USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 425 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 24 TYR OH : rot -30:sc= 0.12 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.26 K(o=1.4,f=-4.7!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 1.27 (180deg=1) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.76! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 171:sc=-0.000171 (180deg=-0.078) USER MOD Single : A 31 GLN : amide:sc= -0.0317 X(o=-0.032,f=-0.5) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -89:sc= 2.27 USER MOD Single : A 40 GLN : amide:sc= -0.147 K(o=-0.15,f=-1) USER MOD Single : A 43 ASN : amide:sc= -0.895 X(o=-0.89,f=-0.91) USER MOD Single : A 45 ASN : amide:sc= 0.444 K(o=0.44,f=-4.4!) USER MOD Single : A 46 ASN : amide:sc= -0.314 K(o=-0.31,f=-2.9!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.0517 X(o=-0.052,f=-0.53) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.856 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.322 -10.666 -4.404 1.00 62.02 N ATOM 59 CA PRO A 4 2.915 -9.890 -5.503 1.00 35.12 C ATOM 60 C PRO A 4 4.169 -9.178 -5.049 1.00 72.24 C ATOM 61 O PRO A 4 4.237 -8.725 -3.899 1.00 65.34 O ATOM 62 CB PRO A 4 1.835 -8.868 -5.862 1.00 34.31 C ATOM 63 CG PRO A 4 0.572 -9.446 -5.341 1.00 4.23 C ATOM 64 CD PRO A 4 0.940 -10.238 -4.127 1.00 4.13 C ATOM 0 HA PRO A 4 3.204 -10.522 -6.343 1.00 35.12 H new ATOM 0 HB2 PRO A 4 2.042 -7.899 -5.408 1.00 34.31 H new ATOM 0 HB3 PRO A 4 1.782 -8.711 -6.939 1.00 34.31 H new ATOM 0 HG2 PRO A 4 -0.141 -8.660 -5.091 1.00 4.23 H new ATOM 0 HG3 PRO A 4 0.097 -10.080 -6.090 1.00 4.23 H new ATOM 0 HD2 PRO A 4 0.880 -9.635 -3.221 1.00 4.13 H new ATOM 0 HD3 PRO A 4 0.276 -11.091 -3.987 1.00 4.13 H new ATOM 72 N SER A 5 5.152 -9.051 -5.918 1.00 22.41 N ATOM 73 CA SER A 5 6.354 -8.329 -5.591 1.00 23.04 C ATOM 74 C SER A 5 6.004 -6.878 -5.215 1.00 5.42 C ATOM 75 O SER A 5 6.570 -6.322 -4.282 1.00 14.54 O ATOM 76 CB SER A 5 7.330 -8.415 -6.749 1.00 64.14 C ATOM 77 OG SER A 5 7.524 -9.784 -7.118 1.00 44.15 O ATOM 0 H SER A 5 5.136 -9.443 -6.860 1.00 22.41 H new ATOM 0 HA SER A 5 6.841 -8.776 -4.724 1.00 23.04 H new ATOM 0 HB2 SER A 5 6.950 -7.850 -7.600 1.00 64.14 H new ATOM 0 HB3 SER A 5 8.283 -7.966 -6.468 1.00 64.14 H new ATOM 0 HG SER A 5 8.154 -9.835 -7.867 1.00 44.15 H new ATOM 83 N LEU A 6 5.108 -6.248 -6.025 1.00 32.32 N ATOM 84 CA LEU A 6 4.548 -4.913 -5.580 1.00 55.32 C ATOM 85 C LEU A 6 4.031 -4.786 -4.106 1.00 54.54 C ATOM 86 O LEU A 6 3.892 -3.687 -3.596 1.00 11.01 O ATOM 87 CB LEU A 6 3.547 -4.323 -6.579 1.00 3.15 C ATOM 88 CG LEU A 6 4.080 -3.989 -7.973 1.00 22.23 C ATOM 89 CD1 LEU A 6 2.965 -3.430 -8.842 1.00 22.10 C ATOM 90 CD2 LEU A 6 5.226 -2.995 -7.887 1.00 52.33 C ATOM 0 H LEU A 6 4.771 -6.597 -6.922 1.00 32.32 H new ATOM 0 HA LEU A 6 5.450 -4.302 -5.572 1.00 55.32 H new ATOM 0 HB2 LEU A 6 2.723 -5.027 -6.690 1.00 3.15 H new ATOM 0 HB3 LEU A 6 3.132 -3.412 -6.147 1.00 3.15 H new ATOM 0 HG LEU A 6 4.454 -4.907 -8.426 1.00 22.23 H new ATOM 0 HD11 LEU A 6 3.357 -3.196 -9.832 1.00 22.10 H new ATOM 0 HD12 LEU A 6 2.169 -4.169 -8.933 1.00 22.10 H new ATOM 0 HD13 LEU A 6 2.568 -2.523 -8.386 1.00 22.10 H new ATOM 0 HD21 LEU A 6 5.590 -2.772 -8.890 1.00 52.33 H new ATOM 0 HD22 LEU A 6 4.877 -2.077 -7.415 1.00 52.33 H new ATOM 0 HD23 LEU A 6 6.035 -3.423 -7.294 1.00 52.33 H new ATOM 102 N CYS A 7 3.766 -5.900 -3.457 1.00 32.11 N ATOM 103 CA CYS A 7 3.312 -5.947 -2.075 1.00 21.40 C ATOM 104 C CYS A 7 4.520 -6.035 -1.116 1.00 34.11 C ATOM 105 O CYS A 7 4.426 -5.735 0.071 1.00 45.43 O ATOM 106 CB CYS A 7 2.454 -7.232 -1.927 1.00 1.04 C ATOM 107 SG CYS A 7 1.832 -7.605 -0.255 1.00 31.33 S ATOM 0 H CYS A 7 3.861 -6.822 -3.882 1.00 32.11 H new ATOM 0 HA CYS A 7 2.743 -5.050 -1.829 1.00 21.40 H new ATOM 0 HB2 CYS A 7 1.600 -7.151 -2.599 1.00 1.04 H new ATOM 0 HB3 CYS A 7 3.048 -8.080 -2.267 1.00 1.04 H new ATOM 112 N ASP A 8 5.662 -6.438 -1.661 1.00 61.35 N ATOM 113 CA ASP A 8 6.859 -6.693 -0.863 1.00 70.41 C ATOM 114 C ASP A 8 7.687 -5.440 -0.621 1.00 53.30 C ATOM 115 O ASP A 8 8.410 -5.350 0.373 1.00 71.14 O ATOM 116 CB ASP A 8 7.741 -7.693 -1.642 1.00 12.12 C ATOM 117 CG ASP A 8 8.970 -8.141 -0.870 1.00 73.11 C ATOM 118 OD1 ASP A 8 8.845 -9.044 -0.011 1.00 63.11 O ATOM 119 OD2 ASP A 8 10.078 -7.639 -1.146 1.00 2.20 O ATOM 0 H ASP A 8 5.786 -6.597 -2.661 1.00 61.35 H new ATOM 0 HA ASP A 8 6.537 -7.074 0.106 1.00 70.41 H new ATOM 0 HB2 ASP A 8 7.144 -8.568 -1.900 1.00 12.12 H new ATOM 0 HB3 ASP A 8 8.057 -7.234 -2.579 1.00 12.12 H new ATOM 124 N LEU A 9 7.559 -4.458 -1.494 1.00 40.10 N ATOM 125 CA LEU A 9 8.260 -3.195 -1.297 1.00 61.11 C ATOM 126 C LEU A 9 7.340 -2.264 -0.541 1.00 32.11 C ATOM 127 O LEU A 9 6.127 -2.295 -0.756 1.00 43.34 O ATOM 128 CB LEU A 9 8.766 -2.524 -2.614 1.00 65.00 C ATOM 129 CG LEU A 9 7.742 -1.889 -3.571 1.00 51.40 C ATOM 130 CD1 LEU A 9 8.454 -0.985 -4.553 1.00 32.31 C ATOM 131 CD2 LEU A 9 6.997 -2.941 -4.341 1.00 60.12 C ATOM 0 H LEU A 9 6.986 -4.505 -2.336 1.00 40.10 H new ATOM 0 HA LEU A 9 9.167 -3.407 -0.731 1.00 61.11 H new ATOM 0 HB2 LEU A 9 9.480 -1.749 -2.335 1.00 65.00 H new ATOM 0 HB3 LEU A 9 9.318 -3.278 -3.176 1.00 65.00 H new ATOM 0 HG LEU A 9 7.033 -1.317 -2.972 1.00 51.40 H new ATOM 0 HD11 LEU A 9 7.726 -0.537 -5.229 1.00 32.31 H new ATOM 0 HD12 LEU A 9 8.977 -0.198 -4.010 1.00 32.31 H new ATOM 0 HD13 LEU A 9 9.173 -1.568 -5.129 1.00 32.31 H new ATOM 0 HD21 LEU A 9 6.280 -2.464 -5.009 1.00 60.12 H new ATOM 0 HD22 LEU A 9 7.702 -3.531 -4.927 1.00 60.12 H new ATOM 0 HD23 LEU A 9 6.467 -3.593 -3.647 1.00 60.12 H new ATOM 143 N PRO A 10 7.876 -1.436 0.354 1.00 11.23 N ATOM 144 CA PRO A 10 7.054 -0.558 1.165 1.00 23.30 C ATOM 145 C PRO A 10 6.554 0.641 0.339 1.00 31.25 C ATOM 146 O PRO A 10 7.057 0.937 -0.762 1.00 21.11 O ATOM 147 CB PRO A 10 8.004 -0.089 2.268 1.00 11.00 C ATOM 148 CG PRO A 10 9.263 -0.878 2.093 1.00 51.31 C ATOM 149 CD PRO A 10 9.296 -1.291 0.663 1.00 74.20 C ATOM 0 HA PRO A 10 6.163 -1.054 1.551 1.00 23.30 H new ATOM 0 HB2 PRO A 10 8.199 0.980 2.186 1.00 11.00 H new ATOM 0 HB3 PRO A 10 7.571 -0.259 3.254 1.00 11.00 H new ATOM 0 HG2 PRO A 10 10.137 -0.278 2.346 1.00 51.31 H new ATOM 0 HG3 PRO A 10 9.273 -1.748 2.750 1.00 51.31 H new ATOM 0 HD2 PRO A 10 9.776 -0.542 0.033 1.00 74.20 H new ATOM 0 HD3 PRO A 10 9.842 -2.224 0.521 1.00 74.20 H new ATOM 157 N ALA A 11 5.612 1.351 0.907 1.00 71.34 N ATOM 158 CA ALA A 11 5.190 2.604 0.303 1.00 21.12 C ATOM 159 C ALA A 11 6.118 3.718 0.749 1.00 53.02 C ATOM 160 O ALA A 11 6.613 3.796 1.887 1.00 2.14 O ATOM 161 CB ALA A 11 3.750 2.923 0.279 1.00 23.41 C ATOM 0 H ALA A 11 5.128 1.097 1.768 1.00 71.34 H new ATOM 0 HA ALA A 11 5.305 2.467 -0.772 1.00 21.12 H new ATOM 0 HB1 ALA A 11 3.599 3.889 -0.203 1.00 23.41 H new ATOM 0 HB2 ALA A 11 3.216 2.152 -0.277 1.00 23.41 H new ATOM 0 HB3 ALA A 11 3.369 2.964 1.300 1.00 23.41 H new ATOM 167 N ASP A 12 6.305 4.552 -0.224 1.00 25.23 N ATOM 168 CA ASP A 12 7.184 5.664 -0.195 1.00 62.14 C ATOM 169 C ASP A 12 6.299 6.868 -0.138 1.00 42.32 C ATOM 170 O ASP A 12 5.206 6.841 -0.702 1.00 73.31 O ATOM 171 CB ASP A 12 7.962 5.741 -1.516 1.00 2.42 C ATOM 172 CG ASP A 12 9.039 6.809 -1.437 1.00 1.12 C ATOM 173 OD1 ASP A 12 10.055 6.589 -0.736 1.00 23.50 O ATOM 174 OD2 ASP A 12 8.877 7.889 -2.023 1.00 21.31 O ATOM 0 H ASP A 12 5.814 4.464 -1.114 1.00 25.23 H new ATOM 0 HA ASP A 12 7.882 5.594 0.639 1.00 62.14 H new ATOM 0 HB2 ASP A 12 8.415 4.774 -1.735 1.00 2.42 H new ATOM 0 HB3 ASP A 12 7.279 5.965 -2.335 1.00 2.42 H new ATOM 179 N SER A 13 6.748 7.909 0.491 1.00 62.12 N ATOM 180 CA SER A 13 5.915 9.070 0.709 1.00 20.34 C ATOM 181 C SER A 13 5.917 10.006 -0.502 1.00 35.44 C ATOM 182 O SER A 13 5.006 10.835 -0.682 1.00 45.12 O ATOM 183 CB SER A 13 6.344 9.806 1.983 1.00 64.42 C ATOM 184 OG SER A 13 6.291 8.931 3.115 1.00 31.31 O ATOM 0 H SER A 13 7.692 7.987 0.868 1.00 62.12 H new ATOM 0 HA SER A 13 4.890 8.725 0.841 1.00 20.34 H new ATOM 0 HB2 SER A 13 7.356 10.192 1.863 1.00 64.42 H new ATOM 0 HB3 SER A 13 5.693 10.664 2.150 1.00 64.42 H new ATOM 0 HG SER A 13 6.570 9.418 3.918 1.00 31.31 H new ATOM 190 N GLY A 14 6.930 9.841 -1.356 1.00 51.43 N ATOM 191 CA GLY A 14 7.152 10.808 -2.404 1.00 11.24 C ATOM 192 C GLY A 14 7.675 12.083 -1.770 1.00 54.11 C ATOM 193 O GLY A 14 7.762 12.167 -0.539 1.00 51.13 O ATOM 0 H GLY A 14 7.589 9.063 -1.336 1.00 51.43 H new ATOM 0 HA2 GLY A 14 7.868 10.423 -3.131 1.00 11.24 H new ATOM 0 HA3 GLY A 14 6.225 11.004 -2.943 1.00 11.24 H new ATOM 197 N SER A 15 8.082 13.043 -2.517 1.00 71.14 N ATOM 198 CA SER A 15 8.493 14.293 -1.940 1.00 14.30 C ATOM 199 C SER A 15 7.639 15.460 -2.432 1.00 74.41 C ATOM 200 O SER A 15 8.122 16.589 -2.588 1.00 12.13 O ATOM 201 CB SER A 15 9.994 14.502 -2.013 1.00 12.53 C ATOM 202 OG SER A 15 10.480 14.181 -3.317 1.00 34.01 O ATOM 0 H SER A 15 8.144 12.998 -3.534 1.00 71.14 H new ATOM 0 HA SER A 15 8.293 14.249 -0.869 1.00 14.30 H new ATOM 0 HB2 SER A 15 10.235 15.538 -1.773 1.00 12.53 H new ATOM 0 HB3 SER A 15 10.491 13.879 -1.270 1.00 12.53 H new ATOM 0 HG SER A 15 11.449 14.322 -3.349 1.00 34.01 H new ATOM 208 N GLY A 16 6.367 15.173 -2.712 1.00 34.33 N ATOM 209 CA GLY A 16 5.474 16.109 -3.340 1.00 51.23 C ATOM 210 C GLY A 16 5.095 17.285 -2.464 1.00 34.11 C ATOM 211 O GLY A 16 5.502 17.366 -1.301 1.00 53.43 O ATOM 0 H GLY A 16 5.937 14.272 -2.502 1.00 34.33 H new ATOM 0 HA2 GLY A 16 5.940 16.484 -4.251 1.00 51.23 H new ATOM 0 HA3 GLY A 16 4.566 15.585 -3.638 1.00 51.23 H new ATOM 215 N THR A 17 4.293 18.144 -2.987 1.00 45.45 N ATOM 216 CA THR A 17 3.915 19.348 -2.306 1.00 64.33 C ATOM 217 C THR A 17 2.545 19.234 -1.581 1.00 1.41 C ATOM 218 O THR A 17 2.247 20.012 -0.671 1.00 55.34 O ATOM 219 CB THR A 17 3.896 20.526 -3.323 1.00 20.11 C ATOM 220 OG1 THR A 17 5.156 20.564 -4.037 1.00 71.23 O ATOM 221 CG2 THR A 17 3.687 21.867 -2.631 1.00 41.34 C ATOM 0 H THR A 17 3.872 18.036 -3.910 1.00 45.45 H new ATOM 0 HA THR A 17 4.656 19.532 -1.528 1.00 64.33 H new ATOM 0 HB THR A 17 3.065 20.359 -4.009 1.00 20.11 H new ATOM 0 HG1 THR A 17 5.146 21.304 -4.679 1.00 71.23 H new ATOM 0 HG21 THR A 17 3.680 22.663 -3.375 1.00 41.34 H new ATOM 0 HG22 THR A 17 2.735 21.858 -2.100 1.00 41.34 H new ATOM 0 HG23 THR A 17 4.496 22.040 -1.922 1.00 41.34 H new ATOM 229 N LYS A 18 1.732 18.231 -1.918 1.00 43.31 N ATOM 230 CA LYS A 18 0.374 18.092 -1.409 1.00 44.53 C ATOM 231 C LYS A 18 0.410 17.004 -0.318 1.00 14.44 C ATOM 232 O LYS A 18 1.393 16.266 -0.200 1.00 13.21 O ATOM 233 CB LYS A 18 -0.562 17.619 -2.559 1.00 60.10 C ATOM 234 CG LYS A 18 -2.021 17.475 -2.150 1.00 11.02 C ATOM 235 CD LYS A 18 -2.853 16.689 -3.141 1.00 12.33 C ATOM 236 CE LYS A 18 -4.280 16.589 -2.628 1.00 54.00 C ATOM 237 NZ LYS A 18 -5.170 15.810 -3.505 1.00 1.12 N ATOM 0 H LYS A 18 2.005 17.486 -2.559 1.00 43.31 H new ATOM 0 HA LYS A 18 0.007 19.040 -1.015 1.00 44.53 H new ATOM 0 HB2 LYS A 18 -0.495 18.329 -3.384 1.00 60.10 H new ATOM 0 HB3 LYS A 18 -0.204 16.660 -2.934 1.00 60.10 H new ATOM 0 HG2 LYS A 18 -2.070 16.985 -1.178 1.00 11.02 H new ATOM 0 HG3 LYS A 18 -2.456 18.467 -2.030 1.00 11.02 H new ATOM 0 HD2 LYS A 18 -2.838 17.178 -4.115 1.00 12.33 H new ATOM 0 HD3 LYS A 18 -2.432 15.693 -3.278 1.00 12.33 H new ATOM 0 HE2 LYS A 18 -4.270 16.133 -1.638 1.00 54.00 H new ATOM 0 HE3 LYS A 18 -4.687 17.594 -2.512 1.00 54.00 H new ATOM 0 HZ1 LYS A 18 -6.161 16.002 -3.253 1.00 1.12 H new ATOM 0 HZ2 LYS A 18 -5.005 16.081 -4.496 1.00 1.12 H new ATOM 0 HZ3 LYS A 18 -4.973 14.796 -3.386 1.00 1.12 H new ATOM 251 N ALA A 19 -0.631 16.935 0.485 1.00 10.32 N ATOM 252 CA ALA A 19 -0.788 15.913 1.488 1.00 72.13 C ATOM 253 C ALA A 19 -1.990 15.071 1.089 1.00 42.54 C ATOM 254 O ALA A 19 -3.055 15.612 0.756 1.00 3.42 O ATOM 255 CB ALA A 19 -0.999 16.535 2.864 1.00 72.50 C ATOM 0 H ALA A 19 -1.403 17.601 0.455 1.00 10.32 H new ATOM 0 HA ALA A 19 0.109 15.296 1.549 1.00 72.13 H new ATOM 0 HB1 ALA A 19 -1.115 15.745 3.606 1.00 72.50 H new ATOM 0 HB2 ALA A 19 -0.137 17.151 3.121 1.00 72.50 H new ATOM 0 HB3 ALA A 19 -1.896 17.154 2.850 1.00 72.50 H new ATOM 261 N GLU A 20 -1.817 13.774 1.082 1.00 4.54 N ATOM 262 CA GLU A 20 -2.853 12.877 0.630 1.00 22.31 C ATOM 263 C GLU A 20 -2.722 11.533 1.354 1.00 52.35 C ATOM 264 O GLU A 20 -1.642 10.916 1.418 1.00 22.40 O ATOM 265 CB GLU A 20 -2.672 12.653 -0.892 1.00 3.24 C ATOM 266 CG GLU A 20 -3.726 11.796 -1.590 1.00 13.12 C ATOM 267 CD GLU A 20 -5.016 12.528 -1.841 