USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 430 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 3 THR OG1 : rot 178:sc= -2.35! USER MOD Set 1.2: A 28 HIS :FLIP no HE2:sc= -1.61 F(o=-7.3!,f=-4) USER MOD Set 2.1: A 6 GLN :FLIP amide:sc= -0.919 F(o=-1.6,f=-1) USER MOD Set 2.2: A 58 ASN :FLIP amide:sc= -0.108 X(o=-1.1,f=-1) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0073 F(o=-1.4!,f=-0.0073) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.347 F(o=-1.3,f=-0.35) USER MOD Single : A 33 SER OG : rot -5:sc= 0.324! USER MOD Single : A 36 ASN : amide:sc= -0.299! K(o=-0.3!,f=-1.1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 45:sc= -1.33! USER MOD Single : A 43 HIS : no HE2:sc= -3.6! C(o=-3.6!,f=-5.3!) USER MOD Single : A 45 GLN : amide:sc= -0.0288 X(o=-0.029,f=-0.43) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0589 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.922 F(o=-1.6!,f=-0.92) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.182 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.759 -0.296 6.703 1.00 5.56 N ATOM 2 CA GLY A 1 2.309 0.166 5.361 1.00 2.69 C ATOM 3 C GLY A 1 1.253 -0.794 4.805 1.00 1.74 C ATOM 4 O GLY A 1 1.502 -1.512 3.858 1.00 1.71 O ATOM 0 H1 GLY A 1 3.475 0.360 7.074 1.00 5.56 H new ATOM 0 H2 GLY A 1 1.946 -0.324 7.351 1.00 5.56 H new ATOM 0 H3 GLY A 1 3.170 -1.248 6.623 1.00 5.56 H new ATOM 0 HA2 GLY A 1 1.896 1.172 5.433 1.00 2.69 H new ATOM 0 HA3 GLY A 1 3.159 0.218 4.681 1.00 2.69 H new ATOM 10 N SER A 2 0.095 -0.783 5.407 1.00 1.11 N ATOM 11 CA SER A 2 -0.984 -1.688 4.930 1.00 0.61 C ATOM 12 C SER A 2 -2.338 -1.291 5.523 1.00 0.60 C ATOM 13 O SER A 2 -2.411 -0.474 6.419 1.00 0.90 O ATOM 14 CB SER A 2 -0.647 -3.116 5.374 1.00 0.76 C ATOM 15 OG SER A 2 -0.573 -3.849 4.159 1.00 2.93 O ATOM 0 H SER A 2 -0.148 -0.191 6.202 1.00 1.11 H new ATOM 0 HA SER A 2 -1.050 -1.619 3.844 1.00 0.61 H new ATOM 0 HB2 SER A 2 0.296 -3.152 5.919 1.00 0.76 H new ATOM 0 HB3 SER A 2 -1.413 -3.519 6.036 1.00 0.76 H new ATOM 0 HG SER A 2 -0.357 -4.785 4.354 1.00 2.93 H new ATOM 21 N THR A 3 -3.382 -1.879 5.005 1.00 0.36 N ATOM 22 CA THR A 3 -4.743 -1.559 5.516 1.00 0.33 C ATOM 23 C THR A 3 -5.606 -2.813 5.524 1.00 0.28 C ATOM 24 O THR A 3 -6.790 -2.764 5.292 1.00 0.24 O ATOM 25 CB THR A 3 -5.376 -0.510 4.581 1.00 0.32 C ATOM 26 OG1 THR A 3 -6.409 -1.172 3.871 1.00 0.20 O ATOM 27 CG2 THR A 3 -4.418 -0.119 3.472 1.00 0.42 C ATOM 0 H THR A 3 -3.350 -2.566 4.251 1.00 0.36 H new ATOM 0 HA THR A 3 -4.675 -1.173 6.533 1.00 0.33 H new ATOM 0 HB THR A 3 -5.678 0.347 5.183 1.00 0.32 H new ATOM 0 HG1 THR A 3 -6.863 -0.533 3.283 1.00 0.20 H new ATOM 0 HG21 THR A 3 -4.891 0.622 2.827 1.00 0.42 H new ATOM 0 HG22 THR A 3 -3.512 0.303 3.906 1.00 0.42 H new ATOM 0 HG23 THR A 3 -4.162 -1.001 2.884 1.00 0.42 H new ATOM 35 N TYR A 4 -4.995 -3.915 5.824 1.00 0.29 N ATOM 36 CA TYR A 4 -5.768 -5.182 5.848 1.00 0.26 C ATOM 37 C TYR A 4 -6.065 -5.676 7.261 1.00 0.24 C ATOM 38 O TYR A 4 -5.354 -5.392 8.207 1.00 0.31 O ATOM 39 CB TYR A 4 -4.945 -6.255 5.144 1.00 0.33 C ATOM 40 CG TYR A 4 -4.942 -6.012 3.633 1.00 0.55 C ATOM 41 CD1 TYR A 4 -6.015 -6.403 2.859 1.00 0.62 C ATOM 42 CD2 TYR A 4 -3.849 -5.438 3.018 1.00 0.79 C ATOM 43 CE1 TYR A 4 -5.995 -6.222 1.491 1.00 0.89 C ATOM 44 CE2 TYR A 4 -3.828 -5.256 1.650 1.00 1.01 C ATOM 45 CZ TYR A 4 -4.902 -5.648 0.875 1.00 1.05 C ATOM 46 OH TYR A 4 -4.880 -5.471 -0.494 1.00 1.32 O ATOM 0 H TYR A 4 -4.004 -3.997 6.052 1.00 0.29 H new ATOM 0 HA TYR A 4 -6.721 -4.991 5.355 1.00 0.26 H new ATOM 0 HB2 TYR A 4 -3.923 -6.247 5.523 1.00 0.33 H new ATOM 0 HB3 TYR A 4 -5.357 -7.240 5.360 1.00 0.33 H new ATOM 0 HD1 TYR A 4 -6.877 -6.854 3.327 1.00 0.62 H new ATOM 0 HD2 TYR A 4 -3.002 -5.128 3.612 1.00 0.79 H new ATOM 0 HE1 TYR A 4 -6.842 -6.532 0.897 1.00 0.89 H new ATOM 0 HE2 TYR A 4 -2.966 -4.804 1.182 1.00 1.01 H new ATOM 0 HH TYR A 4 -4.034 -5.052 -0.756 1.00 1.32 H new ATOM 56 N VAL A 5 -7.129 -6.418 7.345 1.00 0.15 N ATOM 57 CA VAL A 5 -7.578 -6.995 8.634 1.00 0.12 C ATOM 58 C VAL A 5 -8.070 -8.412 8.371 1.00 0.11 C ATOM 59 O VAL A 5 -7.885 -8.920 7.289 1.00 0.19 O ATOM 60 CB VAL A 5 -8.755 -6.188 9.154 1.00 0.12 C ATOM 61 CG1 VAL A 5 -8.352 -4.715 9.317 1.00 0.24 C ATOM 62 CG2 VAL A 5 -9.898 -6.297 8.147 1.00 0.22 C ATOM 0 H VAL A 5 -7.722 -6.654 6.549 1.00 0.15 H new ATOM 0 HA VAL A 5 -6.760 -6.985 9.354 1.00 0.12 H new ATOM 0 HB VAL A 5 -9.068 -6.574 10.124 1.00 0.12 H new ATOM 0 HG11 VAL A 5 -9.202 -4.144 9.690 1.00 0.24 H new ATOM 0 HG12 VAL A 5 -7.526 -4.640 10.024 1.00 0.24 H new ATOM 0 HG13 VAL A 5 -8.041 -4.314 8.352 1.00 0.24 H new ATOM 0 HG21 VAL A 5 -10.753 -5.723 8.504 1.00 0.22 H new ATOM 0 HG22 VAL A 5 -9.573 -5.903 7.184 1.00 0.22 H new ATOM 0 HG23 VAL A 5 -10.185 -7.343 8.034 1.00 0.22 H new ATOM 72 N GLN A 6 -8.651 -9.034 9.357 1.00 0.05 N ATOM 73 CA GLN A 6 -9.163 -10.421 9.159 1.00 0.12 C ATOM 74 C GLN A 6 -10.459 -10.552 9.913 1.00 0.08 C ATOM 75 O GLN A 6 -10.472 -10.777 11.100 1.00 0.11 O ATOM 76 CB GLN A 6 -8.211 -11.483 9.694 1.00 0.19 C ATOM 77 CG GLN A 6 -6.785 -11.172 9.277 1.00 0.20 C ATOM 78 CD GLN A 6 -6.019 -12.490 9.144 1.00 0.37 C ATOM 79 OE1 GLN A 6 -6.392 -13.349 8.228 1.00 0.32 O flip ATOM 80 NE2 GLN A 6 -5.077 -12.752 9.866 1.00 0.73 N flip ATOM 0 H GLN A 6 -8.794 -8.645 10.289 1.00 0.05 H new ATOM 0 HA GLN A 6 -9.280 -10.579 8.087 1.00 0.12 H new ATOM 0 HB2 GLN A 6 -8.278 -11.526 10.781 1.00 0.19 H new ATOM 0 HB3 GLN A 6 -8.501 -12.464 9.318 1.00 0.19 H new ATOM 0 HG2 GLN A 6 -6.777 -10.632 8.330 1.00 0.20 H new ATOM 0 HG3 GLN A 6 -6.306 -10.529 10.015 1.00 0.20 H new ATOM 0 HE21 GLN A 6 -4.782 -12.087 10.581 1.00 0.73 H new ATOM 0 HE22 GLN A 6 -4.581 -13.637 9.757 1.00 0.73 H new ATOM 89 N ALA A 7 -11.503 -10.406 9.182 1.00 0.08 N ATOM 90 CA ALA A 7 -12.863 -10.498 9.755 1.00 0.06 C ATOM 91 C ALA A 7 -12.915 -11.258 11.093 1.00 0.06 C ATOM 92 O ALA A 7 -12.695 -12.452 11.141 1.00 0.05 O ATOM 93 CB ALA A 7 -13.707 -11.230 8.728 1.00 0.05 C ATOM 0 H ALA A 7 -11.477 -10.221 8.179 1.00 0.08 H new ATOM 0 HA ALA A 7 -13.226 -9.493 9.970 1.00 0.06 H new ATOM 0 HB1 ALA A 7 -14.727 -11.328 9.099 1.00 0.05 H new ATOM 0 HB2 ALA A 7 -13.713 -10.668 7.794 1.00 0.05 H new ATOM 0 HB3 ALA A 7 -13.288 -12.221 8.552 1.00 0.05 H new ATOM 99 N LEU A 8 -13.207 -10.540 12.153 1.00 0.11 N ATOM 100 CA LEU A 8 -13.285 -11.180 13.493 1.00 0.12 C ATOM 101 C LEU A 8 -14.472 -12.123 13.526 1.00 0.13 C ATOM 102 O LEU A 8 -14.429 -13.179 14.129 1.00 0.19 O ATOM 103 CB LEU A 8 -13.508 -10.073 14.538 1.00 0.12 C ATOM 104 CG LEU A 8 -12.532 -10.219 15.712 1.00 0.18 C ATOM 105 CD1 LEU A 8 -12.434 -8.877 16.432 1.00 0.21 C ATOM 106 CD2 LEU A 8 -13.074 -11.269 16.687 1.00 0.52 C ATOM 0 H LEU A 8 -13.394 -9.537 12.141 1.00 0.11 H new ATOM 0 HA LEU A 8 -12.369 -11.733 13.702 1.00 0.12 H new ATOM 0 HB2 LEU A 8 -13.378 -9.096 14.072 1.00 0.12 H new ATOM 0 HB3 LEU A 8 -14.533 -10.116 14.906 1.00 0.12 H new ATOM 0 HG LEU A 8 -11.551 -10.525 15.349 1.00 0.18 H new ATOM 0 HD11 LEU A 8 -11.743 -8.964 17.271 1.00 0.21 H new ATOM 0 HD12 LEU A 8 -12.070 -8.118 15.739 1.00 0.21 H new ATOM 0 HD13 LEU A 8 -13.418 -8.589 16.801 1.00 0.21 H new ATOM 0 HD21 LEU A 8 -12.385 -11.378 17.524 1.00 0.52 H new ATOM 0 HD22 LEU A 8 -14.049 -10.952 17.058 1.00 0.52 H new ATOM 0 HD23 LEU A 8 -13.175 -12.225 16.173 1.00 0.52 H new ATOM 118 N PHE A 9 -15.514 -11.713 12.865 1.00 0.32 N ATOM 119 CA PHE A 9 -16.734 -12.544 12.815 1.00 0.36 C ATOM 120 C PHE A 9 -17.373 -12.404 11.458 1.00 0.35 C ATOM 121 O PHE A 9 -16.853 -11.772 10.562 1.00 0.36 O ATOM 122 CB PHE A 9 -17.749 -12.047 13.845 1.00 0.35 C ATOM 123 CG PHE A 9 -17.923 -13.087 14.952 1.00 0.41 C ATOM 124 CD1 PHE A 9 -17.043 -13.136 16.018 1.00 0.63 C ATOM 125 CD2 PHE A 9 -18.980 -13.975 14.912 1.00 0.31 C ATOM 126 CE1 PHE A 9 -17.219 -14.059 17.028 1.00 0.65 C ATOM 127 CE2 PHE A 9 -19.156 -14.899 15.922 1.00 0.34 C ATOM 128 CZ PHE A 9 -18.276 -14.941 16.979 1.00 0.46 C ATOM 0 H PHE A 9 -15.569 -10.831 12.355 1.00 0.32 H new ATOM 0 HA PHE A 9 -16.458 -13.578 13.019 1.00 0.36 H new ATOM 0 HB2 PHE A 9 -17.413 -11.102 14.272 1.00 0.35 H new ATOM 0 HB3 PHE A 9 -18.707 -11.855 13.361 1.00 0.35 H new ATOM 0 HD1 PHE A 9 -16.212 -12.447 16.060 1.00 0.63 H new ATOM 0 HD2 PHE A 9 -19.674 -13.946 14.085 1.00 0.31 H new ATOM 0 HE1 PHE A 9 -16.528 -14.090 17.857 1.00 0.65 H new ATOM 0 HE2 PHE A 9 -19.985 -15.590 15.883 1.00 0.34 H new ATOM 0 HZ PHE A 9 -18.414 -15.664 17.769 1.00 0.46 H new ATOM 138 N ASP A 10 -18.489 -13.002 11.357 1.00 0.32 N ATOM 139 CA ASP A 10 -19.243 -12.961 10.105 1.00 0.31 C ATOM 140 C ASP A 10 -20.083 -11.697 10.062 1.00 0.31 C ATOM 141 O ASP A 10 -20.777 -11.390 11.014 1.00 0.30 O ATOM 142 CB ASP A 10 -20.156 -14.177 10.101 1.00 0.30 C ATOM 143 CG ASP A 10 -19.734 -15.125 11.225 1.00 0.24 C ATOM 144 OD1 ASP A 10 -18.563 -15.464 11.238 1.00 0.19 O ATOM 145 OD2 ASP A 10 -20.608 -15.453 12.013 1.00 0.48 O ATOM 0 H ASP A 10 -18.929 -13.535 12.107 1.00 0.32 H new ATOM 0 HA ASP A 10 -18.576 -12.966 9.243 1.00 0.31 H new ATOM 0 HB2 ASP A 10 -21.193 -13.869 10.238 1.00 0.30 H new ATOM 0 HB3 ASP A 10 -20.100 -14.686 9.139 1.00 0.30 H new ATOM 150 N PHE A 11 -20.015 -10.989 8.964 1.00 0.31 N ATOM 151 CA PHE A 11 -20.815 -9.736 8.862 1.00 0.32 C ATOM 152 C PHE A 11 -21.795 -9.743 7.713 1.00 0.35 C ATOM 153 O PHE A 11 -21.401 -9.680 6.563 1.00 0.33 O ATOM 154 CB PHE A 11 -19.884 -8.549 8.619 1.00 0.24 C ATOM 155 CG PHE A 11 -20.746 -7.286 8.672 1.00 0.18 C ATOM 156 CD1 PHE A 11 -21.287 -6.886 9.875 1.00 0.16 C ATOM 157 CD2 PHE A 11 -21.036 -6.556 7.524 1.00 0.21 C ATOM 158 CE1 PHE A 11 -22.102 -5.780 9.943 1.00 0.17 C ATOM 159 CE2 PHE A 11 -21.851 -5.448 7.596 1.00 0.22 C ATOM 160 CZ PHE A 11 -22.384 -5.060 8.803 1.00 0.20 C ATOM 0 H PHE A 11 -19.450 -11.220 8.147 1.00 0.31 H new ATOM 0 HA PHE A 11 -21.363 -9.660 9.801 1.00 0.32 H new ATOM 0 HB2 PHE A 11 -19.100 -8.513 9.375 1.00 0.24 H new ATOM 0 HB3 PHE A 11 -19.390 -8.638 7.652 1.00 0.24 H new ATOM 0 HD1 PHE A 11 -21.069 -7.446 10.772 1.00 0.16 H new ATOM 0 HD2 PHE A 11 -20.621 -6.859 6.574 1.00 0.21 H new ATOM 0 HE1 PHE A 11 -22.521 -5.476 10.891 1.00 0.17 H new ATOM 0 HE2 PHE A 11 -22.072 -4.883 6.703 1.00 0.22 H new ATOM 0 HZ PHE A 11 -23.023 -4.191 8.857 1.00 0.20 H new ATOM 170 N ASP A 12 -23.054 -9.825 8.035 1.00 0.40 N ATOM 171 CA ASP A 12 -24.054 -9.823 6.950 1.00 0.43 C ATOM 172 C ASP A 12 -24.535 -8.387 6.797 1.00 0.34 C ATOM 173 O ASP A 12 -24.815 -7.741 7.787 1.00 0.30 O ATOM 174 CB ASP A 12 -25.288 -10.645 7.303 1.00 0.53 C ATOM 175 CG ASP A 12 -24.948 -12.139 7.236 1.00 0.44 C ATOM 176 OD1 ASP A 12 -24.315 -12.506 6.260 1.00 1.48 O ATOM 177 OD2 ASP A 12 -25.333 -12.823 8.168 1.00 1.01 O ATOM 0 H ASP A 12 -23.423 -9.892 8.984 1.00 0.40 H new ATOM 0 HA ASP A 12 -23.591 -10.239 6.055 1.00 0.43 H new ATOM 0 HB2 ASP A 12 -25.636 -10.386 8.303 1.00 0.53 H new ATOM 0 HB3 ASP A 12 -26.100 -10.415 6.613 1.00 0.53 H new ATOM 182 N PRO A 13 -24.623 -7.886 5.602 1.00 0.33 N ATOM 183 CA PRO A 13 -25.078 -6.516 5.406 1.00 0.26 C ATOM 184 C PRO A 13 -26.264 -6.161 6.293 1.00 0.20 C ATOM 185 O PRO A 13 -27.024 -7.013 6.707 1.00 0.32 O ATOM 186 CB PRO A 13 -25.509 -6.522 3.950 1.00 0.31 C ATOM 187 CG PRO A 13 -24.634 -7.584 3.260 1.00 0.40 C ATOM 188 CD PRO A 13 -24.303 -8.602 4.347 1.00 0.41 C ATOM 0 HA PRO A 13 -24.308 -5.786 5.654 1.00 0.26 H new ATOM 0 HB2 PRO A 13 -26.567 -6.766 3.856 1.00 0.31 H new ATOM 0 HB3 PRO A 13 -25.366 -5.542 3.495 1.00 0.31 H new ATOM 0 HG2 PRO A 13 -25.165 -8.052 2.431 1.00 0.40 H new ATOM 0 HG3 PRO A 13 -23.728 -7.140 2.848 1.00 0.40 H new ATOM 0 HD2 PRO A 13 -24.897 -9.510 4.241 1.00 0.41 H new ATOM 0 HD3 PRO A 13 -23.255 -8.900 4.311 1.00 0.41 H new ATOM 196 N GLN A 14 -26.391 -4.895 6.551 1.00 0.06 N ATOM 197 CA GLN A 14 -27.499 -4.408 7.401 1.00 0.07 C ATOM 198 C GLN A 14 -27.869 -3.006 6.949 1.00 0.19 C ATOM 199 O GLN A 14 -28.721 -2.359 7.525 1.00 0.37 O ATOM 200 CB GLN A 14 -27.020 -4.358 8.858 1.00 0.16 C ATOM 201 CG GLN A 14 -27.058 -5.768 9.452 1.00 0.39 C ATOM 202 CD GLN A 14 -26.619 -5.710 10.917 1.00 0.60 C ATOM 203 OE1 GLN A 14 -26.560 -4.551 11.513 1.00 2.54 O flip ATOM 204 NE2 GLN A 14 -26.323 -6.717 11.530 1.00 1.85 N flip ATOM 0 H GLN A 14 -25.765 -4.169 6.203 1.00 0.06 H new ATOM 0 HA GLN A 14 -28.362 -5.069 7.320 1.00 0.07 H new ATOM 0 HB2 GLN A 14 -26.007 -3.958 8.906 1.00 0.16 H new ATOM 0 HB3 GLN A 14 -27.655 -3.689 9.439 1.00 0.16 H new ATOM 0 HG2 GLN A 14 -28.065 -6.180 9.378 1.00 0.39 H new ATOM 0 HG3 GLN A 14 -26.400 -6.430 8.889 1.00 0.39 H new ATOM 0 HE21 GLN A 14 -26.367 -7.626 11.069 1.00 1.85 H new ATOM 0 HE22 GLN A 14 -26.030 -6.653 12.505 1.00 1.85 H new ATOM 213 N GLU A 15 -27.200 -2.578 5.912 1.00 0.20 N ATOM 214 CA GLU A 15 -27.455 -1.223 5.360 1.00 0.31 C ATOM 215 C GLU A 15 -27.773 -1.327 3.878 1.00 0.47 C ATOM 216 O GLU A 15 -27.801 -2.410 3.323 1.00 0.99 O ATOM 217 CB