USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 HIS : no HD1:sc= -5.7! C(o=-6.5!,f=-18!) USER MOD Set 1.2: A 38 THR OG1 : rot -88:sc= 0.316 USER MOD Set 1.3: A 40 GLN : amide:sc= -1.17 K(o=-6.5,f=-8.9!) USER MOD Single : A 1 GLY N :NH3+ 131:sc= 0.00819 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0315 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.31! C(o=-2.3!,f=-3.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= -0.0111 (180deg=-0.0984) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 60:sc= 0.643 USER MOD Single : A 41 THR OG1 : rot 59:sc= 1.26 USER MOD Single : A 42 GLN : amide:sc= -1.03 K(o=-1,f=-2.2) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.434 USER MOD Single : A 50 SER OG : rot 112:sc= 0.998 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.320 -0.603 3.164 1.00 4.59 N ATOM 2 CA GLY A 1 -11.263 0.329 3.630 1.00 3.64 C ATOM 3 C GLY A 1 -11.744 1.195 4.774 1.00 2.76 C ATOM 4 O GLY A 1 -12.891 1.643 4.774 1.00 2.77 O ATOM 0 H1 GLY A 1 -12.400 -0.548 2.129 1.00 4.59 H new ATOM 0 H2 GLY A 1 -12.073 -1.575 3.441 1.00 4.59 H new ATOM 0 H3 GLY A 1 -13.229 -0.340 3.595 1.00 4.59 H new ATOM 0 HA2 GLY A 1 -10.390 -0.241 3.947 1.00 3.64 H new ATOM 0 HA3 GLY A 1 -10.946 0.963 2.802 1.00 3.64 H new ATOM 10 N SER A 2 -10.874 1.426 5.755 1.00 2.24 N ATOM 11 CA SER A 2 -11.254 2.162 6.953 1.00 1.63 C ATOM 12 C SER A 2 -11.496 3.637 6.641 1.00 1.26 C ATOM 13 O SER A 2 -12.537 4.193 7.002 1.00 1.42 O ATOM 14 CB SER A 2 -10.161 2.013 8.014 1.00 1.56 C ATOM 15 OG SER A 2 -10.610 2.437 9.289 1.00 1.94 O ATOM 0 H SER A 2 -9.903 1.114 5.742 1.00 2.24 H new ATOM 0 HA SER A 2 -12.187 1.747 7.334 1.00 1.63 H new ATOM 0 HB2 SER A 2 -9.844 0.971 8.067 1.00 1.56 H new ATOM 0 HB3 SER A 2 -9.288 2.597 7.722 1.00 1.56 H new ATOM 0 HG SER A 2 -9.889 2.327 9.943 1.00 1.94 H new ATOM 21 N ASP A 3 -10.548 4.262 5.953 1.00 1.32 N ATOM 22 CA ASP A 3 -10.698 5.658 5.551 1.00 1.37 C ATOM 23 C ASP A 3 -11.347 5.742 4.178 1.00 1.11 C ATOM 24 O ASP A 3 -12.324 6.459 3.972 1.00 1.19 O ATOM 25 CB ASP A 3 -9.331 6.353 5.533 1.00 1.91 C ATOM 26 CG ASP A 3 -9.416 7.861 5.342 1.00 2.41 C ATOM 27 OD1 ASP A 3 -10.496 8.379 4.997 1.00 2.86 O ATOM 28 OD2 ASP A 3 -8.394 8.548 5.554 1.00 2.97 O ATOM 0 H ASP A 3 -9.672 3.829 5.662 1.00 1.32 H new ATOM 0 HA ASP A 3 -11.339 6.164 6.273 1.00 1.37 H new ATOM 0 HB2 ASP A 3 -8.813 6.142 6.469 1.00 1.91 H new ATOM 0 HB3 ASP A 3 -8.727 5.927 4.732 1.00 1.91 H new ATOM 33 N LEU A 4 -10.813 4.959 3.253 1.00 0.96 N ATOM 34 CA LEU A 4 -11.227 5.009 1.861 1.00 0.86 C ATOM 35 C LEU A 4 -11.437 3.607 1.309 1.00 0.82 C ATOM 36 O LEU A 4 -10.780 2.658 1.747 1.00 0.85 O ATOM 37 CB LEU A 4 -10.166 5.741 1.030 1.00 0.92 C ATOM 38 CG LEU A 4 -10.119 7.257 1.225 1.00 1.26 C ATOM 39 CD1 LEU A 4 -9.002 7.861 0.394 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.452 7.884 0.849 1.00 1.70 C ATOM 0 H LEU A 4 -10.083 4.273 3.446 1.00 0.96 H new ATOM 0 HA LEU A 4 -12.172 5.548 1.801 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.187 5.329 1.275 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.345 5.532 -0.025 1.00 0.92 H new ATOM 0 HG LEU A 4 -9.923 7.463 2.277 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -8.981 8.941 0.543 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -8.048 7.433 0.701 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -9.174 7.643 -0.660 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.400 8.963 0.994 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.673 7.669 -0.196 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.239 7.471 1.479 1.00 1.70 H new ATOM 52 N PRO A 5 -12.371 3.457 0.355 1.00 0.84 N ATOM 53 CA PRO A 5 -12.586 2.190 -0.355 1.00 0.88 C ATOM 54 C PRO A 5 -11.352 1.819 -1.171 1.00 0.82 C ATOM 55 O PRO A 5 -10.613 2.702 -1.612 1.00 0.76 O ATOM 56 CB PRO A 5 -13.774 2.486 -1.277 1.00 0.96 C ATOM 57 CG PRO A 5 -13.802 3.968 -1.413 1.00 1.16 C ATOM 58 CD PRO A 5 -13.292 4.510 -0.110 1.00 0.91 C ATOM 0 HA PRO A 5 -12.772 1.353 0.318 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.650 2.004 -2.247 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.705 2.112 -0.852 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -13.177 4.296 -2.244 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -14.813 4.323 -1.615 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.780 5.463 -0.243 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -14.101 4.680 0.600 1.00 0.91 H new ATOM 66 N PRO A 6 -11.104 0.515 -1.388 1.00 0.86 N ATOM 67 CA PRO A 6 -9.859 0.067 -2.009 1.00 0.80 C ATOM 68 C PRO A 6 -9.717 0.553 -3.449 1.00 0.73 C ATOM 69 O PRO A 6 -10.671 0.540 -4.228 1.00 0.80 O ATOM 70 CB PRO A 6 -9.962 -1.462 -1.969 1.00 0.91 C ATOM 71 CG PRO A 6 -11.418 -1.752 -1.835 1.00 1.16 C ATOM 72 CD PRO A 6 -12.002 -0.603 -1.061 1.00 0.99 C ATOM 0 HA PRO A 6 -8.986 0.461 -1.489 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.553 -1.908 -2.876 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.400 -1.873 -1.130 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -11.889 -1.842 -2.814 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -11.581 -2.696 -1.314 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -13.029 -0.396 -1.362 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.018 -0.806 0.010 1.00 0.99 H new ATOM 80 N PRO A 7 -8.507 0.986 -3.802 1.00 0.63 N ATOM 81 CA PRO A 7 -8.156 1.453 -5.139 1.00 0.58 C ATOM 82 C PRO A 7 -7.717 0.328 -6.066 1.00 0.60 C ATOM 83 O PRO A 7 -7.290 -0.737 -5.616 1.00 0.64 O ATOM 84 CB PRO A 7 -6.966 2.397 -4.882 1.00 0.51 C ATOM 85 CG PRO A 7 -6.738 2.383 -3.402 1.00 0.54 C ATOM 86 CD PRO A 7 -7.369 1.120 -2.901 1.00 0.60 C ATOM 0 HA PRO A 7 -9.010 1.917 -5.633 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.078 2.059 -5.416 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.185 3.405 -5.233 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.673 2.406 -3.171 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.186 3.257 -2.930 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.691 0.269 -2.967 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.678 1.201 -1.859 1.00 0.60 H new ATOM 94 N SER A 8 -7.838 0.567 -7.360 1.00 0.63 N ATOM 95 CA SER A 8 -7.141 -0.239 -8.336 1.00 0.67 C ATOM 96 C SER A 8 -5.770 