1.00 70.43 C ATOM 268 OE1 GLU A 20 -5.123 13.216 -2.881 1.00 44.10 O ATOM 269 OE2 GLU A 20 -5.956 12.425 -1.027 1.00 33.12 O ATOM 0 H GLU A 20 -0.961 13.311 1.387 1.00 4.54 H new ATOM 0 HA GLU A 20 -3.834 13.303 0.840 1.00 22.31 H new ATOM 0 HB2 GLU A 20 -2.649 13.628 -1.379 1.00 3.24 H new ATOM 0 HB3 GLU A 20 -1.697 12.193 -1.055 1.00 3.24 H new ATOM 0 HG2 GLU A 20 -3.326 11.442 -2.540 1.00 13.12 H new ATOM 0 HG3 GLU A 20 -3.929 10.914 -0.982 1.00 13.12 H new ATOM 276 N LYS A 21 -3.829 11.120 1.917 1.00 3.41 N ATOM 277 CA LYS A 21 -3.930 9.985 2.789 1.00 53.44 C ATOM 278 C LYS A 21 -4.094 8.717 2.012 1.00 42.23 C ATOM 279 O LYS A 21 -5.155 8.491 1.429 1.00 40.51 O ATOM 280 CB LYS A 21 -5.205 10.180 3.632 1.00 35.15 C ATOM 281 CG LYS A 21 -5.494 9.072 4.635 1.00 41.55 C ATOM 282 CD LYS A 21 -6.832 9.276 5.335 1.00 13.14 C ATOM 283 CE LYS A 21 -6.916 10.625 6.033 1.00 21.31 C ATOM 284 NZ LYS A 21 -8.173 10.774 6.786 1.00 11.03 N ATOM 0 H LYS A 21 -4.723 11.589 1.771 1.00 3.41 H new ATOM 0 HA LYS A 21 -3.026 9.912 3.394 1.00 53.44 H new ATOM 0 HB2 LYS A 21 -5.124 11.124 4.171 1.00 35.15 H new ATOM 0 HB3 LYS A 21 -6.057 10.269 2.958 1.00 35.15 H new ATOM 0 HG2 LYS A 21 -5.495 8.110 4.123 1.00 41.55 H new ATOM 0 HG3 LYS A 21 -4.697 9.037 5.378 1.00 41.55 H new ATOM 0 HD2 LYS A 21 -7.638 9.196 4.605 1.00 13.14 H new ATOM 0 HD3 LYS A 21 -6.983 8.481 6.065 1.00 13.14 H new ATOM 0 HE2 LYS A 21 -6.070 10.736 6.712 1.00 21.31 H new ATOM 0 HE3 LYS A 21 -6.838 11.422 5.294 1.00 21.31 H new ATOM 0 HZ1 LYS A 21 -8.193 11.706 7.247 1.00 11.03 H new ATOM 0 HZ2 LYS A 21 -8.980 10.693 6.135 1.00 11.03 H new ATOM 0 HZ3 LYS A 21 -8.235 10.029 7.508 1.00 11.03 H new ATOM 298 N ARG A 22 -3.090 7.885 1.952 1.00 70.32 N ATOM 299 CA ARG A 22 -3.267 6.646 1.249 1.00 24.14 C ATOM 300 C ARG A 22 -2.876 5.467 2.104 1.00 25.51 C ATOM 301 O ARG A 22 -2.485 5.710 3.262 1.00 62.03 O ATOM 302 CB ARG A 22 -2.378 6.632 -0.004 1.00 23.22 C ATOM 303 CG ARG A 22 -2.787 7.571 -1.123 1.00 24.41 C ATOM 304 CD ARG A 22 -4.122 7.166 -1.723 1.00 14.15 C ATOM 305 NE ARG A 22 -4.440 7.951 -2.916 1.00 73.45 N ATOM 306 CZ ARG A 22 -5.426 8.842 -3.006 1.00 1.32 C ATOM 307 NH1 ARG A 22 -6.335 8.944 -2.038 1.00 52.51 N ATOM 308 NH2 ARG A 22 -5.532 9.590 -4.096 1.00 42.22 N ATOM 0 H ARG A 22 -2.170 8.035 2.367 1.00 70.32 H new ATOM 0 HA ARG A 22 -4.321 6.567 0.984 1.00 24.14 H new ATOM 0 HB2 ARG A 22 -1.359 6.878 0.295 1.00 23.22 H new ATOM 0 HB3 ARG A 22 -2.357 5.616 -0.399 1.00 23.22 H new ATOM 0 HG2 ARG A 22 -2.852 8.590 -0.740 1.00 24.41 H new ATOM 0 HG3 ARG A 22 -2.022 7.570 -1.899 1.00 24.41 H new ATOM 0 HD2 ARG A 22 -4.099 6.107 -1.980 1.00 14.15 H new ATOM 0 HD3 ARG A 22 -4.909 7.297 -0.981 1.00 14.15 H new ATOM 0 HE ARG A 22 -3.862 7.805 -3.743 1.00 73.45 H new ATOM 0 HH11 ARG A 22 -6.279 8.337 -1.220 1.00 52.51 H new ATOM 0 HH12 ARG A 22 -7.087 9.629 -2.115 1.00 52.51 H new ATOM 0 HH21 ARG A 22 -4.862 9.480 -4.857 1.00 42.22 H new ATOM 0 HH22 ARG A 22 -6.284 10.275 -4.173 1.00 42.22 H new ATOM 322 N ILE A 23 -2.931 4.250 1.672 1.00 60.41 N ATOM 323 CA ILE A 23 -2.640 3.149 2.551 1.00 51.51 C ATOM 324 C ILE A 23 -1.763 2.143 1.806 1.00 33.24 C ATOM 325 O ILE A 23 -1.852 2.047 0.577 1.00 13.51 O ATOM 326 CB ILE A 23 -3.988 2.518 3.077 1.00 55.11 C ATOM 327 CG1 ILE A 23 -3.746 1.430 4.127 1.00 54.42 C ATOM 328 CG2 ILE A 23 -4.844 1.982 1.926 1.00 22.43 C ATOM 329 CD1 ILE A 23 -5.017 0.878 4.758 1.00 22.33 C ATOM 0 H ILE A 23 -3.174 3.986 0.717 1.00 60.41 H new ATOM 0 HA ILE A 23 -2.087 3.484 3.428 1.00 51.51 H new ATOM 0 HB ILE A 23 -4.540 3.323 3.563 1.00 55.11 H new ATOM 0 HG12 ILE A 23 -3.198 0.610 3.664 1.00 54.42 H new ATOM 0 HG13 ILE A 23 -3.109 1.835 4.914 1.00 54.42 H new ATOM 0 HG21 ILE A 23 -5.764 1.555 2.325 1.00 22.43 H new ATOM 0 HG22 ILE A 23 -5.088 2.797 1.244 1.00 22.43 H new ATOM 0 HG23 ILE A 23 -4.290 1.212 1.388 1.00 22.43 H new ATOM 0 HD11 ILE A 23 -4.757 0.113 5.490 1.00 22.33 H new ATOM 0 HD12 ILE A 23 -5.558 1.685 5.253 1.00 22.33 H new ATOM 0 HD13 ILE A 23 -5.647 0.440 3.984 1.00 22.33 H new ATOM 341 N TYR A 24 -0.896 1.448 2.514 1.00 23.43 N ATOM 342 CA TYR A 24 0.007 0.524 1.880 1.00 13.43 C ATOM 343 C TYR A 24 0.178 -0.658 2.773 1.00 4.25 C ATOM 344 O TYR A 24 0.002 -0.559 3.992 1.00 70.33 O ATOM 345 CB TYR A 24 1.404 1.137 1.694 1.00 62.10 C ATOM 346 CG TYR A 24 2.213 1.395 2.980 1.00 41.11 C ATOM 347 CD1 TYR A 24 1.916 2.419 3.851 1.00 75.53 C ATOM 348 CD2 TYR A 24 3.285 0.569 3.301 1.00 23.44 C ATOM 349 CE1 TYR A 24 2.653 2.622 5.000 1.00 13.41 C ATOM 350 CE2 TYR A 24 4.020 0.763 4.443 1.00 44.03 C ATOM 351 CZ TYR A 24 3.702 1.787 5.290 1.00 21.34 C ATOM 352 OH TYR A 24 4.438 1.976 6.438 1.00 25.33 O ATOM 0 H TYR A 24 -0.802 1.509 3.528 1.00 23.43 H new ATOM 0 HA TYR A 24 -0.412 0.261 0.909 1.00 13.43 H new ATOM 0 HB2 TYR A 24 1.985 0.476 1.051 1.00 62.10 H new ATOM 0 HB3 TYR A 24 1.295 2.083 1.163 1.00 62.10 H new ATOM 0 HD1 TYR A 24 1.089 3.077 3.630 1.00 75.53 H new ATOM 0 HD2 TYR A 24 3.544 -0.242 2.637 1.00 23.44 H new ATOM 0 HE1 TYR A 24 2.405 3.434 5.667 1.00 13.41 H new ATOM 0 HE2 TYR A 24 4.848 0.108 4.672 1.00 44.03 H new ATOM 0 HH TYR A 24 4.441 2.928 6.672 1.00 25.33 H new ATOM 362 N TYR A 25 0.536 -1.744 2.199 1.00 62.00 N ATOM 363 CA TYR A 25 0.791 -2.892 2.994 1.00 5.54 C ATOM 364 C TYR A 25 2.150 -2.793 3.643 1.00 1.32 C ATOM 365 O TYR A 25 3.166 -2.899 2.949 1.00 70.40 O ATOM 366 CB TYR A 25 0.781 -4.111 2.092 1.00 41.34 C ATOM 367 CG TYR A 25 0.905 -5.415 2.838 1.00 74.40 C ATOM 368 CD1 TYR A 25 -0.161 -5.905 3.576 1.00 1.24 C ATOM 369 CD2 TYR A 25 2.066 -6.171 2.776 1.00 2.15 C ATOM 370 CE1 TYR A 25 -0.078 -7.108 4.229 1.00 41.42 C ATOM 371 CE2 TYR A 25 2.160 -7.376 3.434 1.00 75.54 C ATOM 372 CZ TYR A 25 1.083 -7.840 4.155 1.00 14.22 C ATOM 373 OH TYR A 25 1.156 -9.053 4.786 1.00 62.13 O ATOM 0 H TYR A 25 0.659 -1.867 1.194 1.00 62.00 H new ATOM 0 HA TYR A 25 0.028 -2.967 3.769 1.00 5.54 H new ATOM 0 HB2 TYR A 25 -0.144 -4.118 1.516 1.00 41.34 H new ATOM 0 HB3 TYR A 25 1.601 -4.031 1.378 1.00 41.34 H new ATOM 0 HD1 TYR A 25 -1.073 -5.329 3.638 1.00 1.24 H new ATOM 0 HD2 TYR A 25 2.907 -5.809 2.204 1.00 2.15 H new ATOM 0 HE1 TYR A 25 -0.919 -7.478 4.797 1.00 