GLU A 15 -26.190 -0.372 5.523 1.00 0.25 C ATOM 218 CG GLU A 15 -26.133 0.191 6.945 1.00 0.73 C ATOM 219 CD GLU A 15 -27.057 1.407 7.041 1.00 1.36 C ATOM 220 OE1 GLU A 15 -26.600 2.466 6.643 1.00 1.84 O ATOM 221 OE2 GLU A 15 -28.168 1.205 7.502 1.00 1.52 O ATOM 0 H GLU A 15 -26.484 -3.115 5.423 1.00 0.20 H new ATOM 0 HA GLU A 15 -28.293 -0.770 5.889 1.00 0.31 H new ATOM 0 HB2 GLU A 15 -25.305 -0.976 5.324 1.00 0.25 H new ATOM 0 HB3 GLU A 15 -26.191 0.442 4.798 1.00 0.25 H new ATOM 0 HG2 GLU A 15 -26.438 -0.570 7.663 1.00 0.73 H new ATOM 0 HG3 GLU A 15 -25.111 0.475 7.196 1.00 0.73 H new ATOM 228 N ASP A 16 -28.000 -0.207 3.262 1.00 0.44 N ATOM 229 CA ASP A 16 -28.315 -0.234 1.816 1.00 0.51 C ATOM 230 C ASP A 16 -27.049 -0.077 0.978 1.00 0.37 C ATOM 231 O ASP A 16 -26.737 0.995 0.498 1.00 0.37 O ATOM 232 CB ASP A 16 -29.291 0.914 1.512 1.00 0.69 C ATOM 233 CG ASP A 16 -30.173 1.160 2.739 1.00 2.78 C ATOM 234 OD1 ASP A 16 -29.654 1.756 3.669 1.00 4.08 O ATOM 235 OD2 ASP A 16 -31.316 0.737 2.677 1.00 3.64 O ATOM 0 H ASP A 16 -27.981 0.717 3.693 1.00 0.44 H new ATOM 0 HA ASP A 16 -28.765 -1.193 1.562 1.00 0.51 H new ATOM 0 HB2 ASP A 16 -28.739 1.819 1.258 1.00 0.69 H new ATOM 0 HB3 ASP A 16 -29.908 0.664 0.649 1.00 0.69 H new ATOM 240 N GLY A 17 -26.348 -1.169 0.823 1.00 0.53 N ATOM 241 CA GLY A 17 -25.091 -1.141 0.026 1.00 0.41 C ATOM 242 C GLY A 17 -23.925 -1.674 0.858 1.00 0.42 C ATOM 243 O GLY A 17 -22.841 -1.878 0.346 1.00 1.09 O ATOM 0 H GLY A 17 -26.593 -2.078 1.215 1.00 0.53 H new ATOM 0 HA2 GLY A 17 -25.210 -1.743 -0.875 1.00 0.41 H new ATOM 0 HA3 GLY A 17 -24.880 -0.122 -0.298 1.00 0.41 H new ATOM 247 N GLU A 18 -24.165 -1.869 2.128 1.00 0.42 N ATOM 248 CA GLU A 18 -23.104 -2.383 3.009 1.00 0.47 C ATOM 249 C GLU A 18 -22.258 -3.483 2.417 1.00 0.15 C ATOM 250 O GLU A 18 -22.465 -3.969 1.325 1.00 0.46 O ATOM 251 CB GLU A 18 -23.771 -3.002 4.231 1.00 1.01 C ATOM 252 CG GLU A 18 -23.176 -2.375 5.478 1.00 0.95 C ATOM 253 CD GLU A 18 -24.031 -2.725 6.697 1.00 0.60 C ATOM 254 OE1 GLU A 18 -24.213 -3.909 6.905 1.00 0.08 O ATOM 255 OE2 GLU A 18 -24.450 -1.786 7.355 1.00 1.24 O ATOM 0 H GLU A 18 -25.059 -1.690 2.585 1.00 0.42 H new ATOM 0 HA GLU A 18 -22.456 -1.531 3.214 1.00 0.47 H new ATOM 0 HB2 GLU A 18 -24.848 -2.834 4.200 1.00 1.01 H new ATOM 0 HB3 GLU A 18 -23.617 -4.081 4.240 1.00 1.01 H new ATOM 0 HG2 GLU A 18 -22.156 -2.732 5.624 1.00 0.95 H new ATOM 0 HG3 GLU A 18 -23.121 -1.293 5.360 1.00 0.95 H new ATOM 262 N LEU A 19 -21.315 -3.840 3.226 1.00 0.50 N ATOM 263 CA LEU A 19 -20.362 -4.892 2.889 1.00 0.31 C ATOM 264 C LEU A 19 -20.786 -6.217 3.511 1.00 0.36 C ATOM 265 O LEU A 19 -21.521 -6.243 4.479 1.00 0.48 O ATOM 266 CB LEU A 19 -19.035 -4.447 3.508 1.00 0.24 C ATOM 267 CG LEU A 19 -17.901 -5.037 2.709 1.00 0.17 C ATOM 268 CD1 LEU A 19 -17.777 -4.293 1.384 1.00 0.46 C ATOM 269 CD2 LEU A 19 -16.602 -4.888 3.505 1.00 0.28 C ATOM 0 H LEU A 19 -21.168 -3.421 4.144 1.00 0.50 H new ATOM 0 HA LEU A 19 -20.296 -5.039 1.811 1.00 0.31 H new ATOM 0 HB2 LEU A 19 -18.967 -3.359 3.512 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -18.975 -4.774 4.546 1.00 0.24 H new ATOM 0 HG LEU A 19 -18.093 -6.092 2.514 1.00 0.17 H new ATOM 0 HD11 LEU A 19 -16.958 -4.717 0.804 1.00 0.46 H new ATOM 0 HD12 LEU A 19 -18.707 -4.390 0.824 1.00 0.46 H new ATOM 0 HD13 LEU A 19 -17.578 -3.239 1.576 1.00 0.46 H new ATOM 0 HD21 LEU A 19 -15.775 -5.312 2.935 1.00 0.28 H new ATOM 0 HD22 LEU A 19 -16.409 -3.832 3.692 1.00 0.28 H new ATOM 0 HD23 LEU A 19 -16.695 -5.414 4.455 1.00 0.28 H new ATOM 281 N GLY A 20 -20.321 -7.290 2.937 1.00 0.38 N ATOM 282 CA GLY A 20 -20.690 -8.626 3.483 1.00 0.43 C ATOM 283 C GLY A 20 -19.525 -9.605 3.376 1.00 0.35 C ATOM 284 O GLY A 20 -19.145 -9.992 2.291 1.00 0.41 O ATOM 0 H GLY A 20 -19.708 -7.302 2.122 1.00 0.38 H new ATOM 0 HA2 GLY A 20 -20.990 -8.526 4.526 1.00 0.43 H new ATOM 0 HA3 GLY A 20 -21.550 -9.019 2.941 1.00 0.43 H new ATOM 288 N PHE A 21 -18.993 -9.998 4.510 1.00 0.29 N ATOM 289 CA PHE A 21 -17.854 -10.952 4.486 1.00 0.31 C ATOM 290 C PHE A 21 -18.033 -12.053 5.524 1.00 0.28 C ATOM 291 O PHE A 21 -19.015 -12.076 6.240 1.00 0.29 O ATOM 292 CB PHE A 21 -16.563 -10.199 4.785 1.00 0.25 C ATOM 293 CG PHE A 21 -16.791 -9.205 5.914 1.00 0.11 C ATOM 294 CD1 PHE A 21 -17.415 -8.010 5.665 1.00 0.06 C ATOM 295 CD2 PHE A 21 -16.285 -9.458 7.166 1.00 0.14 C ATOM 296 CE1 PHE A 21 -17.524 -7.062 6.662 1.00 0.12 C ATOM 297 CE2 PHE A 21 -16.377 -8.513 8.170 1.00 0.19 C ATOM 298 CZ PHE A 21 -17.005 -7.314 7.917 1.00 0.20 C ATOM 0 H PHE A 21 -19.298 -9.700 5.437 1.00 0.29 H new ATOM 0 HA PHE A 21 -17.813 -11.409 3.497 1.00 0.31 H new ATOM 0 HB2 PHE A 21 -15.778 -10.902 5.062 1.00 0.25 H new ATOM 0 HB3 PHE A 21 -16.222 -9.676 3.892 1.00 0.25 H new ATOM 0 HD1 PHE A 21 -17.823 -7.810 4.685 1.00 0.06 H new ATOM 0 HD2 PHE A 21 -15.810 -10.407 7.368 1.00 0.14 H new ATOM 0 HE1 PHE A 21 -18.016 -6.122 6.461 1.00 0.12 H new ATOM 0 HE2 PHE A 21 -15.960 -8.713 9.146 1.00 0.19 H new ATOM 0 HZ PHE A 21 -17.092 -6.573 8.698 1.00 0.20 H new ATOM 308 N ARG A 22 -17.070 -12.940 5.593 1.00 0.26 N ATOM 309 CA ARG A 22 -17.165 -14.052 6.580 1.00 0.24 C ATOM 310 C ARG A 22 -15.839 -14.311 7.286 1.00 0.19 C ATOM 311 O ARG A 22 -14.837 -14.518 6.633 1.00 0.24 O ATOM 312 CB ARG A 22 -17.556 -15.330 5.821 1.00 0.27 C ATOM 313 CG ARG A 22 -19.061 -15.304 5.523 1.00 0.51 C ATOM 314 CD ARG A 22 -19.799 -16.232 6.497 1.00 0.71 C ATOM 315 NE ARG A 22 -21.222 -15.798 6.588 1.00 2.26 N ATOM 316 CZ ARG A 22 -21.979 -15.851 5.526 1.00 2.44 C ATOM 317 NH1 ARG A 22 -22.019 -14.820 4.726 1.00 3.05 N ATOM 318 NH2 ARG A 22 -22.672 -16.934 5.303 1.00 2.75 N ATOM 0 H ARG A 22 -16.231 -12.940 5.013 1.00 0.26 H new ATOM 0 HA ARG A 22 -17.903 -13.775 7.333 1.00 0.24 H new ATOM 0 HB2 ARG A 22 -16.991 -15.402 4.892 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -17.306 -16.210 6.414 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -19.442 -14.287 5.616 1.00 0.51 H new ATOM 0 HG3 ARG A 22 -19.243 -15.620 4.496 1.00 0.51 H new ATOM 0 HD2 ARG A 22 -19.741 -17.264 6.152 1.00 0.71 H new ATOM 0 HD3 ARG A 22 -19.330 -16.197 7.480 1.00 0.71 H new ATOM 0 HE ARG A 22 -21.601 -15.462 7.473 1.00 2.26 H new ATOM 0 HH11 ARG A 22 -21.464 -13.990 4.935 1.00 3.05 H new ATOM 0 HH12 ARG A 22 -22.605 -14.844 3.892 1.00 3.05 H new ATOM 0 HH21 ARG A 22 -22.616 -17.718 5.953 1.00 2.75 H new ATOM 0 HH22 ARG A 22 -23.270 -16.996 4.479 1.00 2.75 H new ATOM 