USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 350 hydrogens (5 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.00396 K(o=-0.004,f=-2.4!) USER MOD Single : A 13 HIS : no HD1:sc= -0.205 X(o=-0.2,f=0.035) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.021) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0538 X(o=-0.054,f=-0.27) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.84 K(o=-0.84,f=-1.4) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0572 K(o=-0.057,f=-1.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.562 3.591 -1.693 1.00 54.22 C HETATM 2 O ACE A 1 10.561 4.144 -2.153 1.00 14.44 O HETATM 3 CH3 ACE A 1 9.624 2.241 -1.067 1.00 23.50 C HETATM 0 H1 ACE A 1 9.291 2.305 -0.031 1.00 23.50 H new HETATM 0 H2 ACE A 1 8.977 1.556 -1.615 1.00 23.50 H new HETATM 0 H3 ACE A 1 10.650 1.873 -1.097 1.00 23.50 H new ATOM 7 N SER A 2 8.353 4.144 -1.715 1.00 42.55 N ATOM 8 CA SER A 2 8.126 5.462 -2.298 1.00 24.02 C ATOM 9 C SER A 2 7.721 6.468 -1.225 1.00 35.43 C ATOM 10 O SER A 2 8.514 7.319 -0.823 1.00 53.41 O ATOM 11 CB SER A 2 7.045 5.386 -3.377 1.00 51.42 C ATOM 12 OG SER A 2 7.566 4.860 -4.585 1.00 71.13 O ATOM 0 H SER A 2 7.516 3.700 -1.336 1.00 42.55 H new ATOM 0 HA SER A 2 9.059 5.797 -2.752 1.00 24.02 H new ATOM 0 HB2 SER A 2 6.223 4.760 -3.029 1.00 51.42 H new ATOM 0 HB3 SER A 2 6.635 6.380 -3.556 1.00 51.42 H new ATOM 0 HG SER A 2 6.855 4.820 -5.258 1.00 71.13 H new ATOM 18 N LYS A 3 6.479 6.363 -0.764 1.00 33.31 N ATOM 19 CA LYS A 3 5.965 7.261 0.264 1.00 71.45 C ATOM 20 C LYS A 3 6.868 7.255 1.493 1.00 62.34 C ATOM 21 O LYS A 3 7.039 8.279 2.155 1.00 33.13 O ATOM 22 CB LYS A 3 4.544 6.855 0.660 1.00 34.11 C ATOM 23 CG LYS A 3 3.464 7.672 -0.027 1.00 55.14 C ATOM 24 CD LYS A 3 2.837 8.679 0.922 1.00 13.12 C ATOM 25 CE LYS A 3 2.127 9.792 0.166 1.00 71.42 C ATOM 26 NZ LYS A 3 0.646 9.647 0.227 1.00 21.21 N ATOM 0 H LYS A 3 5.809 5.664 -1.086 1.00 33.31 H new ATOM 0 HA LYS A 3 5.947 8.271 -0.147 1.00 71.45 H new ATOM 0 HB2 LYS A 3 4.397 5.801 0.423 1.00 34.11 H new ATOM 0 HB3 LYS A 3 4.434 6.957 1.740 1.00 34.11 H new ATOM 0 HG2 LYS A 3 3.891 8.195 -0.883 1.00 55.14 H new ATOM 0 HG3 LYS A 3 2.693 7.005 -0.413 1.00 55.14 H new ATOM 0 HD2 LYS A 3 2.127 8.172 1.575 1.00 13.12 H new ATOM 0 HD3 LYS A 3 3.609 9.107 1.561 1.00 13.12 H new ATOM 0 HE2 LYS A 3 2.415 10.756 0.585 1.00 71.42 H new ATOM 0 HE3 LYS A 3 2.450 9.787 -0.875 1.00 71.42 H new ATOM 0 HZ1 LYS A 3 0.199 10.424 -0.300 1.00 21.21 H new ATOM 0 HZ2 LYS A 3 0.368 8.738 -0.195 1.00 21.21 H new ATOM 0 HZ3 LYS A 3 0.335 9.677 1.219 1.00 21.21 H new ATOM 40 N LEU A 4 7.446 6.096 1.791 1.00 51.31 N ATOM 41 CA LEU A 4 8.334 5.958 2.940 1.00 72.40 C ATOM 42 C LEU A 4 9.496 6.942 2.852 1.00 14.13 C ATOM 43 O LEU A 4 10.063 7.342 3.870 1.00 32.00 O ATOM 44 CB LEU A 4 8.868 4.527 3.027 1.00 62.12 C ATOM 45 CG LEU A 4 8.330 3.678 4.179 1.00 1.33 C ATOM 46 CD1 LEU A 4 8.848 4.197 5.512 1.00 43.24 C ATOM 47 CD2 LEU A 4 6.809 3.664 4.166 1.00 75.21 C ATOM 0 H LEU A 4 7.316 5.239 1.253 1.00 51.31 H new ATOM 0 HA LEU A 4 7.761 6.181 3.840 1.00 72.40 H new ATOM 0 HB2 LEU A 4 8.640 4.018 2.090 1.00 62.12 H new ATOM 0 HB3 LEU A 4 9.954 4.570 3.111 1.00 62.12 H new ATOM 0 HG LEU A 4 8.684 2.656 4.047 1.00 1.33 H new ATOM 0 HD11 LEU A 4 8.455 3.580 6.320 1.00 43.24 H new ATOM 0 HD12 LEU A 4 9.937 4.155 5.520 1.00 43.24 H new ATOM 0 HD13 LEU A 4 8.524 5.228 5.652 1.00 43.24 H new ATOM 0 HD21 LEU A 4 6.444 3.055 4.993 1.00 75.21 H new ATOM 0 HD22 LEU A 4 6.435 4.682 4.272 1.00 75.21 H new ATOM 0 HD23 LEU A 4 6.457 3.245 3.223 1.00 75.21 H new ATOM 59 N LEU A 5 9.844 7.331 1.631 1.00 72.23 N ATOM 60 CA LEU A 5 10.937 8.271 1.410 1.00 40.14 C ATOM 61 C LEU A 5 10.720 9.555 2.203 1.00 13.34 C ATOM 62 O LEU A 5 11.675 10.246 2.561 1.00 52.44 O ATOM 63 CB LEU A 5 11.064 8.594 -0.080 1.00 44.32 C ATOM 64 CG LEU A 5 12.437 9.080 -0.547 1.00 23.24 C ATOM 65 CD1 LEU A 5 13.127 8.011 -1.380 1.00 73.30 C ATOM 66 CD2 LEU A 5 12.305 10.373 -1.338 1.00 61.21 C ATOM 0 H LEU A 5 9.385 7.010 0.778 1.00 72.23 H new ATOM 0 HA LEU A 5 11.860 7.805 1.755 1.00 40.14 H new ATOM 0 HB2 LEU A 5 10.804 7.701 -0.648 1.00 44.32 H new ATOM 0 HB3 LEU A 5 10.326 9.357 -0.330 1.00 44.32 H new ATOM 0 HG LEU A 5 13.050 9.277 0.333 1.00 23.24 H new ATOM 0 HD11 LEU A 5 14.102 8.375 -1.703 1.00 73.30 H new ATOM 0 HD12 LEU A 5 13.256 7.110 -0.781 1.00 73.30 H new ATOM 0 HD13 LEU A 5 12.518 7.781 -2.254 1.00 73.30 H new ATOM 0 HD21 LEU A 5 13.292 10.704 -1.662 1.00 61.21 H new ATOM 0 HD22 LEU A 5 11.675 10.203 -2.211 1.00 61.21 H new ATOM 0 HD23 LEU A 5 11.854 11.140 -0.709 1.00 61.21 H new ATOM 78 N LEU A 6 9.458 9.868 2.478 1.00 3.32 N ATOM 79 CA LEU A 6 9.115 11.069 3.233 1.00 72.25 C ATOM 80 C LEU A 6 9.374 10.869 4.722 1.00 30.43 C ATOM 81 O LEU A 6 9.916 11.747 5.391 1.00 3.04 O ATOM 82 CB LEU A 6 7.648 11.437 3.003 1.00 32.44 C ATOM 83 CG LEU A 6 7.393 12.715 2.204 1.00 3.23 