0.398 -8.535 1.00 0.57 C ATOM 97 O SER A 8 -5.658 1.627 -8.519 1.00 0.50 O ATOM 98 CB SER A 8 -7.943 -0.282 -9.639 1.00 0.80 C ATOM 99 OG SER A 8 -8.522 0.982 -9.926 1.00 1.57 O ATOM 0 H SER A 8 -8.412 1.312 -7.755 1.00 0.63 H new ATOM 0 HA SER A 8 -7.024 -1.270 -8.003 1.00 0.67 H new ATOM 0 HB2 SER A 8 -7.292 -0.582 -10.460 1.00 0.80 H new ATOM 0 HB3 SER A 8 -8.727 -1.035 -9.562 1.00 0.80 H new ATOM 0 HG SER A 8 -9.027 0.928 -10.764 1.00 1.57 H new ATOM 105 N PRO A 9 -4.706 -0.400 -8.706 1.00 0.62 N ATOM 106 CA PRO A 9 -3.348 0.117 -8.560 1.00 0.57 C ATOM 107 C PRO A 9 -2.940 1.090 -9.661 1.00 0.49 C ATOM 108 O PRO A 9 -3.202 0.868 -10.845 1.00 0.61 O ATOM 109 CB PRO A 9 -2.470 -1.140 -8.629 1.00 0.79 C ATOM 110 CG PRO A 9 -3.404 -2.298 -8.493 1.00 0.96 C ATOM 111 CD PRO A 9 -4.727 -1.830 -9.028 1.00 0.81 C ATOM 0 HA PRO A 9 -3.252 0.687 -7.636 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.926 -1.185 -9.572 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -1.727 -1.142 -7.832 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.040 -3.160 -9.052 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.492 -2.608 -7.452 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -4.817 -2.004 -10.100 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.563 -2.342 -8.551 1.00 0.81 H new ATOM 119 N PRO A 10 -2.298 2.193 -9.250 1.00 0.44 N ATOM 120 CA PRO A 10 -1.613 3.130 -10.124 1.00 0.52 C ATOM 121 C PRO A 10 -0.142 2.762 -10.300 1.00 0.51 C ATOM 122 O PRO A 10 0.434 2.073 -9.458 1.00 0.50 O ATOM 123 CB PRO A 10 -1.749 4.469 -9.383 1.00 0.67 C ATOM 124 CG PRO A 10 -2.191 4.140 -7.986 1.00 0.72 C ATOM 125 CD PRO A 10 -2.210 2.639 -7.859 1.00 0.56 C ATOM 0 HA PRO A 10 -2.032 3.145 -11.130 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.800 5.005 -9.374 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -2.475 5.114 -9.878 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.511 4.578 -7.255 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -3.180 4.554 -7.789 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.311 2.264 -7.371 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -3.060 2.294 -7.270 1.00 0.56 H new ATOM 133 N ALA A 11 0.466 3.214 -11.388 1.00 0.69 N ATOM 134 CA ALA A 11 1.911 3.101 -11.548 1.00 0.81 C ATOM 135 C ALA A 11 2.619 3.912 -10.462 1.00 0.71 C ATOM 136 O ALA A 11 3.704 3.556 -10.006 1.00 0.74 O ATOM 137 CB ALA A 11 2.339 3.568 -12.929 1.00 1.07 C ATOM 0 H ALA A 11 -0.014 3.660 -12.169 1.00 0.69 H new ATOM 0 HA ALA A 11 2.193 2.053 -11.446 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.421 3.475 -13.026 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.853 2.955 -13.687 1.00 1.07 H new ATOM 0 HB3 ALA A 11 2.051 4.610 -13.066 1.00 1.07 H new ATOM 143 N ALA A 12 1.973 5.005 -10.055 1.00 0.69 N ATOM 144 CA ALA A 12 2.472 5.886 -8.993 1.00 0.69 C ATOM 145 C ALA A 12 2.702 5.142 -7.677 1.00 0.49 C ATOM 146 O ALA A 12 3.445 5.604 -6.816 1.00 0.53 O ATOM 147 CB ALA A 12 1.513 7.047 -8.786 1.00 0.87 C ATOM 0 H ALA A 12 1.084 5.308 -10.453 1.00 0.69 H new ATOM 0 HA ALA A 12 3.441 6.268 -9.315 1.00 0.69 H new ATOM 0 HB1 ALA A 12 1.892 7.695 -7.996 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.425 7.616 -9.712 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.533 6.663 -8.502 1.00 0.87 H new ATOM 153 N ALA A 13 2.063 3.989 -7.546 1.00 0.39 N ATOM 154 CA ALA A 13 2.108 3.175 -6.326 1.00 0.49 C ATOM 155 C ALA A 13 3.535 2.803 -5.924 1.00 0.62 C ATOM 156 O ALA A 13 3.812 2.560 -4.756 1.00 0.82 O ATOM 157 CB ALA A 13 1.273 1.918 -6.498 1.00 0.58 C ATOM 0 H ALA A 13 1.492 3.583 -8.287 1.00 0.39 H new ATOM 0 HA ALA A 13 1.692 3.783 -5.523 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.316 1.325 -5.585 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.239 2.194 -6.703 1.00 0.58 H new ATOM 0 HB3 ALA A 13 1.664 1.332 -7.330 1.00 0.58 H new ATOM 163 N THR A 14 4.421 2.743 -6.906 1.00 0.64 N ATOM 164 CA THR A 14 5.788 2.286 -6.697 1.00 0.88 C ATOM 165 C THR A 14 6.612 3.299 -5.896 1.00 0.81 C ATOM 166 O THR A 14 7.658 2.948 -5.347 1.00 1.02 O ATOM 167 CB THR A 14 6.498 1.999 -8.042 1.00 1.09 C ATOM 168 OG1 THR A 14 7.822 1.494 -7.810 1.00 1.44 O ATOM 169 CG2 THR A 14 6.581 3.252 -8.902 1.00 1.05 C ATOM 0 H THR A 14 4.214 3.009 -7.869 1.00 0.64 H new ATOM 0 HA THR A 14 5.720 1.361 -6.124 1.00 0.88 H new ATOM 0 HB THR A 14 5.908 1.251 -8.572 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.259 1.315 -8.669 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.085 3.017 -9.840 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.575 3.616 -9.112 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.142 4.021 -8.371 1.00 1.05 H new ATOM 177 N ILE A 15 6.181 4.562 -5.896 1.00 0.60 N ATOM 178 CA ILE A 15 6.900 5.634 -5.220 1.00 0.63 C ATOM 179 C ILE A 15 6.985 5.399 -3.695 1.00 0.74 C ATOM 180 O ILE A 15 6.597 4.351 -3.184 1.00 1.22 O ATOM 181 CB ILE A 15 6.222 6.999 -5.520 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.232 8.148 -5.419 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.034 7.242 -4.598 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.390 8.006 -6.376 1.00 0.79 C ATOM 0 H ILE A 15 5.327 4.866 -6.364 1.00 0.60 H new ATOM 0 HA ILE A 15 7.920 5.645 -5.604 1.00 0.63 H new ATOM 0 HB ILE A 15 5.849 6.963 -6.543 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.721 9.091 -5.614 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.615 8.198 -4.400 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.582 8.205 -4.834 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.297 6.451 -4.738 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.372 7.244 -3.562 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.068 8.851 -6.254 1.00 0.79 H new ATOM 0 HD12 ILE A 15 8.924 7.079 -6.166 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.016 7.986 -7.400 1.00 0.79 H new ATOM 196 N VAL A 16 7.473 6.401 -2.983 1.00 0.91 N ATOM 197 CA VAL A 16 7.724 6.294 -1.549 1.00 1.01 C ATOM 198 C VAL A 16 6.482 6.694 -0.766 1.00 0.88 C ATOM 199 O VAL A 16 5.776 7.628 -1.146 1.00 0.96 O ATOM 200 CB VAL A 16 8.924 7.174 -1.128 1.00 1.34 C ATOM 201 CG1 VAL A 16 9.222 7.018 0.353 1.00 1.47 C ATOM 202 CG2 VAL A 16 10.154 6.836 -1.959 1.00 1.56 C ATOM 0 H VAL A 16 7.707 7.312 -3.379 1.00 0.91 H