332 N ARG A 23 -15.870 -14.260 8.612 1.00 0.14 N ATOM 333 CA ARG A 23 -14.656 -14.498 9.436 1.00 0.06 C ATOM 334 C ARG A 23 -13.481 -15.032 8.634 1.00 0.08 C ATOM 335 O ARG A 23 -13.588 -16.009 7.920 1.00 0.18 O ATOM 336 CB ARG A 23 -15.039 -15.569 10.468 1.00 0.08 C ATOM 337 CG ARG A 23 -14.595 -15.164 11.867 1.00 0.13 C ATOM 338 CD ARG A 23 -13.198 -15.733 12.150 1.00 1.99 C ATOM 339 NE ARG A 23 -13.236 -17.219 12.034 1.00 2.37 N ATOM 340 CZ ARG A 23 -12.258 -17.924 12.532 1.00 1.83 C ATOM 341 NH1 ARG A 23 -11.090 -17.363 12.682 1.00 1.56 N ATOM 342 NH2 ARG A 23 -12.479 -19.167 12.860 1.00 1.66 N ATOM 0 H ARG A 23 -16.711 -14.058 9.153 1.00 0.14 H new ATOM 0 HA ARG A 23 -14.344 -13.550 9.874 1.00 0.06 H new ATOM 0 HB2 ARG A 23 -16.118 -15.722 10.455 1.00 0.08 H new ATOM 0 HB3 ARG A 23 -14.579 -16.520 10.198 1.00 0.08 H new ATOM 0 HG2 ARG A 23 -14.581 -14.078 11.954 1.00 0.13 H new ATOM 0 HG3 ARG A 23 -15.306 -15.534 12.606 1.00 0.13 H new ATOM 0 HD2 ARG A 23 -12.476 -15.321 11.446 1.00 1.99 H new ATOM 0 HD3 ARG A 23 -12.871 -15.443 13.149 1.00 1.99 H new ATOM 0 HE ARG A 23 -14.019 -17.680 11.570 1.00 2.37 H new ATOM 0 HH11 ARG A 23 -10.954 -16.389 12.412 1.00 1.56 H new ATOM 0 HH12 ARG A 23 -10.313 -17.898 13.070 1.00 1.56 H new ATOM 0 HH21 ARG A 23 -13.405 -19.573 12.726 1.00 1.66 H new ATOM 0 HH22 ARG A 23 -11.726 -19.733 13.251 1.00 1.66 H new ATOM 356 N GLY A 24 -12.376 -14.385 8.795 1.00 0.10 N ATOM 357 CA GLY A 24 -11.154 -14.815 8.060 1.00 0.10 C ATOM 358 C GLY A 24 -11.032 -14.010 6.772 1.00 0.14 C ATOM 359 O GLY A 24 -9.965 -13.911 6.196 1.00 0.19 O ATOM 0 H GLY A 24 -12.257 -13.575 9.403 1.00 0.10 H new ATOM 0 HA2 GLY A 24 -10.271 -14.666 8.681 1.00 0.10 H new ATOM 0 HA3 GLY A 24 -11.208 -15.880 7.833 1.00 0.10 H new ATOM 363 N ASP A 25 -12.130 -13.444 6.341 1.00 0.18 N ATOM 364 CA ASP A 25 -12.081 -12.647 5.096 1.00 0.24 C ATOM 365 C ASP A 25 -11.317 -11.368 5.381 1.00 0.19 C ATOM 366 O ASP A 25 -11.647 -10.645 6.299 1.00 0.23 O ATOM 367 CB ASP A 25 -13.510 -12.291 4.676 1.00 0.33 C ATOM 368 CG ASP A 25 -13.905 -13.118 3.449 1.00 0.69 C ATOM 369 OD1 ASP A 25 -13.146 -13.071 2.494 1.00 1.70 O ATOM 370 OD2 ASP A 25 -14.949 -13.745 3.532 1.00 1.22 O ATOM 0 H ASP A 25 -13.042 -13.502 6.795 1.00 0.18 H new ATOM 0 HA ASP A 25 -11.594 -13.212 4.301 1.00 0.24 H new ATOM 0 HB2 ASP A 25 -14.200 -12.486 5.497 1.00 0.33 H new ATOM 0 HB3 ASP A 25 -13.579 -11.227 4.448 1.00 0.33 H new ATOM 375 N PHE A 26 -10.314 -11.106 4.604 1.00 0.26 N ATOM 376 CA PHE A 26 -9.544 -9.886 4.844 1.00 0.25 C ATOM 377 C PHE A 26 -10.223 -8.632 4.321 1.00 0.23 C ATOM 378 O PHE A 26 -10.301 -8.422 3.127 1.00 0.30 O ATOM 379 CB PHE A 26 -8.207 -10.023 4.120 1.00 0.37 C ATOM 380 CG PHE A 26 -7.682 -11.454 4.237 1.00 0.47 C ATOM 381 CD1 PHE A 26 -8.146 -12.443 3.390 1.00 0.58 C ATOM 382 CD2 PHE A 26 -6.721 -11.770 5.179 1.00 0.51 C ATOM 383 CE1 PHE A 26 -7.657 -13.730 3.485 1.00 0.73 C ATOM 384 CE2 PHE A 26 -6.231 -13.057 5.271 1.00 0.67 C ATOM 385 CZ PHE A 26 -6.699 -14.036 4.426 1.00 0.78 C ATOM 0 H PHE A 26 -10.003 -11.683 3.822 1.00 0.26 H new ATOM 0 HA PHE A 26 -9.437 -9.778 5.923 1.00 0.25 H new ATOM 0 HB2 PHE A 26 -8.326 -9.757 3.070 1.00 0.37 H new ATOM 0 HB3 PHE A 26 -7.483 -9.327 4.545 1.00 0.37 H new ATOM 0 HD1 PHE A 26 -8.896 -12.207 2.649 1.00 0.58 H new ATOM 0 HD2 PHE A 26 -6.352 -11.006 5.847 1.00 0.51 H new ATOM 0 HE1 PHE A 26 -8.026 -14.498 2.821 1.00 0.73 H new ATOM 0 HE2 PHE A 26 -5.479 -13.296 6.008 1.00 0.67 H new ATOM 0 HZ PHE A 26 -6.316 -15.043 4.500 1.00 0.78 H new ATOM 395 N ILE A 27 -10.712 -7.816 5.216 1.00 0.17 N ATOM 396 CA ILE A 27 -11.363 -6.593 4.751 1.00 0.20 C ATOM 397 C ILE A 27 -10.240 -5.683 4.272 1.00 0.21 C ATOM 398 O ILE A 27 -9.179 -5.685 4.865 1.00 0.28 O ATOM 399 CB ILE A 27 -12.126 -5.913 5.940 1.00 0.18 C ATOM 400 CG1 ILE A 27 -13.574 -5.759 5.588 1.00 0.16 C ATOM 401 CG2 ILE A 27 -11.574 -4.493 6.184 1.00 0.24 C ATOM 402 CD1 ILE A 27 -14.234 -7.123 5.777 1.00 0.04 C ATOM 0 H ILE A 27 -10.683 -7.952 6.226 1.00 0.17 H new ATOM 0 HA ILE A 27 -12.086 -6.795 3.960 1.00 0.20 H new ATOM 0 HB ILE A 27 -11.997 -6.537 6.824 1.00 0.18 H new ATOM 0 HG12 ILE A 27 -14.047 -5.012 6.225 1.00 0.16 H new ATOM 0 HG13 ILE A 27 -13.685 -5.417 4.559 1.00 0.16 H new ATOM 0 HG21 ILE A 27 -12.112 -4.031 7.012 1.00 0.24 H new ATOM 0 HG22 ILE A 27 -10.513 -4.552 6.428 1.00 0.24 H new ATOM 0 HG23 ILE A 27 -11.707 -3.892 5.285 1.00 0.24 H new ATOM 0 HD11 ILE A 27 -15.293 -7.052 5.530 1.00 0.04 H new ATOM 0 HD12 ILE A 27 -13.757 -7.852 5.122 1.00 0.04 H new ATOM 0 HD13 ILE A 27 -14.124 -7.440 6.814 1.00 0.04 H new ATOM 414 N HIS A 28 -10.451 -4.956 3.213 1.00 0.14 N ATOM 415 CA HIS A 28 -9.362 -4.064 2.748 1.00 0.17 C ATOM 416 C HIS A 28 -9.694 -2.670 3.197 1.00 0.17 C ATOM 417 O HIS A 28 -10.436 -1.964 2.560 1.00 0.17 O ATOM 418 CB HIS A 28 -9.245 -4.084 1.232 1.00 0.21 C ATOM 419 CG HIS A 28 -7.970 -3.328 0.834 1.00 0.25 C ATOM 420 ND1 HIS A 28 -6.718 -3.292 1.437 1.00 0.26 N flip ATOM 421 CD2 HIS A 28 -7.868 -2.555 -0.168 1.00 0.29 C flip ATOM 422 CE1 HIS A 28 -5.910 -2.476 0.744 1.00 0.29 C flip ATOM 423 NE2 HIS A 28 -6.692 -2.056 -0.235 1.00 0.31 N flip ATOM 0 H HIS A 28 -11.309 -4.941 2.662 1.00 0.14 H new ATOM 0 HA HIS A 28 -8.413 -4.403 3.163 1.00 0.17 H new ATOM 0 HB2 HIS A 28 -9.206 -5.111 0.868 1.00 0.21 H new ATOM 0 HB3 HIS A 28 -10.120 -3.618 0.778 1.00 0.21 H new ATOM 0 HD1 HIS A 28 -6.454 -3.807 2.277 1.00 0.26 H new ATOM 0 HD2 HIS A 28 -8.664 -2.347 -0.867 1.00 0.29 H new ATOM 0 HE1 HIS A 28 -4.878 -2.225 0.938 1.00 0.29 H new ATOM 431 N VAL A 29 -9.107 -2.304 4.279 1.00 0.19 N ATOM 432 CA VAL A 29 -9.369 -0.955 4.821 1.00 0.19 C ATOM 433 C VAL A 29 -8.891 0.116 3.858 1.00 0.18 C ATOM 434 O VAL A 29 -7.815 0.658 3.983 1.00 0.29 O ATOM 435 CB VAL A 29 -8.653 -0.803 6.167 1.00 0.26 C ATOM 436 CG1 VAL A 29 -9.216 0.440 6.860 1.00 0.29 C ATOM 437 CG2 VAL A 29 -8.920 -2.044 7.044 1.00 0.25 C ATOM 0 H VAL A 29 -8.456 -2.876 4.817 1.00 0.19 H new ATOM 0 HA VAL A 29 -10.443 -0.834 4.959 1.00 0.19 H new ATOM 0 HB VAL A 29 -7.578 -0.706 6.015 1.00 0.26 H new ATOM 0 HG11 VAL A 29 -8.724 0.574 7.823 1.00 0.29 H new ATOM 0 HG12 VAL A 29 -9.038 1.316 6.237 1.00 0.29 H new ATOM 0 HG13 VAL A 29 -10.288 0.316 7.014 1.00 0.29 H new ATOM 0 HG21 VAL A 29 -8.409 -1.931 8.000 1.00 0.25 H new ATOM 0 HG22 VAL A 29 -9.992 -2.145 7.215 1.00 0.25 H new ATOM 0 HG23 VAL A 29 -8.549 -2.935 6.537 1.00 0.25 H new ATOM 