.279 1.00 3.42 H new ATOM 141 N LYS A 13 -0.839 18.132 0.526 1.00 24.35 N ATOM 142 CA LYS A 13 -2.256 17.883 0.294 1.00 42.34 C ATOM 143 C LYS A 13 -2.471 16.521 -0.358 1.00 22.32 C ATOM 144 O LYS A 13 -3.366 15.771 0.029 1.00 72.14 O ATOM 145 CB LYS A 13 -2.851 18.983 -0.589 1.00 22.52 C ATOM 146 CG LYS A 13 -2.437 18.882 -2.046 1.00 23.54 C ATOM 147 CD LYS A 13 -3.042 20.001 -2.877 1.00 0.32 C ATOM 148 CE LYS A 13 -2.533 21.364 -2.431 1.00 3.44 C ATOM 149 NZ LYS A 13 -3.598 22.162 -1.763 1.00 73.30 N ATOM 0 H LYS A 13 -0.552 19.100 0.379 1.00 24.35 H new ATOM 0 HA LYS A 13 -2.762 17.887 1.260 1.00 42.34 H new ATOM 0 HB2 LYS A 13 -3.938 18.941 -0.525 1.00 22.52 H new ATOM 0 HB3 LYS A 13 -2.546 19.955 -0.200 1.00 22.52 H new ATOM 0 HG2 LYS A 13 -1.350 18.920 -2.120 1.00 23.54 H new ATOM 0 HG3 LYS A 13 -2.750 17.919 -2.448 1.00 23.54 H new ATOM 0 HD2 LYS A 13 -2.799 19.847 -3.928 1.00 0.32 H new ATOM 0 HD3 LYS A 13 -4.128 19.972 -2.793 1.00 0.32 H new ATOM 0 HE2 LYS A 13 -1.695 21.233 -1.747 1.00 3.44 H new ATOM 0 HE3 LYS A 13 -2.157 21.912 -3.295 1.00 3.44 H new ATOM 0 HZ1 LYS A 13 -3.212 23.083 -1.474 1.00 73.30 H new ATOM 0 HZ2 LYS A 13 -4.387 22.309 -2.424 1.00 73.30 H new ATOM 0 HZ3 LYS A 13 -3.940 21.651 -0.924 1.00 73.30 H new ATOM 163 N ILE A 14 -1.641 16.208 -1.349 1.00 0.21 N ATOM 164 CA ILE A 14 -1.738 14.936 -2.053 1.00 55.04 C ATOM 165 C ILE A 14 -1.493 13.764 -1.107 1.00 50.13 C ATOM 166 O ILE A 14 -2.317 12.854 -1.006 1.00 22.01 O ATOM 167 CB ILE A 14 -0.734 14.858 -3.218 1.00 2.41 C ATOM 168 CG1 ILE A 14 -1.258 15.641 -4.424 1.00 70.52 C ATOM 169 CG2 ILE A 14 -0.471 13.408 -3.595 1.00 51.34 C ATOM 170 CD1 ILE A 14 -0.259 15.750 -5.555 1.00 22.21 C ATOM 0 H ILE A 14 -0.895 16.818 -1.682 1.00 0.21 H new ATOM 0 HA ILE A 14 -2.750 14.873 -2.452 1.00 55.04 H new ATOM 0 HB ILE A 14 0.207 15.306 -2.898 1.00 2.41 H new ATOM 0 HG12 ILE A 14 -2.163 15.159 -4.795 1.00 70.52 H new ATOM 0 HG13 ILE A 14 -1.540 16.643 -4.101 1.00 70.52 H new ATOM 0 HG21 ILE A 14 0.241 13.370 -4.420 1.00 51.34 H new ATOM 0 HG22 ILE A 14 -0.060 12.878 -2.736 1.00 51.34 H new ATOM 0 HG23 ILE A 14 -1.405 12.936 -3.900 1.00 51.34 H new ATOM 0 HD11 ILE A 14 -0.699 16.317 -6.375 1.00 22.21 H new ATOM 0 HD12 ILE A 14 0.637 16.259 -5.201 1.00 22.21 H new ATOM 0 HD13 ILE A 14 0.005 14.752 -5.905 1.00 22.21 H new ATOM 182 N ILE A 15 -0.359 13.796 -0.417 1.00 63.25 N ATOM 183 CA ILE A 15 -0.008 12.738 0.523 1.00 22.50 C ATOM 184 C ILE A 15 -1.136 12.490 1.518 1.00 51.04 C ATOM 185 O ILE A 15 -1.327 11.368 1.987 1.00 54.14 O ATOM 186 CB ILE A 15 1.280 13.078 1.297 1.00 64.25 C ATOM 187 CG1 ILE A 15 2.479 13.104 0.347 1.00 71.03 C ATOM 188 CG2 ILE A 15 1.505 12.073 2.416 1.00 40.41 C ATOM 189 CD1 ILE A 15 3.711 13.744 0.949 1.00 65.44 C ATOM 0 H ILE A 15 0.333 14.542 -0.491 1.00 63.25 H new ATOM 0 HA ILE A 15 0.159 11.835 -0.065 1.00 22.50 H new ATOM 0 HB ILE A 15 1.171 14.068 1.741 1.00 64.25 H new ATOM 0 HG12 ILE A 15 2.718 12.083 0.048 1.00 71.03 H new ATOM 0 HG13 ILE A 15 2.204 13.645 -0.558 1.00 71.03 H new ATOM 0 HG21 ILE A 15 2.419 12.326 2.954 1.00 40.41 H new ATOM 0 HG22 ILE A 15 0.660 12.099 3.104 1.00 40.41 H new ATOM 0 HG23 ILE A 15 1.598 11.073 1.993 1.00 40.41 H new ATOM 0 HD11 ILE A 15 4.522 13.728 0.221 1.00 65.44 H new ATOM 0 HD12 ILE A 15 3.489 14.776 1.222 1.00 65.44 H new ATOM 0 HD13 ILE A 15 4.011 13.190 1.838 1.00 65.44 H new ATOM 201 N ARG A 16 -1.880 13.544 1.835 1.00 0.32 N ATOM 202 CA ARG A 16 -2.990 13.442 2.774 1.00 74.42 C ATOM 203 C ARG A 16 -4.107 12.572 2.203 1.00 21.40 C ATOM 204 O ARG A 16 -4.552 11.618 2.843 1.00 24.32 O ATOM 205 CB ARG A 16 -3.534 14.832 3.110 1.00 24.21 C ATOM 206 CG ARG A 16 -3.492 15.161 4.593 1.00 61.25 C ATOM 207 CD ARG A 16 -4.458 16.282 4.942 1.00 42.14 C ATOM 208 NE ARG A 16 -3.917 17.171 5.966 1.00 73.33 N ATOM 209 CZ ARG A 16 -4.566 18.230 6.436 1.00 2.21 C ATOM 210 NH1 ARG A 16 -5.773 18.532 5.977 1.00 71.23 N ATOM 211 NH2 ARG A 16 -4.008 18.992 7.369 1.00 25.24 N ATOM 0 H ARG A 16 -1.734 14.479 1.455 1.00 0.32 H new ATOM 0 HA ARG A 16 -2.618 12.975 3.686 1.00 74.42 H new ATOM 0 HB2 ARG A 16 -2.958 15.580 2.564 1.00 24.21 H new ATOM 0 HB3 ARG A 16 -4.564 14.904 2.760 1.00 24.21 H new ATOM 0 HG2 ARG A 16 -3.741 14.271 5.171 1.00 61.25 H new ATOM 0 HG3 ARG A 16 -2.480 15.451 4.874 1.00 61.25 H new ATOM 0 HD2 ARG A 16 -4.684 16.858 4.045 1.00 42.14 H new ATOM 0 HD3 ARG A 16 -5.398 15.855 5.292 1.00 42.14 H new ATOM 0 HE ARG A 16 -2.990 16.968 6.341 1.00 73.33 H new ATOM 0 HH11 ARG A 16 -6.206 17.950 5.260 1.00 71.23 H new ATOM 0 HH12 ARG A 16 -6.268 19.346 6.341 1.00 71.23 H new ATOM 0 HH21 ARG A 16 -3.080 18.764 7.726 1.00 25.24 H new ATOM 0 HH22 ARG A 16 -4.507 19.805 7.729 1.00 25.24 H new ATOM 225 N GLU A 17 -4.555 12.907 0.997 1.00 31.24 N ATOM 226 CA GLU A 17 -5.619 12.157 0.342 1.00 35.24 C ATOM 227 C GLU A 17 -5.211 10.700 0.138 1.00 53.23 C ATOM 228 O GLU A 17 -5.965 9.784 0.467 1.00 62.32 O ATOM 229 CB GLU A 17 -5.968 12.794 -1.005 1.00 75.51 C ATOM 230 CG GLU A 17 -7.390 12.513 -1.460 1.00 42.00 C ATOM 231 CD GLU A 17 -7.444 11.603 -2.672 1.00 51.43 C ATOM 232 OE1 GLU A 17 -6.973 12.023 -3.750 1.00 43.13 O ATOM 233 OE2 GLU A 17 -7.960 10.474 -2.544 1.00 74.22 O ATOM 0 H GLU A 17 -4.197 13.693 0.454 1.00 31.24 H new ATOM 0 HA GLU A 17 -6.498 12.184 0.987 1.00 35.24 H new ATOM 0 HB2 GLU A 17 -5.824 13.872 -0.936 1.00 75.51 H new ATOM 0 HB3 GLU A 17 -5.274 12.427 -1.762 1.00 75.51 H new ATOM 0 HG2 GLU A 17 -7.946 12.056 -0.642 1.00 42.00 H new ATOM 0 HG3 GLU A 17 -7.886 13.455 -1.695 1.00 42.00 H new ATOM 241 N ALA A 18 -4.018 10.497 -0.408 1.00 14.53 N ATOM 242 CA ALA A 18 -3.511 9.152 -0.654 1.00 21.01 C ATOM 243 C ALA A 18 -3.409 8.357 0.643 1.00 43.31 C ATOM 244 O ALA A 18 -3.817 7.197 0.705 1.00 4.13 O ATOM 245 CB ALA A 18 -2.155 9.219 -1.342 1.00 61.04 C ATOM 0 H ALA A 18 -3.384 11.245 -0.689 1.00 14.53 H new ATOM 0 HA ALA A 18 -4.215 8.639 -1.309 1.00 21.01 H new ATOM 0 HB1 ALA A 18 -1.787 8.209 -1.520 1.00 61.04 H new ATOM 0 HB2 ALA A 18 -2.255 9.742 -2.293 1.00 61.04 H new ATOM 0 HB3 ALA A 18 -1.450 9.755 -0.706 1.00 61.04 H new ATOM 251 N TYR A 19 -2.862 8.987 1.676 1.00 20.11 N ATOM 252 CA TYR A 19 -2.704 8.337 2.971 1.00 4.15 C ATOM 253 C TYR A 19 -4.050 7.858 3.509 1.00 22.24 C ATOM 254 O TYR A 19 -4.180 6.722 3.965 1.00 11.53 O ATOM 255 CB TYR A 19 -2.054 9.295 3.971 1.00 42.13 C ATOM 256 CG TYR A 19 -2.286 8.912 5.415 1.00 22.33 C ATOM 257 CD1 TYR A 19 -1.449 8.008 6.056 1.00 74.13 C ATOM 258 CD2 TYR A 19 -3.341 9.454 6.137 1.00 15.23 C ATOM 259 CE1 TYR A 19 -1.657 7.654 7.376 1.00 71.33 C ATOM 260 CE2 TYR A 19 -3.556 9.107 7.457 1.00 73.33 C ATOM 261 CZ TYR A 19 -2.711 8.207 8.072 1.00 52.20 C ATOM 262 OH TYR A 19 -2.923 7.857 9.386 1.00 72.01 O ATOM 0 H TYR A 19 -2.520 9.947 1.642 1.00 20.11 H new ATOM 0 HA TYR A 19 -2.058 7.470 2.836 1.00 4.15 H new ATOM 0 HB2 TYR A 19 -0.981 9.332 3.781 1.00 42.13 H new ATOM 0 HB3 TYR A 19 -2.442 10.300 3.804 1.00 42.13 H new ATOM 0 HD1 TYR A 19 -0.622 7.574 5.514 1.00 74.13 H new ATOM 0 HD2 TYR A 19 -4.005 10.159 5.659 1.00 15.23 H new ATOM 0 HE1 TYR A 19 -0.998 6.948 7.859 1.00 71.33 H new ATOM 0 HE2 TYR A 19 -4.381 9.538 8.004 1.00 73.33 H new ATOM 0 HH TYR A 19 -3.705 8.337 9.730 1.00 72.01 H new ATOM 272 N LYS A 20 -5.047 8.733 3.450 1.00 4.22 N ATOM 273 CA LYS A 20 -6.384 8.403 3.927 1.00 73.35 C ATOM 274 C LYS A 20 -6.961 7.219 3.156 1.00 73.23 C ATOM 275 O LYS A 20 -7.174 6.144 3.717 1.00 73.02 O ATOM 276 CB LYS A 20 -7.311 9.613 3.791 1.00 35.41 C ATOM 277 CG LYS A 20 -8.511 9.568 4.720 1.00 32.54 C ATOM 278 CD LYS A 20 -9.408 10.781 4.534 1.00 22.32 C ATOM 279 CE LYS A 20 -10.621 10.450 3.680 1.00 42.44 C ATOM 280 NZ LYS A 20 -11.527 11.622 3.525 1.00 52.12 N ATOM 0 H LYS A 20 -4.954 9.677 3.076 1.00 4.22 H new ATOM 0 HA LYS A 20 -6.308 8.127 4.979 1.00 73.35 H new ATOM 0 HB2 LYS A 20 -6.741 10.521 3.991 1.00 35.41 H new ATOM 0 HB3 LYS A 20 -7.662 9.677 2.761 1.00 35.41 H new ATOM 0 HG2 LYS A 20 -9.083 8.659 4.533 1.00 32.54 H new ATOM 0 HG3 LYS A 20 -8.170 9.522 5.754 1.00 32.54 H new ATOM 0 HD2 LYS A 20 -9.736 11.146 5.508 1.00 22.32 H new ATOM 0 HD3 LYS A 20 -8.841 11.586 4.066 1.00 22.32 H new ATOM 0 HE2 LYS A 20 -10.292 10.113 2.697 1.00 42.44 H new ATOM 0 HE3 LYS A 20 -11.170 9.624 4.133 1.00 42.44 H new ATOM 0 HZ1 LYS A 20 -12.342 11.355 2.936 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 -11.861 11.928 4.461 