new ATOM 0 HA VAL A 16 7.967 5.255 -1.325 1.00 1.01 H new ATOM 0 HB VAL A 16 8.658 8.215 -1.311 1.00 1.34 H new ATOM 0 HG11 VAL A 16 10.070 7.648 0.622 1.00 1.47 H new ATOM 0 HG12 VAL A 16 8.349 7.318 0.933 1.00 1.47 H new ATOM 0 HG13 VAL A 16 9.461 5.977 0.568 1.00 1.47 H new ATOM 0 HG21 VAL A 16 10.988 7.466 -1.648 1.00 1.56 H new ATOM 0 HG22 VAL A 16 10.416 5.788 -1.812 1.00 1.56 H new ATOM 0 HG23 VAL A 16 9.940 7.012 -3.013 1.00 1.56 H new ATOM 212 N LEU A 17 6.226 6.001 0.333 1.00 0.81 N ATOM 213 CA LEU A 17 4.971 6.152 1.032 1.00 0.72 C ATOM 214 C LEU A 17 5.149 6.543 2.501 1.00 0.69 C ATOM 215 O LEU A 17 5.860 5.882 3.254 1.00 0.77 O ATOM 216 CB LEU A 17 4.228 4.825 0.927 1.00 0.81 C ATOM 217 CG LEU A 17 3.584 4.555 -0.425 1.00 1.50 C ATOM 218 CD1 LEU A 17 3.169 3.098 -0.547 1.00 1.79 C ATOM 219 CD2 LEU A 17 2.391 5.461 -0.588 1.00 2.36 C ATOM 0 H LEU A 17 6.871 5.333 0.754 1.00 0.81 H new ATOM 0 HA LEU A 17 4.409 6.965 0.572 1.00 0.72 H new ATOM 0 HB2 LEU A 17 4.925 4.017 1.149 1.00 0.81 H new ATOM 0 HB3 LEU A 17 3.454 4.797 1.694 1.00 0.81 H new ATOM 0 HG LEU A 17 4.308 4.758 -1.215 1.00 1.50 H new ATOM 0 HD11 LEU A 17 2.711 2.930 -1.522 1.00 1.79 H new ATOM 0 HD12 LEU A 17 4.047 2.460 -0.444 1.00 1.79 H new ATOM 0 HD13 LEU A 17 2.451 2.857 0.237 1.00 1.79 H new ATOM 0 HD21 LEU A 17 1.922 5.275 -1.554 1.00 2.36 H new ATOM 0 HD22 LEU A 17 1.673 5.263 0.208 1.00 2.36 H new ATOM 0 HD23 LEU A 17 2.714 6.501 -0.535 1.00 2.36 H new ATOM 231 N PRO A 18 4.482 7.638 2.911 1.00 0.71 N ATOM 232 CA PRO A 18 4.394 8.077 4.314 1.00 0.72 C ATOM 233 C PRO A 18 3.333 7.298 5.114 1.00 0.58 C ATOM 234 O PRO A 18 2.480 6.624 4.532 1.00 0.60 O ATOM 235 CB PRO A 18 3.993 9.563 4.196 1.00 0.92 C ATOM 236 CG PRO A 18 4.052 9.891 2.741 1.00 1.14 C ATOM 237 CD PRO A 18 3.838 8.599 2.018 1.00 0.91 C ATOM 0 HA PRO A 18 5.328 7.910 4.850 1.00 0.72 H new ATOM 0 HB2 PRO A 18 2.992 9.730 4.593 1.00 0.92 H new ATOM 0 HB3 PRO A 18 4.672 10.197 4.767 1.00 0.92 H new ATOM 0 HG2 PRO A 18 3.286 10.619 2.474 1.00 1.14 H new ATOM 0 HG3 PRO A 18 5.015 10.330 2.479 1.00 1.14 H new ATOM 0 HD2 PRO A 18 2.779 8.380 1.879 1.00 0.91 H new ATOM 0 HD3 PRO A 18 4.295 8.605 1.028 1.00 0.91 H new ATOM 245 N PRO A 19 3.370 7.428 6.465 1.00 0.57 N ATOM 246 CA PRO A 19 2.563 6.629 7.433 1.00 0.60 C ATOM 247 C PRO A 19 1.044 6.671 7.256 1.00 0.57 C ATOM 248 O PRO A 19 0.319 5.904 7.887 1.00 0.62 O ATOM 249 CB PRO A 19 2.897 7.301 8.747 1.00 0.75 C ATOM 250 CG PRO A 19 4.266 7.796 8.567 1.00 0.80 C ATOM 251 CD PRO A 19 4.259 8.360 7.189 1.00 0.67 C ATOM 0 HA PRO A 19 2.806 5.572 7.324 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.206 8.115 8.964 1.00 0.75 H new ATOM 0 HB3 PRO A 19 2.834 6.600 9.579 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.519 8.554 9.309 1.00 0.80 H new ATOM 0 HG3 PRO A 19 4.998 6.995 8.668 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.878 9.381 7.171 1.00 0.67 H new ATOM 0 HD3 PRO A 19 5.259 8.385 6.756 1.00 0.67 H new ATOM 259 N ASN A 20 0.592 7.565 6.409 1.00 0.58 N ATOM 260 CA ASN A 20 -0.843 7.823 6.178 1.00 0.67 C ATOM 261 C ASN A 20 -1.655 6.593 5.758 1.00 0.59 C ATOM 262 O ASN A 20 -2.879 6.652 5.731 1.00 0.71 O ATOM 263 CB ASN A 20 -1.023 8.882 5.096 1.00 0.82 C ATOM 264 CG ASN A 20 -0.410 10.199 5.435 1.00 0.98 C ATOM 265 OD1 ASN A 20 0.790 10.409 5.260 1.00 1.23 O ATOM 266 ND2 ASN A 20 -1.237 11.097 5.886 1.00 1.35 N ATOM 0 H ASN A 20 1.205 8.152 5.844 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.222 8.154 7.145 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -0.586 8.517 4.167 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.088 9.024 4.913 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -0.900 12.032 6.114 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -2.223 10.866 6.011 1.00 1.35 H new ATOM 273 N TRP A 21 -1.004 5.494 5.417 1.00 0.46 N ATOM 274 CA TRP A 21 -1.689 4.385 4.778 1.00 0.45 C ATOM 275 C TRP A 21 -2.528 3.611 5.778 1.00 0.41 C ATOM 276 O TRP A 21 -2.402 3.771 6.994 1.00 0.49 O ATOM 277 CB TRP A 21 -0.667 3.423 4.148 1.00 0.58 C ATOM 278 CG TRP A 21 0.044 2.561 5.163 1.00 0.82 C ATOM 279 CD1 TRP A 21 -0.410 1.390 5.708 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.332 2.795 5.744 1.00 1.34 C ATOM 281 NE1 TRP A 21 0.502 0.901 6.606 1.00 1.93 N ATOM 282 CE2 TRP A 21 1.581 1.740 6.641 1.00 1.61 C ATOM 283 CE3 TRP A 21 2.297 3.793 5.598 1.00 2.36 C ATOM 284 CZ2 TRP A 21 2.752 1.658 7.387 1.00 2.22 C ATOM 285 CZ3 TRP A 21 3.459 3.708 6.339 1.00 3.15 C ATOM 286 CH2 TRP A 21 3.678 2.648 7.224 1.00 2.92 C ATOM 0 H TRP A 21 -0.007 5.347 5.571 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.340 4.800 4.008 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.177 2.781 3.430 1.00 0.58 H new ATOM 0 HB3 TRP A 21 0.071 4.001 3.591 1.00 0.58 H new ATOM 0 HD1 TRP A 21 -1.351 0.920 5.465 1.00 1.72 H new ATOM 0 HE1 TRP A 21 0.394 0.050 7.158 1.00 1.93 H new ATOM 0 HE3 TRP A 21 2.138 4.617 4.918 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 2.923 0.840 8.071 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 4.213 4.474 6.233 1.00 3.15 H new ATOM 0 HH2 TRP A 21 4.597 2.612 7.790 1.00 2.92 H new ATOM 297 N LYS A 22 -3.388 2.779 5.234 1.00 0.41 N ATOM 298 CA LYS A 22 -4.148 1.827 6.010 1.00 0.43 C ATOM 299 C LYS A 22 -3.992 0.452 5.397 1.00 0.46 C ATOM 300 O LYS A 22 -3.490 0.307 4.278 1.00 0.50 O ATOM 301 CB LYS A 22 -5.628 2.177 6.050 1.00 0.50 C ATOM 302 CG LYS A 22 -5.932 3.478 6.742 1.00 0.82 C ATOM 303 CD LYS A 22 -5.421 3.439 8.165 1.00 0.86 C ATOM 304 CE LYS A 22 -6.144 4.424 9.026 1.00 1.54 C ATOM 305 NZ LYS A 22 -5.605 4.443 10.411 1.00 2.06 N ATOM 0 H LYS A 22 -3.580 2.745 4.233 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.765 1.848 7.030 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -6.007 2.223 5.029 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -6.167 1.375 6.554 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -5.467 4.303 6.203 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -7.007 3.659 6.738 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -5.546 2.436 8.572 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -4.353 3.657 8.177 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -6.061 5.419 8.589 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -7.205 