C ATOM 84 CD1 LEU A 6 6.259 12.508 1.212 1.00 22.05 C ATOM 85 CD2 LEU A 6 7.082 13.875 3.139 1.00 54.12 C ATOM 0 H LEU A 6 8.656 9.307 2.190 1.00 3.32 H new ATOM 0 HA LEU A 6 9.747 11.884 2.880 1.00 72.25 H new ATOM 0 HB2 LEU A 6 7.163 10.608 2.488 1.00 32.44 H new ATOM 0 HB3 LEU A 6 7.163 11.537 3.974 1.00 32.44 H new ATOM 0 HG LEU A 6 8.297 12.957 1.645 1.00 3.23 H new ATOM 0 HD11 LEU A 6 6.092 13.429 0.653 1.00 22.05 H new ATOM 0 HD12 LEU A 6 6.521 11.706 0.522 1.00 22.05 H new ATOM 0 HD13 LEU A 6 5.349 12.240 1.750 1.00 22.05 H new ATOM 0 HD21 LEU A 6 6.903 14.777 2.553 1.00 54.12 H new ATOM 0 HD22 LEU A 6 6.194 13.641 3.726 1.00 54.12 H new ATOM 0 HD23 LEU A 6 7.926 14.039 3.809 1.00 54.12 H new ATOM 97 N ASN A 7 8.984 9.706 5.234 1.00 22.25 N ATOM 98 CA ASN A 7 9.176 9.389 6.645 1.00 0.31 C ATOM 99 C ASN A 7 10.645 9.520 7.037 1.00 33.02 C ATOM 100 O ASN A 7 10.967 9.809 8.189 1.00 63.33 O ATOM 101 CB ASN A 7 8.681 7.973 6.943 1.00 22.52 C ATOM 102 CG ASN A 7 7.175 7.849 6.821 1.00 73.55 C ATOM 103 OD1 ASN A 7 6.659 7.405 5.794 1.00 12.44 O ATOM 104 ND2 ASN A 7 6.462 8.241 7.870 1.00 75.12 N ATOM 0 H ASN A 7 8.533 8.968 4.693 1.00 22.25 H new ATOM 0 HA ASN A 7 8.597 10.100 7.234 1.00 0.31 H new ATOM 0 HB2 ASN A 7 9.157 7.273 6.257 1.00 22.52 H new ATOM 0 HB3 ASN A 7 8.986 7.689 7.950 1.00 22.52 H new ATOM 0 HD21 ASN A 7 5.444 8.181 7.846 1.00 75.12 H new ATOM 0 HD22 ASN A 7 6.932 8.602 8.700 1.00 75.12 H new ATOM 111 N GLY A 8 11.531 9.306 6.070 1.00 63.33 N ATOM 112 CA GLY A 8 12.955 9.405 6.333 1.00 20.51 C ATOM 113 C GLY A 8 13.489 10.807 6.117 1.00 34.20 C ATOM 114 O GLY A 8 14.355 11.270 6.859 1.00 44.14 O ATOM 0 H GLY A 8 11.288 9.066 5.109 1.00 63.33 H new ATOM 0 HA2 GLY A 8 13.154 9.098 7.360 1.00 20.51 H new ATOM 0 HA3 GLY A 8 13.490 8.712 5.684 1.00 20.51 H new ATOM 118 N PHE A 9 12.972 11.484 5.097 1.00 14.45 N ATOM 119 CA PHE A 9 13.403 12.841 4.784 1.00 44.51 C ATOM 120 C PHE A 9 12.960 13.818 5.870 1.00 60.25 C ATOM 121 O PHE A 9 13.464 14.938 5.955 1.00 35.03 O ATOM 122 CB PHE A 9 12.842 13.278 3.429 1.00 33.03 C ATOM 123 CG PHE A 9 13.379 14.598 2.954 1.00 23.45 C ATOM 124 CD1 PHE A 9 14.711 14.730 2.597 1.00 25.14 C ATOM 125 CD2 PHE A 9 12.553 15.706 2.866 1.00 75.02 C ATOM 126 CE1 PHE A 9 15.209 15.943 2.160 1.00 64.23 C ATOM 127 CE2 PHE A 9 13.045 16.921 2.428 1.00 13.14 C ATOM 128 CZ PHE A 9 14.375 17.040 2.076 1.00 10.11 C ATOM 0 H PHE A 9 12.254 11.115 4.473 1.00 14.45 H new ATOM 0 HA PHE A 9 14.492 12.847 4.737 1.00 44.51 H new ATOM 0 HB2 PHE A 9 13.071 12.514 2.687 1.00 33.03 H new ATOM 0 HB3 PHE A 9 11.756 13.340 3.498 1.00 33.03 H new ATOM 0 HD1 PHE A 9 15.368 13.875 2.661 1.00 25.14 H new ATOM 0 HD2 PHE A 9 11.513 15.620 3.143 1.00 75.02 H new ATOM 0 HE1 PHE A 9 16.249 16.033 1.885 1.00 64.23 H new ATOM 0 HE2 PHE A 9 12.390 17.777 2.361 1.00 13.14 H new ATOM 0 HZ PHE A 9 14.762 17.989 1.736 1.00 10.11 H new ATOM 138 N ASP A 10 12.014 13.385 6.696 1.00 64.42 N ATOM 139 CA ASP A 10 11.502 14.219 7.777 1.00 45.03 C ATOM 140 C ASP A 10 12.451 14.203 8.971 1.00 0.23 C ATOM 141 O ASP A 10 12.472 15.138 9.772 1.00 32.25 O ATOM 142 CB ASP A 10 10.114 13.741 8.205 1.00 25.44 C ATOM 143 CG ASP A 10 9.024 14.732 7.848 1.00 64.21 C ATOM 144 OD1 ASP A 10 9.159 15.414 6.810 1.00 23.13 O ATOM 145 OD2 ASP A 10 8.036 14.825 8.605 1.00 21.22 O ATOM 0 H ASP A 10 11.586 12.461 6.638 1.00 64.42 H new ATOM 0 HA ASP A 10 11.427 15.242 7.410 1.00 45.03 H new ATOM 0 HB2 ASP A 10 9.900 12.784 7.730 1.00 25.44 H new ATOM 0 HB3 ASP A 10 10.108 13.571 9.282 1.00 25.44 H new ATOM 150 N ASP A 11 13.234 13.136 9.085 1.00 75.33 N ATOM 151 CA ASP A 11 14.185 12.998 10.182 1.00 74.14 C ATOM 152 C ASP A 11 15.534 13.605 9.810 1.00 11.24 C ATOM 153 O ASP A 11 16.238 14.147 10.663 1.00 62.15 O ATOM 154 CB ASP A 11 14.359 11.524 10.551 1.00 0.14 C ATOM 155 CG ASP A 11 13.615 11.153 11.819 1.00 4.44 C ATOM 156 OD1 ASP A 11 12.414 10.825 11.729 1.00 53.05 O ATOM 157 OD2 ASP A 11 14.235 11.191 12.903 1.00 62.24 O ATOM 0 H ASP A 11 13.229 12.353 8.431 1.00 75.33 H new ATOM 0 HA ASP A 11 13.790 13.536 11.044 1.00 74.14 H new ATOM 0 HB2 ASP A 11 14.003 10.902 9.729 1.00 0.14 H new ATOM 0 HB3 ASP A 11 15.420 11.307 10.679 1.00 0.14 H new ATOM 162 N VAL A 12 15.889 13.510 8.533 1.00 53.01 N ATOM 163 CA VAL A 12 17.154 14.050 8.049 1.00 75.15 C ATOM 164 C VAL A 12 17.112 15.572 7.984 1.00 44.43 C ATOM 165 O VAL A 12 18.140 16.238 8.117 1.00 14.43 O ATOM 166 CB VAL A 12 17.502 13.497 6.654 1.00 65.10 C ATOM 167 CG1 VAL A 12 16.586 14.095 5.598 1.00 72.34 C ATOM 168 CG2 VAL A 12 18.962 13.771 6.322 1.00 34.04 C ATOM 0 H VAL A 12 15.318 13.064 7.815 1.00 53.01 H new ATOM 0 HA VAL A 12 17.923 13.741 8.757 1.00 75.15 H new ATOM 0 HB VAL A 12 17.351 12.418 6.662 1.00 65.10 H new ATOM 0 HG11 VAL A 12 16.847 13.692 4.619 1.00 72.34 H new ATOM 0 HG12 VAL A 12 15.551 13.843 5.829 1.00 72.34 H new ATOM 0 HG13 VAL A 12 16.702 15.179 5.587 