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 -11.011 12.402 3.069 1.00 52.12 H new ATOM 294 N LYS A 21 -7.207 7.423 1.867 1.00 71.34 N ATOM 295 CA LYS A 21 -7.756 6.373 1.017 1.00 72.20 C ATOM 296 C LYS A 21 -6.933 5.093 1.133 1.00 10.32 C ATOM 297 O LYS A 21 -7.474 3.990 1.081 1.00 61.52 O ATOM 298 CB LYS A 21 -7.795 6.836 -0.442 1.00 31.13 C ATOM 299 CG LYS A 21 -8.309 8.254 -0.615 1.00 21.11 C ATOM 300 CD LYS A 21 -9.416 8.323 -1.653 1.00 4.44 C ATOM 301 CE LYS A 21 -10.360 9.484 -1.385 1.00 3.45 C ATOM 302 NZ LYS A 21 -11.092 9.899 -2.614 1.00 20.13 N ATOM 0 H LYS A 21 -7.035 8.307 1.387 1.00 71.34 H new ATOM 0 HA LYS A 21 -8.772 6.163 1.352 1.00 72.20 H new ATOM 0 HB2 LYS A 21 -6.792 6.768 -0.863 1.00 31.13 H new ATOM 0 HB3 LYS A 21 -8.428 6.157 -1.013 1.00 31.13 H new ATOM 0 HG2 LYS A 21 -8.681 8.626 0.340 1.00 21.11 H new ATOM 0 HG3 LYS A 21 -7.488 8.906 -0.914 1.00 21.11 H new ATOM 0 HD2 LYS A 21 -8.979 8.430 -2.646 1.00 4.44 H new ATOM 0 HD3 LYS A 21 -9.977 7.389 -1.651 1.00 4.44 H new ATOM 0 HE2 LYS A 21 -11.076 9.199 -0.614 1.00 3.45 H new ATOM 0 HE3 LYS A 21 -9.794 10.330 -0.996 1.00 3.45 H new ATOM 0 HZ1 LYS A 21 -11.725 10.693 -2.390 1.00 20.13 H new ATOM 0 HZ2 LYS A 21 -10.410 10.195 -3.341 1.00 20.13 H new ATOM 0 HZ3 LYS A 21 -11.653 9.099 -2.971 1.00 20.13 H new ATOM 316 N ALA A 22 -5.623 5.251 1.293 1.00 64.41 N ATOM 317 CA ALA A 22 -4.727 4.109 1.419 1.00 34.23 C ATOM 318 C ALA A 22 -4.996 3.340 2.710 1.00 61.12 C ATOM 319 O ALA A 22 -4.943 2.110 2.733 1.00 40.34 O ATOM 320 CB ALA A 22 -3.276 4.567 1.369 1.00 51.31 C ATOM 0 H ALA A 22 -5.159 6.158 1.338 1.00 64.41 H new ATOM 0 HA ALA A 22 -4.914 3.438 0.580 1.00 34.23 H new ATOM 0 HB1 ALA A 22 -2.618 3.703 1.464 1.00 51.31 H new ATOM 0 HB2 ALA A 22 -3.084 5.066 0.419 1.00 51.31 H new ATOM 0 HB3 ALA A 22 -3.085 5.261 2.188 1.00 51.31 H new ATOM 326 N PHE A 23 -5.283 4.073 3.780 1.00 62.44 N ATOM 327 CA PHE A 23 -5.559 3.460 5.074 1.00 72.14 C ATOM 328 C PHE A 23 -7.046 3.149 5.223 1.00 11.13 C ATOM 329 O PHE A 23 -7.448 2.395 6.110 1.00 41.35 O ATOM 330 CB PHE A 23 -5.105 4.383 6.206 1.00 1.54 C ATOM 331 CG PHE A 23 -3.948 3.838 6.996 1.00 44.10 C ATOM 332 CD1 PHE A 23 -2.657 3.916 6.500 1.00 24.32 C ATOM 333 CD2 PHE A 23 -4.153 3.249 8.233 1.00 21.22 C ATOM 334 CE1 PHE A 23 -1.591 3.415 7.224 1.00 0.35 C ATOM 335 CE2 PHE A 23 -3.091 2.747 8.961 1.00 62.11 C ATOM 336 CZ PHE A 23 -1.808 2.831 8.456 1.00 72.01 C ATOM 0 H PHE A 23 -5.331 5.092 3.777 1.00 62.44 H new ATOM 0 HA PHE A 23 -5.002 2.525 5.131 1.00 72.14 H new ATOM 0 HB2 PHE A 23 -4.825 5.349 5.786 1.00 1.54 H new ATOM 0 HB3 PHE A 23 -5.944 4.559 6.879 1.00 1.54 H new ATOM 0 HD1 PHE A 23 -2.481 4.373 5.537 1.00 24.32 H new ATOM 0 HD2 PHE A 23 -5.154 3.181 8.633 1.00 21.22 H new ATOM 0 HE1 PHE A 23 -0.589 3.480 6.826 1.00 0.35 H new ATOM 0 HE2 PHE A 23 -3.264 2.289 9.924 1.00 62.11 H new ATOM 0 HZ PHE A 23 -0.976 2.441 9.024 1.00 72.01 H new ATOM 346 N LEU A 24 -7.856 3.734 4.348 1.00 43.35 N ATOM 347 CA LEU A 24 -9.299 3.520 4.381 1.00 1.41 C ATOM 348 C LEU A 24 -9.657 2.137 3.849 1.00 61.15 C ATOM 349 O LEU A 24 -10.367 1.373 4.503 1.00 72.12 O ATOM 350 CB LEU A 24 -10.012 4.595 3.559 1.00 4.12 C ATOM 351 CG LEU A 24 -11.062 4.095 2.566 1.00 43.34 C ATOM 352 CD1 LEU A 24 -12.189 3.379 3.296 1.00 24.11 C ATOM 353 CD2 LEU A 24 -11.608 5.250 1.740 1.00 64.05 C ATOM 0 H LEU A 24 -7.539 4.360 3.607 1.00 43.35 H new ATOM 0 HA LEU A 24 -9.628 3.586 5.418 1.00 1.41 H new ATOM 0 HB2 LEU A 24 -10.494 5.290 4.247 1.00 4.12 H new ATOM 0 HB3 LEU A 24 -9.261 5.161 3.008 1.00 4.12 H new ATOM 0 HG LEU A 24 -10.586 3.385 1.890 1.00 43.34 H new ATOM 0 HD11 LEU A 24 -12.927 3.030 2.573 1.00 24.11 H new ATOM 0 HD12 LEU A 24 -11.785 2.527 3.842 1.00 24.11 H new ATOM 0 HD13 LEU A 24 -12.664 4.067 3.996 1.00 24.11 H new ATOM 0 HD21 LEU A 24 -12.354 4.875 1.039 1.00 64.05 H new ATOM 0 HD22 LEU A 24 -12.068 5.985 2.401 1.00 64.05 H new ATOM 0 HD23 LEU A 24 -10.794 5.719 1.187 1.00 64.05 H new ATOM 365 N PHE A 25 -9.159 1.819 2.659 1.00 52.53 N ATOM 366 CA PHE A 25 -9.425 0.527 2.039 1.00 61.35 C ATOM 367 C PHE A 25 -8.827 -0.607 2.867 1.00 71.12 C ATOM 368 O PHE A 25 -9.374 -1.710 2.919 1.00 50.31 O ATOM 369 CB PHE A 25 -8.857 0.491 0.619 1.00 22.30 C ATOM 370 CG PHE A 25 -9.740 1.156 -0.398 1.00 15.12 C ATOM 371 CD1 PHE A 25 -11.087 0.839 -0.478 1.00 14.03 C ATOM 372 CD2 PHE A 25 -9.225 2.098 -1.272 1.00 65.42 C ATOM 373 CE1 PHE A 25 -11.901 1.449 -1.411 1.00 51.33 C ATOM 374 CE2 PHE A 25 -10.034 2.712 -2.210 1.00 74.41 C ATOM 375 CZ PHE A 25 -11.375 2.388 -2.278 1.00 71.41 C ATOM 0 H PHE A 25 -8.569 2.439 2.105 1.00 52.53 H new ATOM 0 HA PHE A 25 -10.505 0.390 1.994 1.00 61.35 H new ATOM 0 HB2 PHE A 25 -7.881 0.977 0.614 1.00 22.30 H new ATOM 0 HB3 PHE A 25 -8.697 -0.547 0.326 1.00 22.30 H new ATOM 0 HD1 PHE A 25 -11.504 0.107 0.197 1.00 14.03 H new ATOM 0 HD2 PHE A 25 -8.178 2.357 -1.220 1.00 65.42 H new ATOM 0 HE1 PHE A 25 -12.949 1.193 -1.464 1.00 51.33 H new ATOM 0 HE2 PHE A 25 -9.619 3.443 -2.888 1.00 74.41 H new ATOM 0 HZ PHE A 25 -12.011 2.867 -3.007 1.00 71.41 H new ATOM 385 N VAL A 26 -7.699 -0.329 3.512 1.00 54.41 N ATOM 386 CA VAL A 26 -7.026 -1.323 4.340 1.00 63.50 C ATOM 387 C VAL A 26 -7.916 -1.776 5.491 1.00 61.31 C ATOM 388 O VAL A 26 -8.109 -2.972 5.707 1.00 64.43 O ATOM 389 CB VAL A 26 -5.705 -0.777 4.911 1.00 71.12 C ATOM 390 CG1 VAL A 26 -5.316 -1.530 6.174 1.00 14.25 C ATOM 391 CG2 VAL A 26 -4.598 -0.861 3.870 1.00 3.50 C ATOM 0 H VAL A 26 -7.231 0.577 3.477 1.00 54.41 H new ATOM 0 HA VAL A 26 -6.810 -2.175 3.696 1.00 63.50 H new ATOM 0 HB VAL A 26 -5.850 0.272 5.171 1.00 71.12 H new ATOM 0 HG11 VAL A 26 -4.380 -1.130 6.563 1.00 14.25 H new ATOM 0 HG12 VAL A 26 -6.099 -1.413 6.923 1.00 14.25 H new ATOM 0 HG13 VAL A 26 -5.190 -2.588 5.943 1.00 14.25 H new ATOM 0 HG21 VAL A 26 -3.672 -0.471 4.292 1.00 3.50 H new ATOM 0 HG22 VAL A 26 -4.453 -1.901 3.576 1.00 3.50 H new ATOM 0 HG23 VAL A 26 -4.875 -0.272 2.996 1.00 3.50 H new ATOM 401 N ASN A 27 -8.458 -0.811 6.227 1.00 3.25 N ATOM 402 CA ASN A 27 -9.329 -1.110 7.358 1.00 20.42 C ATOM 403 C ASN A 27 -10.474 -2.025 6.936 1.00 45.24 C ATOM 404 O ASN A 27 -11.022 -2.768 7.749 1.00 53.33 O ATOM 405 CB ASN A 27 -9.889 0.184 7.953 1.00 44.23 C ATOM 406 CG ASN A 27 -10.446 -0.016 9.349 1.00 13.14 C ATOM 407 OD1 ASN A 27 -10.606 -1.146 9.811 1.00 63.44 O ATOM 408 ND2 ASN A 27 -10.746 1.085 10.029 1.00 33.21 N ATOM 0 H ASN A 27 -8.309 0.184 6.061 1.00 3.25 H new ATOM 0 HA ASN A 27 -8.736 -1.624 8.115 1.00 20.42 H new ATOM 0 HB2 ASN A 27 -9.102 0.937 7.983 1.00 44.23 H new ATOM 0 HB3 ASN A 27 -10.674 0.570 7.303 1.00 44.23 H new ATOM 0 HD21 ASN A 27 -11.125 1.014 10.973 1.00 33.21 H new ATOM 0 HD22 ASN A 27 -10.597 2.002 9.607 1.00 33.21 H new ATOM 415 N LYS A 28 -10.828 -1.968 5.656 1.00 62.03 N ATOM 416 CA LYS A 28 -11.906 -2.793 5.122 1.00 51.53 C ATOM 417 C LYS A 28 -11.438 -4.230 4.912 1.00 51.34 C ATOM 418 O LYS A 28 -12.093 -5.176 5.348 1.00 2.40 O ATOM 419 CB LYS A 28 -12.414 -2.213 3.801 1.00 1.21 C ATOM 420 CG LYS A 28 -13.676 -1.379 3.948 1.00 3.01 C ATOM 421 CD LYS A 28 -13.417 0.085 3.632 1.00 4.14 C ATOM 422 CE LYS A 28 -14.621 0.733 2.966 1.00 64.40 C ATOM 423 NZ LYS A 28 -15.409 1.556 3.924 1.00 50.44 N ATOM 0 H LYS A 28 -10.384 -1.359 4.969 1.00 62.03 H new ATOM 0 HA LYS A 28 -12.720 -2.796 5.847 1.00 51.53 H new ATOM 0 HB2 LYS A 28 -11.631 -1.597 3.359 1.00 1.21 H new ATOM 0 HB3 LYS A 28 -12.607 -3.030 3.106 1.00 1.21 H new ATOM 0 HG2 LYS A 28 -14.448 -1.765 3.282 1.00 3.01 H new ATOM 0 HG3 LYS A 28 -14.057 -1.471 4.965 1.00 3.01 H new ATOM 0 HD2 LYS A 28 -13.177 0.620 4.551 1.00 4.14 H new ATOM 0 HD3 LYS A 28 -12.549 0.169 2.978 1.00 4.14 H new ATOM 0 HE2 LYS A 28 -14.285 1.360 2.140 1.00 64.40 H new ATOM 0 HE3 LYS A 28 -15.260 -0.040 2.540 1.00 64.40 H new ATOM 0 HZ1 LYS A 28 -16.221 1.980 3.431 1.00 50.44 H new ATOM 0 HZ2 LYS A 28 -15.751 0.954 4.700 1.00 50.44 H new ATOM 0 HZ3 LYS A 28 -14.806 2.310 4.311 1.00 50.44 H new ATOM 437 N GLY A 29 -10.301 -4.385 4.241 1.00 75.33 N ATOM 438 CA GLY A 29 -9.764 -5.709 3.987 1.00 52.34 C ATOM 439 C GLY A 29 -9.723 -6.569 5.236 1.00 43.20 C ATOM 440 O GLY A 29 -10.022 -7.761 5.188 1.00 70.25 O ATOM 0 H GLY A 29 -9.742 -3.617 3.869 1.00 75.33 H new ATOM 0 HA2 GLY A 29 -10.371 -6.204 3.229 1.00 52.34 H new ATOM 0 HA3 GLY A 29 -8.757 -5.617 3.580 1.00 52.34 H new ATOM 444 N LEU A 30 -9.348 -5.962 6.356 1.00 2.51 N ATOM 445 CA LEU A 30 -9.266 -6.678 7.624 1.00 73.23 C ATOM 446 C LEU A 30 -10.642 -7.166 8.065 1.00 43.32 C ATOM 447 O LEU A 30 -10.783 -8.268 8.591 1.00 1.21 O ATOM 448 CB LEU A 30 -8.661 -5.779 8.703 1.00 42.12 C ATOM 449 CG LEU A 30 -7.149 -5.564 8.628 1.00 65.23 C ATOM 450 CD1 LEU A 30 -6.722 -4.448 9.567 1.00 24.43 C ATOM 451 CD2 LEU A 30 -6.410 -6.853 8.958 1.00 34.34 C ATOM 0 H LEU A 30 -9.096 -4.975 6.412 1.00 2.51 H new ATOM 0 HA LEU A 30 -8.622 -7.546 7.481 1.00 73.23 H new ATOM 0 HB2 LEU A 30 -9.149 -4.806 8.652 1.00 42.12 H new ATOM 0 HB3 LEU A 30 -8.899 -6.205 9.678 1.00 42.12 H new ATOM 0 HG LEU A 30 -6.893 -5.272 7.610 1.00 65.23 H new ATOM 0 HD11 LEU A 30 -5.643 -4.309 9.500 1.00 24.43 H new ATOM 0 HD12 LEU A 30 -7.225 -3.523 9.285 1.00 24.43 H new ATOM 0 HD13 LEU A 30 -6.991 -4.710 10.590 1.00 24.43 H new ATOM 0 HD21 LEU A 30 -5.335 -6.681 8.900 1.00 34.34 H new ATOM 0 HD22 LEU A 30 -6.672 -7.175 9.966 1.00 34.34 H new ATOM 0 HD23 LEU A 30 -6.693 -7.627 8.245 1.00 34.34 H new ATOM 463 N ASN A 31 -11.656 -6.335 7.843 1.00 61.34 N ATOM 464 CA ASN A 31 -13.024 -6.683 8.216 1.00 44.20 C ATOM 465 C ASN A 31 -13.543 -7.840 7.367 1.00 24.34 C ATOM 466 O ASN A 31 -13.787 -8.935 7.873 1.00 65.33 O ATOM 467 CB ASN A 31 -13.941 -5.468 8.058 1.00 63.14 C ATOM 468 CG ASN A 31 -15.157 -5.541 8.961 1.00 63.34 C ATOM 469 OD1 ASN A 31 -15.051 -5.378 10.176 1.00 34.23 O ATOM 470 ND2 ASN A 31 -16.320 -5.787 8.369 1.00 62.01 N ATOM 0 H ASN A 31 -11.557 -5.418 7.408 1.00 61.34 H new ATOM 0 HA ASN A 31 -13.021 -6.996 9.260 1.00 44.20 H new ATOM 0 HB2 ASN A 31 -13.380 -4.561 8.282 1.00 63.14 H new ATOM 0 HB3 ASN A 31 -14.266 -5.394 7.020 1.00 63.14 H new ATOM 0 HD21 ASN A 31 -17.173 -5.847 8.925 1.00 62.01 H new ATOM 0 HD22 ASN A 31 -16.361 -5.915 7.358 1.00 62.01 H new ATOM 477 N THR A 32 -13.706 -7.589 6.071 1.00 52.43 N ATOM 478 CA THR A 32 -14.197 -8.609 5.153 1.00 2.22 C ATOM 479 C THR A 32 -13.591 -9.971 5.468 1.00 42.42 C ATOM 480 O THR A 32 -14.309 -10.955 5.643 1.00 4.30 O ATOM 481 CB THR A 32 -13.878 -8.245 3.689 1.00 14.51 C ATOM 482 OG1 THR A 32 -12.705 -7.426 3.631 1.00 14.22 O ATOM 483 CG2 THR A 32 -15.048 -7.511 3.048 1.00 64.53 C ATOM 0 H THR A 32 -13.505 -6.689 5.635 1.00 52.43 H new ATOM 0 HA THR A 32 -15.278 -8.657 5.283 1.00 2.22 H new ATOM 0 HB THR A 32 -13.702 -9.169 3.138 1.00 14.51 H new ATOM 0 HG1 THR A 32 -11.973 -7.868 4.110 1.00 14.22 H new ATOM 0 HG21 THR A 32 -14.801 -7.264 2.016 1.00 64.53 H new ATOM 0 HG22 THR A 32 -15.932 -8.149 3.067 1.00 64.53 H new ATOM 0 HG23 THR A 32 -15.250 -6.594 3.602 1.00 64.53 H new ATOM 491 N ASP A 33 -12.265 -10.020 5.541 1.00 61.13 N ATOM 492 CA ASP A 33 -11.561 -11.264 5.839 1.00 42.43 C ATOM 493 C ASP A 33 -12.244 -12.015 6.978 1.00 2.20 C ATOM 494 O ASP A 33 -12.492 -13.216 6.880 1.00 64.10 O ATOM 495 CB ASP A 33 -10.104 -10.975 6.204 1.00 43.35 C ATOM 496 CG ASP A 33 -9.214 -12.189 6.030 1.00 21.54 C ATOM 497 OD1 ASP A 33 -9.311 -12.852 4.976 1.00 34.40 O ATOM 498 OD2 ASP A 33 -8.418 -12.476 6.949 1.00 33.03 O ATOM 0 H ASP A 33 -11.656 -9.214 5.398 1.00 61.13 H new ATOM 0 HA ASP A 33 -11.587 -11.890 4.947 1.00 42.43 H new ATOM 0 HB2 ASP A 33 -9.731 -10.162 5.582 1.00 43.35 H new ATOM 0 HB3 ASP A 33 -10.052 -10.635 7.238 1.00 43.35 H new ATOM 504 N GLU A 34 -12.545 -11.299 8.057 1.00 24.22 N ATOM 505 CA GLU A 34 -13.195 -11.899 9.214 1.00 44.44 C ATOM 506 C GLU A 34 -14.605 -12.368 8.863 1.00 50.52 C ATOM 507 O GLU A 34 -15.058 -13.414 9.330 1.00 5.21 O ATOM 508 CB GLU A 34 -13.254 -10.900 10.372 1.00 23.22 C ATOM 509 CG GLU A 34 -12.082 -11.015 11.334 1.00 62.00 C ATOM 510 CD GLU A 34 -12.157 -12.261 12.196 1.00 65.32 C ATOM 511 OE1 GLU A 34 -12.308 -12.121 13.427 1.00 72.31 O ATOM 512 OE2 GLU A 34 -12.064 -13.375 11.638 1.00 32.23 O ATOM 0 H GLU A 34 -12.349 -10.303 8.153 1.00 24.22 H new ATOM 0 HA GLU A 34 -12.606 -12.764 9.520 1.00 44.44 H new ATOM 0 HB2 GLU A 34 -13.283 -9.888 9.967 1.00 23.22 H new ATOM 0 HB3 GLU A 34 -14.182 -11.050 10.923 1.00 23.22 H new ATOM 0 HG2 GLU A 34 -11.151 -11.025 10.767 1.00 62.00 H new ATOM 0 HG3 GLU A 34 -12.055 -10.134 11.976 1.00 62.00 H new ATOM 520 N LEU A 35 -15.293 -11.587 8.038 1.00 54.14 N ATOM 521 CA LEU A 35 -16.652 -11.920 7.623 1.00 23.43 C ATOM 522 C LEU A 35 -16.663 -13.167 6.745 1.00 33.35 C ATOM 523 O LEU A 35 -17.667 -13.875 6.667 1.00 3.24 O ATOM 524 CB LEU A 35 -17.278 -10.747 6.867 1.00 12.43 C ATOM 525 CG LEU A 35 -17.965 -9.685 7.727 1.00 34.02 C ATOM 526 CD1 LEU A 35 -17.052 -9.243 8.860 1.00 33.13 C ATOM 527 CD2 LEU A 35 -18.378 -8.493 6.876 1.00 22.45 C ATOM 0 H LEU A 35 -14.933 -10.718 7.643 1.00 54.14 H new ATOM 0 HA LEU A 35 -17.239 -12.122 8.519 1.00 23.43 H new ATOM 0 HB2 LEU A 35 -16.499 -10.262 6.279 1.00 12.43 H new ATOM 0 HB3 LEU A 35 -18.009 -11.143 6.162 1.00 12.43 H new ATOM 0 HG LEU A 35 -18.863 -10.123 8.162 1.00 34.02 H new ATOM 0 HD11 LEU A 35 -17.558 -8.487 9.461 1.00 33.13 H new ATOM 0 HD12 LEU A 35 -16.808 -10.101 9.486 1.00 33.13 H new ATOM 0 HD13 LEU A 35 -16.135 -8.823 8.446 1.00 33.13 H new ATOM 0 HD21 LEU A 35 -18.865 -7.748 7.505 1.00 22.45 H new ATOM 0 HD22 LEU A 35 -17.495 -8.054 6.411 1.00 22.45 H new ATOM 0 HD23 LEU A 35 -19.070 -8.822 6.101 1.00 22.45 H new ATOM 539 N GLY A 36 -15.537 -13.434 6.089 1.00 2.40 N ATOM 540 CA GLY A 36 -15.438 -14.596 5.228 1.00 73.24 C ATOM 541 C GLY A 36 -15.473 -14.234 3.757 1.00 51.52 C ATOM 542 O GLY A 36 -15.725 -15.088 2.906 1.00 11.10 O ATOM 0 H GLY A 36 -14.692 -12.865 6.139 1.00 2.40 H new ATOM 0 HA2 GLY A 36 -14.512 -15.128 5.446 1.00 73.24 H new ATOM 0 HA3 GLY A 36 -16.258 -15.279 5.450 1.00 73.24 H new ATOM 546 N GLN A 37 -15.223 -12.964 3.455 1.00 14.10 N ATOM 547 CA GLN A 37 -15.231 -12.491 2.076 1.00 52.40 C ATOM 548 C GLN A 37 -13.821 -12.487 1.495 1.00 40.31 C ATOM 549 O GLN A 37 -13.114 -11.482 1.558 1.00 1.03 O ATOM 550 CB GLN A 37 -15.831 -11.085 2.000 1.00 35.01 C ATOM 551 CG GLN A 37 -17.141 -10.942 2.755 1.00 14.12 C ATOM 552 CD GLN A 37 -18.247 -10.353 1.901 1.00 0.11 C ATOM 553 OE1 GLN A 37 -18.138 -9.228 1.414 1.00 0.21 O ATOM 554 NE2 GLN A 37 -19.319 -11.114 1.713 1.00 2.22 N ATOM 0 H GLN A 37 -15.012 -12.244 4.147 1.00 14.10 H new ATOM 0 HA GLN A 37 -15.845 -13.172 1.488 1.00 52.40 H new ATOM 0 HB2 GLN A 37 -15.111 -10.370 2.399 1.00 35.01 H new ATOM 0 HB3 GLN A 37 -15.994 -10.824 0.954 1.00 35.01 H new ATOM 0 HG2 GLN A 37 -17.453 -11.920 3.122 1.00 14.12 H new ATOM 0 HG3 GLN A 37 -16.985 -10.308 3.628 1.00 14.12 H new ATOM 0 HE21 GLN A 37 -19.367 -12.041 2.136 1.00 2.22 H new ATOM 0 HE22 GLN A 37 -20.094 -10.772 1.146 1.00 2.22 H new ATOM 563 N LYS A 38 -13.418 -13.618 0.926 1.00 1.32 N ATOM 564 CA LYS A 38 -12.093 -13.746 0.332 1.00 31.41 C ATOM 565 C LYS A 38 -11.960 -12.853 -0.898 1.00 42.34 C ATOM 566 O LYS A 38 -10.999 -12.097 -1.026 1.00 1.35 O ATOM 567 CB LYS A 38 -11.822 -15.203 -0.050 1.00 21.34 C ATOM 568 CG LYS A 38 -12.363 -16.206 0.953 1.00 51.12 C ATOM 569 CD LYS A 38 -11.959 -15.848 2.374 1.00 44.02 C ATOM 570 CE LYS A 38 -11.787 -17.090 3.234 1.00 41.14 C ATOM 571 NZ LYS A 38 -10.761 -16.892 4.295 1.00 0.11 N ATOM 0 H LYS A 38 -13.991 -14.460 0.864 1.00 1.32 H new ATOM 0 HA LYS A 38 -11.358 -13.428 1.071 1.00 31.41 H new ATOM 0 HB2 LYS A 38 -12.265 -15.402 -1.026 1.00 21.34 H new ATOM 0 HB3 LYS A 38 -10.747 -15.349 -0.153 1.00 21.34 H new ATOM 0 HG2 LYS A 38 -13.450 -16.243 0.881 1.00 51.12 H new ATOM 0 HG3 LYS A 38 -11.993 -17.202 0.709 1.00 51.12 H new ATOM 0 HD2 LYS A 38 -11.026 -15.284 2.357 1.00 44.02 H new ATOM 0 HD3 LYS A 38 -12.716 -15.200 2.816 1.00 44.02 H new ATOM 0 HE2 LYS A 38 -12.741 -17.348 3.695 1.00 41.14 H new ATOM 0 HE3 LYS A 38 -11.500 -17.931 2.603 1.00 41.14 H new ATOM 0 HZ1 LYS A 38 -10.673 -17.761 4.860 1.00 0.11 H new ATOM 0 HZ2 LYS A 38 -9.845 -16.671 3.855 1.00 0.11 H new ATOM 0 HZ3 LYS A 38 -11.047 -16.106 4.912 1.00 0.11 H new ATOM 585 N GLU A 39 -12.932 -12.948 -1.801 1.00 1.04 N ATOM 586 CA GLU A 39 -12.921 -12.148 -3.019 1.00 65.14 C ATOM 587 C GLU A 39 -12.811 -10.662 -2.694 1.00 3.31 C ATOM 588 O GLU A 39 -11.842 -10.005 -3.072 1.00 62.15 O ATOM 589 CB GLU A 39 -14.190 -12.409 -3.837 1.00 20.22 C ATOM 590 CG GLU A 39 -14.674 -13.847 -3.766 1.00 50.10 C ATOM 591 CD GLU A 39 -15.133 -14.376 -5.111 1.00 64.14 C ATOM 592 OE1 GLU A 39 -15.838 -13.637 -5.829 1.00 72.10 O ATOM 593 OE2 GLU A 39 -14.787 -15.527 -5.445 1.00 64.32 O ATOM 0 H GLU A 39 -13.735 -13.570 -1.711 1.00 1.04 H new ATOM 0 HA GLU A 39 -12.050 -12.439 -3.606 1.00 65.14 H new ATOM 0 HB2 GLU A 39 -14.983 -11.750 -3.483 1.00 20.22 H new ATOM 0 HB3 GLU A 39 -14.001 -12.149 -4.879 1.00 20.22 H new ATOM 0 HG2 GLU A 39 -13.871 -14.478 -3.387 1.00 50.10 H new ATOM 0 HG3 GLU A 39 -15.496 -13.915 -3.054 1.00 50.10 H new ATOM 601 N GLU A 40 -13.810 -10.139 -1.991 1.00 34.03 N ATOM 602 CA GLU A 40 -13.825 -8.730 -1.615 1.00 72.25 C ATOM 603 C GLU A 40 -12.550 -8.354 -0.866 1.00 24.30 C ATOM 604 O GLU A 40 -11.909 -7.350 -1.176 1.00 4.43 O ATOM 605 CB GLU A 40 -15.048 -8.423 -0.750 1.00 11.40 C ATOM 606 CG GLU A 40 -16.231 -7.884 -1.536 1.00 63.25 C ATOM 607 CD GLU A 40 -16.338 -8.495 -2.920 1.00 70.32 C ATOM 608 OE1 GLU A 40 -16.428 -7.728 -3.901 1.00 2.24 O ATOM 609 OE2 GLU A 40 -16.331 -9.740 -3.021 1.00 4.01 O ATOM 0 H GLU A 40 -14.620 -10.670 -1.670 1.00 34.03 H new ATOM 0 HA GLU A 40 -13.878 -8.137 -2.528 1.00 72.25 H new ATOM 0 HB2 GLU A 40 -15.352 -9.332 -0.230 1.00 11.40 H new ATOM 0 HB3 GLU A 40 -14.769 -7.697 0.014 1.00 11.40 H new ATOM 0 HG2 GLU A 40 -17.150 -8.081 -0.984 1.00 63.25 H new ATOM 0 HG3 GLU A 40 -16.140 -6.802 -1.627 1.00 63.25 H new ATOM 617 N ALA A 41 -12.189 -9.166 0.122 1.00 41.33 N ATOM 618 CA ALA A 41 -10.992 -8.919 0.916 1.00 23.54 C ATOM 619 C ALA A 41 -9.769 -8.739 0.022 1.00 61.02 C ATOM 620 O ALA A 41 -9.139 -7.683 0.019 1.00 1.42 O ATOM 621 CB ALA A 41 -10.766 -10.058 1.898 1.00 15.13 C ATOM 0 H ALA A 41 -12.709 -10.001 0.392 1.00 41.33 H new ATOM 0 HA ALA A 41 -11.141 -7.996 1.476 1.00 23.54 H new ATOM 0 HB1 ALA A 41 -9.869 -9.860 2.484 1.00 15.13 H new ATOM 0 HB2 ALA A 41 -11.624 -10.139 2.565 1.00 15.13 H new ATOM 0 HB3 ALA A 41 -10.643 -10.992 1.350 1.00 15.13 H new ATOM 627 N LYS A 42 -9.438 -9.779 -0.737 1.00 74.42 N ATOM 628 CA LYS A 42 -8.292 -9.738 -1.636 1.00 12.14 C ATOM 629 C LYS A 42 -8.268 -8.433 -2.429 1.00 75.23 C ATOM 630 O LYS A 42 -7.229 -7.787 -2.545 1.00 2.01 O ATOM 631 CB LYS A 42 -8.327 -10.928 -2.596 1.00 34.54 C ATOM 632 CG LYS A 42 -7.857 -12.230 -1.967 1.00 2.14 C ATOM 633 CD LYS A 42 -7.639 -13.309 -3.015 1.00 35.15 C ATOM 634 CE LYS A 42 -8.739 -14.358 -2.973 1.00 14.43 C ATOM 635 NZ LYS A 42 -9.116 -14.822 -4.336 1.00 25.11 N ATOM 0 H LYS A 42 -9.949 -10.662 -0.747 1.00 74.42 H new ATOM 0 HA LYS A 42 -7.387 -9.793 -1.031 1.00 12.14 H new ATOM 0 HB2 LYS A 42 -9.345 -11.058 -2.963 1.00 34.54 H new ATOM 0 HB3 LYS A 42 -7.702 -10.705 -3.461 1.00 34.54 H new ATOM 0 HG2 LYS A 42 -6.929 -12.058 -1.422 1.00 2.14 H new ATOM 0 HG3 LYS A 42 -8.594 -12.571 -1.240 1.00 2.14 H new ATOM 0 HD2 LYS A 42 -7.606 -12.854 -4.005 1.00 35.15 H new ATOM 0 HD3 LYS A 42 -6.673 -13.787 -2.851 1.00 35.15 H new ATOM 0 HE2 LYS A 42 -8.406 -15.209 -2.379 1.00 14.43 H new ATOM 0 HE3 LYS A 42 -9.616 -13.945 -2.475 1.00 14.43 H new ATOM 0 HZ1 LYS A 42 -9.868 -15.536 -4.264 1.00 25.11 H new ATOM 0 HZ2 LYS A 42 -9.458 -14.015 -4.895 1.00 25.11 H new ATOM 0 HZ3 LYS A 42 -8.286 -15.240 -4.802 1.00 25.11 H new ATOM 649 N ASN A 43 -9.422 -8.055 -2.969 1.00 43.41 N ATOM 650 CA ASN A 43 -9.535 -6.827 -3.748 1.00 22.42 C ATOM 651 C ASN A 43 -9.111 -5.618 -2.922 1.00 10.34 C ATOM 652 O ASN A 43 -8.200 -4.880 -3.302 1.00 12.10 O ATOM 653 CB ASN A 43 -10.970 -6.644 -4.244 1.00 44.31 C ATOM 654 CG ASN A 43 -11.211 -5.259 -4.815 1.00 53.52 C ATOM 655 OD1 ASN A 43 -10.500 -4.813 -5.715 1.00 14.11 O ATOM 656 ND2 ASN A 43 -12.219 -4.571 -4.290 1.00 14.55 N ATOM 0 H ASN A 43 -10.292 -8.581 -2.882 1.00 43.41 H new ATOM 0 HA ASN A 43 -8.869 -6.908 -4.607 1.00 22.42 H new ATOM 0 HB2 ASN A 43 -11.186 -7.392 -5.007 1.00 44.31 H new ATOM 0 HB3 ASN A 43 -11.662 -6.820 -3.420 1.00 44.31 H new ATOM 0 HD21 ASN A 43 -12.429 -3.633 -4.632 1.00 14.55 H new ATOM 0 HD22 ASN A 43 -12.783 -4.980 -3.545 1.00 14.55 H new ATOM 663 N TYR A 44 -9.777 -5.418 -1.790 1.00 24.51 N ATOM 664 CA TYR A 44 -9.471 -4.297 -0.910 1.00 65.24 C ATOM 665 C TYR A 44 -7.965 -4.089 -0.795 1.00 23.31 C ATOM 666 O TYR A 44 -7.444 -3.029 -1.139 1.00 22.42 O ATOM 667 CB TYR A 44 -10.073 -4.530 0.476 1.00 21.44 C ATOM 668 CG TYR A 44 -11.495 -4.035 0.611 1.00 0.12 C ATOM 669 CD1 TYR A 44 -11.773 -2.675 0.695 1.00 71.21 C ATOM 670 CD2 TYR A 44 -12.560 -4.925 0.655 1.00 54.22 C ATOM 671 CE1 TYR A 44 -13.070 -2.218 0.819 1.00 34.23 C ATOM 672 CE2 TYR A 44 -13.861 -4.476 0.778 1.00 41.44 C ATOM 673 CZ TYR A 44 -14.110 -3.122 0.859 1.00 72.24 C ATOM 674 OH TYR A 44 -15.405 -2.671 0.982 1.00 21.25 O ATOM 0 H TYR A 44 -10.533 -6.018 -1.460 1.00 24.51 H new ATOM 0 HA TYR A 44 -9.911 -3.398 -1.343 1.00 65.24 H new ATOM 0 HB2 TYR A 44 -10.046 -5.596 0.700 1.00 21.44 H new ATOM 0 HB3 TYR A 44 -9.452 -4.032 1.221 1.00 21.44 H new ATOM 0 HD1 TYR A 44 -10.961 -1.964 0.663 1.00 71.21 H new ATOM 0 HD2 TYR A 44 -12.368 -5.986 0.592 1.00 54.22 H new ATOM 0 HE1 TYR A 44 -13.269 -1.158 0.884 1.00 34.23 H new ATOM 0 HE2 TYR A 44 -14.678 -5.181 0.811 1.00 41.44 H new ATOM 0 HH TYR A 44 -16.018 -3.436 0.994 1.00 21.25 H new ATOM 684 N TYR A 45 -7.269 -5.111 -0.307 1.00 20.51 N ATOM 685 CA TYR A 45 -5.822 -5.042 -0.145 1.00 23.43 C ATOM 686 C TYR A 45 -5.143 -4.662 -1.457 1.00 34.31 C ATOM 687 O TYR A 45 -4.257 -3.808 -1.487 1.00 32.42 O ATOM 688 CB TYR A 45 -5.280 -6.383 0.354 1.00 63.32 C ATOM 689 CG TYR A 45 -5.833 -6.800 1.697 1.00 53.32 C ATOM 690 CD1 TYR A 45 -5.486 -6.115 2.855 1.00 34.40 C ATOM 691 CD2 TYR A 45 -6.703 -7.877 1.809 1.00 3.40 C ATOM 692 CE1 TYR A 45 -5.989 -6.493 4.085 1.00 13.20 C ATOM 693 CE2 TYR A 45 -7.213 -8.260 3.034 1.00 24.24 C ATOM 694 CZ TYR A 45 -6.852 -7.564 4.170 1.00 64.13 C ATOM 695 OH TYR A 45 -7.357 -7.944 5.393 1.00 60.41 O ATOM 0 H TYR A 45 -7.684 -5.996 -0.017 1.00 20.51 H new ATOM 0 HA TYR A 45 -5.601 -4.271 0.593 1.00 23.43 H new ATOM 0 HB2 TYR A 45 -5.512 -7.155 -0.380 1.00 63.32 H new ATOM 0 HB3 TYR A 45 -4.194 -6.324 0.421 1.00 63.32 H new ATOM 0 HD1 TYR A 45 -4.812 -5.273 2.793 1.00 34.40 H new ATOM 0 HD2 TYR A 45 -6.986 -8.425 0.922 1.00 3.40 H new ATOM 0 HE1 TYR A 45 -5.707 -5.952 4.976 1.00 13.20 H new ATOM 0 HE2 TYR A 45 -7.890 -9.099 3.103 1.00 24.24 H new ATOM 0 HH TYR A 45 -8.184 -8.453 5.262 1.00 60.41 H new ATOM 705 N LYS A 46 -5.566 -5.303 -2.541 1.00 12.54 N ATOM 706 CA LYS A 46 -5.004 -5.033 -3.859 1.00 13.24 C ATOM 707 C LYS A 46 -5.292 -3.598 -4.291 1.00 72.04 C ATOM 708 O LYS A 46 -4.708 -3.102 -5.255 1.00 14.50 O ATOM 709 CB LYS A 46 -5.571 -6.011 -4.890 1.00 73.40 C ATOM 710 CG LYS A 46 -4.659 -7.192 -5.174 1.00 74.42 C ATOM 711 CD LYS A 46 -5.370 -8.265 -5.980 1.00 1.31 C ATOM 712 CE LYS A 46 -4.472 -9.468 -6.223 1.00 15.11 C ATOM 713 NZ LYS A 46 -4.967 -10.313 -7.346 1.00 10.43 N ATOM 0 H LYS A 46 -6.297 -6.014 -2.533 1.00 12.54 H new ATOM 0 HA LYS A 46 -3.924 -5.166 -3.798 1.00 13.24 H new ATOM 0 HB2 LYS A 46 -6.533 -6.382 -4.536 1.00 73.40 H new ATOM 0 HB3 LYS A 46 -5.759 -5.476 -5.821 1.00 73.40 H new ATOM 0 HG2 LYS A 46 -3.779 -6.850 -5.718 1.00 74.42 H new ATOM 0 HG3 LYS A 46 -4.307 -7.616 -4.233 1.00 74.42 H new ATOM 0 HD2 LYS A 46 -6.269 -8.582 -5.452 1.00 1.31 H new ATOM 0 HD3 LYS A 46 -5.691 -7.851 -6.936 1.00 1.31 H new ATOM 0 HE2 LYS A 46 -3.460 -9.127 -6.444 1.00 15.11 H new ATOM 0 HE3 LYS A 46 -4.415 -10.068 -5.315 1.00 15.11 H new ATOM 0 HZ1 LYS A 46 -4.328 -11.122 -7.480 1.00 10.43 H new ATOM 0 HZ2 LYS A 46 -5.922 -10.659 -7.125 1.00 10.43 H new ATOM 0 HZ3 LYS A 46 -4.997 -9.748 -8.219 1.00 10.43 H new ATOM 727 N GLN A 47 -6.195 -2.939 -3.571 1.00 32.53 N ATOM 728 CA GLN A 47 -6.560 -1.562 -3.881 1.00 1.02 C ATOM 729 C GLN A 47 -5.721 -0.580 -3.068 1.00 53.22 C ATOM 730 O GLN A 47 -5.028 0.269 -3.626 1.00 21.54 O ATOM 731 CB GLN A 47 -8.046 -1.331 -3.604 1.00 63.21 C ATOM 732 CG GLN A 47 -8.957 -2.335 -4.295 1.00 21.33 C ATOM 733 CD GLN A 47 -10.021 -1.670 -5.146 1.00 34.54 C ATOM 734 OE1 GLN A 47 -9.722 -1.084 -6.185 1.00 64.22 O ATOM 735 NE2 GLN A 47 -11.270 -1.759 -4.706 1.00 70.33 N ATOM 0 H GLN A 47 -6.686 -3.336 -2.770 1.00 32.53 H new ATOM 0 HA GLN A 47 -6.364 -1.391 -4.939 1.00 1.02 H new ATOM 0 HB2 GLN A 47 -8.218 -1.377 -2.529 1.00 63.21 H new ATOM 0 HB3 GLN A 47 -8.315 -0.326 -3.927 1.00 63.21 H new ATOM 0 HG2 GLN A 47 -8.356 -2.994 -4.921 1.00 21.33 H new ATOM 0 HG3 GLN A 47 -9.438 -2.961 -3.543 1.00 21.33 H new ATOM 0 HE21 GLN A 47 -11.471 -2.256 -3.838 1.00 70.33 H new ATOM 0 HE22 GLN A 47 -12.029 -1.331 -5.236 1.00 70.33 H new ATOM 744 N GLY A 48 -5.791 -0.704 -1.746 