4.175 9.052 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -6.131 5.138 10.979 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -5.708 3.500 10.836 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -4.599 4.705 10.388 1.00 2.06 H new ATOM 319 N THR A 23 -4.444 -0.541 6.123 1.00 0.52 N ATOM 320 CA THR A 23 -4.377 -1.913 5.675 1.00 0.59 C ATOM 321 C THR A 23 -5.767 -2.510 5.616 1.00 0.61 C ATOM 322 O THR A 23 -6.642 -2.131 6.400 1.00 0.75 O ATOM 323 CB THR A 23 -3.498 -2.761 6.613 1.00 0.73 C ATOM 324 OG1 THR A 23 -4.036 -2.747 7.943 1.00 0.84 O ATOM 325 CG2 THR A 23 -2.091 -2.210 6.639 1.00 0.79 C ATOM 0 H THR A 23 -4.869 -0.422 7.042 1.00 0.52 H new ATOM 0 HA THR A 23 -3.932 -1.918 4.680 1.00 0.59 H new ATOM 0 HB THR A 23 -3.482 -3.786 6.242 1.00 0.73 H new ATOM 0 HG1 THR A 23 -3.470 -3.291 8.530 1.00 0.84 H new ATOM 0 HG21 THR A 23 -1.476 -2.815 7.305 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.671 -2.236 5.633 1.00 0.79 H new ATOM 0 HG23 THR A 23 -2.110 -1.181 6.998 1.00 0.79 H new ATOM 333 N ALA A 24 -5.979 -3.407 4.675 1.00 0.56 N ATOM 334 CA ALA A 24 -7.222 -4.140 4.598 1.00 0.58 C ATOM 335 C ALA A 24 -7.055 -5.391 3.767 1.00 0.50 C ATOM 336 O ALA A 24 -6.077 -5.542 3.032 1.00 0.49 O ATOM 337 CB ALA A 24 -8.326 -3.296 4.006 1.00 0.67 C ATOM 0 H ALA A 24 -5.302 -3.645 3.950 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.497 -4.413 5.617 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.246 -3.879 3.963 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.483 -2.415 4.628 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.046 -2.985 3.000 1.00 0.67 H new ATOM 343 N ARG A 25 -8.016 -6.274 3.895 1.00 0.51 N ATOM 344 CA ARG A 25 -8.035 -7.511 3.159 1.00 0.49 C ATOM 345 C ARG A 25 -9.399 -7.705 2.513 1.00 0.62 C ATOM 346 O ARG A 25 -10.401 -7.177 3.000 1.00 0.79 O ATOM 347 CB ARG A 25 -7.740 -8.684 4.088 1.00 0.56 C ATOM 348 CG ARG A 25 -6.330 -8.721 4.642 1.00 1.21 C ATOM 349 CD ARG A 25 -6.092 -9.989 5.447 1.00 1.29 C ATOM 350 NE ARG A 25 -4.707 -10.108 5.898 1.00 1.90 N ATOM 351 CZ ARG A 25 -3.863 -11.041 5.459 1.00 2.36 C ATOM 352 NH1 ARG A 25 -4.253 -11.912 4.536 1.00 2.40 N ATOM 353 NH2 ARG A 25 -2.626 -11.098 5.940 1.00 3.31 N ATOM 0 H ARG A 25 -8.813 -6.151 4.519 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.268 -7.470 2.385 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -8.442 -8.654 4.922 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.927 -9.612 3.548 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -5.613 -8.666 3.823 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -6.161 -7.849 5.273 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -6.755 -9.997 6.312 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -6.350 -10.856 4.839 1.00 1.29 H new ATOM 0 HE ARG A 25 -4.367 -9.439 6.588 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -5.201 -11.868 4.161 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -3.605 -12.625 4.202 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -2.322 -10.427 6.646 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -1.980 -11.812 5.604 1.00 3.31 H new ATOM 367 N ASP A 26 -9.436 -8.460 1.425 1.00 0.64 N ATOM 368 CA ASP A 26 -10.697 -8.803 0.782 1.00 0.81 C ATOM 369 C ASP A 26 -11.235 -10.084 1.362 1.00 0.82 C ATOM 370 O ASP A 26 -10.498 -10.828 2.014 1.00 0.76 O ATOM 371 CB ASP A 26 -10.562 -8.970 -0.741 1.00 0.94 C ATOM 372 CG ASP A 26 -10.346 -7.668 -1.483 1.00 1.37 C ATOM 373 OD1 ASP A 26 -11.190 -6.757 -1.353 1.00 1.94 O ATOM 374 OD2 ASP A 26 -9.302 -7.528 -2.158 1.00 1.65 O ATOM 0 H ASP A 26 -8.609 -8.846 0.969 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.380 -7.974 0.969 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.728 -9.639 -0.951 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.461 -9.451 -1.125 1.00 0.94 H new ATOM 379 N PRO A 27 -12.518 -10.364 1.137 1.00 0.99 N ATOM 380 CA PRO A 27 -13.161 -11.584 1.593 1.00 1.11 C ATOM 381 C PRO A 27 -12.339 -12.837 1.282 1.00 1.08 C ATOM 382 O PRO A 27 -12.246 -13.753 2.098 1.00 1.23 O ATOM 383 CB PRO A 27 -14.483 -11.602 0.808 1.00 1.27 C ATOM 384 CG PRO A 27 -14.338 -10.534 -0.213 1.00 1.30 C ATOM 385 CD PRO A 27 -13.476 -9.512 0.438 1.00 1.17 C ATOM 0 HA PRO A 27 -13.287 -11.594 2.676 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.652 -12.573 0.342 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.333 -11.410 1.462 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.880 -10.916 -1.125 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.306 -10.118 -0.492 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.993 -8.857 -0.287 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -14.036 -8.874 1.121 1.00 1.17 H new ATOM 393 N GLU A 28 -11.711 -12.842 0.108 1.00 1.03 N ATOM 394 CA GLU A 28 -10.977 -14.002 -0.374 1.00 1.17 C ATOM 395 C GLU A 28 -9.523 -13.972 0.091 1.00 1.11 C ATOM 396 O GLU A 28 -8.605 -14.245 -0.683 1.00 1.20 O ATOM 397 CB GLU A 28 -11.028 -14.005 -1.896 1.00 1.33 C ATOM 398 CG GLU A 28 -12.412 -13.723 -2.440 1.00 1.49 C ATOM 399 CD GLU A 28 -12.453 -13.751 -3.948 1.00 2.05 C ATOM 400 OE1 GLU A 28 -12.507 -14.859 -4.524 1.00 2.22 O ATOM 401 OE2 GLU A 28 -12.434 -12.665 -4.565 1.00 2.81 O ATOM 0 H GLU A 28 -11.698 -12.046 -0.530 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.436 -14.905 0.029 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.333 -13.257 -2.279 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.689 -14.973 -2.264 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -13.112 -14.460 -2.046 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.746 -12.747 -2.088 1.00 1.49 H new ATOM 408 N GLY A 29 -9.338 -13.640 1.363 1.00 1.05 N ATOM 409 CA GLY A 29 -8.031 -13.716 2.003 1.00 1.11 C ATOM 410 C GLY A 29 -6.960 -12.860 1.348 1.00 0.98 C ATOM 411 O GLY A 29 -5.776 -13.015 1.645 1.00 1.12 O ATOM 0 H GLY A 29 -10.084 -13.313 1.976 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -8.133 -13.414 3.046 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -7.700 -14.754 2.002 1.00 1.11 H new ATOM 415 N LYS A 30 -7.363 -11.950 0.470 1.00 0.81 N ATOM 416 CA LYS A 30 -6.409 -11.085 -0.211 1.00 0.80 C ATOM 417 C LYS A 30 -5.966 -9.976 0.726 1.00 0.59 C ATOM 418 O LYS A 30 -6.796 -9.371 1.388 1.00 