1.00 72.34 H new ATOM 0 HG21 VAL A 12 19.191 13.374 5.333 1.00 34.04 H new ATOM 0 HG22 VAL A 12 19.142 14.846 6.332 1.00 34.04 H new ATOM 0 HG23 VAL A 12 19.600 13.290 7.063 1.00 34.04 H new ATOM 178 N HIS A 13 15.918 16.119 7.778 1.00 30.53 N ATOM 179 CA HIS A 13 15.742 17.564 7.697 1.00 41.22 C ATOM 180 C HIS A 13 16.050 18.225 9.037 1.00 45.42 C ATOM 181 O HIS A 13 16.409 19.402 9.092 1.00 31.12 O ATOM 182 CB HIS A 13 14.315 17.902 7.265 1.00 71.03 C ATOM 183 CG HIS A 13 14.243 18.973 6.221 1.00 51.43 C ATOM 184 ND1 HIS A 13 13.778 20.246 6.479 1.00 61.32 N ATOM 185 CD2 HIS A 13 14.582 18.957 4.910 1.00 33.13 C ATOM 186 CE1 HIS A 13 13.833 20.965 5.372 1.00 34.10 C ATOM 187 NE2 HIS A 13 14.317 20.206 4.405 1.00 1.25 N ATOM 0 H HIS A 13 15.058 15.583 7.664 1.00 30.53 H new ATOM 0 HA HIS A 13 16.440 17.949 6.953 1.00 41.22 H new ATOM 0 HB2 HIS A 13 13.837 17.000 6.882 1.00 71.03 H new ATOM 0 HB3 HIS A 13 13.745 18.219 8.139 1.00 71.03 H new ATOM 0 HD2 HIS A 13 14.986 18.118 4.363 1.00 33.13 H new ATOM 0 HE1 HIS A 13 13.533 21.998 5.274 1.00 34.10 H new ATOM 0 HE2 HIS A 13 14.469 20.500 3.440 1.00 1.25 H new ATOM 195 N PHE A 14 15.908 17.461 10.115 1.00 41.43 N ATOM 196 CA PHE A 14 16.170 17.974 11.455 1.00 73.42 C ATOM 197 C PHE A 14 17.660 17.921 11.776 1.00 65.42 C ATOM 198 O PHE A 14 18.200 18.818 12.424 1.00 41.41 O ATOM 199 CB PHE A 14 15.384 17.170 12.493 1.00 10.23 C ATOM 200 CG PHE A 14 15.735 17.519 13.912 1.00 70.55 C ATOM 201 CD1 PHE A 14 15.809 18.842 14.316 1.00 33.40 C ATOM 202 CD2 PHE A 14 15.992 16.523 14.840 1.00 32.31 C ATOM 203 CE1 PHE A 14 16.131 19.166 15.621 1.00 62.45 C ATOM 204 CE2 PHE A 14 16.314 16.841 16.146 1.00 62.51 C ATOM 205 CZ PHE A 14 16.385 18.164 16.536 1.00 22.53 C ATOM 0 H PHE A 14 15.613 16.485 10.087 1.00 41.43 H new ATOM 0 HA PHE A 14 15.846 19.014 11.489 1.00 73.42 H new ATOM 0 HB2 PHE A 14 14.318 17.337 12.339 1.00 10.23 H new ATOM 0 HB3 PHE A 14 15.567 16.107 12.333 1.00 10.23 H new ATOM 0 HD1 PHE A 14 15.613 19.629 13.603 1.00 33.40 H new ATOM 0 HD2 PHE A 14 15.940 15.487 14.540 1.00 32.31 H new ATOM 0 HE1 PHE A 14 16.184 20.201 15.924 1.00 62.45 H new ATOM 0 HE2 PHE A 14 16.510 16.056 16.861 1.00 62.51 H new ATOM 0 HZ PHE A 14 16.639 18.414 17.555 1.00 22.53 H new ATOM 215 N LEU A 15 18.321 16.862 11.319 1.00 55.34 N ATOM 216 CA LEU A 15 19.749 16.690 11.557 1.00 45.32 C ATOM 217 C LEU A 15 20.534 17.902 11.063 1.00 74.33 C ATOM 218 O LEU A 15 21.524 18.304 11.672 1.00 31.30 O ATOM 219 CB LEU A 15 20.254 15.424 10.862 1.00 55.21 C ATOM 220 CG LEU A 15 21.770 15.304 10.704 1.00 74.34 C ATOM 221 CD1 LEU A 15 22.456 15.394 12.057 1.00 5.15 C ATOM 222 CD2 LEU A 15 22.131 14.000 10.006 1.00 2.51 C ATOM 0 H LEU A 15 17.890 16.110 10.782 1.00 55.34 H new ATOM 0 HA LEU A 15 19.903 16.593 12.632 1.00 45.32 H new ATOM 0 HB2 LEU A 15 19.898 14.559 11.422 1.00 55.21 H new ATOM 0 HB3 LEU A 15 19.800 15.372 9.872 1.00 55.21 H new ATOM 0 HG LEU A 15 22.119 16.132 10.087 1.00 74.34 H new ATOM 0 HD11 LEU A 15 23.534 15.307 11.925 1.00 5.15 H new ATOM 0 HD12 LEU A 15 22.224 16.353 12.520 1.00 5.15 H new ATOM 0 HD13 LEU A 15 22.103 14.587 12.699 1.00 5.15 H new ATOM 0 HD21 LEU A 15 23.214 13.931 9.902 1.00 2.51 H new ATOM 0 HD22 LEU A 15 21.769 13.159 10.597 1.00 2.51 H new ATOM 0 HD23 LEU A 15 21.669 13.976 9.019 1.00 2.51 H new ATOM 234 N GLY A 16 20.082 18.481 9.954 1.00 13.25 N ATOM 235 CA GLY A 16 20.751 19.642 9.398 1.00 4.45 C ATOM 236 C GLY A 16 20.893 20.767 10.405 1.00 64.01 C ATOM 237 O GLY A 16 22.005 21.126 10.791 1.00 4.54 O ATOM 0 H GLY A 16 19.265 18.166 9.431 1.00 13.25 H new ATOM 0 HA2 GLY A 16 21.739 19.352 9.040 1.00 4.45 H new ATOM 0 HA3 GLY A 16 20.192 20.001 8.534 1.00 4.45 H new ATOM 241 N SER A 17 19.764 21.325 10.829 1.00 3.24 N ATOM 242 CA SER A 17 19.768 22.420 11.793 1.00 72.31 C ATOM 243 C SER A 17 20.595 22.058 13.023 1.00 34.10 C ATOM 244 O SER A 17 21.241 22.915 13.624 1.00 13.00 O ATOM 245 CB SER A 17 18.337 22.765 12.210 1.00 72.13 C ATOM 246 OG SER A 17 17.973 24.059 11.760 1.00 32.34 O ATOM 0 H SER A 17 18.835 21.038 10.521 1.00 3.24 H new ATOM 0 HA SER A 17 20.220 23.290 11.316 1.00 72.31 H new ATOM 0 HB2 SER A 17 17.647 22.027 11.801 1.00 72.13 H new ATOM 0 HB3 SER A 17 18.249 22.716 13.295 1.00 72.13 H new ATOM 0 HG SER A 17 17.054 24.255 12.037 1.00 32.34 H new ATOM 252 N ASN A 18 20.568 20.781 13.391 1.00 3.12 N ATOM 253 CA ASN A 18 21.315 20.304 14.550 1.00 14.30 C ATOM 254 C ASN A 18 22.818 20.397 14.305 1.00 74.43 C ATOM 255 O ASN A 18 23.554 20.971 15.106 1.00 2.43 O ATOM 256 CB ASN A 18 20.927 18.860 14.873 1.00 30.13 C ATOM 257 CG ASN A 18 20.667 18.648 16.352 1.00 0.23 C ATOM 258 OD1 ASN A 18 21.518 18.942 17.192 1.00 62.13 O ATOM 259 ND2 ASN A 18 19.486 18.136 16.678 1.00 60.42 N ATOM 0 H ASN A 18 20.038 20.058 12.904 1.00 3.12 H new ATOM 0 HA ASN A 18 21.064 20.939 15.400 1.00 14.30 H new ATOM 0 HB2 ASN A 18 20.034 18.591 14.308 1.00 