447 N MET A 30 -9.746 0.417 2.936 1.00 0.08 N ATOM 448 CA MET A 30 -9.411 1.448 1.922 1.00 0.10 C ATOM 449 C MET A 30 -9.348 2.838 2.538 1.00 0.06 C ATOM 450 O MET A 30 -8.592 3.673 2.084 1.00 0.08 O ATOM 451 CB MET A 30 -10.496 1.443 0.835 1.00 0.14 C ATOM 452 CG MET A 30 -9.832 1.461 -0.544 1.00 0.57 C ATOM 453 SD MET A 30 -10.924 1.534 -1.989 1.00 0.73 S ATOM 454 CE MET A 30 -10.940 -0.238 -2.362 1.00 0.79 C ATOM 0 H MET A 30 -10.669 -0.006 2.837 1.00 0.08 H new ATOM 0 HA MET A 30 -8.432 1.211 1.504 1.00 0.10 H new ATOM 0 HB2 MET A 30 -11.125 0.558 0.937 1.00 0.14 H new ATOM 0 HB3 MET A 30 -11.146 2.311 0.950 1.00 0.14 H new ATOM 0 HG2 MET A 30 -9.161 2.319 -0.584 1.00 0.57 H new ATOM 0 HG3 MET A 30 -9.214 0.568 -0.633 1.00 0.57 H new ATOM 0 HE1 MET A 30 -11.566 -0.420 -3.235 1.00 0.79 H new ATOM 0 HE2 MET A 30 -9.924 -0.576 -2.567 1.00 0.79 H new ATOM 0 HE3 MET A 30 -11.339 -0.786 -1.508 1.00 0.79 H new ATOM 464 N ASP A 31 -10.128 3.081 3.562 1.00 0.07 N ATOM 465 CA ASP A 31 -10.071 4.433 4.166 1.00 0.12 C ATOM 466 C ASP A 31 -10.819 4.498 5.485 1.00 0.16 C ATOM 467 O ASP A 31 -12.004 4.767 5.510 1.00 0.26 O ATOM 468 CB ASP A 31 -10.733 5.422 3.197 1.00 0.12 C ATOM 469 CG ASP A 31 -10.479 6.851 3.683 1.00 0.26 C ATOM 470 OD1 ASP A 31 -9.649 6.982 4.566 1.00 1.59 O ATOM 471 OD2 ASP A 31 -11.133 7.728 3.145 1.00 1.64 O ATOM 0 H ASP A 31 -10.779 2.422 3.989 1.00 0.07 H new ATOM 0 HA ASP A 31 -9.025 4.678 4.351 1.00 0.12 H new ATOM 0 HB2 ASP A 31 -10.330 5.290 2.193 1.00 0.12 H new ATOM 0 HB3 ASP A 31 -11.804 5.230 3.139 1.00 0.12 H new ATOM 476 N ASN A 32 -10.129 4.248 6.565 1.00 0.11 N ATOM 477 CA ASN A 32 -10.828 4.306 7.866 1.00 0.15 C ATOM 478 C ASN A 32 -11.591 5.625 7.944 1.00 0.23 C ATOM 479 O ASN A 32 -11.005 6.667 8.156 1.00 0.22 O ATOM 480 CB ASN A 32 -9.787 4.238 8.993 1.00 0.20 C ATOM 481 CG ASN A 32 -8.534 5.008 8.573 1.00 0.19 C ATOM 482 OD1 ASN A 32 -7.563 4.361 7.989 1.00 1.17 O flip ATOM 483 ND2 ASN A 32 -8.427 6.202 8.771 1.00 1.59 N flip ATOM 0 H ASN A 32 -9.137 4.012 6.598 1.00 0.11 H new ATOM 0 HA ASN A 32 -11.523 3.472 7.968 1.00 0.15 H new ATOM 0 HB2 ASN A 32 -10.198 4.662 9.909 1.00 0.20 H new ATOM 0 HB3 ASN A 32 -9.534 3.200 9.208 1.00 0.20 H new ATOM 0 HD21 ASN A 32 -9.183 6.713 9.227 1.00 1.59 H new ATOM 0 HD22 ASN A 32 -7.581 6.693 8.481 1.00 1.59 H new ATOM 490 N SER A 33 -12.884 5.552 7.772 1.00 0.33 N ATOM 491 CA SER A 33 -13.694 6.798 7.827 1.00 0.45 C ATOM 492 C SER A 33 -14.290 7.075 9.199 1.00 0.54 C ATOM 493 O SER A 33 -14.367 8.217 9.610 1.00 1.25 O ATOM 494 CB SER A 33 -14.839 6.661 6.814 1.00 0.51 C ATOM 495 OG SER A 33 -14.231 6.048 5.687 1.00 1.72 O ATOM 0 H SER A 33 -13.407 4.694 7.598 1.00 0.33 H new ATOM 0 HA SER A 33 -13.030 7.632 7.598 1.00 0.45 H new ATOM 0 HB2 SER A 33 -15.651 6.051 7.210 1.00 0.51 H new ATOM 0 HB3 SER A 33 -15.264 7.632 6.559 1.00 0.51 H new ATOM 0 HG SER A 33 -13.266 5.972 5.837 1.00 1.72 H new ATOM 501 N ASP A 34 -14.702 6.039 9.880 1.00 0.50 N ATOM 502 CA ASP A 34 -15.299 6.242 11.228 1.00 0.45 C ATOM 503 C ASP A 34 -14.570 5.416 12.295 1.00 0.33 C ATOM 504 O ASP A 34 -13.869 4.474 11.988 1.00 0.28 O ATOM 505 CB ASP A 34 -16.766 5.781 11.177 1.00 0.42 C ATOM 506 CG ASP A 34 -17.662 6.994 10.918 1.00 0.62 C ATOM 507 OD1 ASP A 34 -17.747 7.364 9.759 1.00 0.63 O ATOM 508 OD2 ASP A 34 -18.210 7.483 11.892 1.00 1.18 O ATOM 0 H ASP A 34 -14.651 5.071 9.564 1.00 0.50 H new ATOM 0 HA ASP A 34 -15.216 7.296 11.491 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -16.900 5.039 10.390 1.00 0.42 H new ATOM 0 HB3 ASP A 34 -17.043 5.302 12.116 1.00 0.42 H new ATOM 513 N PRO A 35 -14.736 5.806 13.538 1.00 0.33 N ATOM 514 CA PRO A 35 -14.098 5.102 14.662 1.00 0.21 C ATOM 515 C PRO A 35 -14.496 3.628 14.701 1.00 0.17 C ATOM 516 O PRO A 35 -13.684 2.758 14.465 1.00 0.16 O ATOM 517 CB PRO A 35 -14.655 5.804 15.914 1.00 0.18 C ATOM 518 CG PRO A 35 -15.716 6.826 15.434 1.00 0.41 C ATOM 519 CD PRO A 35 -15.529 6.990 13.934 1.00 0.46 C ATOM 0 HA PRO A 35 -13.011 5.134 14.585 1.00 0.21 H new ATOM 0 HB2 PRO A 35 -15.100 5.079 16.595 1.00 0.18 H new ATOM 0 HB3 PRO A 35 -13.857 6.306 16.460 1.00 0.18 H new ATOM 0 HG2 PRO A 35 -16.722 6.473 15.661 1.00 0.41 H new ATOM 0 HG3 PRO A 35 -15.591 7.781 15.945 1.00 0.41 H new ATOM 0 HD2 PRO A 35 -16.486 7.021 13.414 1.00 0.46 H new ATOM 0 HD3 PRO A 35 -15.007 7.917 13.696 1.00 0.46 H new ATOM 527 N ASN A 36 -15.744 3.383 14.996 1.00 0.18 N ATOM 528 CA ASN A 36 -16.219 1.977 15.060 1.00 0.16 C ATOM 529 C ASN A 36 -16.761 1.517 13.706 1.00 0.13 C ATOM 530 O ASN A 36 -17.399 0.488 13.603 1.00 0.24 O ATOM 531 CB ASN A 36 -17.332 1.890 16.112 1.00 0.24 C ATOM 532 CG ASN A 36 -17.479 0.434 16.563 1.00 0.80 C ATOM 533 OD1 ASN A 36 -17.031 0.057 17.627 1.00 2.64 O ATOM 534 ND2 ASN A 36 -18.098 -0.415 15.786 1.00 0.84 N ATOM 0 H ASN A 36 -16.449 4.093 15.194 1.00 0.18 H new ATOM 0 HA ASN A 36 -15.384 1.330 15.327 1.00 0.16 H new ATOM 0 HB2 ASN A 36 -17.095 2.526 16.965 1.00 0.24 H new ATOM 0 HB3 ASN A 36 -18.272 2.252 15.696 1.00 0.24 H new ATOM 0 HD21 ASN A 36 -18.203 -1.388 16.074 1.00 0.84 H new ATOM 0 HD22 ASN A 36 -18.477 -0.105 14.891 1.00 0.84 H new ATOM 541 N TRP A 37 -16.487 2.291 12.688 1.00 0.16 N ATOM 542 CA TRP A 37 -16.961 1.933 11.336 1.00 0.13 C ATOM 543 C TRP A 37 -15.920 2.376 10.319 1.00 0.09 C ATOM 544 O TRP A 37 -15.289 3.391 10.493 1.00 0.17 O ATOM 545 CB TRP A 37 -18.284 2.633 11.036 1.00 0.24 C ATOM 546 CG TRP A 37 -19.414 1.765 11.573 1.00 0.29 C ATOM 547 CD1 TRP A 37 -19.803 1.773 12.846 1.00 0.37 C ATOM 548 CD2 TRP A 37 -20.149 0.909 10.870 1.00 0.27 C ATOM 549 NE1 TRP A 37 -20.808 0.898 12.876 1.00 0.40 N ATOM 550 CE2 TRP A 37 -21.090 0.312 11.691 1.00 0.34 C ATOM 551 CE3 TRP A 37 -20.066 0.540 9.545 1.00 0.22 C ATOM 552 CZ2 TRP A 37 -21.944 -0.642 11.190 1.00 0.32 C ATOM 553 CZ3 TRP A 37 -20.920 -0.427 9.047 1.00 0.22 C ATOM 554 CH2 TRP A 37 -21.861 -1.014 9.869 1.00 0.24 C ATOM 0 H TRP A 37 -15.952 3.158 12.744 1.00 0.16 H new ATOM 0 HA TRP A 37 -17.112 0.855 11.281 1.00 0.13 H new ATOM 0 HB2 TRP A 37 -18.307 3.618 11.502 1.00 0.24 H new ATOM 0 HB3 TRP A 37 -18.399 2.785 9.963 1.00 0.24 H new ATOM 0 HD1 TRP A 37 -19.399 2.353 13.663 1.00 0.37 H new ATOM 0 HE1 TRP A 37 -21.325 0.686 13.729 1.00 0.40 H new ATOM 0 HE3 TRP A 37 -19.337 1.004 8.898 1.00 0.22 H new ATOM 0 HZ2 TRP A 37 -22.680 -1.099 11.834 1.00 0.32 H new ATOM 0 HZ3 TRP A 37 -20.851 -0.724 8.011 1.00 0.22 H new ATOM 0 HH2 