41.42 H new ATOM 0 HE2 TYR A 25 3.072 -7.953 3.385 1.00 75.54 H new ATOM 0 HH TYR A 25 1.931 -9.550 4.451 1.00 62.13 H new ATOM 383 N ASN A 26 2.198 -2.498 4.929 1.00 1.33 N ATOM 384 CA ASN A 26 3.470 -2.515 5.621 1.00 65.51 C ATOM 385 C ASN A 26 3.931 -3.949 5.679 1.00 22.45 C ATOM 386 O ASN A 26 3.262 -4.825 6.248 1.00 15.12 O ATOM 387 CB ASN A 26 3.408 -1.918 7.023 1.00 74.22 C ATOM 388 CG ASN A 26 4.782 -1.875 7.667 1.00 72.33 C ATOM 389 OD1 ASN A 26 5.224 -2.839 8.290 1.00 42.35 O ATOM 390 ND2 ASN A 26 5.459 -0.769 7.525 1.00 23.32 N ATOM 0 H ASN A 26 1.392 -2.250 5.503 1.00 1.33 H new ATOM 0 HA ASN A 26 4.172 -1.888 5.072 1.00 65.51 H new ATOM 0 HB2 ASN A 26 2.996 -0.910 6.973 1.00 74.22 H new ATOM 0 HB3 ASN A 26 2.732 -2.508 7.642 1.00 74.22 H new ATOM 0 HD21 ASN A 26 6.388 -0.683 7.938 1.00 23.32 H new ATOM 0 HD22 ASN A 26 5.060 0.010 7.001 1.00 23.32 H new ATOM 397 N SER A 27 5.065 -4.161 5.095 1.00 5.22 N ATOM 398 CA SER A 27 5.515 -5.489 4.833 1.00 55.53 C ATOM 399 C SER A 27 6.006 -6.177 6.116 1.00 55.20 C ATOM 400 O SER A 27 5.685 -7.344 6.358 1.00 23.11 O ATOM 401 CB SER A 27 6.553 -5.477 3.698 1.00 50.23 C ATOM 402 OG SER A 27 6.902 -6.778 3.256 1.00 14.22 O ATOM 0 H SER A 27 5.701 -3.425 4.788 1.00 5.22 H new ATOM 0 HA SER A 27 4.678 -6.095 4.487 1.00 55.53 H new ATOM 0 HB2 SER A 27 6.158 -4.907 2.857 1.00 50.23 H new ATOM 0 HB3 SER A 27 7.451 -4.962 4.039 1.00 50.23 H new ATOM 0 HG SER A 27 7.562 -6.712 2.535 1.00 14.22 H new ATOM 408 N ALA A 28 6.737 -5.457 6.953 1.00 75.14 N ATOM 409 CA ALA A 28 7.310 -6.029 8.166 1.00 23.13 C ATOM 410 C ALA A 28 6.231 -6.331 9.212 1.00 24.21 C ATOM 411 O ALA A 28 6.264 -7.346 9.897 1.00 23.42 O ATOM 412 CB ALA A 28 8.354 -5.080 8.745 1.00 23.33 C ATOM 0 H ALA A 28 6.950 -4.469 6.815 1.00 75.14 H new ATOM 0 HA ALA A 28 7.786 -6.973 7.900 1.00 23.13 H new ATOM 0 HB1 ALA A 28 8.778 -5.514 9.651 1.00 23.33 H new ATOM 0 HB2 ALA A 28 9.147 -4.921 8.014 1.00 23.33 H new ATOM 0 HB3 ALA A 28 7.885 -4.126 8.985 1.00 23.33 H new ATOM 418 N ARG A 29 5.285 -5.422 9.329 1.00 11.14 N ATOM 419 CA ARG A 29 4.196 -5.621 10.290 1.00 23.34 C ATOM 420 C ARG A 29 3.126 -6.581 9.764 1.00 14.14 C ATOM 421 O ARG A 29 2.240 -7.002 10.502 1.00 63.14 O ATOM 422 CB ARG A 29 3.595 -4.310 10.854 1.00 50.13 C ATOM 423 CG ARG A 29 4.473 -3.644 11.924 1.00 34.42 C ATOM 424 CD ARG A 29 5.782 -3.122 11.357 1.00 71.51 C ATOM 425 NE ARG A 29 6.784 -2.856 12.396 1.00 11.50 N ATOM 426 CZ ARG A 29 7.680 -1.860 12.352 1.00 43.50 C ATOM 427 NH1 ARG A 29 7.551 -0.890 11.463 1.00 45.40 N ATOM 428 NH2 ARG A 29 8.676 -1.826 13.226 1.00 21.42 N ATOM 0 H ARG A 29 5.238 -4.557 8.791 1.00 11.14 H new ATOM 0 HA ARG A 29 4.662 -6.102 11.150 1.00 23.34 H new ATOM 0 HB2 ARG A 29 3.440 -3.609 10.034 1.00 50.13 H new ATOM 0 HB3 ARG A 29 2.615 -4.523 11.281 1.00 50.13 H new ATOM 0 HG2 ARG A 29 3.924 -2.820 12.380 1.00 34.42 H new ATOM 0 HG3 ARG A 29 4.684 -4.363 12.716 1.00 34.42 H new ATOM 0 HD2 ARG A 29 6.182 -3.849 10.650 1.00 71.51 H new ATOM 0 HD3 ARG A 29 5.591 -2.205 10.799 1.00 71.51 H new ATOM 0 HE ARG A 29 6.800 -3.472 13.209 1.00 11.50 H new ATOM 0 HH11 ARG A 29 6.768 -0.899 10.809 1.00 45.40 H new ATOM 0 HH12 ARG A 29 8.234 -0.133 11.431 1.00 45.40 H new ATOM 0 HH21 ARG A 29 8.760 -2.558 13.932 1.00 21.42 H new ATOM 0 HH22 ARG A 29 9.358 -1.068 13.193 1.00 21.42 H new ATOM 442 N LYS A 30 3.264 -6.950 8.476 1.00 42.13 N ATOM 443 CA LYS A 30 2.326 -7.827 7.735 1.00 21.22 C ATOM 444 C LYS A 30 0.862 -7.289 7.872 1.00 61.14 C ATOM 445 O LYS A 30 -0.120 -8.029 7.902 1.00 51.34 O ATOM 446 CB LYS A 30 2.520 -9.303 8.217 1.00 11.24 C ATOM 447 CG LYS A 30 1.740 -10.374 7.456 1.00 73.42 C ATOM 448 CD LYS A 30 2.184 -11.779 7.843 1.00 44.33 C ATOM 449 CE LYS A 30 1.826 -12.127 9.276 1.00 11.22 C ATOM 450 NZ LYS A 30 0.366 -12.263 9.470 1.00 41.04 N ATOM 0 H LYS A 30 4.050 -6.641 7.904 1.00 42.13 H new ATOM 0 HA LYS A 30 2.539 -7.817 6.666 1.00 21.22 H new ATOM 0 HB2 LYS A 30 3.581 -9.545 8.157 1.00 11.24 H new ATOM 0 HB3 LYS A 30 2.240 -9.359 9.269 1.00 11.24 H new ATOM 0 HG2 LYS A 30 0.675 -10.261 7.658 1.00 73.42 H new ATOM 0 HG3 LYS A 30 1.878 -10.231 6.384 1.00 73.42 H new ATOM 0 HD2 LYS A 30 1.721 -12.501 7.171 1.00 44.33 H new ATOM 0 HD3 LYS A 30 3.262 -11.865 7.710 1.00 44.33 H new ATOM 0 HE2 LYS A 30 2.316 -13.060 9.555 1.00 11.22 H new ATOM 0 HE3 LYS A 30 2.209 -11.354 9.942 1.00 11.22 H new ATOM 0 HZ1 LYS A 30 0.176 -12.648 10.417 1.00 41.04 H new ATOM 0 HZ2 LYS A 30 -0.085 -11.330 9.378 1.00 41.04 H new ATOM 0 HZ3 LYS A 30 -0.021 -12.907 8.751 1.00 41.04 H new ATOM 464 N GLN A 31 0.784 -5.976 7.940 1.00 22.13 N ATOM 465 CA GLN A 31 -0.446 -5.199 8.152 1.00 60.10 C ATOM 466 C GLN A 31 -0.444 -3.905 7.404 1.00 1.41 C ATOM 467 O GLN A 31 0.589 -3.258 7.268 1.00 33.03 O ATOM 468 CB GLN A 31 -0.616 -4.867 9.653 1.00 61.31 C ATOM 469 CG GLN A 31 -0.929 -6.056 10.547 1.00 35.01 C ATOM 470 CD GLN A 31 -2.263 -6.704 10.222 1.00 5.31 C ATOM 471 OE1 GLN A 31 -3.208 -6.041 9.778 1.00 72.20 O ATOM 472 NE2 GLN A 31 -2.352 -7.991 10.417 1.00 21.12 N ATOM 0 H GLN A 31 1.608 -5.383 7.846 1.00 22.13 H new ATOM 0 HA GLN A 31 -1.264 -5.819 7.786 1.00 60.10 H new ATOM 0 HB2 GLN A 31 0.299 -4.395 10.010 1.00 61.31 H new ATOM 0 HB3 GLN A 31 -1.415 -4.133 9.758 1.00 61.31 H new ATOM 0 HG2 GLN A 31 -0.137 -6.798 10.447 1.00 35.01 H new ATOM 0 HG3 GLN A 31 -0.932 -5.731 11.587 1.00 35.01 H new ATOM 0 HE21 GLN A 31 -1.553 -8.508 10.785 1.00 21.12 H new ATOM 0 HE22 GLN A 31 -3.221 -8.481 10.202 1.00 21.12 H new ATOM 481 N CYS A 32 -1.587 -3.533 6.892 1.00 51.34 N ATOM 482 CA CYS A 32 -1.644 -2.454 5.970 1.00 2.34 C ATOM 483 C CYS A 32 -1.770 -1.141 6.757 1.00 24.12 C ATOM 484 O CYS A 32 -2.594 -1.047 7.681 1.00 51.04 O ATOM 485 CB CYS A 32 -2.854 -2.688 5.027 1.00 70.54 C ATOM 486 SG CYS A 32 -2.880 -1.694 3.500 1.00 71.13 S ATOM 0 H CYS A 32 -2.485 -3.967 7.104 1.00 51.34 H new ATOM 0 HA CYS A 32 -0.742 -2.393 5.362 1.00 2.34 H new ATOM 0 HB2 CYS A 32 -2.876 -3.742 4.751 1.00 70.54 H new ATOM 0 HB3 CYS A 32 -3.768 -2.485 5.585 1.00 70.54 H new ATOM 491 N LEU A 33 -0.990 -0.157 6.428 1.00 42.15 N ATOM 492 CA LEU A 33 -0.854 1.036 7.222 1.00 41.31 C ATOM 493 C LEU A 33 -1.037 2.246 