0.51 O ATOM 419 CB LYS A 30 -7.045 -10.459 -1.457 1.00 0.98 C ATOM 420 CG LYS A 30 -7.646 -11.462 -2.427 1.00 1.63 C ATOM 421 CD LYS A 30 -8.336 -10.761 -3.587 1.00 2.29 C ATOM 422 CE LYS A 30 -8.989 -11.750 -4.543 1.00 3.20 C ATOM 423 NZ LYS A 30 -7.995 -12.661 -5.170 1.00 3.71 N ATOM 0 H LYS A 30 -8.338 -11.793 0.214 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.551 -11.686 -0.511 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -7.824 -9.765 -1.142 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -6.289 -9.874 -1.981 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -6.863 -12.117 -2.809 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -8.363 -12.094 -1.903 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -9.092 -10.078 -3.200 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -7.609 -10.157 -4.130 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -9.731 -12.339 -4.004 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -9.521 -11.204 -5.322 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -8.451 -13.200 -5.933 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -7.210 -12.102 -5.562 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -7.627 -13.319 -4.454 1.00 3.71 H new ATOM 437 N ILE A 31 -4.678 -9.700 0.767 1.00 0.64 N ATOM 438 CA ILE A 31 -4.155 -8.621 1.595 1.00 0.56 C ATOM 439 C ILE A 31 -3.560 -7.532 0.706 1.00 0.56 C ATOM 440 O ILE A 31 -2.899 -7.828 -0.285 1.00 0.69 O ATOM 441 CB ILE A 31 -3.079 -9.112 2.595 1.00 0.69 C ATOM 442 CG1 ILE A 31 -2.458 -7.946 3.368 1.00 0.72 C ATOM 443 CG2 ILE A 31 -1.985 -9.869 1.883 1.00 0.85 C ATOM 444 CD1 ILE A 31 -3.442 -7.083 4.113 1.00 0.85 C ATOM 0 H ILE A 31 -3.969 -10.207 0.237 1.00 0.64 H new ATOM 0 HA ILE A 31 -4.989 -8.226 2.175 1.00 0.56 H new ATOM 0 HB ILE A 31 -3.580 -9.776 3.299 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -1.735 -8.345 4.080 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -1.904 -7.320 2.669 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.242 -10.203 2.608 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.412 -10.734 1.376 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.509 -9.217 1.150 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -2.908 -6.285 4.629 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -4.151 -6.649 3.408 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -3.980 -7.690 4.841 1.00 0.85 H new ATOM 456 N TYR A 32 -3.811 -6.281 1.050 1.00 0.47 N ATOM 457 CA TYR A 32 -3.326 -5.172 0.242 1.00 0.49 C ATOM 458 C TYR A 32 -3.095 -3.929 1.090 1.00 0.42 C ATOM 459 O TYR A 32 -3.364 -3.919 2.294 1.00 0.42 O ATOM 460 CB TYR A 32 -4.308 -4.861 -0.896 1.00 0.59 C ATOM 461 CG TYR A 32 -5.743 -4.707 -0.447 1.00 0.99 C ATOM 462 CD1 TYR A 32 -6.222 -3.492 0.026 1.00 2.11 C ATOM 463 CD2 TYR A 32 -6.619 -5.783 -0.492 1.00 0.90 C ATOM 464 CE1 TYR A 32 -7.530 -3.357 0.445 1.00 3.06 C ATOM 465 CE2 TYR A 32 -7.928 -5.654 -0.080 1.00 1.77 C ATOM 466 CZ TYR A 32 -8.379 -4.444 0.390 1.00 2.85 C ATOM 467 OH TYR A 32 -9.683 -4.321 0.808 1.00 3.83 O ATOM 0 H TYR A 32 -4.343 -6.007 1.876 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.371 -5.471 -0.189 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -3.993 -3.943 -1.393 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -4.254 -5.659 -1.637 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -5.560 -2.639 0.067 1.00 2.11 H new ATOM 0 HD2 TYR A 32 -6.269 -6.738 -0.856 1.00 0.90 H new ATOM 0 HE1 TYR A 32 -7.887 -2.407 0.814 1.00 3.06 H new ATOM 0 HE2 TYR A 32 -8.597 -6.501 -0.126 1.00 1.77 H new ATOM 0 HH TYR A 32 -10.143 -5.180 0.701 1.00 3.83 H new ATOM 477 N TYR A 33 -2.614 -2.878 0.436 1.00 0.47 N ATOM 478 CA TYR A 33 -2.262 -1.635 1.092 1.00 0.46 C ATOM 479 C TYR A 33 -2.796 -0.454 0.301 1.00 0.41 C ATOM 480 O TYR A 33 -2.762 -0.480 -0.921 1.00 0.49 O ATOM 481 CB TYR A 33 -0.750 -1.538 1.175 1.00 0.63 C ATOM 482 CG TYR A 33 -0.118 -2.608 2.041 1.00 0.60 C ATOM 483 CD1 TYR A 33 -0.342 -2.638 3.410 1.00 0.80 C ATOM 484 CD2 TYR A 33 0.713 -3.580 1.491 1.00 0.77 C ATOM 485 CE1 TYR A 33 0.236 -3.605 4.208 1.00 0.94 C ATOM 486 CE2 TYR A 33 1.296 -4.551 2.284 1.00 0.89 C ATOM 487 CZ TYR A 33 1.031 -4.591 3.619 1.00 0.90 C ATOM 488 OH TYR A 33 1.631 -5.521 4.441 1.00 1.13 O ATOM 0 H TYR A 33 -2.458 -2.870 -0.572 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.699 -1.617 2.091 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.335 -1.605 0.169 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.479 -0.558 1.568 1.00 0.63 H new ATOM 0 HD1 TYR A 33 -0.980 -1.891 3.859 1.00 0.80 H new ATOM 0 HD2 TYR A 33 0.905 -3.576 0.428 1.00 0.77 H new ATOM 0 HE1 TYR A 33 0.075 -3.599 5.276 1.00 0.94 H new ATOM 0 HE2 TYR A 33 1.962 -5.278 1.844 1.00 0.89 H new ATOM 0 HH TYR A 33 2.154 -6.148 3.899 1.00 1.13 H new ATOM 498 N TYR A 34 -3.285 0.575 0.984 1.00 0.37 N ATOM 499 CA TYR A 34 -3.810 1.757 0.297 1.00 0.38 C ATOM 500 C TYR A 34 -3.428 3.055 0.998 1.00 0.35 C ATOM 501 O TYR A 34 -3.419 3.136 2.227 1.00 0.43 O ATOM 502 CB TYR A 34 -5.332 1.660 0.099 1.00 0.56 C ATOM 503 CG TYR A 34 -6.131 1.419 1.360 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.312 0.135 1.857 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.722 2.477 2.040 1.00 1.58 C ATOM 506 CE1 TYR A 34 -7.059 -0.089 2.995 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.469 2.260 3.182 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.632 0.976 3.654 1.00 2.19 C ATOM 509 OH TYR A 34 -8.371 0.754 4.793 1.00 2.97 O ATOM 0 H TYR A 34 -3.330 0.619 2.002 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.342 1.780 -0.687 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.682 2.583 -0.363 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.540 0.853 -0.604 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.861 -0.702 1.344 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.596 3.484 1.670 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -7.194 -1.094 3.367 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.922 3.092 3.701 1.00 2.24 H new ATOM 0 HH TYR A 34 -7.807 0.327 5.471 1.00 2.97 H new ATOM 519 N HIS A 35 -3.090 4.066 0.199 1.00 0.35 N ATOM 520 CA HIS A 35 -2.703 5.363 0.724 1.00 0.39 C ATOM 521 C HIS A 35 -3.827 6.356 0.527 1.00 0.39 C ATOM 522 O HIS A 35 -4.301 