TRP A 37 -22.531 -1.764 9.475 1.00 0.24 H new ATOM 565 N TRP A 38 -15.761 1.618 9.284 1.00 0.10 N ATOM 566 CA TRP A 38 -14.754 1.994 8.248 1.00 0.10 C ATOM 567 C TRP A 38 -15.220 1.624 6.844 1.00 0.11 C ATOM 568 O TRP A 38 -16.225 0.967 6.682 1.00 0.20 O ATOM 569 CB TRP A 38 -13.489 1.190 8.516 1.00 0.08 C ATOM 570 CG TRP A 38 -12.634 1.789 9.653 1.00 0.12 C ATOM 571 CD1 TRP A 38 -12.655 3.062 10.128 1.00 0.19 C ATOM 572 CD2 TRP A 38 -11.705 1.099 10.293 1.00 0.12 C ATOM 573 NE1 TRP A 38 -11.697 3.057 11.061 1.00 0.21 N ATOM 574 CE2 TRP A 38 -11.055 1.876 11.223 1.00 0.17 C ATOM 575 CE3 TRP A 38 -11.375 -0.223 10.132 1.00 0.13 C ATOM 576 CZ2 TRP A 38 -10.058 1.323 11.996 1.00 0.19 C ATOM 577 CZ3 TRP A 38 -10.380 -0.780 10.904 1.00 0.19 C ATOM 578 CH2 TRP A 38 -9.722 -0.007 11.837 1.00 0.20 C ATOM 0 H TRP A 38 -16.277 0.757 9.102 1.00 0.10 H new ATOM 0 HA TRP A 38 -14.597 3.071 8.301 1.00 0.10 H new ATOM 0 HB2 TRP A 38 -13.761 0.166 8.772 1.00 0.08 H new ATOM 0 HB3 TRP A 38 -12.893 1.143 7.605 1.00 0.08 H new ATOM 0 HD1 TRP A 38 -13.292 3.880 9.825 1.00 0.19 H new ATOM 0 HE1 TRP A 38 -11.466 3.884 11.611 1.00 0.21 H new ATOM 0 HE3 TRP A 38 -11.894 -0.825 9.401 1.00 0.13 H new ATOM 0 HZ2 TRP A 38 -9.540 1.928 12.725 1.00 0.19 H new ATOM 0 HZ3 TRP A 38 -10.116 -1.820 10.779 1.00 0.19 H new ATOM 0 HH2 TRP A 38 -8.942 -0.442 12.445 1.00 0.20 H new ATOM 589 N LYS A 39 -14.461 2.050 5.858 1.00 0.17 N ATOM 590 CA LYS A 39 -14.822 1.742 4.451 1.00 0.18 C ATOM 591 C LYS A 39 -13.726 0.849 3.910 1.00 0.14 C ATOM 592 O LYS A 39 -12.569 1.218 3.939 1.00 0.22 O ATOM 593 CB LYS A 39 -14.871 3.047 3.643 1.00 0.27 C ATOM 594 CG LYS A 39 -14.853 2.718 2.147 1.00 0.36 C ATOM 595 CD LYS A 39 -15.508 3.868 1.376 1.00 0.30 C ATOM 596 CE LYS A 39 -17.009 3.592 1.245 1.00 0.30 C ATOM 597 NZ LYS A 39 -17.756 4.864 1.035 1.00 0.39 N ATOM 0 H LYS A 39 -13.608 2.597 5.976 1.00 0.17 H new ATOM 0 HA LYS A 39 -15.795 1.256 4.384 1.00 0.18 H new ATOM 0 HB2 LYS A 39 -15.771 3.609 3.893 1.00 0.27 H new ATOM 0 HB3 LYS A 39 -14.020 3.678 3.898 1.00 0.27 H new ATOM 0 HG2 LYS A 39 -13.828 2.572 1.806 1.00 0.36 H new ATOM 0 HG3 LYS A 39 -15.387 1.787 1.960 1.00 0.36 H new ATOM 0 HD2 LYS A 39 -15.343 4.812 1.896 1.00 0.30 H new ATOM 0 HD3 LYS A 39 -15.056 3.965 0.389 1.00 0.30 H new ATOM 0 HE2 LYS A 39 -17.189 2.915 0.410 1.00 0.30 H new ATOM 0 HE3 LYS A 39 -17.373 3.093 2.143 1.00 0.30 H new ATOM 0 HZ1 LYS A 39 -18.772 4.660 0.948 1.00 0.39 H new ATOM 0 HZ2 LYS A 39 -17.598 5.497 1.845 1.00 0.39 H new ATOM 0 HZ3 LYS A 39 -17.420 5.324 0.165 1.00 0.39 H new ATOM 611 N GLY A 40 -14.085 -0.303 3.424 1.00 0.11 N ATOM 612 CA GLY A 40 -13.047 -1.187 2.905 1.00 0.08 C ATOM 613 C GLY A 40 -13.628 -2.021 1.804 1.00 0.04 C ATOM 614 O GLY A 40 -14.507 -1.587 1.090 1.00 0.04 O ATOM 0 H GLY A 40 -15.041 -0.655 3.370 1.00 0.11 H new ATOM 0 HA2 GLY A 40 -12.206 -0.603 2.532 1.00 0.08 H new ATOM 0 HA3 GLY A 40 -12.663 -1.826 3.700 1.00 0.08 H new ATOM 618 N ALA A 41 -13.133 -3.202 1.683 1.00 0.04 N ATOM 619 CA ALA A 41 -13.659 -4.067 0.620 1.00 0.07 C ATOM 620 C ALA A 41 -13.267 -5.512 0.822 1.00 0.09 C ATOM 621 O ALA A 41 -12.400 -5.818 1.615 1.00 0.24 O ATOM 622 CB ALA A 41 -13.082 -3.547 -0.683 1.00 0.08 C ATOM 0 H ALA A 41 -12.397 -3.603 2.265 1.00 0.04 H new ATOM 0 HA ALA A 41 -14.749 -4.040 0.621 1.00 0.07 H new ATOM 0 HB1 ALA A 41 -13.443 -4.158 -1.510 1.00 0.08 H new ATOM 0 HB2 ALA A 41 -13.394 -2.513 -0.832 1.00 0.08 H new ATOM 0 HB3 ALA A 41 -11.994 -3.596 -0.644 1.00 0.08 H new ATOM 628 N CYS A 42 -13.916 -6.389 0.111 1.00 0.09 N ATOM 629 CA CYS A 42 -13.538 -7.818 0.306 1.00 0.13 C ATOM 630 C CYS A 42 -13.972 -8.750 -0.830 1.00 0.26 C ATOM 631 O CYS A 42 -13.406 -8.727 -1.903 1.00 0.12 O ATOM 632 CB CYS A 42 -14.196 -8.281 1.605 1.00 0.18 C ATOM 633 SG CYS A 42 -14.114 -10.044 2.012 1.00 0.28 S ATOM 0 H CYS A 42 -14.656 -6.196 -0.565 1.00 0.09 H new ATOM 0 HA CYS A 42 -12.450 -7.871 0.331 1.00 0.13 H new ATOM 0 HB2 CYS A 42 -13.742 -7.726 2.426 1.00 0.18 H new ATOM 0 HB3 CYS A 42 -15.247 -7.994 1.569 1.00 0.18 H new ATOM 0 HG CYS A 42 -12.909 -10.483 1.800 1.00 0.28 H new ATOM 639 N HIS A 43 -14.962 -9.565 -0.542 1.00 0.75 N ATOM 640 CA HIS A 43 -15.490 -10.537 -1.547 1.00 0.96 C ATOM 641 C HIS A 43 -15.286 -10.082 -2.988 1.00 1.33 C ATOM 642 O HIS A 43 -15.007 -10.884 -3.857 1.00 3.08 O ATOM 643 CB HIS A 43 -16.991 -10.716 -1.301 1.00 0.67 C ATOM 644 CG HIS A 43 -17.593 -9.400 -0.801 1.00 0.54 C ATOM 645 ND1 HIS A 43 -18.243 -8.578 -1.514 1.00 0.67 N ATOM 646 CD2 HIS A 43 -17.599 -8.853 0.469 1.00 0.37 C ATOM 647 CE1 HIS A 43 -18.650 -7.591 -0.806 1.00 0.65 C ATOM 648 NE2 HIS A 43 -18.277 -7.695 0.458 1.00 0.46 N ATOM 0 H HIS A 43 -15.432 -9.595 0.363 1.00 0.75 H new ATOM 0 HA HIS A 43 -14.938 -11.468 -1.422 1.00 0.96 H new ATOM 0 HB2 HIS A 43 -17.486 -11.027 -2.221 1.00 0.67 H new ATOM 0 HB3 HIS A 43 -17.157 -11.505 -0.568 1.00 0.67 H new ATOM 0 HD1 HIS A 43 -18.418 -8.687 -2.513 1.00 0.67 H new ATOM 0 HD2 HIS A 43 -17.130 -9.291 1.337 1.00 0.37 H new ATOM 0 HE1 HIS A 43 -19.231 -6.769 -1.197 1.00 0.65 H new ATOM 656 N GLY A 44 -15.433 -8.815 -3.222 1.00 0.88 N ATOM 657 CA GLY A 44 -15.247 -8.311 -4.607 1.00 0.75 C ATOM 658 C GLY A 44 -15.883 -6.935 -4.750 1.00 0.36 C ATOM 659 O GLY A 44 -16.141 -6.476 -5.844 1.00 0.34 O ATOM 0 H GLY A 44 -15.671 -8.111 -2.524 1.00 0.88 H new ATOM 0 HA2 GLY A 44 -14.184 -8.256 -4.843 1.00 0.75 H new ATOM 0 HA3 GLY A 44 -15.696 -9.004 -5.318 1.00 0.75 H new ATOM 663 N GLN A 45 -16.123 -6.305 -3.637 1.00 0.20 N ATOM 664 CA GLN A 45 -16.743 -4.960 -3.688 1.00 0.29 C ATOM 665 C GLN A 45 -16.459 -4.202 -2.403 1.00 0.18 C ATOM 666 O GLN A 45 -16.103 -4.791 -1.401 1.00 0.11 O ATOM 667 CB GLN A 45 -18.255 -5.137 -3.820 1.00 0.63 C ATOM 668 CG GLN A 45 -18.882 -3.884 -4.444 1.00 1.22 C ATOM 669 CD GLN A 45 -20.163 -3.532 -3.682 1.00 2.30 C ATOM 670 OE1 GLN A 45 -20.245 -2.514 -3.025 1.00 4.16 O ATOM 671 NE2 GLN A 45 -21.183 -4.345 -3.745 1.00 1.71 N ATOM 0 H GLN A 45 -15.918 -6.661 -2.703 1.00 0.20 H new ATOM 0 HA GLN A 45 -16.335 -4.403 -4.531 1.00 0.29 H new ATOM 0 HB2 GLN A 45 -18.474 -6.008 -4.437 1.00 0.63 H new ATOM 0 HB3 GLN A 45 -18.694 -5.323 -2.840 1.00 0.63 H new ATOM 0 HG2 GLN A 45 -18.179 -3.052 -4.403 1.00 1.22 H new ATOM 0 HG3 GLN A 45 -19.107 -4.060 -5.496 1.00 1.22 H new ATOM 0 HE21 GLN A 45 -21.119 -5.201 -4.295 1.00 1.71 H new ATOM 0 HE22 GLN A 45 -22.043 -4.124 -3.244 1.00 1.71 H new ATOM 680 