6.337 1.00 71.11 C ATOM 494 O LEU A 33 -0.775 2.193 5.152 1.00 11.53 O ATOM 495 CB LEU A 33 0.567 1.038 7.807 1.00 3.33 C ATOM 496 CG LEU A 33 0.863 2.076 8.887 1.00 24.12 C ATOM 497 CD1 LEU A 33 0.010 1.805 10.119 1.00 4.11 C ATOM 498 CD2 LEU A 33 2.337 2.059 9.244 1.00 25.11 C ATOM 0 H LEU A 33 -0.417 -0.156 5.584 1.00 42.15 H new ATOM 0 HA LEU A 33 -1.599 1.064 8.017 1.00 41.31 H new ATOM 0 HB2 LEU A 33 0.766 0.050 8.222 1.00 3.33 H new ATOM 0 HB3 LEU A 33 1.271 1.188 6.989 1.00 3.33 H new ATOM 0 HG LEU A 33 0.615 3.066 8.503 1.00 24.12 H new ATOM 0 HD11 LEU A 33 0.228 2.550 10.884 1.00 4.11 H new ATOM 0 HD12 LEU A 33 -1.045 1.859 9.850 1.00 4.11 H new ATOM 0 HD13 LEU A 33 0.235 0.811 10.506 1.00 4.11 H new ATOM 0 HD21 LEU A 33 2.533 2.804 10.015 1.00 25.11 H new ATOM 0 HD22 LEU A 33 2.610 1.071 9.616 1.00 25.11 H new ATOM 0 HD23 LEU A 33 2.929 2.289 8.358 1.00 25.11 H new ATOM 510 N ARG A 34 -1.521 3.307 6.926 1.00 0.14 N ATOM 511 CA ARG A 34 -1.761 4.557 6.245 1.00 32.24 C ATOM 512 C ARG A 34 -0.445 5.330 6.139 1.00 2.10 C ATOM 513 O ARG A 34 0.380 5.290 7.052 1.00 63.12 O ATOM 514 CB ARG A 34 -2.850 5.317 7.063 1.00 63.11 C ATOM 515 CG ARG A 34 -3.348 6.696 6.583 1.00 72.12 C ATOM 516 CD ARG A 34 -2.356 7.825 6.846 1.00 62.02 C ATOM 517 NE ARG A 34 -3.011 9.139 6.877 1.00 24.41 N ATOM 518 CZ ARG A 34 -2.581 10.237 6.245 1.00 52.11 C ATOM 519 NH1 ARG A 34 -1.671 10.146 5.301 1.00 74.30 N ATOM 520 NH2 ARG A 34 -3.115 11.416 6.521 1.00 41.43 N ATOM 0 H ARG A 34 -1.766 3.329 7.916 1.00 0.14 H new ATOM 0 HA ARG A 34 -2.122 4.418 5.226 1.00 32.24 H new ATOM 0 HB2 ARG A 34 -3.720 4.663 7.132 1.00 63.11 H new ATOM 0 HB3 ARG A 34 -2.466 5.444 8.075 1.00 63.11 H new ATOM 0 HG2 ARG A 34 -3.556 6.647 5.514 1.00 72.12 H new ATOM 0 HG3 ARG A 34 -4.290 6.927 7.081 1.00 72.12 H new ATOM 0 HD2 ARG A 34 -1.851 7.650 7.796 1.00 62.02 H new ATOM 0 HD3 ARG A 34 -1.589 7.821 6.072 1.00 62.02 H new ATOM 0 HE ARG A 34 -3.866 9.222 7.427 1.00 24.41 H new ATOM 0 HH11 ARG A 34 -1.289 9.235 5.047 1.00 74.30 H new ATOM 0 HH12 ARG A 34 -1.347 10.986 4.822 1.00 74.30 H new ATOM 0 HH21 ARG A 34 -3.857 11.490 7.217 1.00 41.43 H new ATOM 0 HH22 ARG A 34 -2.785 12.251 6.037 1.00 41.43 H new ATOM 534 N PHE A 35 -0.271 6.035 5.053 1.00 41.44 N ATOM 535 CA PHE A 35 0.936 6.827 4.843 1.00 44.40 C ATOM 536 C PHE A 35 0.525 8.012 4.018 1.00 12.41 C ATOM 537 O PHE A 35 -0.638 8.095 3.573 1.00 34.11 O ATOM 538 CB PHE A 35 2.037 6.057 4.076 1.00 11.43 C ATOM 539 CG PHE A 35 1.718 5.749 2.610 1.00 64.20 C ATOM 540 CD1 PHE A 35 0.676 4.920 2.241 1.00 64.32 C ATOM 541 CD2 PHE A 35 2.473 6.336 1.605 1.00 54.21 C ATOM 542 CE1 PHE A 35 0.399 4.680 0.909 1.00 53.33 C ATOM 543 CE2 PHE A 35 2.194 6.105 0.275 1.00 61.31 C ATOM 544 CZ PHE A 35 1.157 5.275 -0.074 1.00 3.35 C ATOM 0 H PHE A 35 -0.947 6.084 4.290 1.00 41.44 H new ATOM 0 HA PHE A 35 1.355 7.097 5.812 1.00 44.40 H new ATOM 0 HB2 PHE A 35 2.959 6.637 4.116 1.00 11.43 H new ATOM 0 HB3 PHE A 35 2.229 5.118 4.594 1.00 11.43 H new ATOM 0 HD1 PHE A 35 0.070 4.454 3.004 1.00 64.32 H new ATOM 0 HD2 PHE A 35 3.294 6.986 1.869 1.00 54.21 H new ATOM 0 HE1 PHE A 35 -0.415 4.024 0.638 1.00 53.33 H new ATOM 0 HE2 PHE A 35 2.790 6.576 -0.492 1.00 61.31 H new ATOM 0 HZ PHE A 35 0.937 5.090 -1.115 1.00 3.35 H new ATOM 554 N ASP A 36 1.406 8.938 3.865 1.00 11.20 N ATOM 555 CA ASP A 36 1.160 10.048 3.004 1.00 4.31 C ATOM 556 C ASP A 36 1.836 9.773 1.728 1.00 50.12 C ATOM 557 O ASP A 36 3.037 9.531 1.701 1.00 24.52 O ATOM 558 CB ASP A 36 1.633 11.388 3.563 1.00 34.31 C ATOM 559 CG ASP A 36 0.855 11.833 4.747 1.00 30.52 C ATOM 560 OD1 ASP A 36 -0.269 12.323 4.573 1.00 24.31 O ATOM 561 OD2 ASP A 36 1.330 11.675 5.885 1.00 72.44 O ATOM 0 H ASP A 36 2.314 8.950 4.329 1.00 11.20 H new ATOM 0 HA ASP A 36 0.081 10.149 2.887 1.00 4.31 H new ATOM 0 HB2 ASP A 36 2.685 11.310 3.836 1.00 34.31 H new ATOM 0 HB3 ASP A 36 1.561 12.146 2.783 1.00 34.31 H new ATOM 566 N TYR A 37 1.109 9.813 0.685 1.00 14.13 N ATOM 567 CA TYR A 37 1.630 9.852 -0.611 1.00 63.44 C ATOM 568 C TYR A 37 1.428 11.260 -0.953 1.00 52.11 C ATOM 569 O TYR A 37 0.319 11.764 -0.792 1.00 41.32 O ATOM 570 CB TYR A 37 0.840 8.943 -1.578 1.00 52.31 C ATOM 571 CG TYR A 37 1.287 9.065 -3.032 1.00 40.15 C ATOM 572 CD1 TYR A 37 2.588 8.762 -3.421 1.00 54.40 C ATOM 573 CD2 TYR A 37 0.404 9.518 -4.006 1.00 71.34 C ATOM 574 CE1 TYR A 37 2.990 8.902 -4.741 1.00 61.23 C ATOM 575 CE2 TYR A 37 0.798 9.663 -5.321 1.00 74.31 C ATOM 576 CZ TYR A 37 2.088 9.355 -5.688 1.00 73.40 C ATOM 577 OH TYR A 37 2.483 9.515 -7.009 1.00 21.43 O ATOM 0 H TYR A 37 0.090 9.820 0.716 1.00 14.13 H new ATOM 0 HA TYR A 37 2.660 9.503 -0.679 1.00 63.44 H new ATOM 0 HB2 TYR A 37 0.948 7.906 -1.259 1.00 52.31 H new ATOM 0 HB3 TYR A 37 -0.220 9.189 -1.510 1.00 52.31 H new ATOM 0 HD1 TYR A 37 3.296 8.412 -2.684 1.00 54.40 H new ATOM 0 HD2 TYR A 37 -0.611 9.761 -3.728 1.00 71.34 H new ATOM 0 HE1 TYR A 37 4.002 8.659 -5.029 1.00 61.23 H new ATOM 0 HE2 TYR A 37 0.095 10.018 -6.060 1.00 74.31 H new ATOM 0 HH TYR A 37 1.726 9.840 -7.540 1.00 21.43 H new ATOM 587 N THR A 38 2.413 11.928 -1.386 1.00 33.53 N ATOM 588 CA THR A 38 2.235 13.311 -1.486 1.00 22.20 C ATOM 589 C THR A 38 1.885 13.747 -2.866 1.00 45.24 C ATOM 590 O THR A 38 1.191 14.751 -3.020 1.00 15.13 O ATOM 591 CB THR A 38 3.561 13.966 -1.073 1.00 43.45 C ATOM 592 OG1 THR A 38 4.648 13.266 -1.725 1.00 71.54 O ATOM 593 CG2 THR A 38 3.751 13.895 0.439 1.00 63.30 C ATOM 0 H THR A 38 3.321 11.559 -1.668 1.00 33.53 H new ATOM 0 HA THR A 38 1.406 13.607 -0.843 1.00 22.20 H new ATOM 0 HB THR A 38 3.548 15.014 -1.371 1.00 43.45 H new ATOM 0 HG1 THR A 38 4.946 12.524 -1.158 1.00 71.54 H new ATOM 0 HG21 THR A 38 4.697 14.365 0.709 1.00 63.30 H new ATOM 0 HG22 THR A 38 2.932 14.417 0.934 1.00 63.30 H new ATOM 0 HG23 THR A 38 3.760 12.852 0.756 1.00 63.30 H new ATOM 601 N GLY A 39 2.346 13.084 -3.901 1.00 43.44 N ATOM 602 CA GLY A 39 1.850 13.245 -5.213 1.00 33.31 C ATOM 603 C GLY A 39 2.842 13.689 -6.208 1.00 72.52 C ATOM 604 O GLY A 39 2.466 14.049 -7.314 1.00 65.32 O ATOM 0 H GLY A 39 3.100 12.401 -3.832 1.00 43.44 H new ATOM 0 HA2 GLY A 39 1.427 12.296 -5.543 1.00 33.31 H new ATOM 0 HA3 GLY A 39 1.034 13.967 -5.190 1.00 33.31 H new ATOM 608 N GLN A 40 4.112 13.699 -5.874 1.00 2.23 N ATOM 609 CA GLN A 40 5.111 13.780 -6.875 1.00 5.22 C ATOM 610 C GLN A 40 6.238 12.878 -6.407 1.00 51.51 C ATOM 611 O GLN A 40 6.628 12.984 -5.231 1.00 24.11 O ATOM 612 CB GLN A 40 5.631 15.218 -7.013 1.00 44.42 C ATOM 613 CG GLN A 40 6.728 15.372 -8.060 1.00 51.02 C ATOM 614 CD GLN A 40 6.275 14.922 -9.432 1.00 53.03 C ATOM 615 OE1 GLN A 40 6.421 13.760 -9.796 1.00 63.43 O ATOM 616 NE2 GLN A 40 5.715 15.822 -10.187 1.00 3.11 N ATOM 0 H GLN A 40 4.461 13.652 -4.917 1.00 2.23 H new ATOM 0 HA GLN A 40 4.716 13.481 -7.846 1.00 5.22 H new ATOM 0 HB2 GLN A 40 4.799 15.873 -7.271 1.00 44.42 H new ATOM 0 HB3 GLN A 40 6.012 15.552 -6.048 1.00 44.42 H new ATOM 0 HG2 GLN A 40 7.040 16.415 -8.106 1.00 51.02 H new ATOM 0 HG3 GLN A 40 7.600 14.792 -7.758 1.00 51.02 H new ATOM 0 HE21 GLN A 40 5.611 16.779 -9.849 1.00 3.11 H new ATOM 0 HE22 GLN A 40 5.380 15.571 -11.117 1.00 3.11 H new ATOM 625 N GLY A 41 6.705 11.965 -7.217 1.00 55.11 N ATOM 626 CA GLY A 41 7.899 11.269 -6.829 1.00 55.24 C ATOM 627 C GLY A 41 7.773 9.998 -6.000 1.00 74.10 C ATOM 628 O GLY A 41 8.569 9.821 -5.082 1.00 71.12 O ATOM 0 H GLY A 41 6.297 11.695 -8.112 1.00 55.11 H new ATOM 0 HA2 GLY A 41 8.444 11.016 -7.739 1.00 55.24 H new ATOM 0 HA3 GLY A 41 8.521 11.968 -6.269 1.00 55.24 H new ATOM 632 N GLY A 42 6.822 9.109 -6.264 1.00 52.20 N ATOM 633 CA GLY A 42 6.606 7.964 -5.377 1.00 21.15 C ATOM 634 C GLY A 42 6.779 6.608 -6.050 1.00 74.01 C ATOM 635 O GLY A 42 7.455 6.500 -7.074 1.00 41.51 O ATOM 0 H GLY A 42 6.197 9.153 -7.069 1.00 52.20 H new ATOM 0 HA2 GLY A 42 7.300 8.032 -4.540 1.00 21.15 H new ATOM 0 HA3 GLY A 42 5.600 8.025 -4.963 1.00 21.15 H new ATOM 639 N ASN A 43 6.155 5.584 -5.475 1.00 14.12 N ATOM 640 CA ASN A 43 6.211 4.181 -5.914 1.00 31.12 C ATOM 641 C ASN A 43 4.820 3.697 -6.231 1.00 61.30 C ATOM 642 O ASN A 43 3.833 4.363 -5.946 1.00 74.02 O ATOM 643 CB ASN A 43 6.732 3.262 -4.780 1.00 1.31 C ATOM 644 CG ASN A 43 8.219 3.355 -4.504 1.00 24.12 C ATOM 645 OD1 ASN A 43 9.018 3.703 -5.381 1.00 2.50 O ATOM 646 ND2 ASN A 43 8.608 2.969 -3.309 1.00 41.14 N ATOM 0 H ASN A 43 5.567 5.709 -4.651 1.00 14.12 H new ATOM 0 HA ASN A 43 6.872 4.139 -6.780 1.00 31.12 H new ATOM 0 HB2 ASN A 43 6.193 3.502 -3.863 1.00 1.31 H new ATOM 0 HB3 ASN A 43 6.489 2.229 -5.031 1.00 1.31 H new ATOM 0 HD21 ASN A 43 9.601 2.949 -3.078 1.00 41.14 H new ATOM 0 HD22 ASN A 43 7.917 2.689 -2.613 1.00 41.14 H new ATOM 653 N GLU A 44 4.784 2.496 -6.799 1.00 62.00 N ATOM 654 CA GLU A 44 3.571 1.834 -7.262 1.00 51.42 C ATOM 655 C GLU A 44 2.759 1.231 -6.135 1.00 4.24 C ATOM 656 O GLU A 44 1.603 0.850 -6.350 1.00 44.44 O ATOM 657 CB GLU A 44 3.899 0.714 -8.273 1.00 2.21 C ATOM 658 CG GLU A 44 4.732 1.136 -9.480 1.00 44.15 C ATOM 659 CD GLU A 44 6.222 1.144 -9.207 1.00 20.40 C ATOM 660 OE1 GLU A 44 6.761 2.150 -8.695 1.00 73.55 O ATOM 661 OE2 GLU A 44 6.881 0.129 -9.493 1.00 31.14 O ATOM 0 H GLU A 44 5.625 1.940 -6.954 1.00 62.00 H new ATOM 0 HA GLU A 44 2.978 2.615 -7.737 1.00 51.42 H new ATOM 0 HB2 GLU A 44 4.430 -0.080 -7.748 1.00 2.21 H new ATOM 0 HB3 GLU A 44 2.962 0.288 -8.632 1.00 2.21 H new ATOM 0 HG2 GLU A 44 4.525 0.460 -10.310 1.00 44.15 H new ATOM 0 HG3 GLU A 44 4.422 2.132 -9.796 1.00 44.15 H new ATOM 668 N ASN A 45 3.338 1.094 -4.956 1.00 55.21 N ATOM 669 CA ASN A 45 2.604 0.609 -3.785 1.00 10.33 C ATOM 670 C ASN A 45 1.841 1.818 -3.249 1.00 60.24 C ATOM 671 O ASN A 45 2.324 2.570 -2.419 1.00 22.13 O ATOM 672 CB ASN A 45 3.561 0.008 -2.713 1.00 35.52 C ATOM 673 CG ASN A 45 2.840 -0.636 -1.509 1.00 32.02 C ATOM 674 OD1 ASN A 45 1.734 -0.268 -1.151 1.00 63.20 O ATOM 675 ND2 ASN A 45 3.487 -1.581 -0.865 1.00 31.31 N ATOM 0 H ASN A 45 4.318 1.311 -4.776 1.00 55.21 H new ATOM 0 HA ASN A 45 1.926 -0.203 -4.049 1.00 10.33 H new ATOM 0 HB2 ASN A 45 4.193 -0.743 -3.187 1.00 35.52 H new ATOM 0 HB3 ASN A 45 4.220 0.796 -2.348 1.00 35.52 H new ATOM 0 HD21 ASN A 45 3.065 -2.022 -0.048 1.00 31.31 H new ATOM 0 HD22 ASN A 45 4.411 -1.873 -1.182 1.00 31.31 H new ATOM 682 N ASN A 46 0.704 2.037 -3.848 1.00 22.43 N ATOM 683 CA ASN A 46 -0.203 3.110 -3.517 1.00 13.45 C ATOM 684 C ASN A 46 -1.625 2.593 -3.585 1.00 63.33 C ATOM 685 O ASN A 46 -2.125 2.295 -4.670 1.00 1.31 O ATOM 686 CB ASN A 46 -0.016 4.285 -4.502 1.00 70.43 C ATOM 687 CG ASN A 46 -1.032 5.408 -4.314 1.00 32.11 C ATOM 688 OD1 ASN A 46 -1.528 5.651 -3.224 1.00 71.22 O ATOM 689 ND2 ASN A 46 -1.337 6.104 -5.380 1.00 52.31 N ATOM 0 H ASN A 46 0.367 1.451 -4.612 1.00 22.43 H new ATOM 0 HA ASN A 46 0.006 3.468 -2.509 1.00 13.45 H new ATOM 0 HB2 ASN A 46 0.988 4.691 -4.383 1.00 70.43 H new ATOM 0 HB3 ASN A 46 -0.088 3.908 -5.522 1.00 70.43 H new ATOM 0 HD21 ASN A 46 -2.005 6.872 -5.314 1.00 52.31 H new ATOM 0 HD22 ASN A 46 -0.907 5.878 -6.277 1.00 52.31 H new ATOM 696 N PHE A 47 -2.260 2.436 -2.455 1.00 22.45 N ATOM 697 CA PHE A 47 -3.630 1.989 -2.430 1.00 52.24 C ATOM 698 C PHE A 47 -4.505 3.123 -1.971 1.00 32.32 C ATOM 699 O PHE A 47 -4.205 3.811 -0.981 1.00 72.24 O ATOM 700 CB PHE A 47 -3.782 0.750 -1.555 1.00 53.30 C ATOM 701 CG PHE A 47 -2.900 -0.366 -2.022 1.00 51.14 C ATOM 702 CD1 PHE A 47 -3.195 -1.051 -3.189 1.00 71.11 C ATOM 703 CD2 PHE A 47 -1.762 -0.710 -1.314 1.00 73.12 C ATOM 704 CE1 PHE A 47 -2.369 -2.055 -3.639 1.00 2.01 C ATOM 705 CE2 PHE A 47 -0.939 -1.719 -1.757 1.00 31.10 C ATOM 706 CZ PHE A 47 -1.237 -2.389 -2.921 1.00 40.31 C ATOM 0 H PHE A 47 -1.851 2.611 -1.537 1.00 22.45 H new ATOM 0 HA PHE A 47 -3.943 1.697 -3.432 1.00 52.24 H new ATOM 0 HB2 PHE A 47 -3.537 1.001 -0.523 1.00 53.30 H new ATOM 0 HB3 PHE A 47 -4.821 0.422 -1.565 1.00 53.30 H new ATOM 0 HD1 PHE A 47 -4.081 -0.795 -3.751 1.00 71.11 H new ATOM 0 HD2 PHE A 47 -1.518 -0.181 -0.405 1.00 73.12 H new ATOM 0 HE1 PHE A 47 -2.605 -2.581 -4.552 1.00 2.01 H new ATOM 0 HE2 PHE A 47 -0.059 -1.985 -1.191 1.00 31.10 H new ATOM 0 HZ PHE A 47 -0.586 -3.176 -3.273 1.00 40.31 H new ATOM 716 N ARG A 48 -5.576 3.334 -2.694 1.00 53.54 N ATOM 717 CA ARG A 48 -6.514 4.384 -2.379 1.00 44.11 C ATOM 718 C ARG A 48 -7.600 3.884 -1.415 1.00 43.54 C ATOM 719 O ARG A 48 -8.258 4.687 -0.736 1.00 63.15 O ATOM 720 CB ARG A 48 -7.112 4.960 -3.664 1.00 64.15 