30.13 H new ATOM 0 HB3 ASN A 18 21.724 18.191 14.547 1.00 30.13 H new ATOM 0 HD21 ASN A 18 19.254 17.972 17.658 1.00 60.42 H new ATOM 0 HD22 ASN A 18 18.811 17.907 15.949 1.00 60.42 H new ATOM 266 N VAL A 19 23.266 19.827 13.191 1.00 70.34 N ATOM 267 CA VAL A 19 24.681 19.846 12.838 1.00 34.21 C ATOM 268 C VAL A 19 25.243 21.261 12.900 1.00 4.24 C ATOM 269 O VAL A 19 26.422 21.459 13.196 1.00 15.00 O ATOM 270 CB VAL A 19 24.915 19.273 11.427 1.00 2.55 C ATOM 271 CG1 VAL A 19 26.395 19.308 11.076 1.00 12.03 C ATOM 272 CG2 VAL A 19 24.369 17.857 11.330 1.00 54.21 C ATOM 0 H VAL A 19 22.670 19.346 12.517 1.00 70.34 H new ATOM 0 HA VAL A 19 25.198 19.221 13.566 1.00 34.21 H new ATOM 0 HB VAL A 19 24.380 19.894 10.708 1.00 2.55 H new ATOM 0 HG11 VAL A 19 26.542 18.900 10.076 1.00 12.03 H new ATOM 0 HG12 VAL A 19 26.751 20.338 11.103 1.00 12.03 H new ATOM 0 HG13 VAL A 19 26.954 18.712 11.797 1.00 12.03 H new ATOM 0 HG21 VAL A 19 24.543 17.468 10.327 1.00 54.21 H new ATOM 0 HG22 VAL A 19 24.874 17.222 12.058 1.00 54.21 H new ATOM 0 HG23 VAL A 19 23.299 17.865 11.536 1.00 54.21 H new ATOM 282 N MET A 20 24.393 22.243 12.620 1.00 12.23 N ATOM 283 CA MET A 20 24.805 23.642 12.646 1.00 24.33 C ATOM 284 C MET A 20 24.926 24.146 14.081 1.00 42.32 C ATOM 285 O MET A 20 25.791 24.966 14.388 1.00 14.15 O ATOM 286 CB MET A 20 23.807 24.505 11.872 1.00 21.42 C ATOM 287 CG MET A 20 24.182 25.977 11.828 1.00 25.03 C ATOM 288 SD MET A 20 22.769 27.044 11.490 1.00 1.45 S ATOM 289 CE MET A 20 22.600 27.889 13.061 1.00 42.54 C ATOM 0 H MET A 20 23.414 22.096 12.372 1.00 12.23 H new ATOM 0 HA MET A 20 25.783 23.716 12.170 1.00 24.33 H new ATOM 0 HB2 MET A 20 23.728 24.128 10.852 1.00 21.42 H new ATOM 0 HB3 MET A 20 22.822 24.403 12.327 1.00 21.42 H new ATOM 0 HG2 MET A 20 24.628 26.263 12.780 1.00 25.03 H new ATOM 0 HG3 MET A 20 24.941 26.132 11.061 1.00 25.03 H new ATOM 0 HE1 MET A 20 21.764 28.587 13.011 1.00 42.54 H new ATOM 0 HE2 MET A 20 22.416 27.159 13.849 1.00 42.54 H new ATOM 0 HE3 MET A 20 23.517 28.436 13.280 1.00 42.54 H new ATOM 299 N GLU A 21 24.054 23.651 14.953 1.00 31.02 N ATOM 300 CA GLU A 21 24.064 24.054 16.355 1.00 74.34 C ATOM 301 C GLU A 21 25.285 23.489 17.075 1.00 73.44 C ATOM 302 O GLU A 21 25.806 24.100 18.007 1.00 73.13 O ATOM 303 CB GLU A 21 22.785 23.585 17.052 1.00 53.32 C ATOM 304 CG GLU A 21 22.863 23.641 18.568 1.00 13.12 C ATOM 305 CD GLU A 21 21.595 24.185 19.198 1.00 2.20 C ATOM 306 OE1 GLU A 21 21.333 25.397 19.053 1.00 1.41 O ATOM 307 OE2 GLU A 21 20.865 23.398 19.836 1.00 61.22 O ATOM 0 H GLU A 21 23.332 22.971 14.714 1.00 31.02 H new ATOM 0 HA GLU A 21 24.113 25.142 16.394 1.00 74.34 H new ATOM 0 HB2 GLU A 21 21.951 24.202 16.716 1.00 53.32 H new ATOM 0 HB3 GLU A 21 22.568 22.562 16.745 1.00 53.32 H new ATOM 0 HG2 GLU A 21 23.056 22.641 18.955 1.00 13.12 H new ATOM 0 HG3 GLU A 21 23.707 24.265 18.862 1.00 13.12 H new ATOM 314 N GLU A 22 25.734 22.317 16.635 1.00 43.53 N ATOM 315 CA GLU A 22 26.893 21.669 17.238 1.00 12.31 C ATOM 316 C GLU A 22 28.191 22.277 16.714 1.00 73.23 C ATOM 317 O GLU A 22 29.197 22.322 17.421 1.00 35.23 O ATOM 318 CB GLU A 22 26.869 20.166 16.954 1.00 23.13 C ATOM 319 CG GLU A 22 25.538 19.507 17.273 1.00 12.04 C ATOM 320 CD GLU A 22 25.295 19.374 18.764 1.00 22.13 C ATOM 321 OE1 GLU A 22 24.802 20.345 19.375 1.00 41.12 O ATOM 322 OE2 GLU A 22 25.599 18.297 19.320 1.00 14.42 O ATOM 0 H GLU A 22 25.313 21.798 15.864 1.00 43.53 H new ATOM 0 HA GLU A 22 26.847 21.829 18.315 1.00 12.31 H new ATOM 0 HB2 GLU A 22 27.104 20.000 15.903 1.00 23.13 H new ATOM 0 HB3 GLU A 22 27.653 19.682 17.537 1.00 23.13 H new ATOM 0 HG2 GLU A 22 24.732 20.091 16.828 1.00 12.04 H new ATOM 0 HG3 GLU A 22 25.507 18.519 16.814 1.00 12.04 H new ATOM 329 N GLN A 23 28.159 22.742 15.469 1.00 71.31 N ATOM 330 CA GLN A 23 29.333 23.345 14.849 1.00 12.12 C ATOM 331 C GLN A 23 29.410 24.835 15.166 1.00 63.12 C ATOM 332 O GLN A 23 30.484 25.435 15.115 1.00 51.45 O ATOM 333 CB GLN A 23 29.301 23.134 13.334 1.00 11.54 C ATOM 334 CG GLN A 23 30.475 22.325 12.808 1.00 70.01 C ATOM 335 CD GLN A 23 30.129 21.540 11.558 1.00 32.22 C ATOM 336 OE1 GLN A 23 30.476 20.365 11.433 1.00 10.01 O ATOM 337 NE2 GLN A 23 29.440 22.186 10.624 1.00 24.04 N ATOM 0 H GLN A 23 27.334 22.713 14.870 1.00 71.31 H new ATOM 0 HA GLN A 23 30.219 22.859 15.257 1.00 12.12 H new ATOM 0 HB2 GLN A 23 28.373 22.629 13.065 1.00 11.54 H new ATOM 0 HB3 GLN A 23 29.290 24.106 12.840 1.00 11.54 H new ATOM 0 HG2 GLN A 23 31.306 22.996 12.593 1.00 70.01 H new ATOM 0 HG3 GLN A 23 30.813 21.637 13.583 1.00 70.01 H new ATOM 0 HE21 GLN A 23 29.173 23.160 10.769 1.00 24.04 H new ATOM 0 HE22 GLN A 23 29.178 21.708 9.762 1.00 24.04 H new ATOM 346 N ASP A 24 28.266 25.425 15.493 1.00 41.55 N ATOM 347 CA ASP A 24 28.204 26.846 15.818 1.00 24.43 C ATOM 348 C ASP A 24 28.708 27.100 17.235 1.00 4.54 C ATOM 349 O ASP A 24 29.270 28.158 17.525 1.00 35.14 O ATOM 350 