N THR A 46 -16.625 -2.913 -2.447 1.00 0.18 N ATOM 681 CA THR A 46 -16.369 -2.116 -1.240 1.00 0.18 C ATOM 682 C THR A 46 -17.654 -1.858 -0.461 1.00 0.14 C ATOM 683 O THR A 46 -18.697 -2.407 -0.754 1.00 0.08 O ATOM 684 CB THR A 46 -15.828 -0.767 -1.676 1.00 0.29 C ATOM 685 OG1 THR A 46 -16.695 -0.325 -2.703 1.00 0.38 O ATOM 686 CG2 THR A 46 -14.469 -0.894 -2.352 1.00 0.26 C ATOM 0 H THR A 46 -16.926 -2.386 -3.267 1.00 0.18 H new ATOM 0 HA THR A 46 -15.670 -2.662 -0.607 1.00 0.18 H new ATOM 0 HB THR A 46 -15.752 -0.116 -0.805 1.00 0.29 H new ATOM 0 HG1 THR A 46 -16.397 0.550 -3.028 1.00 0.38 H new ATOM 0 HG21 THR A 46 -14.117 0.094 -2.649 1.00 0.26 H new ATOM 0 HG22 THR A 46 -13.757 -1.339 -1.657 1.00 0.26 H new ATOM 0 HG23 THR A 46 -14.559 -1.527 -3.234 1.00 0.26 H new ATOM 694 N GLY A 47 -17.534 -1.011 0.518 1.00 0.19 N ATOM 695 CA GLY A 47 -18.716 -0.665 1.361 1.00 0.20 C ATOM 696 C GLY A 47 -18.277 -0.349 2.791 1.00 0.21 C ATOM 697 O GLY A 47 -17.099 -0.241 3.068 1.00 0.22 O ATOM 0 H GLY A 47 -16.667 -0.540 0.775 1.00 0.19 H new ATOM 0 HA2 GLY A 47 -19.235 0.193 0.935 1.00 0.20 H new ATOM 0 HA3 GLY A 47 -19.423 -1.495 1.366 1.00 0.20 H new ATOM 701 N MET A 48 -19.235 -0.212 3.668 1.00 0.22 N ATOM 702 CA MET A 48 -18.903 0.097 5.083 1.00 0.21 C ATOM 703 C MET A 48 -19.084 -1.133 5.960 1.00 0.22 C ATOM 704 O MET A 48 -19.985 -1.919 5.758 1.00 0.24 O ATOM 705 CB MET A 48 -19.858 1.189 5.571 1.00 0.20 C ATOM 706 CG MET A 48 -19.797 2.375 4.604 1.00 0.27 C ATOM 707 SD MET A 48 -20.380 3.975 5.218 1.00 0.25 S ATOM 708 CE MET A 48 -18.850 4.482 6.045 1.00 0.36 C ATOM 0 H MET A 48 -20.230 -0.301 3.464 1.00 0.22 H new ATOM 0 HA MET A 48 -17.865 0.423 5.144 1.00 0.21 H new ATOM 0 HB2 MET A 48 -20.875 0.802 5.627 1.00 0.20 H new ATOM 0 HB3 MET A 48 -19.582 1.508 6.576 1.00 0.20 H new ATOM 0 HG2 MET A 48 -18.763 2.494 4.280 1.00 0.27 H new ATOM 0 HG3 MET A 48 -20.381 2.120 3.719 1.00 0.27 H new ATOM 0 HE1 MET A 48 -18.990 5.462 6.501 1.00 0.36 H new ATOM 0 HE2 MET A 48 -18.596 3.756 6.817 1.00 0.36 H new ATOM 0 HE3 MET A 48 -18.042 4.534 5.315 1.00 0.36 H new ATOM 718 N PHE A 49 -18.220 -1.275 6.921 1.00 0.20 N ATOM 719 CA PHE A 49 -18.316 -2.441 7.827 1.00 0.21 C ATOM 720 C PHE A 49 -17.827 -2.031 9.219 1.00 0.17 C ATOM 721 O PHE A 49 -16.934 -1.214 9.326 1.00 0.17 O ATOM 722 CB PHE A 49 -17.400 -3.558 7.302 1.00 0.23 C ATOM 723 CG PHE A 49 -15.950 -3.070 7.327 1.00 0.21 C ATOM 724 CD1 PHE A 49 -15.546 -2.053 6.484 1.00 0.21 C ATOM 725 CD2 PHE A 49 -15.036 -3.586 8.233 1.00 0.21 C ATOM 726 CE1 PHE A 49 -14.267 -1.560 6.557 1.00 0.20 C ATOM 727 CE2 PHE A 49 -13.777 -3.078 8.301 1.00 0.21 C ATOM 728 CZ PHE A 49 -13.384 -2.079 7.468 1.00 0.20 C ATOM 0 H PHE A 49 -17.452 -0.633 7.116 1.00 0.20 H new ATOM 0 HA PHE A 49 -19.348 -2.788 7.874 1.00 0.21 H new ATOM 0 HB2 PHE A 49 -17.507 -4.452 7.917 1.00 0.23 H new ATOM 0 HB3 PHE A 49 -17.687 -3.833 6.287 1.00 0.23 H new ATOM 0 HD1 PHE A 49 -16.240 -1.644 5.764 1.00 0.21 H new ATOM 0 HD2 PHE A 49 -15.326 -4.395 8.887 1.00 0.21 H new ATOM 0 HE1 PHE A 49 -13.957 -0.764 5.897 1.00 0.20 H new ATOM 0 HE2 PHE A 49 -13.081 -3.473 9.026 1.00 0.21 H new ATOM 0 HZ PHE A 49 -12.376 -1.694 7.524 1.00 0.20 H new ATOM 738 N PRO A 50 -18.401 -2.578 10.269 1.00 0.15 N ATOM 739 CA PRO A 50 -17.958 -2.214 11.615 1.00 0.13 C ATOM 740 C PRO A 50 -16.469 -2.509 11.785 1.00 0.07 C ATOM 741 O PRO A 50 -16.011 -3.600 11.523 1.00 0.15 O ATOM 742 CB PRO A 50 -18.797 -3.086 12.558 1.00 0.19 C ATOM 743 CG PRO A 50 -19.799 -3.887 11.686 1.00 0.19 C ATOM 744 CD PRO A 50 -19.501 -3.565 10.220 1.00 0.19 C ATOM 0 HA PRO A 50 -18.090 -1.151 11.819 1.00 0.13 H new ATOM 0 HB2 PRO A 50 -18.157 -3.762 13.125 1.00 0.19 H new ATOM 0 HB3 PRO A 50 -19.328 -2.467 13.281 1.00 0.19 H new ATOM 0 HG2 PRO A 50 -19.697 -4.956 11.871 1.00 0.19 H new ATOM 0 HG3 PRO A 50 -20.825 -3.617 11.936 1.00 0.19 H new ATOM 0 HD2 PRO A 50 -19.207 -4.459 9.670 1.00 0.19 H new ATOM 0 HD3 PRO A 50 -20.378 -3.156 9.718 1.00 0.19 H new ATOM 752 N ARG A 51 -15.746 -1.513 12.209 1.00 0.07 N ATOM 753 CA ARG A 51 -14.284 -1.685 12.409 1.00 0.09 C ATOM 754 C ARG A 51 -13.996 -2.765 13.451 1.00 0.13 C ATOM 755 O ARG A 51 -13.059 -3.523 13.320 1.00 0.44 O ATOM 756 CB ARG A 51 -13.747 -0.309 12.871 1.00 0.19 C ATOM 757 CG ARG A 51 -12.972 -0.373 14.206 1.00 0.92 C ATOM 758 CD ARG A 51 -11.673 -1.166 14.054 1.00 1.18 C ATOM 759 NE ARG A 51 -11.557 -2.120 15.193 1.00 2.54 N ATOM 760 CZ ARG A 51 -11.567 -1.651 16.414 1.00 1.91 C ATOM 761 NH1 ARG A 51 -11.484 -0.360 16.594 1.00 2.13 N ATOM 762 NH2 ARG A 51 -11.664 -2.485 17.415 1.00 2.22 N ATOM 0 H ARG A 51 -16.107 -0.584 12.426 1.00 0.07 H new ATOM 0 HA ARG A 51 -13.796 -2.009 11.490 1.00 0.09 H new ATOM 0 HB2 ARG A 51 -13.094 0.096 12.098 1.00 0.19 H new ATOM 0 HB3 ARG A 51 -14.583 0.383 12.977 1.00 0.19 H new ATOM 0 HG2 ARG A 51 -12.747 0.637 14.547 1.00 0.92 H new ATOM 0 HG3 ARG A 51 -13.596 -0.836 14.970 1.00 0.92 H new ATOM 0 HD2 ARG A 51 -11.669 -1.706 13.107 1.00 1.18 H new ATOM 0 HD3 ARG A 51 -10.818 -0.490 14.039 1.00 1.18 H new ATOM 0 HE ARG A 51 -11.471 -3.122 15.023 1.00 2.54 H new ATOM 0 HH11 ARG A 51 -11.413 0.264 15.790 1.00 2.13 H new ATOM 0 HH12 ARG A 51 -11.490 0.025 17.539 1.00 2.13 H new ATOM 0 HH21 ARG A 51 -11.731 -3.487 17.239 1.00 2.22 H new ATOM 0 HH22 ARG A 51 -11.673 -2.134 18.373 1.00 2.22 H new ATOM 776 N ASN A 52 -14.822 -2.838 14.453 1.00 0.18 N ATOM 777 CA ASN A 52 -14.594 -3.866 15.504 1.00 0.13 C ATOM 778 C ASN A 52 -14.957 -5.272 15.040 1.00 0.10 C ATOM 779 O ASN A 52 -14.778 -6.229 15.769 1.00 0.16 O ATOM 780 CB ASN A 52 -15.437 -3.490 16.733 1.00 0.15 C ATOM 781 CG ASN A 52 -16.259 -4.695 17.201 1.00 2.06 C ATOM 782 OD1 ASN A 52 -15.697 -5.582 17.975 1.00 4.11 O flip ATOM 783 ND2 ASN A 52 -17.417 -4.839 16.864 1.00 1.76 N flip ATOM 0 H ASN A 52 -15.636 -2.239 14.591 1.00 0.18 H new ATOM 0 HA ASN A 52 -13.531 -3.881 15.743 1.00 0.13 H new ATOM 0 HB2 ASN A 52 -14.786 -3.150 17.539 1.00 0.15 H new ATOM 0 HB3 ASN A 52 -16.101 -2.661 16.488 1.00 0.15 H new ATOM 0 HD21 ASN A 52 -17.862 -4.149 16.259 1.00 1.76 H new ATOM 0 HD22 ASN A 52 -17.945 -5.650 17.186 1.00 1.76 H new ATOM 790 N TYR A 53 -15.417 -5.384 13.833 1.00 0.12 N ATOM 791 CA TYR A 53 -15.786 -6.733 13.332 1.00 0.13 C ATOM 792 C TYR A 53 -14.611 -7.355 12.591 1.00 0.11 C ATOM 793 O TYR A 53 -14.732 -8.406 11.994 1.00 0.15 O ATOM 794 CB TYR A 53 -16.978 -6.608 12.381 1.00 0.16 C ATOM 795 CG TYR A 