1.00 12.21 N ATOM 745 CA GLY A 48 -5.034 0.179 -0.878 1.00 20.13 C ATOM 746 C GLY A 48 -3.555 0.192 -1.211 1.00 42.31 C ATOM 747 O GLY A 48 -2.871 1.193 -0.990 1.00 40.24 O ATOM 0 H GLY A 48 -6.358 -1.400 -1.261 1.00 12.21 H new ATOM 0 HA2 GLY A 48 -5.430 1.191 -0.960 1.00 20.13 H new ATOM 0 HA3 GLY A 48 -5.167 -0.133 0.158 1.00 20.13 H new ATOM 751 N ILE A 49 -3.061 -0.920 -1.744 1.00 54.21 N ATOM 752 CA ILE A 49 -1.654 -1.031 -2.107 1.00 33.41 C ATOM 753 C ILE A 49 -1.245 0.074 -3.073 1.00 10.52 C ATOM 754 O ILE A 49 -0.123 0.574 -3.023 1.00 24.14 O ATOM 755 CB ILE A 49 -1.345 -2.398 -2.748 1.00 64.31 C ATOM 756 CG1 ILE A 49 -0.884 -3.394 -1.683 1.00 70.31 C ATOM 757 CG2 ILE A 49 -0.289 -2.248 -3.834 1.00 12.25 C ATOM 758 CD1 ILE A 49 -1.390 -4.801 -1.911 1.00 52.11 C ATOM 0 H ILE A 49 -3.614 -1.756 -1.934 1.00 54.21 H new ATOM 0 HA ILE A 49 -1.082 -0.932 -1.184 1.00 33.41 H new ATOM 0 HB ILE A 49 -2.257 -2.782 -3.206 1.00 64.31 H new ATOM 0 HG12 ILE A 49 0.206 -3.408 -1.658 1.00 70.31 H new ATOM 0 HG13 ILE A 49 -1.221 -3.050 -0.705 1.00 70.31 H new ATOM 0 HG21 ILE A 49 -0.082 -3.222 -4.277 1.00 12.25 H new ATOM 0 HG22 ILE A 49 -0.654 -1.569 -4.605 1.00 12.25 H new ATOM 0 HG23 ILE A 49 0.626 -1.845 -3.399 1.00 12.25 H new ATOM 0 HD11 ILE A 49 -1.024 -5.452 -1.118 1.00 52.11 H new ATOM 0 HD12 ILE A 49 -2.480 -4.801 -1.906 1.00 52.11 H new ATOM 0 HD13 ILE A 49 -1.031 -5.165 -2.874 1.00 52.11 H new ATOM 770 N GLY A 50 -2.168 0.455 -3.953 1.00 31.04 N ATOM 771 CA GLY A 50 -1.886 1.502 -4.917 1.00 0.42 C ATOM 772 C GLY A 50 -1.857 2.880 -4.285 1.00 63.13 C ATOM 773 O GLY A 50 -0.893 3.628 -4.452 1.00 33.22 O ATOM 0 H GLY A 50 -3.105 0.057 -4.015 1.00 31.04 H new ATOM 0 HA2 GLY A 50 -0.926 1.304 -5.393 1.00 0.42 H new ATOM 0 HA3 GLY A 50 -2.642 1.482 -5.702 1.00 0.42 H new ATOM 777 N HIS A 51 -2.917 3.220 -3.559 1.00 53.23 N ATOM 778 CA HIS A 51 -3.011 4.518 -2.901 1.00 33.43 C ATOM 779 C HIS A 51 -1.828 4.736 -1.961 1.00 21.11 C ATOM 780 O HIS A 51 -1.573 5.857 -1.519 1.00 13.22 O ATOM 781 CB HIS A 51 -4.322 4.626 -2.122 1.00 60.24 C ATOM 782 CG HIS A 51 -5.500 4.973 -2.980 1.00 61.11 C ATOM 783 ND1 HIS A 51 -5.692 6.225 -3.524 1.00 65.12 N ATOM 784 CD2 HIS A 51 -6.550 4.223 -3.386 1.00 74.43 C ATOM 785 CE1 HIS A 51 -6.810 6.230 -4.228 1.00 11.42 C ATOM 786 NE2 HIS A 51 -7.351 5.027 -4.160 1.00 23.35 N ATOM 0 H HIS A 51 -3.724 2.614 -3.411 1.00 53.23 H new ATOM 0 HA HIS A 51 -2.990 5.290 -3.670 1.00 33.43 H new ATOM 0 HB2 HIS A 51 -4.516 3.679 -1.619 1.00 60.24 H new ATOM 0 HB3 HIS A 51 -4.213 5.383 -1.345 1.00 60.24 H new ATOM 0 HD2 HIS A 51 -6.726 3.185 -3.146 1.00 74.43 H new ATOM 0 HE1 HIS A 51 -7.213 7.074 -4.767 1.00 11.42 H new ATOM 0 HE2 HIS A 51 -8.221 4.742 -4.609 1.00 23.35 H new ATOM 795 N LEU A 52 -1.110 3.660 -1.662 1.00 43.42 N ATOM 796 CA LEU A 52 0.045 3.734 -0.773 1.00 64.35 C ATOM 797 C LEU A 52 1.262 4.283 -1.511 1.00 30.35 C ATOM 798 O LEU A 52 1.885 5.250 -1.068 1.00 20.51 O ATOM 799 CB LEU A 52 0.363 2.351 -0.202 1.00 41.31 C ATOM 800 CG LEU A 52 -0.442 1.934 1.030 1.00 72.23 C ATOM 801 CD1 LEU A 52 -0.307 0.439 1.274 1.00 44.44 C ATOM 802 CD2 LEU A 52 0.008 2.719 2.253 1.00 23.30 C ATOM 0 H LEU A 52 -1.306 2.726 -2.021 1.00 43.42 H new ATOM 0 HA LEU A 52 -0.199 4.411 0.046 1.00 64.35 H new ATOM 0 HB2 LEU A 52 0.201 1.610 -0.985 1.00 41.31 H new ATOM 0 HB3 LEU A 52 1.422 2.320 0.053 1.00 41.31 H new ATOM 0 HG LEU A 52 -1.493 2.158 0.847 1.00 72.23 H new ATOM 0 HD11 LEU A 52 -0.886 0.160 2.154 1.00 44.44 H new ATOM 0 HD12 LEU A 52 -0.680 -0.106 0.407 1.00 44.44 H new ATOM 0 HD13 LEU A 52 0.742 0.190 1.436 1.00 44.44 H new ATOM 0 HD21 LEU A 52 -0.576 2.409 3.120 1.00 23.30 H new ATOM 0 HD22 LEU A 52 1.065 2.527 2.440 1.00 23.30 H new ATOM 0 HD23 LEU A 52 -0.142 3.784 2.077 1.00 23.30 H new ATOM 814 N LEU A 53 1.597 3.664 -2.637 1.00 55.51 N ATOM 815 CA LEU A 53 2.738 4.093 -3.437 1.00 51.31 C ATOM 816 C LEU A 53 2.595 5.553 -3.851 1.00 43.11 C ATOM 817 O LEU A 53 3.560 6.316 -3.813 1.00 44.34 O ATOM 818 CB LEU A 53 2.878 3.209 -4.678 1.00 2.10 C ATOM 819 CG LEU A 53 3.070 1.714 -4.420 1.00 24.25 C ATOM 820 CD1 LEU A 53 3.280 0.969 -5.728 1.00 65.54 C ATOM 821 CD2 LEU A 53 4.244 1.483 -3.478 1.00 43.45 C ATOM 0 H LEU A 53 1.094 2.862 -3.017 1.00 55.51 H new ATOM 0 HA LEU A 53 3.636 3.995 -2.826 1.00 51.31 H new ATOM 0 HB2 LEU A 53 1.989 3.339 -5.294 1.00 2.10 H new ATOM 0 HB3 LEU A 53 3.726 3.568 -5.261 1.00 2.10 H new ATOM 0 HG LEU A 53 2.167 1.327 -3.947 1.00 24.25 H new ATOM 0 HD11 LEU A 53 3.415 -0.093 -5.524 1.00 65.54 H new ATOM 0 HD12 LEU A 53 2.410 1.108 -6.370 1.00 65.54 H new ATOM 0 HD13 LEU A 53 4.166 1.357 -6.230 1.00 65.54 H new ATOM 0 HD21 LEU A 53 4.367 0.414 -3.305 1.00 43.45 H new ATOM 0 HD22 LEU A 53 5.153 1.885 -3.925 1.00 43.45 H new ATOM 0 HD23 LEU A 53 4.053 1.985 -2.529 1.00 43.45 H new ATOM 833 N ARG A 54 1.385 5.935 -4.247 1.00 70.11 N ATOM 834 CA ARG A 54 1.116 7.305 -4.668 1.00 72.03 C ATOM 835 C ARG A 54 1.567 8.300 -3.602 1.00 73.15 C ATOM 836 O ARG A 54 1.952 9.425 -3.914 1.00 1.23 O ATOM 837 CB ARG A 54 -0.376 7.488 -4.953 1.00 55.13 C ATOM 838 CG ARG A 54 -0.885 8.891 -4.660 1.00 72.55 C ATOM 839 CD ARG A 54 -2.128 9.214 -5.473 1.00 63.13 C ATOM 840 NE ARG A 54 -1.981 10.456 -6.228 1.00 15.15 N ATOM 841 CZ ARG A 54 -2.938 10.969 -6.992 1.00 3.11 C ATOM 842 NH1 ARG A 54 -4.104 10.351 -7.104 1.00 71.13 N ATOM 843 NH2 ARG A 54 -2.728 12.105 -7.648 1.00 73.50 N ATOM 0 H ARG A 54 0.576 5.315 -4.285 1.00 70.11 H new ATOM 0 HA ARG A 54 1.680 7.496 -5.581 1.00 72.03 H new ATOM 0 HB2 ARG A 54 -0.569 7.252 -5.999 1.00 55.13 H new ATOM 0 HB3 ARG A 54 -0.942 6.773 -4.355 1.00 55.13 H new ATOM 0 HG2 ARG A 54 -1.110 8.983 -3.597 1.00 72.55 H new ATOM 0 HG3 ARG A 54 -0.103 9.617 -4.884 1.00 72.55 H new ATOM 0 HD2 ARG A 54 -2.334 8.394 -6.161 1.00 63.13 H new ATOM 0 HD3 ARG A 54 -2.986 9.295 -4.806 1.00 63.13 H new ATOM 0 HE ARG A 54 -1.094 10.957 -6.165 1.00 15.15 H new ATOM 0 HH11 ARG A 54 -4.269 9.478 -6.602 1.00 71.13 H new ATOM 0 HH12 ARG A 54 -4.837 10.748 -7.692 1.00 71.13 H new ATOM 0 HH21 ARG A 54 -1.831 12.584 -7.565 1.00 73.50 H new ATOM 0 HH22 ARG A 54 -3.464 12.499 -8.235 1.00 73.50 H new ATOM 857 N GLY A 55 1.514 7.876 -2.343 1.00 2.41 N ATOM 858 CA GLY A 55 1.920 8.741 -1.251 1.00 44.32 C ATOM 859 C GLY A 55 3.408 8.668 -0.974 1.00 43.20 C ATOM 860 O GLY A 55 4.035 9.674 -0.642 1.00 43.13 O ATOM 0 H GLY A 55 1.197 6.949 -2.060 1.00 2.41 H new ATOM 0 HA2 GLY A 55 1.648 9.770 -1.487 1.00 44.32 H new ATOM 0 HA3 GLY A 55 1.372 8.465 -0.350 1.00 44.32 H new ATOM 864 N ILE A 56 3.975 7.474 -1.113 1.00 32.34 N ATOM 865 CA ILE A 56 5.400 7.275 -0.876 1.00 53.33 C ATOM 866 C ILE A 56 6.223 7.682 -2.092 1.00 25.31 C ATOM 867 O ILE A 56 7.444 7.811 -2.014 1.00 32.25 O ATOM 868 CB ILE A 56 5.712 5.808 -0.525 1.00 63.34 C ATOM 869 CG1 ILE A 56 4.976 5.396 0.752 1.00 22.32 C ATOM 870 CG2 ILE A 56 7.212 5.608 -0.367 1.00 53.32 C ATOM 871 CD1 ILE A 56 4.467 3.972 0.724 1.00 35.30 C ATOM 0 H ILE A 56 3.471 6.631 -1.388 1.00 32.34 H new ATOM 0 HA ILE A 56 5.671 7.908 -0.031 1.00 53.33 H new ATOM 0 HB ILE A 56 5.365 5.174 -1.341 1.00 63.34 H new ATOM 0 HG12 ILE A 56 5.646 5.517 1.603 1.00 22.32 H new ATOM 0 HG13 ILE A 56 4.135 6.071 0.911 1.00 22.32 H new ATOM 0 HG21 ILE A 56 7.416 4.566 -0.119 1.00 53.32 H new ATOM 0 HG22 ILE A 56 7.713 5.864 -1.300 1.00 53.32 H new ATOM 0 HG23 ILE A 56 7.583 6.250 0.432 1.00 53.32 H new ATOM 0 HD11 ILE A 56 3.956 3.750 1.661 1.00 35.30 H new ATOM 0 HD12 ILE A 56 3.771 3.851 -0.106 1.00 35.30 H new ATOM 0 HD13 ILE A 56 5.306 3.288 0.597 1.00 35.30 H new ATOM 883 N SER A 57 5.545 7.884 -3.217 1.00 43.40 N ATOM 884 CA SER A 57 6.212 8.276 -4.452 1.00 65.23 C ATOM 885 C SER A 57 6.124 9.785 -4.664 1.00 35.32 C ATOM 886 O SER A 57 6.231 10.272 -5.790 1.00 1.03 O ATOM 887 CB SER A 57 5.593 7.546 -5.646 1.00 73.11 C ATOM 888 OG SER A 57 6.393 7.695 -6.806 1.00 71.13 O ATOM 0 H SER A 57 4.533 7.782 -3.298 1.00 43.40 H new ATOM 0 HA SER A 57 7.263 7.999 -4.370 1.00 65.23 H new ATOM 0 HB2 SER A 57 5.481 6.487 -5.411 1.00 73.11 H new ATOM 0 HB3 SER A 57 4.594 7.937 -5.837 1.00 73.11 H new ATOM 0 HG SER A 57 6.647 8.636 -6.910 1.00 71.13 H new ATOM 894 N ILE A 58 5.929 10.518 -3.573 1.00 12.05 N ATOM 895 CA ILE A 58 5.828 11.971 -3.638 1.00 60.40 C ATOM 896 C ILE A 58 7.177 12.628 -3.368 1.00 21.31 C ATOM 897 O ILE A 58 7.319 13.846 -3.477 1.00 2.10 O ATOM 898 CB ILE A 