USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 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 43 HIS : no HE2:sc= -5.92! C(o=-5.9!,f=-11!) USER MOD Set 1.2: A 45 GLN : amide:sc= 0.00298 K(o=-5.9,f=-9.8!) USER MOD Set 2.1: A 3 THR OG1 : rot -165:sc= -1.27 USER MOD Set 2.2: A 4 TYR OH : rot -81:sc= 0.0586 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -5.42! K(o=-6.6!,f=-4.5) 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 6 GLN : amide:sc= -2.35 X(o=-2.4,f=-2.5!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.09! K(o=-2.1!,f=0.33) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.774! K(o=-0.77!,f=-1.3) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 160:sc= -0.77 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0967 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -2.31! C(o=-2.3!,f=-0.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.040 0.003 -0.090 1.00 2.02 N ATOM 2 CA GLY A 1 0.557 -0.113 1.271 1.00 1.78 C ATOM 3 C GLY A 1 0.033 -1.367 1.976 1.00 1.40 C ATOM 4 O GLY A 1 0.151 -2.464 1.469 1.00 1.22 O ATOM 0 H1 GLY A 1 0.324 0.858 -0.557 1.00 2.02 H new ATOM 0 H2 GLY A 1 0.214 -0.834 -0.653 1.00 2.02 H new ATOM 0 H3 GLY A 1 -1.075 0.066 -0.011 1.00 2.02 H new ATOM 0 HA2 GLY A 1 1.644 -0.157 1.196 1.00 1.78 H new ATOM 0 HA3 GLY A 1 0.313 0.772 1.859 1.00 1.78 H new ATOM 10 N SER A 2 -0.534 -1.173 3.137 1.00 1.30 N ATOM 11 CA SER A 2 -1.073 -2.333 3.894 1.00 0.94 C ATOM 12 C SER A 2 -2.169 -1.885 4.855 1.00 0.61 C ATOM 13 O SER A 2 -1.896 -1.276 5.871 1.00 0.77 O ATOM 14 CB SER A 2 0.073 -2.950 4.706 1.00 1.17 C ATOM 15 OG SER A 2 -0.584 -3.680 5.732 1.00 2.23 O ATOM 0 H SER A 2 -0.645 -0.266 3.589 1.00 1.30 H new ATOM 0 HA SER A 2 -1.493 -3.056 3.195 1.00 0.94 H new ATOM 0 HB2 SER A 2 0.694 -3.600 4.089 1.00 1.17 H new ATOM 0 HB3 SER A 2 0.727 -2.182 5.119 1.00 1.17 H new ATOM 0 HG SER A 2 0.083 -4.113 6.304 1.00 2.23 H new ATOM 21 N THR A 3 -3.388 -2.198 4.508 1.00 0.27 N ATOM 22 CA THR A 3 -4.530 -1.806 5.379 1.00 0.16 C ATOM 23 C THR A 3 -5.500 -2.962 5.544 1.00 0.24 C ATOM 24 O THR A 3 -6.675 -2.772 5.744 1.00 0.66 O ATOM 25 CB THR A 3 -5.278 -0.653 4.696 1.00 0.35 C ATOM 26 OG1 THR A 3 -6.401 -1.251 4.079 1.00 0.36 O ATOM 27 CG2 THR A 3 -4.491 -0.103 3.514 1.00 0.48 C ATOM 0 H THR A 3 -3.641 -2.707 3.661 1.00 0.27 H new ATOM 0 HA THR A 3 -4.148 -1.515 6.358 1.00 0.16 H new ATOM 0 HB THR A 3 -5.479 0.126 5.431 1.00 0.35 H new ATOM 0 HG1 THR A 3 -6.788 -0.627 3.430 1.00 0.36 H new ATOM 0 HG21 THR A 3 -5.049 0.712 3.053 1.00 0.48 H new ATOM 0 HG22 THR A 3 -3.526 0.268 3.860 1.00 0.48 H new ATOM 0 HG23 THR A 3 -4.334 -0.895 2.782 1.00 0.48 H new ATOM 35 N TYR A 4 -4.983 -4.141 5.498 1.00 0.11 N ATOM 36 CA TYR A 4 -5.879 -5.319 5.645 1.00 0.08 C ATOM 37 C TYR A 4 -6.091 -5.762 7.094 1.00 0.09 C ATOM 38 O TYR A 4 -5.332 -5.441 7.987 1.00 0.16 O ATOM 39 CB TYR A 4 -5.264 -6.487 4.876 1.00 0.21 C ATOM 40 CG TYR A 4 -5.106 -6.103 3.403 1.00 0.31 C ATOM 41 CD1 TYR A 4 -4.039 -5.332 2.993 1.00 0.71 C ATOM 42 CD2 TYR A 4 -6.023 -6.531 2.461 1.00 0.68 C ATOM 43 CE1 TYR A 4 -3.889 -4.993 1.664 1.00 1.10 C ATOM 44 CE2 TYR A 4 -5.871 -6.192 1.132 1.00 1.08 C ATOM 45 CZ TYR A 4 -4.801 -5.422 0.723 1.00 1.23 C ATOM 46 OH TYR A 4 -4.634 -5.102 -0.608 1.00 1.70 O ATOM 0 H TYR A 4 -3.993 -4.349 5.367 1.00 0.11 H new ATOM 0 HA TYR A 4 -6.854 -5.024 5.257 1.00 0.08 H new ATOM 0 HB2 TYR A 4 -4.294 -6.746 5.301 1.00 0.21 H new ATOM 0 HB3 TYR A 4 -5.897 -7.369 4.967 1.00 0.21 H new ATOM 0 HD1 TYR A 4 -3.315 -4.991 3.718 1.00 0.71 H new ATOM 0 HD2 TYR A 4 -6.864 -7.135 2.767 1.00 0.68 H new ATOM 0 HE1 TYR A 4 -3.050 -4.386 1.358 1.00 1.10 H new ATOM 0 HE2 TYR A 4 -6.595 -6.532 0.406 1.00 1.08 H new ATOM 0 HH TYR A 4 -4.956 -4.190 -0.768 1.00 1.70 H new ATOM 56 N VAL A 5 -7.158 -6.494 7.261 1.00 0.04 N ATOM 57 CA VAL A 5 -7.552 -7.037 8.591 1.00 0.05 C ATOM 58 C VAL A 5 -8.028 -8.472 8.400 1.00 0.06 C ATOM 59 O VAL A 5 -7.807 -9.054 7.364 1.00 0.05 O ATOM 60 CB VAL A 5 -8.740 -6.239 9.104 1.00 0.05 C ATOM 61 CG1 VAL A 5 -8.394 -4.742 9.128 1.00 0.06 C ATOM 62 CG2 VAL A 5 -9.911 -6.479 8.155 1.00 0.04 C ATOM 0 H VAL A 5 -7.794 -6.746 6.504 1.00 0.04 H new ATOM 0 HA VAL A 5 -6.710 -6.984 9.282 1.00 0.05 H new ATOM 0 HB VAL A 5 -8.997 -6.552 10.116 1.00 0.05 H new ATOM 0 HG11 VAL A 5 -9.250 -4.177 9.497 1.00 0.06 H new ATOM 0 HG12 VAL A 5 -7.540 -4.576 9.785 1.00 0.06 H new ATOM 0 HG13 VAL A 5 -8.147 -4.410 8.120 1.00 0.06 H new ATOM 0 HG21 VAL A 5 -10.779 -5.917 8.499 1.00 0.04 H new ATOM 0 HG22 VAL A 5 -9.640 -6.149 7.152 1.00 0.04 H new ATOM 0 HG23 VAL A 5 -10.151 -7.542 8.135 1.00 0.04 H new ATOM 72 N GLN A 6 -8.624 -9.029 9.412 1.00 0.05 N ATOM 73 CA GLN A 6 -9.130 -10.428 9.292 1.00 0.05 C ATOM 74 C GLN A 6 -10.455 -10.486 9.994 1.00 0.07 C ATOM 75 O GLN A 6 -10.523 -10.497 11.196 1.00 0.22 O ATOM 76 CB GLN A 6 -8.225 -11.473 9.942 1.00 0.08 C ATOM 77 CG GLN A 6 -6.759 -11.088 9.831 1.00 0.38 C ATOM 78 CD GLN A 6 -5.926 -12.359 10.012 1.00 0.53 C ATOM 79 OE1 GLN A 6 -4.953 -12.381 10.742 1.00 0.71 O ATOM 80 NE2 GLN A 6 -6.277 -13.442 9.365 1.00 0.50 N ATOM 0 H GLN A 6 -8.784 -8.582 10.315 1.00 0.05 H new ATOM 0 HA GLN A 6 -9.183 -10.662 8.229 1.00 0.05 H new ATOM 0 HB2 GLN A 6 -8.494 -11.586 10.992 1.00 0.08 H new ATOM 0 HB3 GLN A 6 -8.385 -12.441 9.466 1.00 0.08 H new ATOM 0 HG2 GLN A 6 -6.556 -10.633 8.861 1.00 0.38 H new ATOM 0 HG3 GLN A 6 -6.499 -10.350 10.590 1.00 0.38 H new ATOM 0 HE21 GLN A 6 -7.092 -13.428 8.752 1.00 0.50 H new ATOM 0 HE22 GLN A 6 -5.735 -14.299 9.474 1.00 0.50 H new ATOM 89 N ALA A 7 -11.477 -10.511 9.228 1.00 0.07 N ATOM 90 CA ALA A 7 -12.823 -10.562 9.817 1.00 0.06 C ATOM 91 C ALA A 7 -12.879 -11.297 11.162 1.00 0.04 C ATOM 92 O ALA A 7 -12.637 -12.483 11.243 1.00 0.10 O ATOM 93 CB ALA A 7 -13.729 -11.259 8.825 1.00 0.09 C ATOM 0 H ALA A 7 -11.445 -10.498 8.209 1.00 0.07 H new ATOM 0 HA ALA A 7 -13.140 -9.539 10.019 1.00 0.06 H new ATOM 0 HB1 ALA A 7 -14.739 -11.314 9.231 1.00 0.09 H new ATOM 0 HB2 ALA A 7 -13.744 -10.699 7.890 1.00 0.09 H new ATOM 0 HB3 ALA A 7 -13.357 -12.267 8.638 1.00 0.09 H new ATOM 99 N LEU A 8 -13.186 -10.555 12.194 1.00 0.08 N ATOM 100 CA LEU A 8 -13.272 -11.161 13.546 1.00 0.09 C ATOM 101 C LEU A 8 -14.485 -12.075 13.600 1.00 0.12 C ATOM 102 O LEU A 8 -14.483 -13.093 14.265 1.00 0.33 O ATOM 103 CB LEU A 8 -13.457 -10.024 14.566 1.00 0.06 C ATOM 104 CG LEU A 8 -13.032 -10.486 15.976 1.00 0.48 C ATOM 105 CD1 LEU A 8 -11.495 -10.500 16.089 1.00 1.78 C ATOM 106 CD2 LEU A 8 -13.604 -9.516 17.032 1.00 1.53 C ATOM 0 H LEU A 8 -13.380 -9.554 12.154 1.00 0.08 H new ATOM 0 HA LEU A 8 -12.371 -11.733 13.769 1.00 0.09 H new ATOM 0 HB2 LEU A 8 -12.865 -9.159 14.267 1.00 0.06 H new ATOM 0 HB3 LEU A 8 -14.500 -9.707 14.580 1.00 0.06 H new ATOM 0 HG LEU A 8 -13.417 -11.491 16.147 1.00 0.48 H new ATOM 0 HD11 LEU A 8 -11.207 -10.827 17.088 1.00 1.78 H new ATOM 0 HD12 LEU A 8 -11.082 -11.186 15.349 1.00 1.78 H new ATOM 0 HD13 LEU A 8 -11.108 -9.497 15.910 1.00 1.78 H new ATOM 0 HD21 LEU A 8 -13.303 -9.843 18.027 1.00 1.53 H new ATOM 0 HD22 LEU A 8 -13.221 -8.512 16.849 1.00 1.53 H new ATOM 0 HD23 LEU A 8 -14.692 -9.507 16.966 1.00 1.53 H new ATOM 118 N PHE A 9 -15.505 -11.677 12.893 1.00 0.28 N ATOM 119 CA PHE A 9 -16.743 -12.484 12.863 1.00 0.30 C ATOM 120 C PHE A 9 -17.419 -12.326 11.526 1.00 0.27 C ATOM 121 O PHE A 9 -16.910 -11.707 10.613 1.00 0.31 O ATOM 122 CB PHE A 9 -17.720 -12.004 13.940 1.00 0.25 C ATOM 123 CG PHE A 9 -17.844 -13.073 15.030 1.00 0.34 C ATOM 124 CD1 PHE A 9 -18.697 -14.151 14.863 1.00 0.40 C ATOM 125 CD2 PHE A 9 -17.100 -12.979 16.194 1.00 0.38 C ATOM 126 CE1 PHE A 9 -18.803 -15.117 15.844 1.00 0.49 C ATOM 127 CE2 PHE A 9 -17.209 -13.945 17.173 1.00 0.47 C ATOM 128 CZ PHE A 9 -18.060 -15.014 16.997 1.00 0.53 C ATOM 0 H PHE A 9 -15.529 -10.824 12.335 1.00 0.28 H new ATOM 0 HA PHE A 9 -16.474 -13.525 13.040 1.00 0.30 H new ATOM 0 HB2 PHE A 9 -17.369 -11.067 14.373 1.00 0.25 H new ATOM 0 HB3 PHE A 9 -18.696 -11.805 13.498 1.00 0.25 H new ATOM 0 HD1 PHE A 9 -19.283 -14.237 13.960 1.00 0.40 H new ATOM 0 HD2 PHE A 9 -16.430 -12.144 16.336 1.00 0.38 H new ATOM 0 HE1 PHE A 9 -19.470 -15.955 15.706 1.00 0.49 H new ATOM 0 HE2 PHE A 9 -16.626 -13.863 18.079 1.00 0.47 H new ATOM 0 HZ PHE A 9 -18.144 -15.770 17.763 1.00 0.53 H new ATOM 138 N ASP A 10 -18.554 -12.898 11.462 1.00 0.23 N ATOM 139 CA ASP A 10 -19.348 -12.842 10.234 1.00 0.25 C ATOM 140 C ASP A 10 -20.196 -11.583 10.211 1.00 0.25 C ATOM 141 O ASP A 10 -20.937 -11.318 11.137 1.00 0.30 O ATOM 142 CB ASP A 10 -20.258 -14.057 10.248 1.00 0.22 C ATOM 143 CG ASP A 10 -19.719 -15.071 11.261 1.00 0.20 C ATOM 144 OD1 ASP A 10 -18.526 -15.323 11.189 1.00 0.33 O ATOM 145 OD2 ASP A 10 -20.526 -15.534 12.050 1.00 0.44 O ATOM 0 H ASP A 10 -18.983 -13.418 12.227 1.00 0.23 H new ATOM 0 HA ASP A 10 -18.700 -12.832 9.357 1.00 0.25 H new ATOM 0 HB2 ASP A 10 -21.274 -13.764 10.513 1.00 0.22 H new ATOM 0 HB3 ASP A 10 -20.304 -14.505 9.255 1.00 0.22 H new ATOM 150 N PHE A 11 -20.070 -10.838 9.150 1.00 0.20 N ATOM 151 CA PHE A 11 -20.867 -9.577 9.042 1.00 0.21 C ATOM 152 C PHE A 11 -21.856 -9.604 7.895 1.00 0.21 C ATOM 153 O PHE A 11 -21.474 -9.492 6.747 1.00 0.19 O ATOM 154 CB PHE A 11 -19.935 -8.391 8.779 1.00 0.21 C ATOM 155 CG PHE A 11 -20.808 -7.134 8.741 1.00 0.23 C ATOM 156 CD1 PHE A 11 -21.423 -6.704 9.897 1.00 0.24 C ATOM 157 CD2 PHE A 11 -21.043 -6.441 7.557 1.00 0.25 C ATOM 158 CE1 PHE A 11 -22.255 -5.609 9.885 1.00 0.26 C ATOM 159 CE2 PHE A 11 -21.877 -5.344 7.547 1.00 0.26 C ATOM 160 CZ PHE A 11 -22.483 -4.928 8.711 1.00 0.27 C ATOM 0 H PHE A 11 -19.458 -11.041 8.359 1.00 0.20 H new ATOM 0 HA PHE A 11 -21.405 -9.482 9.985 1.00 0.21 H new ATOM 0 HB2 PHE A 11 -19.181 -8.313 9.562 1.00 0.21 H new ATOM 0 HB3 PHE A 11 -19.404 -8.520 7.836 1.00 0.21 H new ATOM 0 HD1 PHE A 11 -21.250 -7.233 10.823 1.00 0.24 H new ATOM 0 HD2 PHE A 11 -20.570 -6.765 6.642 1.00 0.25 H new ATOM 0 HE1 PHE A 11 -22.730 -5.283 10.798 1.00 0.26 H new ATOM 0 HE2 PHE A 11 -22.055 -4.810 6.625 1.00 0.26 H new ATOM 0 HZ PHE A 11 -23.137 -4.068 8.703 1.00 0.27 H new ATOM 170 N ASP A 12 -23.112 -9.745 8.216 1.00 0.26 N ATOM 171 CA ASP A 12 -24.105 -9.766 7.119 1.00 0.28 C ATOM 172 C ASP A 12 -24.563 -8.337 6.860 1.00 0.29 C ATOM 173 O ASP A 12 -24.859 -7.618 7.794 1.00 0.31 O ATOM 174 CB ASP A 12 -25.369 -10.543 7.482 1.00 0.36 C ATOM 175 CG ASP A 12 -25.803 -10.230 8.918 1.00 2.37 C ATOM 176 OD1 ASP A 12 -24.938 -10.287 9.776 1.00 3.21 O ATOM 177 OD2 ASP A 12 -26.982 -9.960 9.077 1.00 3.34 O ATOM 0 H ASP A 12 -23.481 -9.843 9.162 1.00 0.26 H new ATOM 0 HA ASP A 12 -23.621 -10.236 6.263 1.00 0.28 H new ATOM 0 HB2 ASP A 12 -26.171 -10.286 6.790 1.00 0.36 H new ATOM 0 HB3 ASP A 12 -25.187 -11.613 7.377 1.00 0.36 H new ATOM 182 N PRO A 13 -24.619 -7.926 5.626 1.00 0.29 N ATOM 183 CA PRO A 13 -25.055 -6.569 5.316 1.00 0.31 C ATOM 184 C PRO A 13 -26.281 -6.162 6.124 1.00 0.36 C ATOM 185 O PRO A 13 -27.087 -6.989 6.504 1.00 0.53 O ATOM 186 CB PRO A 13 -25.423 -6.676 3.849 1.00 0.32 C ATOM 187 CG PRO A 13 -24.516 -7.775 3.272 1.00 0.28 C ATOM 188 CD PRO A 13 -24.265 -8.731 4.433 1.00 0.27 C ATOM 0 HA PRO A 13 -24.294 -5.823 5.544 1.00 0.31 H new ATOM 0 HB2 PRO A 13 -26.475 -6.933 3.727 1.00 0.32 H new ATOM 0 HB3 PRO A 13 -25.265 -5.728 3.335 1.00 0.32 H new ATOM 0 HG2 PRO A 13 -24.997 -8.285 2.438 1.00 0.28 H new ATOM 0 HG3 PRO A 13 -23.582 -7.358 2.895 1.00 0.28 H new ATOM 0 HD2 PRO A 13 -24.881 -9.627 4.356 1.00 0.27 H new ATOM 0 HD3 PRO A 13 -23.226 -9.060 4.465 1.00 0.27 H new ATOM 196 N GLN A 14 -26.400 -4.889 6.337 1.00 0.22 N ATOM 197 CA GLN A 14 -27.545 -4.353 7.108 1.00 0.23 C ATOM 198 C GLN A 14 -27.833 -2.949 6.609 1.00 0.17 C ATOM 199 O GLN A 14 -28.632 -2.224 7.167 1.00 0.22 O ATOM 200 CB GLN A 14 -27.162 -4.292 8.595 1.00 0.24 C ATOM 201 CG GLN A 14 -27.320 -5.684 9.215 1.00 0.40 C ATOM 202 CD GLN A 14 -26.929 -5.630 10.693 1.00 0.51 C ATOM 203 OE1 GLN A 14 -25.940 -6.201 11.105 1.00 2.14 O ATOM 204 NE2 GLN A 14 -27.678 -4.958 11.524 1.00 1.43 N ATOM 0 H GLN A 14 -25.741 -4.185 6.004 1.00 0.22 H new ATOM 0 HA GLN A 14 -28.422 -4.988 6.984 1.00 0.23 H new ATOM 0 HB2 GLN A 14 -26.134 -3.947 8.704 1.00 0.24 H new ATOM 0 HB3 GLN A 14 -27.796 -3.575 9.117 1.00 0.24 H new ATOM 0 HG2 GLN A 14 -28.350 -6.025 9.112 1.00 0.40 H new ATOM 0 HG3 GLN A 14 -26.692 -6.402 8.688 1.00 0.40 H new ATOM 0 HE21 GLN A 14 -28.510 -4.476 11.185 1.00 1.43 H new ATOM 0 HE22 GLN A 14 -27.431 -4.915 12.513 1.00 1.43 H new ATOM 213 N GLU A 15 -27.153 -2.606 5.547 1.00 0.31 N ATOM 214 CA GLU A 15 -27.333 -1.261 4.950 1.00 0.26 C ATOM 215 C GLU A 15 -27.305 -1.345 3.431 1.00 0.28 C ATOM 216 O GLU A 15 -26.842 -2.318 2.869 1.00 0.24 O ATOM 217 CB GLU A 15 -26.174 -0.369 5.413 1.00 0.23 C ATOM 218 CG GLU A 15 -26.462 0.117 6.836 1.00 0.70 C ATOM 219 CD GLU A 15 -25.293 0.967 7.333 1.00 2.60 C ATOM 220 OE1 GLU A 15 -24.269 0.921 6.669 1.00 3.34 O ATOM 221 OE2 GLU A 15 -25.489 1.614 8.348 1.00 3.63 O ATOM 0 H GLU A 15 -26.480 -3.205 5.070 1.00 0.31 H new ATOM 0 HA GLU A 15 -28.293 -0.852 5.265 1.00 0.26 H new ATOM 0 HB2 GLU A 15 -25.237 -0.925 5.387 1.00 0.23 H new ATOM 0 HB3 GLU A 15 -26.060 0.481 4.740 1.00 0.23 H new ATOM 0 HG2 GLU A 15 -27.382 0.701 6.853 1.00 0.70 H new ATOM 0 HG3 GLU A 15 -26.613 -0.735 7.499 1.00 0.70 H new ATOM 228 N ASP A 16 -27.804 -0.326 2.791 1.00 0.49 N ATOM 229 CA ASP A 16 -27.808 -0.340 1.309 1.00 0.68 C ATOM 230 C ASP A 16 -26.420 -0.024 0.767 1.00 0.72 C ATOM 231 O ASP A 16 -26.020 1.123 0.710 1.00 0.72 O ATOM 232 CB ASP A 16 -28.797 0.721 0.812 1.00 0.78 C ATOM 233 CG ASP A 16 -30.222 0.198 0.989 1.00 0.85 C ATOM 234 OD1 ASP A 16 -30.656 0.187 2.128 1.00 1.67 O ATOM 235 OD2 ASP A 16 -30.795 -0.167 -0.025 1.00 0.76 O ATOM 0 H ASP A 16 -28.204 0.505 3.226 1.00 0.49 H new ATOM 0 HA ASP A 16 -28.101 -1.330 0.960 1.00 0.68 H new ATOM 0 HB2 ASP A 16 -28.665 1.649 1.369 1.00 0.78 H new ATOM 0 HB3 ASP A 16 -28.608 0.949 -0.237 1.00 0.78 H new ATOM 240 N GLY A 17 -25.716 -1.056 0.383 1.00 0.80 N ATOM 241 CA GLY A 17 -24.344 -0.858 -0.163 1.00 0.91 C ATOM 242 C GLY A 17 -23.304 -1.456 0.787 1.00 0.66 C ATOM 243 O GLY A 17 -22.174 -1.680 0.401 1.00 1.15 O ATOM 0 H GLY A 17 -26.032 -2.025 0.424 1.00 0.80 H new ATOM 0 HA2 GLY A 17 -24.264 -1.328 -1.143 1.00 0.91 H new ATOM 0 HA3 GLY A 17 -24.150 0.206 -0.302 1.00 0.91 H new ATOM 247 N GLU A 18 -23.697 -1.679 2.018 1.00 0.58 N ATOM 248 CA GLU A 18 -22.761 -2.252 2.992 1.00 0.42 C ATOM 249 C GLU A 18 -21.915 -3.372 2.451 1.00 0.28 C ATOM 250 O GLU A 18 -22.033 -3.811 1.325 1.00 0.79 O ATOM 251 CB GLU A 18 -23.566 -2.845 4.145 1.00 0.83 C ATOM 252 CG GLU A 18 -23.026 -2.256 5.434 1.00 1.03 C ATOM 253 CD GLU A 18 -23.890 -2.691 6.621 1.00 0.48 C ATOM 254 OE1 GLU A 18 -24.211 -3.863 6.654 1.00 0.19 O ATOM 255 OE2 GLU A 18 -24.177 -1.822 7.428 1.00 1.02 O ATOM 0 H GLU A 18 -24.632 -1.483 2.376 1.00 0.58 H new ATOM 0 HA GLU A 18 -22.099 -1.437 3.286 1.00 0.42 H new ATOM 0 HB2 GLU A 18 -24.625 -2.612 4.032 1.00 0.83 H new ATOM 0 HB3 GLU A 18 -23.478 -3.931 4.154 1.00 0.83 H new ATOM 0 HG2 GLU A 18 -21.997 -2.580 5.587 1.00 1.03 H new ATOM 0 HG3 GLU A 18 -23.011 -1.168 5.366 1.00 1.03 H new ATOM 262 