CB ASP A 24 26.772 27.362 15.672 1.00 2.33 C ATOM 351 CG ASP A 24 26.667 28.854 15.920 1.00 10.24 C ATOM 352 OD1 ASP A 24 26.675 29.262 17.101 1.00 34.21 O ATOM 353 OD2 ASP A 24 26.578 29.614 14.934 1.00 51.41 O ATOM 0 H ASP A 24 27.369 24.942 15.540 1.00 41.55 H new ATOM 0 HA ASP A 24 28.847 27.383 15.121 1.00 24.43 H new ATOM 0 HB2 ASP A 24 26.408 27.137 14.670 1.00 2.33 H new ATOM 0 HB3 ASP A 24 26.125 26.834 16.372 1.00 2.33 H new ATOM 358 N LEU A 25 28.504 26.126 18.115 1.00 72.14 N ATOM 359 CA LEU A 25 28.937 26.245 19.503 1.00 74.43 C ATOM 360 C LEU A 25 30.436 25.994 19.629 1.00 32.10 C ATOM 361 O LEU A 25 31.054 26.356 20.630 1.00 14.44 O ATOM 362 CB LEU A 25 28.167 25.259 20.383 1.00 21.45 C ATOM 363 CG LEU A 25 28.686 23.820 20.393 1.00 41.35 C ATOM 364 CD1 LEU A 25 29.726 23.635 21.487 1.00 71.13 C ATOM 365 CD2 LEU A 25 27.537 22.840 20.575 1.00 72.22 C ATOM 0 H LEU A 25 28.041 25.245 17.892 1.00 72.14 H new ATOM 0 HA LEU A 25 28.729 27.261 19.838 1.00 74.43 H new ATOM 0 HB2 LEU A 25 28.175 25.634 21.406 1.00 21.45 H new ATOM 0 HB3 LEU A 25 27.127 25.247 20.056 1.00 21.45 H new ATOM 0 HG LEU A 25 29.160 23.618 19.432 1.00 41.35 H new ATOM 0 HD11 LEU A 25 30.084 22.605 21.479 1.00 71.13 H new ATOM 0 HD12 LEU A 25 30.563 24.311 21.312 1.00 71.13 H new ATOM 0 HD13 LEU A 25 29.278 23.856 22.456 1.00 71.13 H new ATOM 0 HD21 LEU A 25 27.925 21.821 20.580 1.00 72.22 H new ATOM 0 HD22 LEU A 25 27.034 23.041 21.521 1.00 72.22 H new ATOM 0 HD23 LEU A 25 26.828 22.954 19.755 1.00 72.22 H new ATOM 377 N ARG A 26 31.015 25.374 18.606 1.00 21.33 N ATOM 378 CA ARG A 26 32.442 25.076 18.602 1.00 22.35 C ATOM 379 C ARG A 26 33.196 26.037 17.689 1.00 40.54 C ATOM 380 O ARG A 26 34.352 26.375 17.944 1.00 21.12 O ATOM 381 CB ARG A 26 32.683 23.634 18.152 1.00 34.43 C ATOM 382 CG ARG A 26 32.616 23.447 16.645 1.00 34.24 C ATOM 383 CD ARG A 26 32.847 21.996 16.253 1.00 31.11 C ATOM 384 NE ARG A 26 32.899 21.822 14.804 1.00 54.31 N ATOM 385 CZ ARG A 26 33.144 20.659 14.211 1.00 31.04 C ATOM 386 NH1 ARG A 26 33.358 19.572 14.940 1.00 3.31 N ATOM 387 NH2 ARG A 26 33.174 20.581 12.887 1.00 25.01 N ATOM 0 H ARG A 26 30.518 25.068 17.769 1.00 21.33 H new ATOM 0 HA ARG A 26 32.815 25.199 19.619 1.00 22.35 H new ATOM 0 HB2 ARG A 26 33.662 23.310 18.507 1.00 34.43 H new ATOM 0 HB3 ARG A 26 31.943 22.987 18.623 1.00 34.43 H new ATOM 0 HG2 ARG A 26 31.642 23.773 16.280 1.00 34.24 H new ATOM 0 HG3 ARG A 26 33.364 24.078 16.165 1.00 34.24 H new ATOM 0 HD2 ARG A 26 33.780 21.646 16.694 1.00 31.11 H new ATOM 0 HD3 ARG A 26 32.049 21.378 16.664 1.00 31.11 H new ATOM 0 HE ARG A 26 32.738 22.639 14.215 1.00 54.31 H new ATOM 0 HH11 ARG A 26 33.335 19.628 15.958 1.00 3.31 H new ATOM 0 HH12 ARG A 26 33.546 18.680 14.482 1.00 3.31 H new ATOM 0 HH21 ARG A 26 33.009 21.415 12.323 1.00 25.01 H new ATOM 0 HH22 ARG A 26 33.362 19.687 12.433 1.00 25.01 H new ATOM 401 N ASP A 27 32.534 26.474 16.623 1.00 12.42 N ATOM 402 CA ASP A 27 33.141 27.398 15.671 1.00 35.33 C ATOM 403 C ASP A 27 33.733 28.606 16.389 1.00 40.51 C ATOM 404 O ASP A 27 34.775 29.128 15.990 1.00 54.20 O ATOM 405 CB ASP A 27 32.106 27.856 14.643 1.00 52.34 C ATOM 406 CG ASP A 27 32.655 28.908 13.699 1.00 54.13 C ATOM 407 OD1 ASP A 27 33.500 28.559 12.848 1.00 35.45 O ATOM 408 OD2 ASP A 27 32.240 30.081 13.811 1.00 72.12 O ATOM 0 H ASP A 27 31.577 26.203 16.396 1.00 12.42 H new ATOM 0 HA ASP A 27 33.946 26.874 15.156 1.00 35.33 H new ATOM 0 HB2 ASP A 27 31.766 26.996 14.066 1.00 52.34 H new ATOM 0 HB3 ASP A 27 31.235 28.256 15.162 1.00 52.34 H new ATOM 413 N ILE A 28 33.062 29.047 17.448 1.00 62.30 N ATOM 414 CA ILE A 28 33.523 30.194 18.221 1.00 74.24 C ATOM 415 C ILE A 28 34.978 30.024 18.643 1.00 31.40 C ATOM 416 O ILE A 28 35.694 31.003 18.850 1.00 34.55 O ATOM 417 CB ILE A 28 32.657 30.411 19.476 1.00 24.10 C ATOM 418 CG1 ILE A 28 31.193 30.618 19.083 1.00 21.33 C ATOM 419 CG2 ILE A 28 33.171 31.600 20.274 1.00 54.43 C ATOM 420 CD1 ILE A 28 30.227 30.425 20.231 1.00 73.20 C ATOM 0 H ILE A 28 32.198 28.628 17.790 1.00 62.30 H new ATOM 0 HA ILE A 28 33.435 31.067 17.574 1.00 74.24 H new ATOM 0 HB ILE A 28 32.722 29.522 20.103 1.00 24.10 H new ATOM 0 HG12 ILE A 28 31.072 31.624 18.682 1.00 21.33 H new ATOM 0 HG13 ILE A 28 30.938 29.923 18.283 1.00 21.33 H new ATOM 0 HG21 ILE A 28 32.549 31.741 21.158 1.00 54.43 H new ATOM 0 HG22 ILE A 28 34.201 31.415 20.580 1.00 54.43 H new ATOM 0 HG23 ILE A 28 33.132 32.497 19.656 1.00 54.43 H new ATOM 0 HD11 ILE A 28 29.208 30.587 19.880 1.00 73.20 H new ATOM 0 HD12 ILE A 28 30.320 29.410 20.618 1.00 73.20 H new ATOM 0 HD13 ILE A 28 30.456 31.138 21.023 1.00 73.20 H new ATOM 432 N GLY A 29 35.410 28.772 18.767 1.00 2.31 N ATOM 433 CA GLY A 29 36.779 28.496 19.162 1.00 11.15 C ATOM 434 C GLY A 29 37.665 28.150 17.982 1.00 33.22 C ATOM 435 O GLY A 29 38.891 28.167 18.092 1.00 1.00 O ATOM 0 H GLY A 29 34.837 27.945 18.601 1.00 2.31 H new ATOM 0 HA2 GLY