6.564 -0.584 1.00 0.45 O ATOM 523 CB HIS A 35 -1.438 5.880 0.043 1.00 0.47 C ATOM 524 CG HIS A 35 -0.553 6.638 0.971 1.00 1.20 C ATOM 525 ND1 HIS A 35 -0.124 7.920 0.723 1.00 2.03 N ATOM 526 CD2 HIS A 35 -0.009 6.281 2.155 1.00 1.94 C ATOM 527 CE1 HIS A 35 0.640 8.321 1.717 1.00 2.59 C ATOM 528 NE2 HIS A 35 0.728 7.345 2.602 1.00 2.50 N ATOM 0 H HIS A 35 -3.078 4.005 -0.819 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.497 5.248 1.788 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -0.885 5.038 -0.373 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.717 6.522 -0.792 1.00 0.47 H new ATOM 0 HD2 HIS A 35 -0.133 5.332 2.656 1.00 1.94 H new ATOM 0 HE1 HIS A 35 1.116 9.287 1.796 1.00 2.59 H new ATOM 0 HE2 HIS A 35 1.257 7.378 3.474 1.00 2.50 H new ATOM 537 N VAL A 36 -4.215 6.982 1.613 1.00 0.40 N ATOM 538 CA VAL A 36 -5.418 7.779 1.663 1.00 0.47 C ATOM 539 C VAL A 36 -5.267 9.165 1.020 1.00 0.54 C ATOM 540 O VAL A 36 -6.193 9.643 0.368 1.00 0.62 O ATOM 541 CB VAL A 36 -5.836 7.909 3.131 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.338 6.568 3.651 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.643 8.363 3.952 1.00 0.54 C ATOM 0 H VAL A 36 -3.701 6.952 2.493 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.184 7.272 1.076 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.639 8.642 3.215 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.633 6.670 4.695 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.197 6.247 3.061 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.544 5.826 3.569 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.936 8.457 4.998 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.841 7.630 3.864 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -4.295 9.328 3.585 1.00 0.54 H new ATOM 553 N ILE A 37 -4.121 9.820 1.195 1.00 0.57 N ATOM 554 CA ILE A 37 -3.887 11.090 0.518 1.00 0.67 C ATOM 555 C ILE A 37 -3.692 10.896 -0.975 1.00 0.61 C ATOM 556 O ILE A 37 -4.409 11.463 -1.793 1.00 0.68 O ATOM 557 CB ILE A 37 -2.678 11.865 1.091 1.00 0.80 C ATOM 558 CG1 ILE A 37 -3.092 12.565 2.369 1.00 0.96 C ATOM 559 CG2 ILE A 37 -2.141 12.887 0.091 1.00 0.87 C ATOM 560 CD1 ILE A 37 -3.078 11.685 3.587 1.00 0.94 C ATOM 0 H ILE A 37 -3.355 9.499 1.788 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.783 11.685 0.696 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.881 11.151 1.297 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -2.426 13.411 2.538 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -4.095 12.970 2.239 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -1.292 13.412 0.528 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.822 12.375 -0.817 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.925 13.604 -0.153 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -3.387 12.264 4.458 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -3.766 10.852 3.442 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -2.071 11.300 3.746 1.00 0.94 H new ATOM 572 N THR A 38 -2.727 10.063 -1.309 1.00 0.54 N ATOM 573 CA THR A 38 -2.269 9.937 -2.680 1.00 0.53 C ATOM 574 C THR A 38 -3.199 9.089 -3.546 1.00 0.47 C ATOM 575 O THR A 38 -3.103 9.117 -4.773 1.00 0.51 O ATOM 576 CB THR A 38 -0.843 9.375 -2.728 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.739 8.216 -1.889 1.00 0.53 O ATOM 578 CG2 THR A 38 0.152 10.423 -2.265 1.00 0.68 C ATOM 0 H THR A 38 -2.241 9.459 -0.646 1.00 0.54 H new ATOM 0 HA THR A 38 -2.276 10.944 -3.098 1.00 0.53 H new ATOM 0 HB THR A 38 -0.618 9.097 -3.757 1.00 0.56 H new ATOM 0 HG1 THR A 38 -0.506 8.492 -0.978 1.00 0.53 H new ATOM 0 HG21 THR A 38 1.160 10.010 -2.304 1.00 0.68 H new ATOM 0 HG22 THR A 38 0.091 11.295 -2.916 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.080 10.718 -1.241 1.00 0.68 H new ATOM 586 N ARG A 39 -4.074 8.321 -2.890 1.00 0.42 N ATOM 587 CA ARG A 39 -5.016 7.437 -3.568 1.00 0.41 C ATOM 588 C ARG A 39 -4.272 6.318 -4.287 1.00 0.35 C ATOM 589 O ARG A 39 -4.553 5.994 -5.437 1.00 0.40 O ATOM 590 CB ARG A 39 -5.891 8.217 -4.542 1.00 0.53 C ATOM 591 CG ARG A 39 -7.193 7.526 -4.860 1.00 0.83 C ATOM 592 CD ARG A 39 -8.057 7.517 -3.629 1.00 1.37 C ATOM 593 NE ARG A 39 -9.132 6.526 -3.703 1.00 2.08 N ATOM 594 CZ ARG A 39 -10.388 6.766 -3.324 1.00 2.85 C ATOM 595 NH1 ARG A 39 -10.734 7.968 -2.882 1.00 3.22 N ATOM 596 NH2 ARG A 39 -11.301 5.808 -3.406 1.00 3.62 N ATOM 0 H ARG A 39 -4.146 8.297 -1.873 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.667 6.991 -2.816 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -6.103 9.200 -4.122 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -5.338 8.378 -5.467 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -7.703 8.041 -5.674 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.006 6.506 -5.196 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -7.437 7.311 -2.756 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -8.490 8.507 -3.486 1.00 1.37 H new ATOM 0 HE ARG A 39 -8.908 5.599 -4.065 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -10.038 8.712 -2.831 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -11.696 8.148 -2.593 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -11.043 4.887 -3.759 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -12.261 5.993 -3.116 1.00 3.62 H new ATOM 610 N GLN A 40 -3.325 5.713 -3.585 1.00 0.30 N ATOM 611 CA GLN A 40 -2.503 4.673 -4.154 1.00 0.31 C ATOM 612 C GLN A 40 -2.737 3.375 -3.414 1.00 0.29 C ATOM 613 O GLN A 40 -3.335 3.367 -2.342 1.00 0.29 O ATOM 614 CB GLN A 40 -1.044 5.066 -4.029 1.00 0.37 C ATOM 615 CG GLN A 40 -0.715 6.400 -4.643 1.00 0.43 C ATOM 616 CD GLN A 40 0.693 6.842 -4.365 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.249 6.557 -3.309 1.00 0.73 O ATOM 618 NE2 GLN A 40 1.272 7.547 -5.313 1.00 0.71 N ATOM 0 H GLN A 40 -3.111 5.932 -2.612 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.762 4.540 -5.205 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.773 5.087 -2.973 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.430 4.299 -4.501 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.867 6.345 -5.721 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.408 7.150 -4.262 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.766 7.757 -6.173 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.227 