N LEU A 19 -21.081 -3.809 3.330 1.00 0.46 N ATOM 263 CA LEU A 19 -20.158 -4.895 3.026 1.00 0.31 C ATOM 264 C LEU A 19 -20.666 -6.208 3.620 1.00 0.37 C ATOM 265 O LEU A 19 -21.461 -6.208 4.538 1.00 0.48 O ATOM 266 CB LEU A 19 -18.834 -4.519 3.689 1.00 0.29 C ATOM 267 CG LEU A 19 -17.704 -5.051 2.841 1.00 0.14 C ATOM 268 CD1 LEU A 19 -17.645 -4.271 1.528 1.00 0.30 C ATOM 269 CD2 LEU A 19 -16.384 -4.884 3.597 1.00 0.28 C ATOM 0 H LEU A 19 -21.004 -3.440 4.278 1.00 0.46 H new ATOM 0 HA LEU A 19 -20.055 -5.033 1.950 1.00 0.31 H new ATOM 0 HB2 LEU A 19 -18.755 -3.437 3.789 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -18.782 -4.937 4.694 1.00 0.29 H new ATOM 0 HG LEU A 19 -17.870 -6.107 2.627 1.00 0.14 H new ATOM 0 HD11 LEU A 19 -16.830 -4.653 0.914 1.00 0.30 H new ATOM 0 HD12 LEU A 19 -18.588 -4.387 0.993 1.00 0.30 H new ATOM 0 HD13 LEU A 19 -17.476 -3.215 1.739 1.00 0.30 H new ATOM 0 HD21 LEU A 19 -15.565 -5.267 2.988 1.00 0.28 H new ATOM 0 HD22 LEU A 19 -16.216 -3.828 3.808 1.00 0.28 H new ATOM 0 HD23 LEU A 19 -16.429 -5.438 4.535 1.00 0.28 H new ATOM 281 N GLY A 20 -20.206 -7.299 3.077 1.00 0.33 N ATOM 282 CA GLY A 20 -20.650 -8.625 3.597 1.00 0.37 C ATOM 283 C GLY A 20 -19.522 -9.653 3.492 1.00 0.34 C ATOM 284 O GLY A 20 -19.140 -10.029 2.405 1.00 0.41 O ATOM 0 H GLY A 20 -19.546 -7.333 2.300 1.00 0.33 H new ATOM 0 HA2 GLY A 20 -20.964 -8.527 4.636 1.00 0.37 H new ATOM 0 HA3 GLY A 20 -21.517 -8.970 3.034 1.00 0.37 H new ATOM 288 N PHE A 21 -19.019 -10.098 4.620 1.00 0.26 N ATOM 289 CA PHE A 21 -17.918 -11.099 4.570 1.00 0.26 C ATOM 290 C PHE A 21 -18.071 -12.180 5.641 1.00 0.25 C ATOM 291 O PHE A 21 -19.069 -12.228 6.332 1.00 0.24 O ATOM 292 CB PHE A 21 -16.598 -10.375 4.781 1.00 0.21 C ATOM 293 CG PHE A 21 -16.741 -9.343 5.889 1.00 0.11 C ATOM 294 CD1 PHE A 21 -17.315 -8.123 5.630 1.00 0.13 C ATOM 295 CD2 PHE A 21 -16.208 -9.590 7.134 1.00 0.07 C ATOM 296 CE1 PHE A 21 -17.345 -7.145 6.606 1.00 0.10 C ATOM 297 CE2 PHE A 21 -16.221 -8.614 8.116 1.00 0.03 C ATOM 298 CZ PHE A 21 -16.798 -7.393 7.852 1.00 0.04 C ATOM 0 H PHE A 21 -19.319 -9.815 5.553 1.00 0.26 H new ATOM 0 HA PHE A 21 -17.950 -11.591 3.598 1.00 0.26 H new ATOM 0 HB2 PHE A 21 -15.818 -11.092 5.039 1.00 0.21 H new ATOM 0 HB3 PHE A 21 -16.290 -9.887 3.856 1.00 0.21 H new ATOM 0 HD1 PHE A 21 -17.745 -7.927 4.659 1.00 0.13 H new ATOM 0 HD2 PHE A 21 -15.775 -10.556 7.347 1.00 0.07 H new ATOM 0 HE1 PHE A 21 -17.796 -6.186 6.396 1.00 0.10 H new ATOM 0 HE2 PHE A 21 -15.781 -8.810 9.083 1.00 0.03 H new ATOM 0 HZ PHE A 21 -16.824 -6.630 8.616 1.00 0.04 H new ATOM 308 N ARG A 22 -17.065 -13.019 5.765 1.00 0.25 N ATOM 309 CA ARG A 22 -17.135 -14.108 6.784 1.00 0.23 C ATOM 310 C ARG A 22 -15.809 -14.338 7.512 1.00 0.23 C ATOM 311 O ARG A 22 -14.793 -14.517 6.876 1.00 0.31 O ATOM 312 CB ARG A 22 -17.483 -15.413 6.046 1.00 0.29 C ATOM 313 CG ARG A 22 -18.975 -15.442 5.696 1.00 0.41 C ATOM 314 CD ARG A 22 -19.675 -16.516 6.533 1.00 0.75 C ATOM 315 NE ARG A 22 -19.309 -17.858 5.996 1.00 1.04 N ATOM 316 CZ ARG A 22 -19.777 -18.230 4.836 1.00 1.71 C ATOM 317 NH1 ARG A 22 -20.674 -17.482 4.250 1.00 2.49 N ATOM 318 NH2 ARG A 22 -19.337 -19.336 4.300 1.00 1.70 N ATOM 0 H ARG A 22 -16.210 -12.994 5.209 1.00 0.25 H new ATOM 0 HA ARG A 22 -17.878 -13.817 7.526 1.00 0.23 H new ATOM 0 HB2 ARG A 22 -16.887 -15.495 5.137 1.00 0.29 H new ATOM 0 HB3 ARG A 22 -17.232 -16.270 6.670 1.00 0.29 H new ATOM 0 HG2 ARG A 22 -19.423 -14.467 5.887 1.00 0.41 H new ATOM 0 HG3 ARG A 22 -19.106 -15.650 4.634 1.00 0.41 H new ATOM 0 HD2 ARG A 22 -19.377 -16.434 7.578 1.00 0.75 H new ATOM 0 HD3 ARG A 22 -20.756 -16.377 6.498 1.00 0.75 H new ATOM 0 HE ARG A 22 -18.700 -18.478 6.529 1.00 1.04 H new ATOM 0 HH11 ARG A 22 -20.996 -16.625 4.700 1.00 2.49 H new ATOM 0 HH12 ARG A 22 -21.052 -17.755 