A 29 37.188 29.366 19.676 1.00 11.15 H new ATOM 0 HA3 GLY A 29 36.789 27.671 19.874 1.00 11.15 H new ATOM 439 N ILE A 30 37.044 27.833 16.851 1.00 15.21 N ATOM 440 CA ILE A 30 37.784 27.481 15.646 1.00 22.22 C ATOM 441 C ILE A 30 37.845 28.655 14.675 1.00 3.13 C ATOM 442 O ILE A 30 38.388 28.538 13.576 1.00 35.34 O ATOM 443 CB ILE A 30 37.154 26.271 14.932 1.00 71.33 C ATOM 444 CG1 ILE A 30 36.777 25.190 15.948 1.00 42.45 C ATOM 445 CG2 ILE A 30 38.111 25.714 13.889 1.00 63.14 C ATOM 446 CD1 ILE A 30 36.148 23.966 15.322 1.00 73.44 C ATOM 0 H ILE A 30 36.030 27.813 16.744 1.00 15.21 H new ATOM 0 HA ILE A 30 38.794 27.221 15.961 1.00 22.22 H new ATOM 0 HB ILE A 30 36.246 26.599 14.426 1.00 71.33 H new ATOM 0 HG12 ILE A 30 37.671 24.890 16.495 1.00 42.45 H new ATOM 0 HG13 ILE A 30 36.084 25.613 16.676 1.00 42.45 H new ATOM 0 HG21 ILE A 30 37.651 24.859 13.393 1.00 63.14 H new ATOM 0 HG22 ILE A 30 38.334 26.485 13.151 1.00 63.14 H new ATOM 0 HG23 ILE A 30 39.035 25.398 14.374 1.00 63.14 H new ATOM 0 HD11 ILE A 30 35.907 23.242 16.101 1.00 73.44 H new ATOM 0 HD12 ILE A 30 35.236 24.253 14.798 1.00 73.44 H new ATOM 0 HD13 ILE A 30 36.847 23.519 14.615 1.00 73.44 H new ATOM 458 N SER A 31 37.287 29.788 15.089 1.00 32.14 N ATOM 459 CA SER A 31 37.276 30.984 14.256 1.00 52.24 C ATOM 460 C SER A 31 37.897 32.166 14.994 1.00 55.54 C ATOM 461 O SER A 31 37.965 33.276 14.465 1.00 51.04 O ATOM 462 CB SER A 31 35.845 31.325 13.835 1.00 11.20 C ATOM 463 OG SER A 31 35.681 31.198 12.433 1.00 23.52 O ATOM 0 H SER A 31 36.836 29.903 15.997 1.00 32.14 H new ATOM 0 HA SER A 31 37.871 30.782 13.365 1.00 52.24 H new ATOM 0 HB2 SER A 31 35.145 30.665 14.347 1.00 11.20 H new ATOM 0 HB3 SER A 31 35.605 32.343 14.141 1.00 11.20 H new ATOM 0 HG SER A 31 34.758 31.420 12.190 1.00 23.52 H new ATOM 469 N ASP A 32 38.347 31.920 16.219 1.00 44.14 N ATOM 470 CA ASP A 32 38.964 32.963 17.031 1.00 72.04 C ATOM 471 C ASP A 32 40.049 33.693 16.245 1.00 23.54 C ATOM 472 O ASP A 32 40.636 33.157 15.305 1.00 73.23 O ATOM 473 CB ASP A 32 39.556 32.362 18.306 1.00 1.44 C ATOM 474 CG ASP A 32 38.860 32.860 19.558 1.00 43.41 C ATOM 475 OD1 ASP A 32 37.622 32.722 19.643 1.00 44.02 O ATOM 476 OD2 ASP A 32 39.554 33.389 20.452 1.00 13.41 O ATOM 0 H ASP A 32 38.296 31.008 16.672 1.00 44.14 H new ATOM 0 HA ASP A 32 38.192 33.683 17.303 1.00 72.04 H new ATOM 0 HB2 ASP A 32 39.482 31.275 18.260 1.00 1.44 H new ATOM 0 HB3 ASP A 32 40.617 32.607 18.361 1.00 1.44 H new ATOM 481 N PRO A 33 40.324 34.945 16.639 1.00 52.25 N ATOM 482 CA PRO A 33 41.340 35.775 15.985 1.00 54.54 C ATOM 483 C PRO A 33 42.756 35.277 16.252 1.00 73.13 C ATOM 484 O PRO A 33 43.672 35.540 15.474 1.00 5.11 O ATOM 485 CB PRO A 33 41.130 37.154 16.615 1.00 4.52 C ATOM 486 CG PRO A 33 40.512 36.875 17.941 1.00 31.33 C ATOM 487 CD PRO A 33 39.664 35.647 17.752 1.00 10.41 C ATOM 0 HA PRO A 33 41.237 35.766 14.900 1.00 54.54 H new ATOM 0 HB2 PRO A 33 42.074 37.688 16.723 1.00 4.52 H new ATOM 0 HB3 PRO A 33 40.481 37.776 15.999 1.00 4.52 H new ATOM 0 HG2 PRO A 33 41.276 36.709 18.700 1.00 31.33 H new ATOM 0 HG3 PRO A 33 39.908 37.719 18.276 1.00 31.33 H new ATOM 0 HD2 PRO A 33 39.637 35.035 18.653 1.00 10.41 H new ATOM 0 HD3 PRO A 33 38.633 35.904 17.510 1.00 10.41 H new ATOM 495 N GLN A 34 42.926 34.556 17.355 1.00 31.12 N ATOM 496 CA GLN A 34 44.231 34.021 17.724 1.00 43.01 C ATOM 497 C GLN A 34 44.555 32.770 16.914 1.00 25.00 C ATOM 498 O GLN A 34 45.633 32.190 17.053 1.00 33.42 O ATOM 499 CB GLN A 34 44.271 33.700 19.219 1.00 74.41 C ATOM 500 CG GLN A 34 43.986 34.900 20.107 1.00 74.10 C ATOM 501 CD GLN A 34 44.304 34.636 21.565 1.00 24.23 C ATOM 502 OE1 GLN A 34 45.396 34.951 22.041 1.00 34.21 O ATOM 503 NE2 GLN A 34 43.351 34.054 22.284 1.00 1.51 N ATOM 0 H GLN A 34 42.177 34.329 18.009 1.00 31.12 H new ATOM 0 HA GLN A 34 44.982 34.780 17.503 1.00 43.01 H new ATOM 0 HB2 GLN A 34 43.542 32.918 19.434 1.00 74.41 H new ATOM 0 HB3 GLN A 34 45.253 33.298 19.470 1.00 74.41 H new ATOM 0 HG2 GLN A 34 44.572 35.751 19.760 1.00 74.10 H new ATOM 0 HG3 GLN A 34 42.936 35.176 20.012 1.00 74.10 H new ATOM 0 HE21 GLN A 34 42.461 33.810 21.849 1.00 1.51 H new ATOM 0 HE22 GLN A 34 43.509 33.851 23.271 1.00 1.51 H new ATOM 512 N HIS A 35 43.616 32.359 16.068 1.00 44.03 N ATOM 513 CA HIS A 35 43.803 31.176 15.235 1.00 55.12 C ATOM 514 C HIS A 35 44.627 31.509 13.995 1.00 22.10 C ATOM 515 O HIS A 35 45.551 30.778 13.637 1.00 33.44 O ATOM 516 CB HIS A 35 42.448 30.600 14.821 1.00 22.51 C ATOM 517 CG HIS A 35 42.343 29.118 15.017 1.00 14.55 C ATOM 518 ND1 HIS A 35 41.140 28.443 15.018 1.00 44.22 N ATOM 519 CD2 HIS A 35 43.299 28.182 15.219 1.00 73.31 C ATOM 520 CE1 HIS A 35 41.361 27.155 15.213 1.00 44.43 C ATOM 521 NE2 HIS A 35 42.663 26.970 15.337 1.00 2.23 N ATOM 0 H HIS A 35 42.719 32.827 15.941 1.00 44.03 H new ATOM 0 HA HIS A 35 44.344 30.432 15.820 1.00 55.12 H new ATOM 0 HB2 HIS A 35 41.663 31.091 15.396 