7.883 -5.188 1.00 0.71 H new ATOM 627 N THR A 41 -2.272 2.290 -3.987 1.00 0.34 N ATOM 628 CA THR A 41 -2.381 0.992 -3.360 1.00 0.35 C ATOM 629 C THR A 41 -1.287 0.082 -3.868 1.00 0.48 C ATOM 630 O THR A 41 -0.962 0.114 -5.056 1.00 0.62 O ATOM 631 CB THR A 41 -3.754 0.339 -3.613 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.718 -1.064 -3.320 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.191 0.576 -5.038 1.00 0.45 C ATOM 0 H THR A 41 -1.810 2.280 -4.896 1.00 0.34 H new ATOM 0 HA THR A 41 -2.276 1.139 -2.285 1.00 0.35 H new ATOM 0 HB THR A 41 -4.481 0.801 -2.945 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.466 -1.196 -2.382 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.162 0.109 -5.203 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.267 1.648 -5.222 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.460 0.142 -5.720 1.00 0.45 H new ATOM 641 N GLN A 42 -0.700 -0.717 -2.989 1.00 0.51 N ATOM 642 CA GLN A 42 0.266 -1.690 -3.458 1.00 0.65 C ATOM 643 C GLN A 42 -0.055 -3.083 -2.942 1.00 0.67 C ATOM 644 O GLN A 42 -0.222 -3.307 -1.742 1.00 0.74 O ATOM 645 CB GLN A 42 1.694 -1.267 -3.075 1.00 0.90 C ATOM 646 CG GLN A 42 1.930 -1.061 -1.588 1.00 1.09 C ATOM 647 CD GLN A 42 2.733 -2.183 -0.953 1.00 1.70 C ATOM 648 OE1 GLN A 42 2.664 -3.338 -1.371 1.00 2.55 O ATOM 649 NE2 GLN A 42 3.513 -1.844 0.060 1.00 2.06 N ATOM 0 H GLN A 42 -0.869 -0.712 -1.983 1.00 0.51 H new ATOM 0 HA GLN A 42 0.205 -1.726 -4.546 1.00 0.65 H new ATOM 0 HB2 GLN A 42 2.389 -2.025 -3.436 1.00 0.90 H new ATOM 0 HB3 GLN A 42 1.934 -0.340 -3.597 1.00 0.90 H new ATOM 0 HG2 GLN A 42 2.453 -0.117 -1.436 1.00 1.09 H new ATOM 0 HG3 GLN A 42 0.969 -0.978 -1.081 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.543 -0.875 0.378 1.00 2.06 H new ATOM 0 HE22 GLN A 42 4.084 -2.551 0.523 1.00 2.06 H new ATOM 658 N TRP A 43 -0.232 -3.990 -3.887 1.00 0.77 N ATOM 659 CA TRP A 43 -0.252 -5.414 -3.613 1.00 0.94 C ATOM 660 C TRP A 43 1.120 -6.005 -3.930 1.00 1.09 C ATOM 661 O TRP A 43 1.650 -6.842 -3.199 1.00 1.28 O ATOM 662 CB TRP A 43 -1.348 -6.071 -4.457 1.00 1.10 C ATOM 663 CG TRP A 43 -1.520 -7.539 -4.218 1.00 1.93 C ATOM 664 CD1 TRP A 43 -1.568 -8.179 -3.013 1.00 2.71 C ATOM 665 CD2 TRP A 43 -1.695 -8.550 -5.218 1.00 2.83 C ATOM 666 NE1 TRP A 43 -1.749 -9.527 -3.203 1.00 3.66 N ATOM 667 CE2 TRP A 43 -1.831 -9.780 -4.547 1.00 3.72 C ATOM 668 CE3 TRP A 43 -1.746 -8.536 -6.614 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -2.016 -10.980 -5.223 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -1.930 -9.730 -7.286 1.00 4.59 C ATOM 671 CH2 TRP A 43 -2.064 -10.937 -6.589 1.00 5.14 C ATOM 0 H TRP A 43 -0.366 -3.757 -4.871 1.00 0.77 H new ATOM 0 HA TRP A 43 -0.470 -5.598 -2.561 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -2.294 -5.570 -4.255 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -1.122 -5.911 -5.511 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -1.477 -7.696 -2.051 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -1.812 -10.227 -2.463 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -1.644 -7.609 -7.158 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -2.118 -11.913 -4.689 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -1.971 -9.732 -8.365 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -2.208 -11.853 -7.142 1.00 5.14 H new ATOM 682 N ASP A 44 1.672 -5.542 -5.046 1.00 1.15 N ATOM 683 CA ASP A 44 2.962 -6.004 -5.555 1.00 1.38 C ATOM 684 C ASP A 44 4.065 -4.925 -5.461 1.00 1.54 C ATOM 685 O ASP A 44 5.206 -5.255 -5.130 1.00 1.73 O ATOM 686 CB ASP A 44 2.795 -6.460 -7.008 1.00 1.52 C ATOM 687 CG ASP A 44 4.069 -7.020 -7.606 1.00 1.87 C ATOM 688 OD1 ASP A 44 4.392 -8.195 -7.343 1.00 1.96 O ATOM 689 OD2 ASP A 44 4.767 -6.281 -8.330 1.00 2.22 O ATOM 0 H ASP A 44 1.234 -4.829 -5.629 1.00 1.15 H new ATOM 0 HA ASP A 44 3.285 -6.836 -4.929 1.00 1.38 H new ATOM 0 HB2 ASP A 44 2.014 -7.219 -7.057 1.00 1.52 H new ATOM 0 HB3 ASP A 44 2.458 -5.617 -7.611 1.00 1.52 H new ATOM 694 N PRO A 45 3.760 -3.630 -5.778 1.00 1.54 N ATOM 695 CA PRO A 45 4.756 -2.534 -5.731 1.00 1.74 C ATOM 696 C PRO A 45 5.519 -2.425 -4.401 1.00 1.70 C ATOM 697 O PRO A 45 5.135 -3.027 -3.399 1.00 1.44 O ATOM 698 CB PRO A 45 3.908 -1.279 -5.959 1.00 1.71 C ATOM 699 CG PRO A 45 2.757 -1.750 -6.764 1.00 1.63 C ATOM 700 CD PRO A 45 2.451 -3.128 -6.256 1.00 1.44 C ATOM 0 HA PRO A 45 5.542 -2.696 -6.469 1.00 1.74 H new ATOM 0 HB2 PRO A 45 3.580 -0.844 -5.015 1.00 1.71 H new ATOM 0 HB3 PRO A 45 4.472 -0.509 -6.486 1.00 1.71 H new ATOM 0 HG2 PRO A 45 1.899 -1.089 -6.646 1.00 1.63 H new ATOM 0 HG3 PRO A 45 3.002 -1.768 -7.826 1.00 1.63 H new ATOM 0 HD2 PRO A 45 1.715 -3.103 -5.452 1.00 1.44 H new ATOM 0 HD3 PRO A 45 2.043 -3.762 -7.043 1.00 1.44 H new ATOM 708 N PRO A 46 6.622 -1.645 -4.401 1.00 2.09 N ATOM 709 CA PRO A 46 7.473 -1.423 -3.218 1.00 2.19 C ATOM 710 C PRO A 46 6.713 -0.935 -1.993 1.00 1.88 C ATOM 711 O PRO A 46 5.591 -0.431 -2.084 1.00 1.83 O ATOM 712 CB PRO A 46 8.450 -0.342 -3.673 1.00 2.80 C ATOM 713 CG PRO A 46 8.516 -0.497 -5.143 1.00 2.91 C ATOM 714 CD PRO A 46 7.141 -0.919 -5.574 1.00 2.56 C ATOM 0 HA PRO A 46 7.938 -2.357 -2.903 1.00 2.19 H new ATOM 0 HB2 PRO A 46 8.100 0.652 -3.394 1.00 2.80 H new ATOM 0 HB3 PRO A 46 9.430 -0.475 -3.215 1.00 2.80 H new ATOM 0 HG2 PRO A 46 8.806 0.438 -5.622 1.00 2.91 H new ATOM 0 HG3 PRO A 46 9.260 -1.243 -5.424 1.00 2.91 H new ATOM 0 HD2 PRO A 46 6.517 -0.061 -5.823 1.00 2.56 H new ATOM 0 HD3 PRO A 46 7.175 -1.556 -6.458 1.00 2.56 H new ATOM 722 N THR A 47 7.348 -1.093 -0.844 1.00 1.90 N ATOM 723 CA THR A 47 6.757 -0.723 0.420 1.00 1.71 C ATOM 724 C THR A 47 6.968 0.763 0.715 1.00 1.61 C ATOM 725 O THR A 47 7.332 1.541 -0.164 1.00 1.98 O ATOM 726 CB THR A 47 7.356 -1.583 1.555 1.00 1.96 C ATOM 727 OG1 THR A 47 6.698 -1.337 2.806 1.00 2.48 O ATOM 728 CG2 THR A 47 8.846 -1.322 1.700 1.00 2.17 C ATOM 0 H THR A 47 8.288 -1.482 -0.767 1.00 1.90 H new ATOM 0 HA THR A 47 5.684 -0.905 0.360 1.00 1.71 H new ATOM 0 HB THR A 47 7.200 -2.627 1.285 1.00 1.96 H new ATOM 0 HG1 THR A 47 7.100 -1.897 3.503 1.00 2.48 H new ATOM 0 HG21 THR A 47 9.247 -1.938 2.505 1.00 2.17 H new ATOM 0 HG22 THR A 47 9.351 -1.570 0.767 1.00 2.17 H new ATOM 0 HG23 THR A 47 9.010 -0.270 1.932 1.00 2.17 H new ATOM 736 