3.343 1.00 2.49 H new ATOM 0 HH21 ARG A 22 -18.637 -19.896 4.787 1.00 1.70 H new ATOM 0 HH22 ARG A 22 -19.693 -19.640 3.394 1.00 1.70 H new ATOM 332 N ARG A 23 -15.868 -14.292 8.838 1.00 0.15 N ATOM 333 CA ARG A 23 -14.666 -14.505 9.700 1.00 0.22 C ATOM 334 C ARG A 23 -13.427 -14.957 8.932 1.00 0.34 C ATOM 335 O ARG A 23 -13.465 -15.883 8.145 1.00 0.41 O ATOM 336 CB ARG A 23 -15.038 -15.654 10.663 1.00 0.16 C ATOM 337 CG ARG A 23 -14.738 -15.319 12.126 1.00 0.41 C ATOM 338 CD ARG A 23 -13.561 -16.170 12.616 1.00 1.47 C ATOM 339 NE ARG A 23 -13.325 -15.885 14.061 1.00 0.64 N ATOM 340 CZ ARG A 23 -13.356 -16.869 14.923 1.00 1.04 C ATOM 341 NH1 ARG A 23 -14.445 -17.579 15.037 1.00 1.67 N ATOM 342 NH2 ARG A 23 -12.296 -17.103 15.648 1.00 1.82 N ATOM 0 H ARG A 23 -16.726 -14.110 9.358 1.00 0.15 H new ATOM 0 HA ARG A 23 -14.420 -13.559 10.181 1.00 0.22 H new ATOM 0 HB2 ARG A 23 -16.098 -15.882 10.557 1.00 0.16 H new ATOM 0 HB3 ARG A 23 -14.489 -16.552 10.380 1.00 0.16 H new ATOM 0 HG2 ARG A 23 -14.501 -14.260 12.226 1.00 0.41 H new ATOM 0 HG3 ARG A 23 -15.618 -15.508 12.741 1.00 0.41 H new ATOM 0 HD2 ARG A 23 -13.776 -17.229 12.471 1.00 1.47 H new ATOM 0 HD3 ARG A 23 -12.666 -15.944 12.036 1.00 1.47 H new ATOM 0 HE ARG A 23 -13.141 -14.932 14.374 1.00 0.64 H new ATOM 0 HH11 ARG A 23 -15.257 -17.364 14.458 1.00 1.67 H new ATOM 0 HH12 ARG A 23 -14.484 -18.349 15.705 1.00 1.67 H new ATOM 0 HH21 ARG A 23 -11.464 -16.524 15.537 1.00 1.82 H new ATOM 0 HH22 ARG A 23 -12.300 -17.865 16.326 1.00 1.82 H new ATOM 356 N GLY A 24 -12.346 -14.316 9.224 1.00 0.41 N ATOM 357 CA GLY A 24 -11.070 -14.666 8.538 1.00 0.54 C ATOM 358 C GLY A 24 -10.996 -13.926 7.209 1.00 0.47 C ATOM 359 O GLY A 24 -9.934 -13.768 6.642 1.00 0.57 O ATOM 0 H GLY A 24 -12.281 -13.562 9.908 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -10.220 -14.397 9.165 1.00 0.54 H new ATOM 0 HA3 GLY A 24 -11.016 -15.742 8.372 1.00 0.54 H new ATOM 363 N ASP A 25 -12.132 -13.481 6.736 1.00 0.32 N ATOM 364 CA ASP A 25 -12.131 -12.751 5.449 1.00 0.30 C ATOM 365 C ASP A 25 -11.309 -11.490 5.612 1.00 0.25 C ATOM 366 O ASP A 25 -11.581 -10.681 6.477 1.00 0.37 O ATOM 367 CB ASP A 25 -13.564 -12.350 5.099 1.00 0.27 C ATOM 368 CG ASP A 25 -14.103 -13.263 3.997 1.00 0.26 C ATOM 369 OD1 ASP A 25 -14.376 -14.405 4.325 1.00 0.07 O ATOM 370 OD2 ASP A 25 -14.217 -12.765 2.888 1.00 0.58 O ATOM 0 H ASP A 25 -13.043 -13.592 7.182 1.00 0.32 H new ATOM 0 HA ASP A 25 -11.716 -13.383 4.663 1.00 0.30 H new ATOM 0 HB2 ASP A 25 -14.197 -12.420 5.984 1.00 0.27 H new ATOM 0 HB3 ASP A 25 -13.590 -11.312 4.769 1.00 0.27 H new ATOM 375 N PHE A 26 -10.324 -11.334 4.792 1.00 0.09 N ATOM 376 CA PHE A 26 -9.497 -10.134 4.910 1.00 0.10 C ATOM 377 C PHE A 26 -10.160 -8.905 4.311 1.00 0.07 C ATOM 378 O PHE A 26 -10.277 -8.782 3.108 1.00 0.09 O ATOM 379 CB PHE A 26 -8.203 -10.408 4.163 1.00 0.13 C ATOM 380 CG PHE A 26 -7.687 -11.793 4.556 1.00 0.09 C ATOM 381 CD1 PHE A 26 -6.871 -11.944 5.663 1.00 0.13 C ATOM 382 CD2 PHE A 26 -8.047 -12.912 3.827 1.00 0.22 C ATOM 383 CE1 PHE A 26 -6.424 -13.194 6.037 1.00 0.25 C ATOM 384 CE2 PHE A 26 -7.598 -14.162 4.202 1.00 0.28 C ATOM 385 CZ PHE A 26 -6.787 -14.302 5.308 1.00 0.29 C ATOM 0 H PHE A 26 -10.061 -11.984 4.051 1.00 0.09 H new ATOM 0 HA PHE A 26 -9.333 -9.924 5.967 1.00 0.10 H new ATOM 0 HB2 PHE A 26 -8.372 -10.360 3.087 1.00 0.13 H new ATOM 0 HB3 PHE A 26 -7.461 -9.647 4.404 1.00 0.13 H new ATOM 0 HD1 PHE A 26 -6.582 -11.077 6.238 1.00 0.13 H new ATOM 0 HD2 PHE A 26 -8.683 -12.807 2.960 1.00 0.22 H new ATOM 0 HE1 PHE A 26 -5.788 -13.303 6.903 1.00 0.25 H new ATOM 0 HE2 PHE A 26 -7.882 -15.032 3.628 1.00 0.28 H new ATOM 0 HZ PHE A 26 -6.437 -15.281 5.602 1.00 0.29 H new ATOM 395 N ILE A 27 -10.598 -8.018 5.162 1.00 0.08 N ATOM 396 CA ILE A 27 -11.244 -6.803 