1.00 22.51 H new ATOM 0 HB3 HIS A 35 42.268 30.833 13.772 1.00 22.51 H new ATOM 0 HD2 HIS A 35 44.363 28.355 15.277 1.00 73.31 H new ATOM 0 HE1 HIS A 35 40.606 26.385 15.263 1.00 44.43 H new ATOM 0 HE2 HIS A 35 43.122 26.073 15.495 1.00 2.23 H new ATOM 529 N ARG A 36 44.287 32.616 13.343 1.00 13.04 N ATOM 530 CA ARG A 36 44.994 33.044 12.143 1.00 43.12 C ATOM 531 C ARG A 36 46.439 33.413 12.466 1.00 41.43 C ATOM 532 O ARG A 36 47.341 33.200 11.655 1.00 31.43 O ATOM 533 CB ARG A 36 44.282 34.238 11.504 1.00 62.34 C ATOM 534 CG ARG A 36 43.979 35.361 12.482 1.00 41.14 C ATOM 535 CD ARG A 36 43.648 36.656 11.757 1.00 40.41 C ATOM 536 NE ARG A 36 42.246 37.032 11.921 1.00 44.42 N ATOM 537 CZ ARG A 36 41.259 36.525 11.191 1.00 22.12 C ATOM 538 NH1 ARG A 36 41.519 35.625 10.253 1.00 71.21 N ATOM 539 NH2 ARG A 36 40.009 36.917 11.400 1.00 51.32 N ATOM 0 H ARG A 36 43.526 33.233 13.626 1.00 13.04 H new ATOM 0 HA ARG A 36 44.998 32.213 11.438 1.00 43.12 H new ATOM 0 HB2 ARG A 36 44.900 34.629 10.696 1.00 62.34 H new ATOM 0 HB3 ARG A 36 43.349 33.896 11.056 1.00 62.34 H new ATOM 0 HG2 ARG A 36 43.142 35.075 13.119 1.00 41.14 H new ATOM 0 HG3 ARG A 36 44.837 35.518 13.135 1.00 41.14 H new ATOM 0 HD2 ARG A 36 44.285 37.456 12.135 1.00 40.41 H new ATOM 0 HD3 ARG A 36 43.872 36.545 10.696 1.00 40.41 H new ATOM 0 HE ARG A 36 42.012 37.722 12.635 1.00 44.42 H new ATOM 0 HH11 ARG A 36 42.479 35.320 10.091 1.00 71.21 H new ATOM 0 HH12 ARG A 36 40.759 35.237 9.694 1.00 71.21 H new ATOM 0 HH21 ARG A 36 39.805 37.608 12.122 1.00 51.32 H new ATOM 0 HH22 ARG A 36 39.252 36.527 10.839 1.00 51.32 H new ATOM 553 N ARG A 37 46.651 33.969 13.654 1.00 11.23 N ATOM 554 CA ARG A 37 47.985 34.370 14.083 1.00 23.25 C ATOM 555 C ARG A 37 48.786 33.164 14.567 1.00 12.10 C ATOM 556 O ARG A 37 50.017 33.175 14.550 1.00 72.21 O ATOM 557 CB ARG A 37 47.894 35.415 15.197 1.00 32.53 C ATOM 558 CG ARG A 37 47.495 34.835 16.545 1.00 62.03 C ATOM 559 CD ARG A 37 48.695 34.698 17.469 1.00 71.10 C ATOM 560 NE ARG A 37 48.718 35.739 18.493 1.00 25.32 N ATOM 561 CZ ARG A 37 49.492 35.691 19.572 1.00 20.31 C ATOM 562 NH1 ARG A 37 50.301 34.659 19.766 1.00 24.41 N ATOM 563 NH2 ARG A 37 49.457 36.677 20.459 1.00 22.33 N ATOM 0 H ARG A 37 45.916 34.152 14.337 1.00 11.23 H new ATOM 0 HA ARG A 37 48.499 34.806 13.226 1.00 23.25 H new ATOM 0 HB2 ARG A 37 48.859 35.913 15.296 1.00 32.53 H new ATOM 0 HB3 ARG A 37 47.170 36.177 14.910 1.00 32.53 H new ATOM 0 HG2 ARG A 37 46.747 35.476 17.011 1.00 62.03 H new ATOM 0 HG3 ARG A 37 47.033 33.859 16.400 1.00 62.03 H new ATOM 0 HD2 ARG A 37 48.674 33.719 17.948 1.00 71.10 H new ATOM 0 HD3 ARG A 37 49.612 34.746 16.882 1.00 71.10 H new ATOM 0 HE ARG A 37 48.107 36.547 18.373 1.00 25.32 H new ATOM 0 HH11 ARG A 37 50.330 33.899 19.086 1.00 24.41 H new ATOM 0 HH12 ARG A 37 50.894 34.625 20.595 1.00 24.41 H new ATOM 0 HH21 ARG A 37 48.836 37.473 20.313 1.00 22.33 H new ATOM 0 HH22 ARG A 37 50.051 36.639 21.287 1.00 22.33 H new ATOM 577 N LYS A 38 48.078 32.125 14.999 1.00 44.45 N ATOM 578 CA LYS A 38 48.721 30.911 15.486 1.00 22.05 C ATOM 579 C LYS A 38 48.948 29.921 14.349 1.00 61.33 C ATOM 580 O LYS A 38 49.800 29.036 14.443 1.00 71.22 O ATOM 581 CB LYS A 38 47.869 30.262 16.579 1.00 32.12 C ATOM 582 CG LYS A 38 48.079 30.869 17.956 1.00 52.25 C ATOM 583 CD LYS A 38 47.319 30.103 19.025 1.00 21.51 C ATOM 584 CE LYS A 38 46.838 31.024 20.136 1.00 71.15 C ATOM 585 NZ LYS A 38 46.646 30.293 21.419 1.00 70.14 N ATOM 0 H LYS A 38 47.059 32.100 15.021 1.00 44.45 H new ATOM 0 HA LYS A 38 49.690 31.185 15.903 1.00 22.05 H new ATOM 0 HB2 LYS A 38 46.817 30.351 16.309 1.00 32.12 H new ATOM 0 HB3 LYS A 38 48.098 29.197 16.622 1.00 32.12 H new ATOM 0 HG2 LYS A 38 49.142 30.871 18.195 1.00 52.25 H new ATOM 0 HG3 LYS A 38 47.752 31.909 17.950 1.00 52.25 H new ATOM 0 HD2 LYS A 38 46.465 29.598 18.574 1.00 21.51 H new ATOM 0 HD3 LYS A 38 47.961 29.329 19.445 1.00 21.51 H new ATOM 0 HE2 LYS A 38 47.561 31.827 20.280 1.00 71.15 H new ATOM 0 HE3 LYS A 38 45.898 31.490 19.840 1.00 71.15 H new ATOM 0 HZ1 LYS A 38 46.318 30.956 22.150 1.00 70.14 H new ATOM 0 HZ2 LYS A 38 45.938 29.543 21.289 1.00 70.14 H new ATOM 0 HZ3 LYS A 38 47.548 29.869 21.715 1.00 70.14 H new ATOM 599 N LEU A 39 48.183 30.076 13.274 1.00 32.11 N ATOM 600 CA LEU A 39 48.302 29.196 12.117 1.00 74.14 C ATOM 601 C LEU A 39 49.294 29.759 11.104 1.00 55.10 C ATOM 602 O LEU A 39 49.844 29.024 10.283 1.00 21.01 O ATOM 603 CB LEU A 39 46.936 29.002 11.456 1.00 15.31 C ATOM 604 CG LEU A 39 46.727 27.677 10.722 1.00 15.14 C ATOM 605 CD1 LEU A 39 46.400 26.567 11.709 1.00 60.42 C ATOM 606 CD2 LEU A 39 45.623 27.811 9.683 1.00 1.10 C ATOM 0 H LEU A 39 47.474 30.803 13.180 1.00 32.11 H new ATOM 0 HA LEU A 39 48.672 28.231 12.463 1.00 74.14 H new ATOM 0 HB2 LEU A 39 46.167 29.094 12.223 1.00 15.31 H new ATOM 0 HB3 LEU A 39 46.779 29.815 10.748 1.00 15.31 H new ATOM 0 HG LEU A 39 47.653 27.418 