C ATOM 721 CG ARG A 48 -8.092 6.107 -3.466 1.00 43.23 C ATOM 722 CD ARG A 48 -8.516 6.653 -4.797 1.00 2.13 C ATOM 723 NE ARG A 48 -9.545 7.691 -4.715 1.00 54.34 N ATOM 724 CZ ARG A 48 -10.189 8.158 -5.791 1.00 31.44 C ATOM 725 NH1 ARG A 48 -9.757 7.832 -7.004 1.00 25.23 N ATOM 726 NH2 ARG A 48 -11.230 8.974 -5.659 1.00 40.10 N ATOM 0 H ARG A 48 -5.823 2.784 -3.517 1.00 53.54 H new ATOM 0 HA ARG A 48 -5.983 5.187 -1.868 1.00 44.11 H new ATOM 0 HB2 ARG A 48 -6.298 5.305 -4.302 1.00 64.15 H new ATOM 0 HB3 ARG A 48 -7.619 4.158 -4.201 1.00 64.15 H new ATOM 0 HG2 ARG A 48 -8.964 5.760 -2.911 1.00 43.23 H new ATOM 0 HG3 ARG A 48 -7.628 6.894 -2.871 1.00 43.23 H new ATOM 0 HD2 ARG A 48 -7.643 7.061 -5.306 1.00 2.13 H new ATOM 0 HD3 ARG A 48 -8.889 5.834 -5.412 1.00 2.13 H new ATOM 0 HE ARG A 48 -9.781 8.074 -3.800 1.00 54.34 H new ATOM 0 HH11 ARG A 48 -8.940 7.230 -7.110 1.00 25.23 H new ATOM 0 HH12 ARG A 48 -10.242 8.184 -7.830 1.00 25.23 H new ATOM 0 HH21 ARG A 48 -11.546 9.251 -4.730 1.00 40.10 H new ATOM 0 HH22 ARG A 48 -11.712 9.323 -6.487 1.00 40.10 H new ATOM 740 N ARG A 49 -7.760 2.571 -1.309 1.00 54.20 N ATOM 741 CA ARG A 49 -8.747 2.082 -0.376 1.00 35.02 C ATOM 742 C ARG A 49 -8.222 0.836 0.329 1.00 32.43 C ATOM 743 O ARG A 49 -7.408 0.110 -0.264 1.00 73.42 O ATOM 744 CB ARG A 49 -10.113 1.842 -1.055 1.00 31.21 C ATOM 745 CG ARG A 49 -11.236 1.483 -0.084 1.00 52.55 C ATOM 746 CD ARG A 49 -12.585 1.458 -0.770 1.00 21.24 C ATOM 747 NE ARG A 49 -13.695 1.473 0.194 1.00 1.23 N ATOM 748 CZ ARG A 49 -14.995 1.571 -0.124 1.00 74.13 C ATOM 749 NH1 ARG A 49 -15.386 1.468 -1.393 1.00 10.32 N ATOM 750 NH2 ARG A 49 -15.899 1.766 0.833 1.00 41.31 N ATOM 0 H ARG A 49 -7.245 1.862 -1.831 1.00 54.20 H new ATOM 0 HA ARG A 49 -8.921 2.849 0.379 1.00 35.02 H new ATOM 0 HB2 ARG A 49 -10.396 2.739 -1.606 1.00 31.21 H new ATOM 0 HB3 ARG A 49 -10.008 1.040 -1.785 1.00 31.21 H new ATOM 0 HG2 ARG A 49 -11.035 0.508 0.359 1.00 52.55 H new ATOM 0 HG3 ARG A 49 -11.256 2.206 0.732 1.00 52.55 H new ATOM 0 HD2 ARG A 49 -12.670 2.318 -1.434 1.00 21.24 H new ATOM 0 HD3 ARG A 49 -12.658 0.567 -1.393 1.00 21.24 H new ATOM 0 HE ARG A 49 -13.458 1.403 1.184 1.00 1.23 H new ATOM 0 HH11 ARG A 49 -14.696 1.314 -2.128 1.00 10.32 H new ATOM 0 HH12 ARG A 49 -16.375 1.543 -1.630 1.00 10.32 H new ATOM 0 HH21 ARG A 49 -15.603 1.841 1.806 1.00 41.31 H new ATOM 0 HH22 ARG A 49 -16.888 1.841 0.593 1.00 41.31 H new ATOM 764 N THR A 50 -8.618 0.606 1.549 1.00 14.20 N ATOM 765 CA THR A 50 -8.116 -0.512 2.336 1.00 24.32 C ATOM 766 C THR A 50 -8.180 -1.897 1.652 1.00 44.21 C ATOM 767 O THR A 50 -7.146 -2.596 1.601 1.00 25.30 O ATOM 768 CB THR A 50 -8.769 -0.584 3.766 1.00 54.24 C ATOM 769 OG1 THR A 50 -8.367 -1.788 4.458 1.00 40.23 O ATOM 770 CG2 THR A 50 -10.289 -0.541 3.692 1.00 73.33 C ATOM 0 H THR A 50 -9.301 1.185 2.038 1.00 14.20 H new ATOM 0 HA THR A 50 -7.055 -0.282 2.434 1.00 24.32 H new ATOM 0 HB THR A 50 -8.418 0.289 4.317 1.00 54.24 H new ATOM 0 HG1 THR A 50 -8.784 -1.810 5.345 1.00 40.23 H new ATOM 0 HG21 THR A 50 -10.704 -0.593 4.699 1.00 73.33 H new ATOM 0 HG22 THR A 50 -10.604 0.388 3.217 1.00 73.33 H new ATOM 0 HG23 THR A 50 -10.649 -1.388 3.107 1.00 73.33 H new ATOM 778 N TYR A 51 -9.341 -2.287 1.033 1.00 3.40 N ATOM 779 CA TYR A 51 -9.496 -3.706 0.717 1.00 71.25 C ATOM 780 C TYR A 51 -8.661 -3.949 -0.576 1.00 54.34 C ATOM 781 O TYR A 51 -8.368 -5.055 -0.951 1.00 45.34 O ATOM 782 CB TYR A 51 -10.989 -3.967 0.458 1.00 73.33 C ATOM 783 CG TYR A 51 -11.350 -5.398 0.125 1.00 71.20 C ATOM 784 CD1 TYR A 51 -11.376 -6.376 1.106 1.00 14.52 C ATOM 785 CD2 TYR A 51 -11.686 -5.761 -1.170 1.00 20.15 C ATOM 786 CE1 TYR A 51 -11.725 -7.676 0.807 1.00 73.53 C ATOM 787 CE2 TYR A 51 -12.033 -7.058 -1.478 1.00 54.04 C ATOM 788 CZ TYR A 51 -12.054 -8.014 -0.489 1.00 3.20 C ATOM 789 OH TYR A 51 -12.413 -9.320 -0.795 1.00 23.23 O ATOM 0 H TYR A 51 -10.115 -1.677 0.769 1.00 3.40 H new ATOM 0 HA TYR A 51 -9.159 -4.366 1.517 1.00 71.25 H new ATOM 0 HB2 TYR A 51 -11.552 -3.664 1.341 1.00 73.33 H new ATOM 0 HB3 TYR A 51 -11.315 -3.328 -0.362 1.00 73.33 H new ATOM 0 HD1 TYR A 51 -11.119 -6.116 2.122 1.00 14.52 H new ATOM 0 HD2 TYR A 51 -11.676 -5.015 -1.950 1.00 20.15 H new ATOM 0 HE1 TYR A 51 -11.741 -8.426 1.584 1.00 73.53 H new ATOM 0 HE2 TYR A 51 -12.288 -7.324 -2.493 1.00 54.04 H new ATOM 0 HH TYR A 51 -12.615 -9.388 -1.751 1.00 23.23 H new ATOM 798 N ASP A 52 -8.364 -2.837 -1.231 1.00 44.14 N ATOM 799 CA ASP A 52 -7.495 -2.920 -2.434 1.00 13.55 C ATOM 800 C ASP A 52 -6.134 -3.465 -2.020 1.00 0.24 C ATOM 801 O ASP A 52 -5.590 -4.382 -2.648 1.00 75.51 O ATOM 802 CB ASP A 52 -7.335 -1.582 -3.157 1.00 50.14 C ATOM 803 CG ASP A 52 -8.565 -1.142 -3.900 1.00 15.33 C ATOM 804 OD1 ASP A 52 -8.703 -1.514 -5.093 1.00 54.53 O ATOM 805 OD2 ASP A 52 -9.402 -0.406 -3.326 1.00 20.13 O ATOM 0 H ASP A 52 -8.684 -1.902 -0.981 1.00 44.14 H new ATOM 0 HA ASP A 52 -7.978 -3.590 -3.145 1.00 13.55 H new ATOM 0 HB2 ASP A 52 -7.069 -0.816 -2.429 1.00 50.14 H new ATOM 0 HB3 ASP A 52 -6.505 -1.656 -3.860 1.00 50.14 H new ATOM 810 N CYS A 53 -5.627 -2.887 -0.971 1.00 43.01 N ATOM 811 CA CYS A 53 -4.398 -3.387 -0.339 1.00 72.51 C ATOM 812 C CYS A 53 -4.620 -4.852 0.133 1.00 14.20 C ATOM 813 O CYS A 53 -3.829 -5.757 -0.153 1.00 35.02 O ATOM 814 CB CYS A 53 -4.003 -2.444 0.812 1.00 22.03 C ATOM 815 SG CYS A 53 -2.741 -3.044 1.979 1.00 22.14 S ATOM 0 H CYS A 53 -6.031 -2.067 -0.520 1.00 43.01 H new ATOM 0 HA CYS A 53 -3.572 -3.399 -1.050 1.00 72.51 H new ATOM 0 HB2 CYS A 53 -3.645 -1.511 0.377 1.00 22.03 H new ATOM 0 HB3 CYS A 53 -4.903 -2.207 1.379 1.00 22.03 H new ATOM 820 N GLN A 54 -5.714 -5.019 0.837 1.00 42.45 N ATOM 821 CA GLN A 54 -6.127 -6.324 1.378 1.00 1.31 C ATOM 822 C GLN A 54 -6.144 -7.423 0.337 1.00 64.31 C ATOM 823 O GLN A 54 -5.484 -8.401 0.507 1.00 42.32 O ATOM 824 CB GLN A 54 -7.420 -6.247 2.196 1.00 34.13 C ATOM 825 CG GLN A 54 -7.865 -7.567 2.819 1.00 64.12 C ATOM 826 CD GLN A 54 -6.854 -8.131 3.803 1.00 21.43 C ATOM 827 OE1 GLN A 54 -6.107 -7.390 4.454 1.00 71.13 O ATOM 828 NE2 GLN A 54 -6.832 -9.429 3.937 1.00 70.41 N ATOM 0 H GLN A 54 -6.357 -4.259 1.061 1.00 42.45 H new ATOM 0 HA GLN A 54 -5.348 -6.610 2.085 1.00 1.31 H