4.652 1.00 0.07 C ATOM 397 C ILE A 27 -10.146 -5.862 4.155 1.00 0.02 C ATOM 398 O ILE A 27 -9.059 -5.872 4.700 1.00 0.02 O ATOM 399 CB ILE A 27 -12.027 -6.107 5.816 1.00 0.08 C ATOM 400 CG1 ILE A 27 -13.464 -5.953 5.437 1.00 0.14 C ATOM 401 CG2 ILE A 27 -11.472 -4.690 6.048 1.00 0.09 C ATOM 402 CD1 ILE A 27 -14.119 -7.312 5.653 1.00 0.23 C ATOM 0 H ILE A 27 -10.532 -8.091 6.177 1.00 0.08 H new ATOM 0 HA ILE A 27 -11.937 -7.047 3.846 1.00 0.07 H new ATOM 0 HB ILE A 27 -11.920 -6.720 6.711 1.00 0.08 H new ATOM 0 HG12 ILE A 27 -13.946 -5.189 6.047 1.00 0.14 H new ATOM 0 HG13 ILE A 27 -13.559 -5.638 4.398 1.00 0.14 H new ATOM 0 HG21 ILE A 27 -12.022 -4.212 6.859 1.00 0.09 H new ATOM 0 HG22 ILE A 27 -10.416 -4.751 6.312 1.00 0.09 H new ATOM 0 HG23 ILE A 27 -11.585 -4.102 5.137 1.00 0.09 H new ATOM 0 HD11 ILE A 27 -15.175 -7.253 5.389 1.00 0.23 H new ATOM 0 HD12 ILE A 27 -13.629 -8.056 5.025 1.00 0.23 H new ATOM 0 HD13 ILE A 27 -14.022 -7.600 6.700 1.00 0.23 H new ATOM 414 N HIS A 28 -10.424 -5.087 3.139 1.00 0.02 N ATOM 415 CA HIS A 28 -9.376 -4.158 2.642 1.00 0.03 C ATOM 416 C HIS A 28 -9.749 -2.770 3.084 1.00 0.05 C ATOM 417 O HIS A 28 -10.507 -2.084 2.437 1.00 0.04 O ATOM 418 CB HIS A 28 -9.280 -4.182 1.120 1.00 0.07 C ATOM 419 CG HIS A 28 -8.019 -3.403 0.705 1.00 0.10 C ATOM 420 ND1 HIS A 28 -7.942 -2.602 -0.278 1.00 0.12 N ATOM 421 CD2 HIS A 28 -6.765 -3.350 1.301 1.00 0.14 C ATOM 422 CE1 HIS A 28 -6.778 -2.068 -0.334 1.00 0.16 C ATOM 423 NE2 HIS A 28 -5.981 -2.497 0.627 1.00 0.18 N ATOM 0 H HIS A 28 -11.314 -5.059 2.642 1.00 0.02 H new ATOM 0 HA HIS A 28 -8.410 -4.464 3.043 1.00 0.03 H new ATOM 0 HB2 HIS A 28 -9.228 -5.209 0.759 1.00 0.07 H new ATOM 0 HB3 HIS A 28 -10.168 -3.732 0.676 1.00 0.07 H new ATOM 0 HD2 HIS A 28 -6.467 -3.911 2.175 1.00 0.14 H new ATOM 0 HE1 HIS A 28 -6.483 -1.348 -1.083 1.00 0.16 H new ATOM 0 HE2 HIS A 28 -5.010 -2.243 0.811 1.00 0.18 H new ATOM 431 N VAL A 29 -9.177 -2.382 4.169 1.00 0.13 N ATOM 432 CA VAL A 29 -9.474 -1.035 4.707 1.00 0.18 C ATOM 433 C VAL A 29 -9.018 0.032 3.730 1.00 0.15 C ATOM 434 O VAL A 29 -7.901 0.502 3.766 1.00 0.15 O ATOM 435 CB VAL A 29 -8.762 -0.855 6.055 1.00 0.27 C ATOM 436 CG1 VAL A 29 -9.379 0.349 6.766 1.00 0.39 C ATOM 437 CG2 VAL A 29 -8.961 -2.107 6.936 1.00 0.22 C ATOM 0 H VAL A 29 -8.514 -2.935 4.713 1.00 0.13 H new ATOM 0 HA VAL A 29 -10.550 -0.936 4.851 1.00 0.18 H new ATOM 0 HB VAL A 29 -7.696 -0.705 5.886 1.00 0.27 H new ATOM 0 HG11 VAL A 29 -8.887 0.495 7.728 1.00 0.39 H new ATOM 0 HG12 VAL A 29 -9.248 1.240 6.152 1.00 0.39 H new ATOM 0 HG13 VAL A 29 -10.442 0.171 6.926 1.00 0.39 H new ATOM 0 HG21 VAL A 29 -8.451 -1.966 7.889 1.00 0.22 H new ATOM 0 HG22 VAL A 29 -10.025 -2.262 7.113 1.00 0.22 H new ATOM 0 HG23 VAL A 29 -8.547 -2.978 6.429 1.00 0.22 H new ATOM 447 N MET A 30 -9.930 0.398 2.889 1.00 0.14 N ATOM 448 CA MET A 30 -9.635 1.431 1.868 1.00 0.14 C ATOM 449 C MET A 30 -9.668 2.836 2.452 1.00 0.27 C ATOM 450 O MET A 30 -8.999 3.720 1.954 1.00 0.36 O ATOM 451 CB MET A 30 -10.702 1.333 0.770 1.00 0.17 C ATOM 452 CG MET A 30 -10.047 1.538 -0.598 1.00 0.45 C ATOM 453 SD MET A 30 -11.137 1.940 -1.988 1.00 0.29 S ATOM 454 CE MET A 30 -11.242 0.274 -2.690 1.00 0.32 C ATOM 0 H MET A 30 -10.878 0.023 2.863 1.00 0.14 H new ATOM 0 HA MET A 30 -8.633 1.253 1.478 1.00 0.14 H new ATOM 0 HB2 MET A 30 -11.191 0.359 0.809 1.00 0.17 H new ATOM 0 HB3 MET A 30 -11.475 2.084 0.931 1.00 0.17 H new ATOM 0 HG2 MET A 30 -9.312 2.337 -0.504 1.00 0.45 H new ATOM 0 HG3 MET A 30 -9.500 0.629 -0.850 1.00 0.45 H new ATOM 0 HE1 MET A 30 -11.879 0.291 -3.574 1.00 0.32 H new ATOM 0 HE2 MET A 30 -10.245 -0.067 -2.967 1.00 0.32 H new ATOM 0 HE3 MET A 30 -11.666 -0.406 -1.951 1.00 0.32 H new ATOM 464 N ASP A 31 -10.429 3.039 3.494 1.00 0.28 N ATOM 465 CA ASP A 31 -10.461 