53 -18.234 -7.080 13.098 1.00 0.15 C ATOM 796 CD1 TYR A 53 -18.678 -6.441 14.236 1.00 0.12 C ATOM 797 CD2 TYR A 53 -18.935 -8.164 12.620 1.00 0.20 C ATOM 798 CE1 TYR A 53 -19.808 -6.883 14.888 1.00 0.10 C ATOM 799 CE2 TYR A 53 -20.061 -8.606 13.268 1.00 0.18 C ATOM 800 CZ TYR A 53 -20.510 -7.972 14.409 1.00 0.13 C ATOM 801 OH TYR A 53 -21.634 -8.425 15.070 1.00 0.11 O ATOM 0 H TYR A 53 -15.553 -4.614 13.178 1.00 0.12 H new ATOM 0 HA TYR A 53 -16.050 -7.369 14.177 1.00 0.13 H new ATOM 0 HB2 TYR A 53 -17.095 -5.574 12.058 1.00 0.16 H new ATOM 0 HB3 TYR A 53 -16.809 -7.205 11.485 1.00 0.16 H new ATOM 0 HD1 TYR A 53 -18.136 -5.589 14.619 1.00 0.12 H new ATOM 0 HD2 TYR A 53 -18.596 -8.670 11.728 1.00 0.20 H new ATOM 0 HE1 TYR A 53 -20.147 -6.375 15.779 1.00 0.10 H new ATOM 0 HE2 TYR A 53 -20.601 -9.458 12.882 1.00 0.18 H new ATOM 0 HH TYR A 53 -22.004 -9.198 14.595 1.00 0.11 H new ATOM 811 N VAL A 54 -13.493 -6.679 12.642 1.00 0.07 N ATOM 812 CA VAL A 54 -12.274 -7.192 11.954 1.00 0.08 C ATOM 813 C VAL A 54 -11.068 -7.077 12.883 1.00 0.09 C ATOM 814 O VAL A 54 -11.158 -6.479 13.937 1.00 0.08 O ATOM 815 CB VAL A 54 -11.995 -6.344 10.721 1.00 0.08 C ATOM 816 CG1 VAL A 54 -13.060 -6.619 9.653 1.00 0.10 C ATOM 817 CG2 VAL A 54 -11.998 -4.860 11.088 1.00 0.09 C ATOM 0 H VAL A 54 -13.373 -5.792 13.132 1.00 0.07 H new ATOM 0 HA VAL A 54 -12.440 -8.233 11.677 1.00 0.08 H new ATOM 0 HB VAL A 54 -11.013 -6.605 10.327 1.00 0.08 H new ATOM 0 HG11 VAL A 54 -12.857 -6.010 8.772 1.00 0.10 H new ATOM 0 HG12 VAL A 54 -13.036 -7.674 9.379 1.00 0.10 H new ATOM 0 HG13 VAL A 54 -14.045 -6.369 10.048 1.00 0.10 H new ATOM 0 HG21 VAL A 54 -11.797 -4.265 10.197 1.00 0.09 H new ATOM 0 HG22 VAL A 54 -12.972 -4.588 11.495 1.00 0.09 H new ATOM 0 HG23 VAL A 54 -11.227 -4.668 11.834 1.00 0.09 H new ATOM 827 N THR A 55 -9.965 -7.645 12.484 1.00 0.21 N ATOM 828 CA THR A 55 -8.755 -7.564 13.339 1.00 0.24 C ATOM 829 C THR A 55 -7.509 -7.496 12.443 1.00 0.22 C ATOM 830 O THR A 55 -7.507 -8.048 11.364 1.00 0.16 O ATOM 831 CB THR A 55 -8.710 -8.826 14.197 1.00 0.26 C ATOM 832 OG1 THR A 55 -7.336 -9.112 14.388 1.00 0.30 O ATOM 833 CG2 THR A 55 -9.254 -10.020 13.415 1.00 0.30 C ATOM 0 H THR A 55 -9.851 -8.157 11.609 1.00 0.21 H new ATOM 0 HA THR A 55 -8.782 -6.677 13.972 1.00 0.24 H new ATOM 0 HB THR A 55 -9.280 -8.673 15.113 1.00 0.26 H new ATOM 0 HG1 THR A 55 -7.243 -9.918 14.938 1.00 0.30 H new ATOM 0 HG21 THR A 55 -9.215 -10.912 14.040 1.00 0.30 H new ATOM 0 HG22 THR A 55 -10.286 -9.825 13.124 1.00 0.30 H new ATOM 0 HG23 THR A 55 -8.649 -10.176 12.522 1.00 0.30 H new ATOM 841 N PRO A 56 -6.460 -6.830 12.889 1.00 0.28 N ATOM 842 CA PRO A 56 -5.234 -6.722 12.081 1.00 0.27 C ATOM 843 C PRO A 56 -4.672 -8.096 11.711 1.00 0.23 C ATOM 844 O PRO A 56 -4.899 -9.070 12.399 1.00 0.29 O ATOM 845 CB PRO A 56 -4.240 -5.963 12.975 1.00 0.37 C ATOM 846 CG PRO A 56 -4.919 -5.734 14.346 1.00 0.43 C ATOM 847 CD PRO A 56 -6.384 -6.174 14.213 1.00 0.36 C ATOM 0 HA PRO A 56 -5.427 -6.214 11.136 1.00 0.27 H new ATOM 0 HB2 PRO A 56 -3.320 -6.535 13.095 1.00 0.37 H new ATOM 0 HB3 PRO A 56 -3.967 -5.011 12.520 1.00 0.37 H new ATOM 0 HG2 PRO A 56 -4.415 -6.307 15.124 1.00 0.43 H new ATOM 0 HG3 PRO A 56 -4.858 -4.684 14.634 1.00 0.43 H new ATOM 0 HD2 PRO A 56 -6.666 -6.860 15.012 1.00 0.36 H new ATOM 0 HD3 PRO A 56 -7.061 -5.321 14.272 1.00 0.36 H new ATOM 855 N VAL A 57 -3.944 -8.138 10.627 1.00 0.18 N ATOM 856 CA VAL A 57 -3.350 -9.428 10.179 1.00 0.18 C ATOM 857 C VAL A 57 -2.087 -9.766 10.961 1.00 0.56 C ATOM 858 O VAL A 57 -1.409 -8.891 11.463 1.00 1.50 O ATOM 859 CB VAL A 57 -2.986 -9.291 8.695 1.00 0.25 C ATOM 860 CG1 VAL A 57 -2.910 -10.680 8.056 1.00 0.41 C ATOM 861 CG2 VAL A 57 -4.064 -8.468 7.987 1.00 0.49 C ATOM 0 H VAL A 57 -3.736 -7.335 10.034 1.00 0.18 H new ATOM 0 HA VAL A 57 -4.075 -10.225 10.345 1.00 0.18 H new ATOM 0 HB VAL A 57 -2.020 -8.794 8.601 1.00 0.25 H new ATOM 0 HG11 VAL A 57 -2.651 -10.582 7.002 1.00 0.41 H new ATOM 0 HG12 VAL A 57 -2.148 -11.272 8.563 1.00 0.41 H new ATOM 0 HG13 VAL A 57 -3.876 -11.176 8.148 1.00 0.41 H new ATOM 0 HG21 VAL A 57 -3.810 -8.367 6.932 1.00 0.49 H new ATOM 0 HG22 VAL A 57 -5.027 -8.970 8.083 1.00 0.49 H new ATOM 0 HG23 VAL A 57 -4.124 -7.479 8.442 1.00 0.49 H new ATOM 871 N ASN A 58 -1.798 -11.036 11.042 1.00 2.88 N ATOM 872 CA ASN A 58 -0.585 -11.461 11.785 1.00 3.41 C ATOM 873 C ASN A 58 0.657 -11.260 10.925 1.00 3.87 C ATOM 874 O ASN A 58 0.569 -11.147 9.718 1.00 5.17 O ATOM 875 CB ASN A 58 -0.714 -12.950 12.122 1.00 6.22 C ATOM 876 CG ASN A 58 -2.175 -13.273 12.436 1.00 7.94 C ATOM 877 OD1 ASN A 58 -2.857 -14.004 11.598 1.00 9.09 O flip ATOM 878 ND2 ASN A 58 -2.709 -12.861 13.448 1.00 8.66 N flip ATOM 0 H ASN A 58 -2.346 -11.790 10.628 1.00 2.88 H new ATOM 0 HA ASN A 58 -0.492 -10.866 12.693 1.00 3.41 H new ATOM 0 HB2 ASN A 58 -0.368 -13.555 11.284 1.00 6.22 H new ATOM 0 HB3 ASN A 58 -0.083 -13.197 12.976 1.00 6.22 H new ATOM 0 HD21 ASN A 58 -2.181 -12.289 14.107 1.00 8.66 H new ATOM 0 HD22 ASN A 58 -3.685 -13.087 13.638 1.00 8.66 H new ATOM 885 N ARG A 59 1.791 -11.230 11.561 1.00 3.83 N ATOM 886 CA ARG A 59 3.048 -11.036 10.795 1.00 5.39 C ATOM 887 C ARG A 59 3.397 -12.284 9.985 1.00 7.19 C ATOM 888 O ARG A 59 4.174 -12.128 9.058 1.00 8.91 O ATOM 889 CB ARG A 59 4.185 -10.752 11.788 1.00 5.10 C ATOM 890 CG ARG A 59 3.601 -10.459 13.175 1.00 4.92 C ATOM 891 CD ARG A 59 4.698 -9.877 14.062 1.00 4.10 C ATOM 892 NE ARG A 59 4.831 -8.423 13.753 1.00 2.81 N ATOM 893 CZ ARG A 59 5.545 -7.659 14.531 1.00 2.34 C ATOM 894 NH1 ARG A 59 5.212 -7.547 15.789 1.00 2.33 N ATOM 895 NH2 ARG A 59 6.562 -7.020 14.022 1.00 2.05 N ATOM 896 OXT ARG A 59 2.863 -13.324 10.336 1.00 7.09 O ATOM 0 H ARG A 59 1.902 -11.331 12.570 1.00 3.83 H new ATOM 0 HA ARG A 59 2.915 -10.203 10.104 1.00 5.39 H new ATOM 0 HB2 ARG A 59 4.857 -11.608 11.840 1.00 5.10 H new ATOM 0 HB3 ARG A 59 4.776 -9.903 11.445 1.00 5.10 H new ATOM 0 HG2 ARG A 59 2.771 -9.758 13.094 1.00 4.92 H new ATOM 0 HG3 ARG A 59 3.204 -11.373 13.617 1.00 4.92 H new ATOM 0 HD2 ARG A 59 4.451 -10.020 15.114 1.00 4.10 H new ATOM 0 HD3 ARG A 59 5.643 -10.391 13.883 1.00 4.10 H new ATOM 0 HE ARG A 59 4.365 -8.029 12.936 1.00 2.81 H new ATOM 0 HH11 ARG A 59 4.403 -8.054 16.150 1.00 2.33 H new ATOM 0 HH12 ARG A 59 5.761 -6.953 16.411 1.00 2.33 H new ATOM 0 HH21 ARG A 59 6.786 -7.123 13.032 1.00 2.05 H new ATOM 0 HH22 ARG A 59 7.133 -6.417 14.614 1.00 2.05 H new TER 910 ARG A 59