58 4.797 12.508 -2.628 1.00 22.03 C ATOM 899 CG1 ILE A 58 3.434 11.857 -2.863 1.00 40.02 C ATOM 900 CG2 ILE A 58 4.693 14.022 -2.734 1.00 43.51 C ATOM 901 CD1 ILE A 58 2.984 11.897 -4.307 1.00 23.22 C ATOM 0 H ILE A 58 5.838 10.130 -2.634 1.00 12.05 H new ATOM 0 HA ILE A 58 5.501 12.221 -4.647 1.00 60.40 H new ATOM 0 HB ILE A 58 5.130 12.255 -1.621 1.00 22.03 H new ATOM 0 HG12 ILE A 58 3.475 10.819 -2.533 1.00 40.02 H new ATOM 0 HG13 ILE A 58 2.690 12.359 -2.245 1.00 40.02 H new ATOM 0 HG21 ILE A 58 3.961 14.388 -2.014 1.00 43.51 H new ATOM 0 HG22 ILE A 58 5.664 14.469 -2.522 1.00 43.51 H new ATOM 0 HG23 ILE A 58 4.379 14.296 -3.741 1.00 43.51 H new ATOM 0 HD11 ILE A 58 2.010 11.417 -4.398 1.00 23.22 H new ATOM 0 HD12 ILE A 58 2.910 12.933 -4.637 1.00 23.22 H new ATOM 0 HD13 ILE A 58 3.708 11.369 -4.928 1.00 23.22 H new ATOM 1060 N TRP A 70 6.180 20.086 6.705 1.00 0.32 N ATOM 1061 CA TRP A 70 6.577 18.778 6.196 1.00 62.44 C ATOM 1062 C TRP A 70 6.647 17.754 7.324 1.00 24.11 C ATOM 1063 O TRP A 70 6.655 16.548 7.078 1.00 3.11 O ATOM 1064 CB TRP A 70 7.931 18.872 5.489 1.00 55.35 C ATOM 1065 CG TRP A 70 7.827 19.337 4.068 1.00 23.21 C ATOM 1066 CD1 TRP A 70 8.004 20.612 3.609 1.00 20.43 C ATOM 1067 CD2 TRP A 70 7.521 18.535 2.922 1.00 22.14 C ATOM 1068 NE1 TRP A 70 7.828 20.649 2.247 1.00 12.32 N ATOM 1069 CE2 TRP A 70 7.531 19.389 1.801 1.00 13.31 C ATOM 1070 CE3 TRP A 70 7.242 17.180 2.734 1.00 64.52 C ATOM 1071 CZ2 TRP A 70 7.272 18.928 0.513 1.00 15.40 C ATOM 1072 CZ3 TRP A 70 6.985 16.724 1.456 1.00 61.23 C ATOM 1073 CH2 TRP A 70 7.001 17.595 0.359 1.00 23.20 C ATOM 0 HA TRP A 70 5.824 18.450 5.479 1.00 62.44 H new ATOM 0 HB2 TRP A 70 8.575 19.556 6.042 1.00 55.35 H new ATOM 0 HB3 TRP A 70 8.413 17.894 5.510 1.00 55.35 H new ATOM 0 HD1 TRP A 70 8.246 21.465 4.226 1.00 20.43 H new ATOM 0 HE1 TRP A 70 7.906 21.481 1.662 1.00 12.32 H new ATOM 0 HE3 TRP A 70 7.227 16.500 3.573 1.00 64.52 H new ATOM 0 HZ2 TRP A 70 7.284 19.598 -0.334 1.00 15.40 H new ATOM 0 HZ3 TRP A 70 6.768 15.678 1.300 1.00 61.23 H new ATOM 0 HH2 TRP A 70 6.795 17.207 -0.628 1.00 23.20 H new ATOM 1084 N GLU A 71 6.698 18.243 8.558 1.00 23.14 N ATOM 1085 CA GLU A 71 6.770 17.369 9.723 1.00 74.23 C ATOM 1086 C GLU A 71 5.591 16.400 9.749 1.00 51.32 C ATOM 1087 O GLU A 71 5.768 15.186 9.651 1.00 14.11 O ATOM 1088 CB GLU A 71 6.792 18.197 11.009 1.00 74.54 C ATOM 1089 CG GLU A 71 7.410 17.468 12.191 1.00 34.42 C ATOM 1090 CD GLU A 71 6.616 16.244 12.602 1.00 72.42 C ATOM 1091 OE1 GLU A 71 7.232 15.175 12.795 1.00 33.11 O ATOM 1092 OE2 GLU A 71 5.378 16.353 12.730 1.00 22.31 O ATOM 0 H GLU A 71 6.691 19.239 8.777 1.00 23.14 H new ATOM 0 HA GLU A 71 7.692 16.791 9.656 1.00 74.23 H new ATOM 0 HB2 GLU A 71 7.348 19.117 10.829 1.00 74.54 H new ATOM 0 HB3 GLU A 71 5.772 18.485 11.263 1.00 74.54 H new ATOM 0 HG2 GLU A 71 8.427 17.168 11.937 1.00 34.42 H new ATOM 0 HG3 GLU A 71 7.481 18.151 13.037 1.00 34.42 H new ATOM 1100 N SER A 72 4.387 16.946 9.880 1.00 41.42 N ATOM 1101 CA SER A 72 3.177 16.132 9.924 1.00 65.31 C ATOM 1102 C SER A 72 3.074 15.247 8.685 1.00 25.24 C ATOM 1103 O SER A 72 2.804 14.051 8.785 1.00 63.41 O ATOM 1104 CB SER A 72 1.938 17.024 10.031 1.00 24.14 C ATOM 1105 OG SER A 72 1.924 17.729 11.259 1.00 32.25 O ATOM 0 H SER A 72 4.222 17.950 9.958 1.00 41.42 H new ATOM 0 HA SER A 72 3.231 15.492 10.805 1.00 65.31 H new ATOM 0 HB2 SER A 72 1.922 17.731 9.202 1.00 24.14 H new ATOM 0 HB3 SER A 72 1.038 16.414 9.947 1.00 24.14 H new ATOM 0 HG SER A 72 1.124 18.293 11.303 1.00 32.25 H new ATOM 1111 N ALA A 73 3.293 15.845 7.519 1.00 63.55 N ATOM 1112 CA ALA A 73 3.228 15.112 6.261 1.00 45.21 C ATOM 1113 C ALA A 73 4.214 13.948 6.250 1.00 11.03 C ATOM 1114 O ALA A 73 3.965 12.916 5.627 1.00 22.34 O ATOM 1115 CB ALA A 73 3.499 16.045 5.090 1.00 13.31 C ATOM 0 H ALA A 73 3.517 16.835 7.419 1.00 63.55 H new ATOM 0 HA ALA A 73 2.222 14.703 6.161 1.00 45.21 H new ATOM 0 HB1 ALA A 73 3.447 15.483 4.157 1.00 13.31 H new ATOM 0 HB2 ALA A 73 2.752 16.839 5.077 1.00 13.31 H new ATOM 0 HB3 ALA A 73 4.492 16.482 5.195 1.00 13.31 H new ATOM 1121 N ARG A 74 5.334 14.122 6.945 1.00 31.33 N ATOM 1122 CA ARG A 74 6.357 13.087 7.015 1.00 23.44 C ATOM 1123 C ARG A 74 5.949 11.982 7.983 1.00 35.33 C ATOM 1124 O ARG A 74 6.478 10.872 7.932 1.00 70.45 O ATOM 1125 CB ARG A 74 7.695 13.691 7.447 1.00 11.23 C ATOM 1126 CG ARG A 74 8.687 13.859 6.306 1.00 50.42 C ATOM 1127 CD ARG A 74 10.112 13.592 6.763 1.00 4.11 C ATOM 1128 NE ARG A 74 10.859 12.803 5.788 1.00 32.23 N ATOM 1129 CZ ARG A 74 12.184 12.711 5.778 1.00 70.24 C ATOM 1130 NH1 ARG A 74 12.903 13.356 6.685 1.00 22.52 N ATOM 1131 NH2 ARG A 74 12.792 11.972 4.859 1.00 31.22 N ATOM 0 H ARG A 74 5.555 14.970 7.467 1.00 31.33 H new ATOM 0 HA ARG A 74 6.466 12.652 6.021 1.00 23.44 H new ATOM 0 HB2 ARG A 74 7.514 14.663 7.905 1.00 11.23 H new ATOM 0 HB3 ARG A 74 8.140 13.056 8.213 1.00 11.23 H new ATOM 0 HG2 ARG A 74 8.430 13.177 5.496 1.00 50.42 H new ATOM 0 HG3 ARG A 74 8.615 14.871 5.906 1.00 50.42 H new ATOM 0 HD2 ARG A 74 10.623 14.540 6.930 1.00 4.11 H new ATOM 0 HD3 ARG A 74 10.094 13.067 7.718 1.00 4.11 H new ATOM 0 HE ARG A 74 10.335 12.295 5.076 1.00 32.23 H new ATOM 0 HH11 ARG A 74 12.439 13.925 7.393 1.00 22.52 H new ATOM 0 HH12 ARG A 74 13.920 13.284 6.675 1.00 22.52 H new ATOM 0 HH21 ARG A 74 12.242 11.474 4.159 1.00 31.22 H new ATOM 0 HH22 ARG A 74 13.810 11.902 4.852 1.00 31.22 H new ATOM 1145 N GLN A 75 5.007 12.295 8.866 1.00 55.31 N ATOM 1146 CA GLN A 75 4.529 11.329 9.849 1.00 71.10 C ATOM 1147 C GLN A 75 3.582 10.321 9.205 1.00 53.23 C ATOM 1148 O GLN A 75 3.670 9.121 9.460 1.00 25.44 O ATOM 1149 CB GLN A 75 3.822 12.046 11.000 1.00 3.44 C ATOM 1150 CG GLN A 75 2.307 11.940 10.944 1.00 31.23 C ATOM 1151 CD GLN A 75 1.635 12.546 12.161 1.00 63.45 C ATOM 1152 OE1 GLN A 75 0.971 13.579 12.067 1.00 14.25 O ATOM 1153 NE2 GLN A 75 1.804 11.905 13.311 1.00 33.34 N ATOM 0 H GLN A 75 4.559 13.210 8.921 1.00 55.31 H new ATOM 0 HA GLN A 75 5.392 10.791 10.241 1.00 71.10 H new ATOM 0 HB2 GLN A 75 4.172 11.631 11.945 1.00 3.44 H new ATOM 0 HB3 GLN A 75 4.105 13.099 10.990 1.00 3.44 H new ATOM 0 HG2 GLN A 75 1.944 12.441 10.046 1.00 31.23 H new ATOM 0 HG3 GLN A 75 2.023 10.891 10.861 1.00 31.23 H new ATOM 0 HE21 GLN A 75 2.363 11.052 13.342 1.00 33.34 H new ATOM 0 HE22 GLN A 75 1.375 12.265 14.164 1.00 33.34 H new ATOM 1162 N MET A 76 2.676 10.818 8.368 1.00 0.22 N ATOM 1163 CA MET A 76 1.715 9.961 7.687 1.00 52.40 C ATOM 1164 C MET A 76 2.407 9.080 6.652 1.00 32.03 C ATOM 1165 O MET A 76 1.950 7.976 6.359 1.00 40.04 O ATOM 1166 CB MET A 76 0.633 10.808 7.013 1.00 72.53 C ATOM 1167 CG MET A 76 -0.334 11.452 7.993 1.00 60.14 C ATOM 1168 SD MET A 76 -0.328 13.252 7.891 1.00 12.21 S ATOM 1169 CE MET A 76 -1.629 13.528 6.692 1.00 75.14 C ATOM 0 H MET A 76 2.588 11.810 8.146 1.00 0.22 H new ATOM 0 HA MET A 76 1.250 9.316 8.432 1.00 52.40 H new ATOM 0 HB2 MET A 76 1.111 11.589 6.421 1.00 72.53 H new ATOM 0 HB3 MET A 76 0.072 10.181 6.320 1.00 72.53 H new ATOM 0 HG2 MET A 76 -1.341 11.084 7.799 1.00 60.14 H new ATOM 0 HG3 MET A 76 -0.074 11.148 9.007 1.00 60.14 H new ATOM 0 HE1 MET A 76 -2.256 14.357 7.020 1.00 75.14 H new ATOM 0 HE2 MET A 76 -1.187 13.768 5.725 1.00 75.14 H new ATOM 0 HE3 MET A 76 -2.236 12.627 6.600 1.00 75.14 H new ATOM 1179 N GLN A 77 3.509 9.579 6.102 1.00 65.01 N ATOM 1180 CA GLN A 77 4.264 8.837 5.098 1.00 0.01 C ATOM 1181 C GLN A 77 4.986 7.650 5.727 1.00 33.44 C ATOM 1182 O GLN A 77 5.010 6.557 5.165 1.00 70.35 O ATOM 1183 CB GLN A 77 5.272 9.755 4.406 1.00 21.41 C ATOM 1184 CG GLN A 77 4.974 9.984 2.934 1.00 63.10 C ATOM 1185 CD GLN A 77 5.955 10.940 2.282 1.00 13.31 C ATOM 1186 OE1 GLN A 77 6.456 11.864 2.921 1.00 10.04 O ATOM 1187 NE2 GLN A 77 6.233 10.720 1.003 1.00 23.03 N ATOM 0 H GLN A 77 3.899 10.493 6.334 1.00 65.01 H new ATOM 0 HA GLN A 77 3.560 8.459 4.357 1.00 0.01 H new ATOM 0 HB2 GLN A 77 5.287 10.717 4.919 1.00 21.41 H new ATOM 0 HB3 GLN A 77 6.269 9.326 4.504 1.00 21.41 H new ATOM 0 HG2 GLN A 77 5.000 9.029 2.409 1.00 63.10 H new ATOM 0 HG3 GLN A 77 3.963 10.379 2.829 1.00 63.10 H new ATOM 0 HE21 GLN A 77 5.794 9.941 0.512 1.00 23.03 H new ATOM 0 HE22 GLN A 77 6.886 11.330 0.511 1.00 23.03 H new ATOM 1196 N GLN A 78 5.575 7.875 6.897 1.00 73.02 N ATOM 1197 CA GLN A 78 6.300 6.824 7.602 1.00 34.02 C ATOM 1198 C GLN A 78 5.360 5.696 8.013 1.00 13.22 C ATOM 1199 O GLN A 78 5.734 4.523 