new ATOM 0 HB2 GLN A 54 -7.287 -5.513 2.991 1.00 34.13 H new ATOM 0 HB3 GLN A 54 -8.219 -5.878 1.552 1.00 34.13 H new ATOM 0 HG2 GLN A 54 -8.817 -7.419 3.330 1.00 64.12 H new ATOM 0 HG3 GLN A 54 -8.038 -8.296 2.027 1.00 64.12 H new ATOM 0 HE21 GLN A 54 -7.462 -10.010 3.384 1.00 70.41 H new ATOM 0 HE22 GLN A 54 -6.185 -9.863 4.595 1.00 70.41 H new ATOM 837 N ARG A 55 -6.849 -7.193 -0.753 1.00 14.32 N ATOM 838 CA ARG A 55 -6.985 -8.147 -1.848 1.00 25.24 C ATOM 839 C ARG A 55 -5.626 -8.438 -2.465 1.00 74.33 C ATOM 840 O ARG A 55 -5.356 -9.601 -2.690 1.00 21.22 O ATOM 841 CB ARG A 55 -7.923 -7.609 -2.931 1.00 34.42 C ATOM 842 CG ARG A 55 -8.042 -8.515 -4.150 1.00 73.34 C ATOM 843 CD ARG A 55 -8.837 -7.855 -5.253 1.00 32.30 C ATOM 844 NE ARG A 55 -10.222 -7.609 -4.861 1.00 74.44 N ATOM 845 CZ ARG A 55 -10.903 -6.481 -5.106 1.00 65.23 C ATOM 846 NH1 ARG A 55 -10.273 -5.403 -5.570 1.00 40.31 N ATOM 847 NH2 ARG A 55 -12.209 -6.425 -4.852 1.00 25.14 N ATOM 0 H ARG A 55 -7.355 -6.322 -0.910 1.00 14.32 H new ATOM 0 HA ARG A 55 -7.407 -9.065 -1.439 1.00 25.24 H new ATOM 0 HB2 ARG A 55 -8.914 -7.464 -2.500 1.00 34.42 H new ATOM 0 HB3 ARG A 55 -7.568 -6.630 -3.252 1.00 34.42 H new ATOM 0 HG2 ARG A 55 -7.047 -8.766 -4.517 1.00 73.34 H new ATOM 0 HG3 ARG A 55 -8.522 -9.451 -3.864 1.00 73.34 H new ATOM 0 HD2 ARG A 55 -8.365 -6.911 -5.525 1.00 32.30 H new ATOM 0 HD3 ARG A 55 -8.819 -8.488 -6.141 1.00 32.30 H new ATOM 0 HE ARG A 55 -10.709 -8.353 -4.362 1.00 74.44 H new ATOM 0 HH11 ARG A 55 -9.268 -5.434 -5.740 1.00 40.31 H new ATOM 0 HH12 ARG A 55 -10.796 -4.547 -5.755 1.00 40.31 H new ATOM 0 HH21 ARG A 55 -12.690 -7.240 -4.471 1.00 25.14 H new ATOM 0 HH22 ARG A 55 -12.728 -5.567 -5.038 1.00 25.14 H new ATOM 861 N THR A 56 -4.762 -7.504 -2.766 1.00 52.30 N ATOM 862 CA THR A 56 -3.500 -7.865 -3.381 1.00 73.11 C ATOM 863 C THR A 56 -2.535 -8.574 -2.392 1.00 1.21 C ATOM 864 O THR A 56 -1.826 -9.504 -2.774 1.00 51.43 O ATOM 865 CB THR A 56 -2.827 -6.630 -4.073 1.00 34.01 C ATOM 866 OG1 THR A 56 -1.655 -7.012 -4.788 1.00 20.22 O ATOM 867 CG2 THR A 56 -2.458 -5.568 -3.064 1.00 61.51 C ATOM 0 H THR A 56 -4.898 -6.507 -2.602 1.00 52.30 H new ATOM 0 HA THR A 56 -3.726 -8.594 -4.159 1.00 73.11 H new ATOM 0 HB THR A 56 -3.559 -6.224 -4.771 1.00 34.01 H new ATOM 0 HG1 THR A 56 -1.257 -6.222 -5.210 1.00 20.22 H new ATOM 0 HG21 THR A 56 -1.994 -4.725 -3.576 1.00 61.51 H new ATOM 0 HG22 THR A 56 -3.356 -5.229 -2.548 1.00 61.51 H new ATOM 0 HG23 THR A 56 -1.758 -5.983 -2.339 1.00 61.51 H new ATOM 875 N CYS A 57 -2.584 -8.229 -1.122 1.00 3.12 N ATOM 876 CA CYS A 57 -1.683 -8.867 -0.165 1.00 30.25 C ATOM 877 C CYS A 57 -2.277 -10.117 0.501 1.00 0.21 C ATOM 878 O CYS A 57 -1.652 -10.783 1.327 1.00 15.41 O ATOM 879 CB CYS A 57 -1.009 -7.891 0.748 1.00 61.34 C ATOM 880 SG CYS A 57 0.016 -6.700 -0.173 1.00 75.34 S ATOM 0 H CYS A 57 -3.216 -7.532 -0.729 1.00 3.12 H new ATOM 0 HA CYS A 57 -0.857 -9.278 -0.745 1.00 30.25 H new ATOM 0 HB2 CYS A 57 -1.762 -7.353 1.325 1.00 61.34 H new ATOM 0 HB3 CYS A 57 -0.386 -8.431 1.461 1.00 61.34 H new ATOM 885 N LEU A 58 -3.484 -10.401 0.114 1.00 21.32 N ATOM 886 CA LEU A 58 -4.216 -11.583 0.387 1.00 53.53 C ATOM 887 C LEU A 58 -3.821 -12.713 -0.511 1.00 34.04 C ATOM 888 O LEU A 58 -4.014 -13.863 -0.130 1.00 54.22 O ATOM 889 CB LEU A 58 -5.618 -11.153 -0.216 1.00 31.10 C ATOM 890 CG LEU A 58 -6.739 -12.176 -0.326 1.00 0.42 C ATOM 891 CD1 LEU A 58 -7.190 -12.649 1.047 1.00 35.54 C ATOM 892 CD2 LEU A 58 -7.898 -11.590 -1.101 1.00 23.43 C ATOM 0 H LEU A 58 -4.023 -9.745 -0.452 1.00 21.32 H new ATOM 0 HA LEU A 58 -4.124 -11.894 1.428 1.00 53.53 H new ATOM 0 HB2 LEU A 58 -5.991 -10.325 0.387 1.00 31.10 H new ATOM 0 HB3 LEU A 58 -5.435 -10.762 -1.217 1.00 31.10 H new ATOM 0 HG LEU A 58 -6.360 -13.045 -0.863 1.00 0.42 H new ATOM 0 HD11 LEU A 58 -7.992 -13.379 0.935 1.00 35.54 H new ATOM 0 HD12 LEU A 58 -6.350 -13.109 1.567 1.00 35.54 H new ATOM 0 HD13 LEU A 58 -7.552 -11.798 1.624 1.00 35.54 H new ATOM 0 HD21 LEU A 58 -8.696 -12.328 -1.175 1.00 23.43 H new ATOM 0 HD22 LEU A 58 -8.270 -10.704 -0.586 1.00 23.43 H new ATOM 0 HD23 LEU A 58 -7.564 -11.314 -2.101 1.00 23.43 H new ATOM 904 N TYR A 59 -3.300 -12.424 -1.717 1.00 72.34 N ATOM 905 CA TYR A 59 -2.954 -13.494 -2.694 1.00 15.30 C ATOM 906 C TYR A 59 -1.760 -14.352 -2.231 1.00 1.35 C ATOM 907 O TYR A 59 -0.637 -14.112 -2.633 1.00 22.13 O ATOM 908 CB TYR A 59 -2.649 -12.944 -4.095 1.00 43.42 C ATOM 909 CG TYR A 59 -3.780 -12.237 -4.803 1.00 12.54 C ATOM 910 CD1 TYR A 59 -4.894 -12.927 -5.271 1.00 32.33 C ATOM 911 CD2 TYR A 59 -3.710 -10.886 -5.044 1.00 13.22 C ATOM 912 CE1 TYR A 59 -5.904 -12.264 -5.958 1.00 71.31 C ATOM 913 CE2 TYR A 59 -4.707 -10.223 -5.715 1.00 73.43 C ATOM 914 CZ TYR A 59 -5.795 -10.905 -6.172 1.00 2.33 C ATOM 915 OH TYR A 59 -6.783 -10.217 -6.855 1.00 51.23 O ATOM 0 H TYR A 59 -3.108 -11.477 -2.043 1.00 72.34 H new ATOM 0 HA TYR A 59 -3.845 -14.119 -2.747 1.00 15.30 H new ATOM 0 HB2 TYR A 59 -1.811 -12.251 -4.014 1.00 43.42 H new ATOM 0 HB3 TYR A 59 -2.319 -13.772 -4.722 1.00 43.42 H new ATOM 0 HD1 TYR A 59 -4.975 -13.990 -5.098 1.00 32.33 H new ATOM 0 HD2 TYR A 59 -2.850 -10.333 -4.697 1.00 13.22 H new ATOM 0 HE1 TYR A 59 -6.765 -12.806 -6.320 1.00 71.31 H new ATOM 0 HE2 TYR A 59 -4.629 -9.159 -5.881 1.00 73.43 H new ATOM 0 HH TYR A 59 -6.542 -9.269 -6.912 1.00 51.23 H new ATOM 925 N THR A 60 -2.009 -15.304 -1.382 1.00 63.21 N ATOM 926 CA THR A 60 -0.909 -16.024 -0.825 1.00 42.41 C ATOM 927 C THR A 60 -1.395 -17.461 -0.825 1.00 23.40 C ATOM 928 O THR A 60 -0.601 -18.400 -0.924 1.00 32.03 O ATOM 929 CB THR A 60 -0.510 -15.512 0.614 1.00 61.34 C ATOM 930 OG1 THR A 60 0.654 -16.217 1.121 1.00 74.33 O ATOM 931 CG2 THR A 60 -1.661 -15.661 1.604 1.00 30.12 C ATOM 932 OXT THR A 60 -2.649 -17.628 -0.889 1.00 0.00 O ATOM 0 H THR A 60 -2.936 -15.593 -1.068 1.00 63.21 H new ATOM 0 HA THR A 60 0.010 -15.894 -1.397 1.00 42.41 H new ATOM 0 HB THR A 60 -0.270 -14.454 0.513 1.00 61.34 H new ATOM 0 HG1 THR A 60 0.879 -15.878 2.013 1.00 74.33 H new ATOM 0 HG21 THR A 60 -1.348 -15.298 2.583 1.00 30.12 H new ATOM 0 HG22 THR A 60 -2.516 -15.080 1.258 1.00 30.12 H new ATOM 0 HG23 THR A 60 -1.942 -16.711 1.679 1.00 30.12 H new