N TRP A 48 6.761 1.121 1.964 1.00 1.47 N ATOM 737 CA TRP A 48 6.742 2.504 2.407 1.00 1.59 C ATOM 738 C TRP A 48 8.087 3.192 2.169 1.00 2.09 C ATOM 739 O TRP A 48 8.136 4.297 1.625 1.00 2.50 O ATOM 740 CB TRP A 48 6.374 2.535 3.882 1.00 1.58 C ATOM 741 CG TRP A 48 5.451 1.421 4.272 1.00 2.10 C ATOM 742 CD1 TRP A 48 5.681 0.452 5.203 1.00 2.69 C ATOM 743 CD2 TRP A 48 4.161 1.142 3.712 1.00 2.79 C ATOM 744 NE1 TRP A 48 4.611 -0.408 5.261 1.00 3.60 N ATOM 745 CE2 TRP A 48 3.667 -0.003 4.357 1.00 3.59 C ATOM 746 CE3 TRP A 48 3.376 1.755 2.731 1.00 3.19 C ATOM 747 CZ2 TRP A 48 2.426 -0.550 4.052 1.00 4.46 C ATOM 748 CZ3 TRP A 48 2.145 1.211 2.430 1.00 4.04 C ATOM 749 CH2 TRP A 48 1.681 0.070 3.088 1.00 4.57 C ATOM 0 H TRP A 48 6.598 0.450 2.715 1.00 1.47 H new ATOM 0 HA TRP A 48 6.001 3.053 1.827 1.00 1.59 H new ATOM 0 HB2 TRP A 48 7.283 2.474 4.480 1.00 1.58 H new ATOM 0 HB3 TRP A 48 5.903 3.490 4.115 1.00 1.58 H new ATOM 0 HD1 TRP A 48 6.573 0.372 5.806 1.00 2.69 H new ATOM 0 HE1 TRP A 48 4.533 -1.217 5.878 1.00 3.60 H new ATOM 0 HE3 TRP A 48 3.727 2.638 2.218 1.00 3.19 H new ATOM 0 HZ2 TRP A 48 2.064 -1.433 4.558 1.00 4.46 H new ATOM 0 HZ3 TRP A 48 1.530 1.675 1.673 1.00 4.04 H new ATOM 0 HH2 TRP A 48 0.712 -0.331 2.830 1.00 4.57 H new ATOM 760 N GLU A 49 9.172 2.534 2.557 1.00 2.28 N ATOM 761 CA GLU A 49 10.500 3.063 2.304 1.00 2.88 C ATOM 762 C GLU A 49 11.227 2.242 1.256 1.00 3.01 C ATOM 763 O GLU A 49 11.369 1.024 1.379 1.00 2.83 O ATOM 764 CB GLU A 49 11.342 3.123 3.579 1.00 3.28 C ATOM 765 CG GLU A 49 10.980 4.273 4.483 1.00 3.50 C ATOM 766 CD GLU A 49 9.830 3.975 5.422 1.00 3.96 C ATOM 767 OE1 GLU A 49 10.068 3.338 6.469 1.00 4.31 O ATOM 768 OE2 GLU A 49 8.698 4.404 5.135 1.00 4.34 O ATOM 0 H GLU A 49 9.156 1.638 3.045 1.00 2.28 H new ATOM 0 HA GLU A 49 10.365 4.079 1.932 1.00 2.88 H new ATOM 0 HB2 GLU A 49 11.224 2.189 4.128 1.00 3.28 H new ATOM 0 HB3 GLU A 49 12.395 3.202 3.307 1.00 3.28 H new ATOM 0 HG2 GLU A 49 11.855 4.549 5.072 1.00 3.50 H new ATOM 0 HG3 GLU A 49 10.722 5.137 3.871 1.00 3.50 H new ATOM 775 N SER A 50 11.679 2.928 0.224 1.00 3.45 N ATOM 776 CA SER A 50 12.440 2.304 -0.839 1.00 3.65 C ATOM 777 C SER A 50 13.884 2.785 -0.772 1.00 4.15 C ATOM 778 O SER A 50 14.142 3.983 -0.628 1.00 4.51 O ATOM 779 CB SER A 50 11.817 2.646 -2.198 1.00 3.88 C ATOM 780 OG SER A 50 12.569 2.087 -3.259 1.00 3.94 O ATOM 0 H SER A 50 11.529 3.929 0.100 1.00 3.45 H new ATOM 0 HA SER A 50 12.422 1.221 -0.718 1.00 3.65 H new ATOM 0 HB2 SER A 50 10.794 2.272 -2.237 1.00 3.88 H new ATOM 0 HB3 SER A 50 11.765 3.728 -2.316 1.00 3.88 H new ATOM 0 HG SER A 50 12.044 1.385 -3.698 1.00 3.94 H new ATOM 786 N PRO A 51 14.844 1.848 -0.841 1.00 4.30 N ATOM 787 CA PRO A 51 16.272 2.165 -0.769 1.00 4.86 C ATOM 788 C PRO A 51 16.755 3.034 -1.914 1.00 5.25 C ATOM 789 O PRO A 51 16.031 3.258 -2.885 1.00 5.17 O ATOM 790 CB PRO A 51 16.950 0.793 -0.822 1.00 4.95 C ATOM 791 CG PRO A 51 15.941 -0.106 -1.446 1.00 4.51 C ATOM 792 CD PRO A 51 14.608 0.405 -0.991 1.00 4.07 C ATOM 0 HA PRO A 51 16.500 2.741 0.127 1.00 4.86 H new ATOM 0 HB2 PRO A 51 17.867 0.827 -1.410 1.00 4.95 H new ATOM 0 HB3 PRO A 51 17.224 0.448 0.175 1.00 4.95 H new ATOM 0 HG2 PRO A 51 16.018 -0.086 -2.533 1.00 4.51 H new ATOM 0 HG3 PRO A 51 16.091 -1.140 -1.135 1.00 4.51 H new ATOM 0 HD2 PRO A 51 13.825 0.197 -1.720 1.00 4.07 H new ATOM 0 HD3 PRO A 51 14.298 -0.054 -0.052 1.00 4.07 H new ATOM 800 N GLY A 52 17.995 3.477 -1.825 1.00 5.81 N ATOM 801 CA GLY A 52 18.577 4.245 -2.900 1.00 6.31 C ATOM 802 C GLY A 52 18.627 3.463 -4.203 1.00 6.37 C ATOM 803 O GLY A 52 18.418 4.023 -5.280 1.00 6.69 O ATOM 0 H GLY A 52 18.610 3.319 -1.027 1.00 5.81 H new ATOM 0 HA2 GLY A 52 17.998 5.157 -3.047 1.00 6.31 H new ATOM 0 HA3 GLY A 52 19.586 4.549 -2.622 1.00 6.31 H new ATOM 807 N ASP A 53 18.875 2.163 -4.099 1.00 6.19 N ATOM 808 CA ASP A 53 18.988 1.306 -5.279 1.00 6.33 C ATOM 809 C ASP A 53 17.649 1.154 -5.997 1.00 6.05 C ATOM 810 O ASP A 53 17.605 1.051 -7.223 1.00 6.38 O ATOM 811 CB ASP A 53 19.516 -0.084 -4.905 1.00 6.31 C ATOM 812 CG ASP A 53 20.939 -0.060 -4.385 1.00 6.39 C ATOM 813 OD1 ASP A 53 21.847 0.319 -5.154 1.00 6.68 O ATOM 814 OD2 ASP A 53 21.157 -0.409 -3.208 1.00 6.43 O ATOM 0 H ASP A 53 19.002 1.677 -3.211 1.00 6.19 H new ATOM 0 HA ASP A 53 19.694 1.793 -5.951 1.00 6.33 H new ATOM 0 HB2 ASP A 53 18.866 -0.521 -4.147 1.00 6.31 H new ATOM 0 HB3 ASP A 53 19.466 -0.732 -5.780 1.00 6.31 H new ATOM 819 N ASP A 54 16.559 1.149 -5.239 1.00 5.55 N ATOM 820 CA ASP A 54 15.244 0.870 -5.814 1.00 5.42 C ATOM 821 C ASP A 54 14.471 2.150 -6.123 1.00 5.70 C ATOM 822 O ASP A 54 13.750 2.217 -7.119 1.00 6.03 O ATOM 823 CB ASP A 54 14.429 -0.019 -4.873 1.00 4.89 C ATOM 824 CG ASP A 54 13.078 -0.391 -5.455 1.00 5.29 C ATOM 825 OD1 ASP A 54 13.038 -1.211 -6.397 1.00 5.43 O ATOM 826 OD2 ASP A 54 12.047 0.117 -4.966 1.00 5.73 O ATOM 0 H ASP A 54 16.556 1.332 -4.236 1.00 5.55 H new ATOM 0 HA ASP A 54 15.407 0.346 -6.756 1.00 5.42 H new ATOM 0 HB2 ASP A 54 14.992 -0.927 -4.658 1.00 4.89 H new ATOM 0 HB3 ASP A 54 14.283 0.498 -3.925 1.00 4.89 H new ATOM 831 N ALA A 55 14.623 3.162 -5.279 1.00 5.71 N ATOM 832 CA ALA A 55 13.848 4.396 -5.421 1.00 6.11 C ATOM 833 C ALA A 55 14.380 5.284 -6.541 1.00 6.49 C ATOM 834 O ALA A 55 13.675 6.169 -7.028 1.00 6.87 O ATOM 835 CB ALA A 55 13.828 5.169 -4.111 1.00 6.51 C ATOM 0 H ALA A 55 15.271 3.157 -4.492 1.00 5.71 H new ATOM 0 HA ALA A 55 12.831 4.105 -5.684 1.00 6.11 H new ATOM 0 HB1 ALA A 55 13.247 6.083 -4.237 1.00 6.51 H new ATOM 0 HB2 ALA A 55 13.374 4.555 -3.333 1.00 6.51 H new ATOM 0 HB3 ALA A 55 14.848 5.424 -3.823 1.00 6.51 H new ATOM 841 N SER A 56 15.617 5.057 -6.948 1.00 6.72 N ATOM 842 CA SER A 56 16.231 5.884 -7.970 1.00 7.37 C ATOM 843 C SER A 56 16.938 5.011 -9.007 1.00 7.87 C ATOM 844 O SER A 56 16.304 4.678 -10.035 1.00 8.29 O ATOM 845 CB SER A 56 17.209 6.869 -7.312 1.00 7.63 C ATOM 846 OG SER A 56 17.664 7.856 -8.224 1.00 8.00 O ATOM 847 OXT SER A 56 18.114 4.645 -8.787 1.00 8.04 O ATOM 0 H SER A 56 16.212 4.311 -6.588 1.00 6.72 H new ATOM 0 HA SER A 56 15.460 6.454 -8.488 1.00 7.37 H new ATOM 0 HB2 SER A 56 16.721 7.354 -6.467 1.00 7.63 H new ATOM 0 HB3 SER A 56 18.063 6.321 -6.915 1.00 7.63 H new ATOM 0 HG SER A 56 18.282 8.464 -7.767 1.00 8.00 H new TER 853 SER A 56