7.998 1.00 22.25 O ATOM 1200 CB GLN A 78 6.999 7.397 8.836 1.00 74.13 C ATOM 1201 CG GLN A 78 7.867 6.387 9.568 1.00 73.51 C ATOM 1202 CD GLN A 78 7.547 6.303 11.047 1.00 62.34 C ATOM 1203 OE1 GLN A 78 6.422 6.578 11.467 1.00 71.12 O ATOM 1204 NE2 GLN A 78 8.537 5.922 11.847 1.00 53.11 N ATOM 0 H GLN A 78 5.565 8.775 7.377 1.00 73.02 H new ATOM 0 HA GLN A 78 7.051 6.418 6.924 1.00 34.02 H new ATOM 0 HB2 GLN A 78 7.617 8.243 8.533 1.00 74.13 H new ATOM 0 HB3 GLN A 78 6.246 7.782 9.524 1.00 74.13 H new ATOM 0 HG2 GLN A 78 7.734 5.404 9.115 1.00 73.51 H new ATOM 0 HG3 GLN A 78 8.916 6.657 9.442 1.00 73.51 H new ATOM 0 HE21 GLN A 78 9.453 5.704 11.456 1.00 53.11 H new ATOM 0 HE22 GLN A 78 8.381 5.848 12.852 1.00 53.11 H new ATOM 1213 N LYS A 79 4.135 6.057 8.381 1.00 14.53 N ATOM 1214 CA LYS A 79 3.138 5.077 8.796 1.00 31.50 C ATOM 1215 C LYS A 79 2.755 4.167 7.633 1.00 60.30 C ATOM 1216 O LYS A 79 2.553 2.967 7.813 1.00 33.43 O ATOM 1217 CB LYS A 79 1.894 5.781 9.339 1.00 2.53 C ATOM 1218 CG LYS A 79 0.926 4.847 10.044 1.00 31.34 C ATOM 1219 CD LYS A 79 0.310 5.504 11.269 1.00 23.52 C ATOM 1220 CE LYS A 79 -0.994 6.208 10.928 1.00 63.23 C ATOM 1221 NZ LYS A 79 -2.146 5.635 11.676 1.00 72.55 N ATOM 0 H LYS A 79 3.809 7.023 8.400 1.00 14.53 H new ATOM 0 HA LYS A 79 3.573 4.465 9.586 1.00 31.50 H new ATOM 0 HB2 LYS A 79 2.203 6.562 10.033 1.00 2.53 H new ATOM 0 HB3 LYS A 79 1.377 6.273 8.515 1.00 2.53 H new ATOM 0 HG2 LYS A 79 0.137 4.550 9.353 1.00 31.34 H new ATOM 0 HG3 LYS A 79 1.448 3.937 10.341 1.00 31.34 H new ATOM 0 HD2 LYS A 79 0.128 4.750 12.035 1.00 23.52 H new ATOM 0 HD3 LYS A 79 1.013 6.223 11.690 1.00 23.52 H new ATOM 0 HE2 LYS A 79 -0.904 7.270 11.157 1.00 63.23 H new ATOM 0 HE3 LYS A 79 -1.181 6.128 9.857 1.00 63.23 H new ATOM 0 HZ1 LYS A 79 -3.016 6.142 11.416 1.00 72.55 H new ATOM 0 HZ2 LYS A 79 -2.248 4.628 11.438 1.00 72.55 H new ATOM 0 HZ3 LYS A 79 -1.980 5.734 12.698 1.00 72.55 H new ATOM 1235 N MET A 80 2.656 4.747 6.442 1.00 64.11 N ATOM 1236 CA MET A 80 2.299 3.987 5.249 1.00 42.23 C ATOM 1237 C MET A 80 3.337 2.907 4.961 1.00 12.33 C ATOM 1238 O MET A 80 3.049 1.713 5.057 1.00 52.23 O ATOM 1239 CB MET A 80 2.168 4.920 4.044 1.00 2.42 C ATOM 1240 CG MET A 80 0.844 5.667 3.993 1.00 35.31 C ATOM 1241 SD MET A 80 0.288 5.976 2.307 1.00 52.54 S ATOM 1242 CE MET A 80 1.244 7.433 1.896 1.00 73.43 C ATOM 0 H MET A 80 2.818 5.740 6.277 1.00 64.11 H new ATOM 0 HA MET A 80 1.339 3.503 5.431 1.00 42.23 H new ATOM 0 HB2 MET A 80 2.983 5.643 4.065 1.00 2.42 H new ATOM 0 HB3 MET A 80 2.282 4.337 3.130 1.00 2.42 H new ATOM 0 HG2 MET A 80 0.085 5.091 4.522 1.00 35.31 H new ATOM 0 HG3 MET A 80 0.946 6.617 4.518 1.00 35.31 H new ATOM 0 HE1 MET A 80 0.584 8.198 1.487 1.00 73.43 H new ATOM 0 HE2 MET A 80 1.729 7.815 2.794 1.00 73.43 H new ATOM 0 HE3 MET A 80 2.002 7.174 1.156 1.00 73.43 H new ATOM 1252 N LYS A 81 4.545 3.332 4.609 1.00 24.11 N ATOM 1253 CA LYS A 81 5.627 2.403 4.307 1.00 15.11 C ATOM 1254 C LYS A 81 5.555 1.175 5.208 1.00 21.30 C ATOM 1255 O LYS A 81 5.330 0.061 4.736 1.00 63.44 O ATOM 1256 CB LYS A 81 6.981 3.093 4.475 1.00 32.14 C ATOM 1257 CG LYS A 81 7.539 3.663 3.182 1.00 72.20 C ATOM 1258 CD LYS A 81 8.519 4.795 3.448 1.00 60.01 C ATOM 1259 CE LYS A 81 9.960 4.332 3.296 1.00 51.11 C ATOM 1260 NZ LYS A 81 10.575 4.837 2.038 1.00 41.35 N ATOM 0 H LYS A 81 4.800 4.316 4.526 1.00 24.11 H new ATOM 0 HA LYS A 81 5.517 2.080 3.272 1.00 15.11 H new ATOM 0 HB2 LYS A 81 6.881 3.898 5.203 1.00 32.14 H new ATOM 0 HB3 LYS A 81 7.695 2.379 4.885 1.00 32.14 H new ATOM 0 HG2 LYS A 81 8.038 2.873 2.621 1.00 72.20 H new ATOM 0 HG3 LYS A 81 6.721 4.027 2.561 1.00 72.20 H new ATOM 0 HD2 LYS A 81 8.325 5.616 2.757 1.00 60.01 H new ATOM 0 HD3 LYS A 81 8.364 5.182 4.455 1.00 60.01 H new ATOM 0 HE2 LYS A 81 10.544 4.676 4.149 1.00 51.11 H new ATOM 0 HE3 LYS A 81 9.994 3.243 3.305 1.00 51.11 H new ATOM 0 HZ1 LYS A 81 11.557 4.500 1.972 1.00 41.35 H new ATOM 0 HZ2 LYS A 81 10.033 4.488 1.222 1.00 41.35 H new ATOM 0 HZ3 LYS A 81 10.566 5.877 2.040 1.00 41.35 H new ATOM 1274 N GLU A 82 5.745 1.386 6.506 1.00 3.41 N ATOM 1275 CA GLU A 82 5.701 0.294 7.472 1.00 4.15 C ATOM 1276 C GLU A 82 4.436 -0.540 7.291 1.00 20.53 C ATOM 1277 O GLU A 82 4.448 -1.756 7.489 1.00 34.40 O ATOM 1278 CB GLU A 82 5.763 0.843 8.898 1.00 13.14 C ATOM 1279 CG GLU A 82 7.175 1.138 9.377 1.00 73.44 C ATOM 1280 CD GLU A 82 8.033 -0.110 9.464 1.00 54.42 C ATOM 1281 OE1 GLU A 82 9.254 -0.007 9.222 1.00 43.44 O ATOM 1282 OE2 GLU A 82 7.484 -1.188 9.775 1.00 20.55 O ATOM 0 H GLU A 82 5.931 2.302 6.913 1.00 3.41 H new ATOM 0 HA GLU A 82 6.566 -0.346 7.299 1.00 4.15 H new ATOM 0 HB2 GLU A 82 5.172 1.757 8.952 1.00 13.14 H new ATOM 0 HB3 GLU A 82 5.302 0.124 9.575 1.00 13.14 H new ATOM 0 HG2 GLU A 82 7.644 1.850 8.698 1.00 73.44 H new ATOM 0 HG3 GLU A 82 7.131 1.613 10.357 1.00 73.44 H new ATOM 1290 N THR A 83 3.347 0.120 6.913 1.00 53.24 N ATOM 1291 CA THR A 83 2.074 -0.560 6.707 1.00 73.42 C ATOM 1292 C THR A 83 2.089 -1.378 5.421 1.00 5.34 C ATOM 1293 O THR A 83 1.431 -2.413 5.324 1.00 71.04 O ATOM 1294 CB THR A 83 0.905 0.442 6.652 1.00 10.31 C ATOM 1295 OG1 THR A 83 0.144 0.375 7.863 1.00 72.52 O ATOM 1296 CG2 THR A 83 0.001 0.153 5.463 1.00 15.22 C ATOM 0 H THR A 83 3.320 1.125 6.743 1.00 53.24 H new ATOM 0 HA THR A 83 1.931 -1.228 7.557 1.00 73.42 H new ATOM 0 HB THR A 83 1.319 1.444 6.539 1.00 10.31 H new ATOM 0 HG1 THR A 83 -0.481 1.129 7.899 1.00 72.52 H new ATOM 0 HG21 THR A 83 -0.817 0.873 5.445 1.00 15.22 H new ATOM 0 HG22 THR A 83 0.576 0.234 4.541 1.00 15.22 H new ATOM 0 HG23 THR A 83 -0.405 -0.855 5.551 1.00 15.22 H new ATOM 1304 N LEU A 84 2.845 -0.905 4.435 1.00 41.23 N ATOM 1305 CA LEU A 84 2.946 -1.595 3.152 1.00 23.14 C ATOM 1306 C LEU A 84 3.488 -3.008 3.335 1.00 15.35 C ATOM 1307 O LEU A 84 2.767 -3.987 3.149 1.00 61.21 O ATOM 1308 CB LEU A 84 3.848 -0.808 2.200 1.00 13.31 C ATOM 1309 CG LEU A 84 3.316 -0.611 0.780 1.00 1.21 C ATOM 1310 CD1 LEU A 84 4.409 -0.074 -0.131 1.00 13.23 C ATOM 1311 CD2 LEU A 84 2.758 -1.917 0.234 1.00 4.11 C ATOM 0 H LEU A 84 3.396 -0.049 4.499 1.00 41.23 H new ATOM 0 HA LEU A 84 1.946 -1.664 2.723 1.00 23.14 H new ATOM 0 HB2 LEU A 84 4.034 0.173 2.636 1.00 13.31 H new ATOM 0 HB3 LEU A 84 4.810 -1.317 2.139 1.00 13.31 H new ATOM 0 HG LEU A 84 2.509 0.120 0.814 1.00 1.21 H new ATOM 0 HD11 LEU A 84 4.011 0.060 -1.137 1.00 13.23 H new ATOM 0 HD12 LEU A 84 4.762 0.884 0.250 1.00 13.23 H new ATOM 0 HD13 LEU A 84 5.238 -0.781 -0.160 1.00 13.23 H new ATOM 0 HD21 LEU A 84 2.384 -1.758 -0.777 1.00 4.11 H new ATOM 0 HD22 LEU A 84 3.546 -2.670 0.215 1.00 4.11 H new ATOM 0 HD23 LEU A 84 1.944 -2.260 0.872 1.00 4.11 H new ATOM 1323 N GLN A 85 4.762 -3.105 3.701 1.00 54.21 N ATOM 1324 CA GLN A 85 5.400 -4.398 3.910 1.00 73.40 C ATOM 1325 C GLN A 85 4.466 -5.353 4.650 1.00 23.01 C ATOM 1326 O GLN A 85 4.457 -6.554 4.387 1.00 73.45 O ATOM 1327 CB GLN A 85 6.702 -4.228 4.696 1.00 54.24 C ATOM 1328 CG GLN A 85 6.558 -3.349 5.928 1.00 0.32 C ATOM 1329 CD GLN A 85 7.795 -2.517 6.198 1.00 32.04 C ATOM 1330 OE1 GLN A 85 7.882 -1.359 5.785 1.00 72.43 O ATOM 1331 NE2 GLN A 85 8.763 -3.103 6.895 1.00 41.41 N ATOM 0 H GLN A 85 5.372 -2.303 3.859 1.00 54.21 H new ATOM 0 HA GLN A 85 5.627 -4.825 2.933 1.00 73.40 H new ATOM 0 HB2 GLN A 85 7.064 -5.210 5.001 1.00 54.24 H new ATOM 0 HB3 GLN A 85 7.459 -3.799 4.040 1.00 54.24 H new ATOM 0 HG2 GLN A 85 5.701 -2.688 5.800 1.00 0.32 H new ATOM 0 HG3 GLN A 85 6.350 -3.976 6.795 1.00 0.32 H new ATOM 0 HE21 GLN A 85 8.649 -4.064 7.218 1.00 41.41 H new ATOM 0 HE22 GLN A 85 9.620 -2.592 7.107 1.00 41.41 H new ATOM 1340 N ASN A 86 3.683 -4.808 5.573 1.00 51.15 N ATOM 1341 CA ASN A 86 2.746 -5.611 6.351 1.00 73.22 C ATOM 1342 C ASN A 86 1.538 -6.006 5.508 1.00 75.12 C ATOM 1343 O ASN A 86 1.007 -7.108 5.642 1.00 63.44 O ATOM 1344 CB ASN A 86 2.287 -4.840 7.590 1.00 41.20 C ATOM 1345 CG ASN A 86 2.141 -5.733 8.806 1.00 53.33 C ATOM 1346 OD1 ASN A 86 1.103 -6.367 9.005 1.00 4.15 O ATOM 1347 ND2 ASN A 86 3.182 -5.790 9.628 1.00 2.14 N ATOM 0 H ASN A 86 3.678 -3.814 5.801 1.00 51.15 H new ATOM 0 HA ASN A 86 3.260 -6.519 6.666 1.00 73.22 H new ATOM 0 HB2 ASN A 86 3.004 -4.048 7.808 1.00 41.20 H new ATOM 0 HB3 ASN A 86 1.333 -4.357 7.381 1.00 41.20 H new ATOM 0 HD21 ASN A 86 3.142 -6.375 10.462 1.00 2.14 H new ATOM 0 HD22 ASN A 86 4.022 -5.248 9.425 1.00 2.14 H new ATOM 1354 N VAL A 87 1.108 -5.099 4.636 1.00 