10.208 1.00 15.14 H new ATOM 0 HD11 LEU A 39 46.254 25.631 11.169 1.00 60.42 H new ATOM 0 HD12 LEU A 39 47.222 26.454 12.415 1.00 60.42 H new ATOM 0 HD13 LEU A 39 45.488 26.819 12.251 1.00 60.42 H new ATOM 0 HD21 LEU A 39 45.488 26.858 9.171 1.00 1.10 H new ATOM 0 HD22 LEU A 39 44.692 28.093 10.175 1.00 1.10 H new ATOM 0 HD23 LEU A 39 45.897 28.577 8.958 1.00 1.10 H new ATOM 618 N LEU A 40 49.519 31.067 11.169 1.00 72.33 N ATOM 619 CA LEU A 40 50.447 31.729 10.259 1.00 51.12 C ATOM 620 C LEU A 40 51.884 31.304 10.542 1.00 61.52 C ATOM 621 O LEU A 40 52.574 30.792 9.661 1.00 44.23 O ATOM 622 CB LEU A 40 50.319 33.248 10.385 1.00 54.23 C ATOM 623 CG LEU A 40 49.941 33.998 9.107 1.00 50.13 C ATOM 624 CD1 LEU A 40 50.920 33.674 7.989 1.00 40.41 C ATOM 625 CD2 LEU A 40 48.519 33.656 8.688 1.00 34.11 C ATOM 0 H LEU A 40 49.072 31.690 11.842 1.00 72.33 H new ATOM 0 HA LEU A 40 50.193 31.432 9.241 1.00 51.12 H new ATOM 0 HB2 LEU A 40 49.570 33.468 11.146 1.00 54.23 H new ATOM 0 HB3 LEU A 40 51.268 33.644 10.748 1.00 54.23 H new ATOM 0 HG LEU A 40 49.992 35.068 9.308 1.00 50.13 H new ATOM 0 HD11 LEU A 40 50.635 34.217 7.087 1.00 40.41 H new ATOM 0 HD12 LEU A 40 51.925 33.970 8.289 1.00 40.41 H new ATOM 0 HD13 LEU A 40 50.902 32.603 7.789 1.00 40.41 H new ATOM 0 HD21 LEU A 40 48.268 34.199 7.777 1.00 34.11 H new ATOM 0 HD22 LEU A 40 48.441 32.584 8.505 1.00 34.11 H new ATOM 0 HD23 LEU A 40 47.828 33.939 9.482 1.00 34.11 H new ATOM 637 N GLN A 41 52.327 31.517 11.777 1.00 75.31 N ATOM 638 CA GLN A 41 53.681 31.153 12.176 1.00 42.42 C ATOM 639 C GLN A 41 53.863 29.639 12.169 1.00 1.21 C ATOM 640 O GLN A 41 54.982 29.139 12.056 1.00 12.30 O ATOM 641 CB GLN A 41 53.993 31.710 13.566 1.00 13.30 C ATOM 642 CG GLN A 41 54.668 33.072 13.539 1.00 64.33 C ATOM 643 CD GLN A 41 54.509 33.828 14.843 1.00 45.43 C ATOM 644 OE1 GLN A 41 53.796 33.390 15.745 1.00 15.11 O ATOM 645 NE2 GLN A 41 55.176 34.972 14.949 1.00 61.11 N ATOM 0 H GLN A 41 51.768 31.940 12.518 1.00 75.31 H new ATOM 0 HA GLN A 41 54.374 31.587 11.455 1.00 42.42 H new ATOM 0 HB2 GLN A 41 53.066 31.784 14.135 1.00 13.30 H new ATOM 0 HB3 GLN A 41 54.636 31.006 14.095 1.00 13.30 H new ATOM 0 HG2 GLN A 41 55.729 32.943 13.325 1.00 64.33 H new ATOM 0 HG3 GLN A 41 54.249 33.665 12.726 1.00 64.33 H new ATOM 0 HE21 GLN A 41 55.756 35.298 14.176 1.00 61.11 H new ATOM 0 HE22 GLN A 41 55.108 35.525 15.804 1.00 61.11 H new ATOM 654 N ALA A 42 52.756 28.915 12.291 1.00 33.43 N ATOM 655 CA ALA A 42 52.793 27.458 12.298 1.00 61.53 C ATOM 656 C ALA A 42 52.856 26.904 10.878 1.00 33.22 C ATOM 657 O ALA A 42 53.425 25.839 10.642 1.00 33.51 O ATOM 658 CB ALA A 42 51.581 26.902 13.030 1.00 32.31 C ATOM 0 H ALA A 42 51.822 29.314 12.386 1.00 33.43 H new ATOM 0 HA ALA A 42 53.695 27.145 12.823 1.00 61.53 H new ATOM 0 HB1 ALA A 42 51.622 25.813 13.027 1.00 32.31 H new ATOM 0 HB2 ALA A 42 51.580 27.262 14.059 1.00 32.31 H new ATOM 0 HB3 ALA A 42 50.671 27.232 12.529 1.00 32.31 H new ATOM 664 N ALA A 43 52.267 27.634 9.937 1.00 74.32 N ATOM 665 CA ALA A 43 52.257 27.216 8.540 1.00 30.24 C ATOM 666 C ALA A 43 53.479 27.747 7.800 1.00 43.53 C ATOM 667 O ALA A 43 53.890 27.191 6.781 1.00 10.40 O ATOM 668 CB ALA A 43 50.980 27.683 7.858 1.00 14.05 C ATOM 0 H ALA A 43 51.790 28.518 10.116 1.00 74.32 H new ATOM 0 HA ALA A 43 52.293 26.127 8.512 1.00 30.24 H new ATOM 0 HB1 ALA A 43 50.986 27.364 6.816 1.00 14.05 H new ATOM 0 HB2 ALA A 43 50.118 27.250 8.365 1.00 14.05 H new ATOM 0 HB3 ALA A 43 50.920 28.770 7.904 1.00 14.05 H new ATOM 674 N ARG A 44 54.056 28.827 8.317 1.00 12.25 N ATOM 675 CA ARG A 44 55.230 29.435 7.704 1.00 62.15 C ATOM 676 C ARG A 44 56.447 28.525 7.840 1.00 5.15 C ATOM 677 O ARG A 44 57.277 28.488 6.933 1.00 51.31 O ATOM 678 CB ARG A 44 55.521 30.794 8.343 1.00 21.44 C ATOM 679 CG ARG A 44 54.723 31.936 7.736 1.00 4.13 C ATOM 680 CD ARG A 44 55.624 33.096 7.341 1.00 70.25 C ATOM 681 NE ARG A 44 54.892 34.357 7.267 1.00 13.22 N ATOM 682 CZ ARG A 44 54.498 35.041 8.336 1.00 54.35 C ATOM 683 NH1 ARG A 44 54.765 34.588 9.553 1.00 54.24 N ATOM 684 NH2 ARG A 44 53.835 36.182 8.187 1.00 25.35 N ATOM 0 H ARG A 44 53.729 29.299 9.160 1.00 12.25 H new ATOM 0 HA ARG A 44 55.022 29.578 6.644 1.00 62.15 H new ATOM 0 HB2 ARG A 44 55.305 30.738 9.410 1.00 21.44 H new ATOM 0 HB3 ARG A 44 56.584 31.012 8.244 1.00 21.44 H new ATOM 0 HG2 ARG A 44 54.183 31.578 6.859 1.00 4.13 H new ATOM 0 HG3 ARG A 44 53.977 32.281 8.452 1.00 4.13 H new ATOM 0 HD2 ARG A 44 56.434 33.189 8.065 1.00 70.25 H new ATOM 0 HD3 ARG A 44 56.083 32.886 6.375 1.00 70.25 H new ATOM 0 HE ARG A 44 54.671 34.733 6.345 1.00 13.22 H new ATOM 0 HH11 ARG A 44 55.274 33.712 9.671 1.00 54.24 H new ATOM 0 HH12 ARG A 44 54.461 35.115 10.372 1.00 54.24 H new ATOM 0 HH21 ARG A 44 53.628 36.533 7.252 1.00 25.35 H new ATOM 0 HH22 ARG A 44 53.533 36.707 9.008 1.00 25.35 H new HETATM 698 N NH2 A 45 56.527 27.820 8.959 1.00 24.42 N TER 701 NH2 A 45