12.34 N ATOM 1355 CA VAL A 87 -0.037 -5.352 3.769 1.00 33.45 C ATOM 1356 C VAL A 87 0.296 -6.402 2.715 1.00 30.04 C ATOM 1357 O VAL A 87 -0.429 -7.384 2.552 1.00 44.24 O ATOM 1358 CB VAL A 87 -0.504 -4.064 3.066 1.00 53.32 C ATOM 1359 CG1 VAL A 87 -1.584 -4.377 2.042 1.00 54.22 C ATOM 1360 CG2 VAL A 87 -1.003 -3.053 4.087 1.00 3.44 C ATOM 0 H VAL A 87 1.536 -4.182 4.511 1.00 12.34 H new ATOM 0 HA VAL A 87 -0.842 -5.721 4.405 1.00 33.45 H new ATOM 0 HB VAL A 87 0.346 -3.628 2.541 1.00 53.32 H new ATOM 0 HG11 VAL A 87 -1.902 -3.455 1.555 1.00 54.22 H new ATOM 0 HG12 VAL A 87 -1.188 -5.064 1.294 1.00 54.22 H new ATOM 0 HG13 VAL A 87 -2.437 -4.836 2.542 1.00 54.22 H new ATOM 0 HG21 VAL A 87 -1.329 -2.148 3.574 1.00 3.44 H new ATOM 0 HG22 VAL A 87 -1.840 -3.478 4.641 1.00 3.44 H new ATOM 0 HG23 VAL A 87 -0.198 -2.807 4.779 1.00 3.44 H new ATOM 1370 N ARG A 88 1.396 -6.189 2.002 1.00 24.22 N ATOM 1371 CA ARG A 88 1.824 -7.116 0.961 1.00 72.21 C ATOM 1372 C ARG A 88 1.613 -8.562 1.401 1.00 11.52 C ATOM 1373 O ARG A 88 0.801 -9.287 0.824 1.00 5.44 O ATOM 1374 CB ARG A 88 3.297 -6.887 0.619 1.00 2.03 C ATOM 1375 CG ARG A 88 3.578 -5.517 0.022 1.00 51.50 C ATOM 1376 CD ARG A 88 5.066 -5.201 0.030 1.00 42.43 C ATOM 1377 NE ARG A 88 5.539 -4.763 -1.281 1.00 2.41 N ATOM 1378 CZ ARG A 88 6.778 -4.344 -1.512 1.00 43.52 C ATOM 1379 NH1 ARG A 88 7.663 -4.307 -0.526 1.00 21.41 N ATOM 1380 NH2 ARG A 88 7.134 -3.962 -2.732 1.00 25.01 N ATOM 0 H ARG A 88 2.008 -5.382 2.126 1.00 24.22 H new ATOM 0 HA ARG A 88 1.218 -6.931 0.074 1.00 72.21 H new ATOM 0 HB2 ARG A 88 3.894 -7.010 1.522 1.00 2.03 H new ATOM 0 HB3 ARG A 88 3.621 -7.654 -0.084 1.00 2.03 H new ATOM 0 HG2 ARG A 88 3.203 -5.480 -1.001 1.00 51.50 H new ATOM 0 HG3 ARG A 88 3.040 -4.755 0.587 1.00 51.50 H new ATOM 0 HD2 ARG A 88 5.268 -4.423 0.767 1.00 42.43 H new ATOM 0 HD3 ARG A 88 5.623 -6.085 0.340 1.00 42.43 H new ATOM 0 HE ARG A 88 4.882 -4.780 -2.061 1.00 2.41 H new ATOM 0 HH11 ARG A 88 7.393 -4.601 0.413 1.00 21.41 H new ATOM 0 HH12 ARG A 88 8.614 -3.985 -0.706 1.00 21.41 H new ATOM 0 HH21 ARG A 88 6.456 -3.990 -3.493 1.00 25.01 H new ATOM 0 HH22 ARG A 88 8.086 -3.640 -2.908 1.00 25.01 H new ATOM 1394 N THR A 89 2.349 -8.976 2.428 1.00 72.35 N ATOM 1395 CA THR A 89 2.243 -10.336 2.944 1.00 20.42 C ATOM 1396 C THR A 89 0.819 -10.645 3.390 1.00 51.32 C ATOM 1397 O THR A 89 0.266 -11.692 3.052 1.00 55.11 O ATOM 1398 CB THR A 89 3.201 -10.561 4.129 1.00 71.35 C ATOM 1399 OG1 THR A 89 4.437 -11.112 3.661 1.00 23.51 O ATOM 1400 CG2 THR A 89 2.581 -11.497 5.156 1.00 52.31 C ATOM 0 H THR A 89 3.024 -8.390 2.919 1.00 72.35 H new ATOM 0 HA THR A 89 2.519 -11.007 2.130 1.00 20.42 H new ATOM 0 HB THR A 89 3.388 -9.598 4.604 1.00 71.35 H new ATOM 0 HG1 THR A 89 5.041 -11.251 4.420 1.00 23.51 H new ATOM 0 HG21 THR A 89 3.276 -11.641 5.983 1.00 52.31 H new ATOM 0 HG22 THR A 89 1.654 -11.063 5.532 1.00 52.31 H new ATOM 0 HG23 THR A 89 2.368 -12.459 4.690 1.00 52.31 H new ATOM 1408 N ARG A 90 0.230 -9.728 4.151 1.00 51.54 N ATOM 1409 CA ARG A 90 -1.131 -9.904 4.645 1.00 25.30 C ATOM 1410 C ARG A 90 -2.094 -10.185 3.495 1.00 55.01 C ATOM 1411 O ARG A 90 -3.120 -10.842 3.677 1.00 63.42 O ATOM 1412 CB ARG A 90 -1.584 -8.659 5.410 1.00 34.34 C ATOM 1413 CG ARG A 90 -1.392 -8.766 6.914 1.00 44.12 C ATOM 1414 CD ARG A 90 -0.115 -9.515 7.262 1.00 11.22 C ATOM 1415 NE ARG A 90 0.437 -9.088 8.545 1.00 64.42 N ATOM 1416 CZ ARG A 90 1.290 -9.816 9.256 1.00 31.41 C ATOM 1417 NH1 ARG A 90 1.688 -11.000 8.811 1.00 71.35 N ATOM 1418 NH2 ARG A 90 1.749 -9.361 10.413 1.00 13.45 N ATOM 0 H ARG A 90 0.674 -8.856 4.439 1.00 51.54 H new ATOM 0 HA ARG A 90 -1.138 -10.760 5.320 1.00 25.30 H new ATOM 0 HB2 ARG A 90 -1.030 -7.795 5.042 1.00 34.34 H new ATOM 0 HB3 ARG A 90 -2.638 -8.476 5.199 1.00 34.34 H new ATOM 0 HG2 ARG A 90 -1.359 -7.767 7.349 1.00 44.12 H new ATOM 0 HG3 ARG A 90 -2.247 -9.278 7.355 1.00 44.12 H new ATOM 0 HD2 ARG A 90 -0.319 -10.585 7.293 1.00 11.22 H new ATOM 0 HD3 ARG A 90 0.625 -9.355 6.478 1.00 11.22 H new ATOM 0 HE ARG A 90 0.152 -8.181 8.915 1.00 64.42 H new ATOM 0 HH11 ARG A 90 1.339 -11.354 7.920 1.00 71.35 H new ATOM 0 HH12 ARG A 90 2.343 -11.557 9.359 1.00 71.35 H new ATOM 0 HH21 ARG A 90 1.447 -8.450 10.759 1.00 13.45 H new ATOM 0 HH22 ARG A 90 2.404 -9.922 10.958 1.00 13.45 H new ATOM 1432 N LEU A 91 -1.757 -9.683 2.312 1.00 22.04 N ATOM 1433 CA LEU A 91 -2.592 -9.879 1.132 1.00 61.43 C ATOM 1434 C LEU A 91 -2.303 -11.226 0.480 1.00 63.50 C ATOM 1435 O LEU A 91 -3.173 -11.815 -0.163 1.00 70.43 O ATOM 1436 CB LEU A 91 -2.359 -8.751 0.124 1.00 31.13 C ATOM 1437 CG LEU A 91 -2.665 -9.084 -1.336 1.00 4.35 C ATOM 1438 CD1 LEU A 91 -4.162 -9.256 -1.542 1.00 33.12 C ATOM 1439 CD2 LEU A 91 -2.120 -7.999 -2.255 1.00 31.14 C ATOM 0 H LEU A 91 -0.912 -9.137 2.144 1.00 22.04 H new ATOM 0 HA LEU A 91 -3.635 -9.865 1.449 1.00 61.43 H new ATOM 0 HB2 LEU A 91 -2.970 -7.897 0.417 1.00 31.13 H new ATOM 0 HB3 LEU A 91 -1.317 -8.437 0.194 1.00 31.13 H new ATOM 0 HG LEU A 91 -2.174 -10.025 -1.585 1.00 4.35 H new ATOM 0 HD11 LEU A 91 -4.361 -9.493 -2.587 1.00 33.12 H new ATOM 0 HD12 LEU A 91 -4.525 -10.067 -0.911 1.00 33.12 H new ATOM 0 HD13 LEU A 91 -4.675 -8.332 -1.276 1.00 33.12 H new ATOM 0 HD21 LEU A 91 -2.347 -8.252 -3.291 1.00 31.14 H new ATOM 0 HD22 LEU A 91 -2.583 -7.044 -2.005 1.00 31.14 H new ATOM 0 HD23 LEU A 91 -1.040 -7.923 -2.128 1.00 31.14 H new ATOM 1451 N GLU A 92 -1.077 -11.711 0.650 1.00 55.31 N ATOM 1452 CA GLU A 92 -0.676 -12.991 0.079 1.00 31.34 C ATOM 1453 C GLU A 92 -1.395 -14.147 0.770 1.00 40.40 C ATOM 1454 O GLU A 92 -2.076 -14.942 0.122 1.00 53.25 O ATOM 1455 CB GLU A 92 0.839 -13.176 0.198 1.00 5.32 C ATOM 1456 CG GLU A 92 1.241 -14.409 0.989 1.00 64.25 C ATOM 1457 CD GLU A 92 2.718 -14.729 0.858 1.00 63.53 C ATOM 1458 OE1 GLU A 92 3.061 -15.625 0.057 1.00 21.22 O ATOM 1459 OE2 GLU A 92 3.529 -14.086 1.556 1.00 20.50 O ATOM 0 H GLU A 92 -0.345 -11.237 1.178 1.00 55.31 H new ATOM 0 HA GLU A 92 -0.954 -12.991 -0.975 1.00 31.34 H new ATOM 0 HB2 GLU A 92 1.268 -13.240 -0.802 1.00 5.32 H new ATOM 0 HB3 GLU A 92 1.268 -12.294 0.673 1.00 5.32 H new ATOM 0 HG2 GLU A 92 0.998 -14.257 2.041 1.00 64.25 H new ATOM 0 HG3 GLU A 92 0.656 -15.263 0.647 1.00 64.25 H new ATOM 1467 N ILE A 93 -1.238 -14.230 2.087 1.00 70.43 N ATOM 1468 CA ILE A 93 -1.873 -15.287 2.864 1.00 14.44 C ATOM 1469 C ILE A 93 -3.257 -15.617 2.316 1.00 35.43 C ATOM 1470 O ILE A 93 -3.606 -16.786 2.148 1.00 14.33 O ATOM 1471 CB ILE A 93 -2.001 -14.893 4.348 1.00 52.53 C ATOM 1472 CG1 ILE A 93 -0.703 -15.208 5.096 1.00 44.10 C ATOM 1473 CG2 ILE A 93 -3.176 -15.615 4.988 1.00 41.30 C ATOM 1474 CD1 ILE A 93 0.543 -14.945 4.281 1.00 45.04 C ATOM 0 H ILE A 93 -0.678 -13.579 2.637 1.00 70.43 H new ATOM 0 HA ILE A 93 -1.234 -16.167 2.783 1.00 14.44 H new ATOM 0 HB ILE A 93 -2.182 -13.820 4.409 1.00 52.53 H new ATOM 0 HG12 ILE A 93 -0.664 -14.611 6.007 1.00 44.10 H new ATOM 0 HG13 ILE A 93 -0.714 -16.254 5.401 1.00 44.10 H new ATOM 0 HG21 ILE A 93 -3.253 -15.326 6.036 1.00 41.30 H new ATOM 0 HG22 ILE A 93 -4.096 -15.345 4.469 1.00 41.30 H new ATOM 0 HG23 ILE A 93 -3.023 -16.692 4.919 1.00 41.30 H new ATOM 0 HD11 ILE A 93 1.424 -15.190 4.874 1.00 45.04 H new ATOM 0 HD12 ILE A 93 0.527 -15.562 3.383 1.00 45.04 H new ATOM 0 HD13 ILE A 93 0.577 -13.893 3.998 1.00 45.04 H new ATOM 1486 N LEU A 94 -4.040 -14.580 2.039 1.00 72.33 N ATOM 1487 CA LEU A 94 -5.386 -14.761 1.508 1.00 43.54 C ATOM 1488 C LEU A 94 -5.361 -15.590 0.227 1.00 12.51 C ATOM 1489 O LEU A 94 -6.192 -16.476 0.035 1.00 42.10 O ATOM 1490 CB LEU A 94 -6.035 -13.401 1.236 1.00 23.30 C ATOM 1491 CG LEU A 94 -7.192 -13.014 2.158 1.00 62.11 C ATOM 1492 CD1 LEU A 94 -7.213 -11.510 2.385 1.00 31.55 C ATOM 1493 CD2 LEU A 94 -8.517 -13.485 1.577 1.00 41.51 C ATOM 0 H LEU A 94 -3.766 -13.607 2.173 1.00 72.33 H new ATOM 0 HA LEU A 94 -5.974 -15.296 2.253 1.00 43.54 H new ATOM 0 HB2 LEU A 94 -5.266 -12.632 1.309 1.00 23.30 H new ATOM 0 HB3 LEU A 94 -6.397 -13.393 0.208 1.00 23.30 H new ATOM 0 HG LEU A 94 -7.045 -13.505 3.120 1.00 62.11 H new ATOM 0 HD11 LEU A 94 -8.043 -11.253 3.043 1.00 31.55 H new ATOM 0 HD12 LEU A 94 -6.275 -11.198 2.845 1.00 31.55 H new ATOM 0 HD13 LEU A 94 -7.336 -11.000 1.430 1.00 31.55 H new ATOM 0 HD21 LEU A 94 -9.329 -13.201 2.246 1.00 41.51 H new ATOM 0 HD22 LEU A 94 -8.672 -13.023 0.602 1.00 41.51 H new ATOM 0 HD23 LEU A 94 -8.501 -14.569 1.466 1.00 41.51 H new