4.407 4.059 1.00 0.41 C ATOM 466 C ASP A 31 -11.099 4.433 5.440 1.00 0.27 C ATOM 467 O ASP A 31 -12.306 4.469 5.572 1.00 0.24 O ATOM 468 CB ASP A 31 -11.281 5.293 3.107 1.00 0.61 C ATOM 469 CG ASP A 31 -10.407 6.440 2.601 1.00 1.18 C ATOM 470 OD1 ASP A 31 -9.631 6.172 1.698 1.00 1.75 O ATOM 471 OD2 ASP A 31 -10.565 7.522 3.144 1.00 1.57 O ATOM 0 H ASP A 31 -11.008 2.341 3.961 1.00 0.28 H new ATOM 0 HA ASP A 31 -9.438 4.770 4.161 1.00 0.41 H new ATOM 0 HB2 ASP A 31 -11.647 4.702 2.267 1.00 0.61 H new ATOM 0 HB3 ASP A 31 -12.156 5.688 3.623 1.00 0.61 H new ATOM 476 N ASN A 32 -10.279 4.401 6.452 1.00 0.31 N ATOM 477 CA ASN A 32 -10.851 4.428 7.811 1.00 0.28 C ATOM 478 C ASN A 32 -11.739 5.660 7.921 1.00 0.31 C ATOM 479 O ASN A 32 -11.250 6.765 8.041 1.00 0.48 O ATOM 480 CB ASN A 32 -9.705 4.516 8.830 1.00 0.53 C ATOM 481 CG ASN A 32 -8.485 5.159 8.164 1.00 0.62 C ATOM 482 OD1 ASN A 32 -8.237 6.341 8.305 1.00 0.95 O ATOM 483 ND2 ASN A 32 -7.698 4.416 7.433 1.00 2.12 N ATOM 0 H ASN A 32 -9.262 4.358 6.394 1.00 0.31 H new ATOM 0 HA ASN A 32 -11.435 3.529 8.008 1.00 0.28 H new ATOM 0 HB2 ASN A 32 -10.015 5.105 9.693 1.00 0.53 H new ATOM 0 HB3 ASN A 32 -9.452 3.521 9.197 1.00 0.53 H new ATOM 0 HD21 ASN A 32 -6.880 4.828 6.984 1.00 2.12 H new ATOM 0 HD22 ASN A 32 -7.901 3.424 7.311 1.00 2.12 H new ATOM 490 N SER A 33 -13.028 5.455 7.882 1.00 0.27 N ATOM 491 CA SER A 33 -13.934 6.619 7.979 1.00 0.43 C ATOM 492 C SER A 33 -14.316 6.915 9.414 1.00 0.32 C ATOM 493 O SER A 33 -13.972 7.948 9.954 1.00 0.67 O ATOM 494 CB SER A 33 -15.213 6.303 7.190 1.00 0.56 C ATOM 495 OG SER A 33 -14.933 6.751 5.872 1.00 1.07 O ATOM 0 H SER A 33 -13.481 4.546 7.789 1.00 0.27 H new ATOM 0 HA SER A 33 -13.418 7.491 7.577 1.00 0.43 H new ATOM 0 HB2 SER A 33 -15.438 5.237 7.208 1.00 0.56 H new ATOM 0 HB3 SER A 33 -16.077 6.818 7.610 1.00 0.56 H new ATOM 0 HG SER A 33 -15.709 6.582 5.297 1.00 1.07 H new ATOM 501 N ASP A 34 -15.016 5.994 10.000 1.00 0.23 N ATOM 502 CA ASP A 34 -15.447 6.181 11.402 1.00 0.29 C ATOM 503 C ASP A 34 -14.606 5.344 12.373 1.00 0.31 C ATOM 504 O ASP A 34 -13.940 4.410 11.981 1.00 0.26 O ATOM 505 CB ASP A 34 -16.891 5.689 11.491 1.00 0.29 C ATOM 506 CG ASP A 34 -17.843 6.887 11.441 1.00 0.43 C ATOM 507 OD1 ASP A 34 -17.516 7.809 10.713 1.00 0.65 O ATOM 508 OD2 ASP A 34 -18.843 6.811 12.136 1.00 0.34 O ATOM 0 H ASP A 34 -15.308 5.118 9.567 1.00 0.23 H new ATOM 0 HA ASP A 34 -15.336 7.231 11.673 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -17.105 5.006 10.669 1.00 0.29 H new ATOM 0 HB3 ASP A 34 -17.040 5.131 12.415 1.00 0.29 H new ATOM 513 N PRO A 35 -14.649 5.707 13.632 1.00 0.40 N ATOM 514 CA PRO A 35 -13.895 4.988 14.671 1.00 0.42 C ATOM 515 C PRO A 35 -14.283 3.507 14.722 1.00 0.39 C ATOM 516 O PRO A 35 -13.469 2.641 14.472 1.00 0.37 O ATOM 517 CB PRO A 35 -14.322 5.669 15.984 1.00 0.49 C ATOM 518 CG PRO A 35 -15.453 6.668 15.635 1.00 0.57 C ATOM 519 CD PRO A 35 -15.415 6.870 14.127 1.00 0.52 C ATOM 0 HA PRO A 35 -12.821 5.025 14.486 1.00 0.42 H new ATOM 0 HB2 PRO A 35 -14.671 4.930 16.705 1.00 0.49 H new ATOM 0 HB3 PRO A 35 -13.479 6.187 16.441 1.00 0.49 H new ATOM 0 HG2 PRO A 35 -16.422 6.279 15.948 1.00 0.57 H new ATOM 0 HG3 PRO A 35 -15.306 7.615 16.155 1.00 0.57 H new ATOM 0 HD2 PRO A 35 -16.418 6.898 13.702 1.00 0.52 H new ATOM 0 HD3 PRO A 35 -14.931 7.810 13.862 1.00 0.52 H new ATOM 527 N ASN A 36 -15.525 3.247 15.047 1.00 0.39 N ATOM 528 CA ASN A 36 -15.985 1.831 15.120 1.00 0.38 C ATOM 529 C ASN A 36 -16.577 1.366 13.785 1.00 0.24 C ATOM 530 O ASN A 36 -17.112 0.280 13.689 1.00 0.19 O ATOM 531 CB ASN A 36 -17.061 1.727 16.207 1.00 0.53 C ATOM 532 CG ASN A 36 -17.222 0.261 16.615 1.00 1.05 C ATOM 533 OD1 ASN A 36 -16.742 -0.164 17.648 1.00 2.92 O ATOM 534 ND2 ASN A 36 -17.887 -0.547 15.834 1.00 0.61 N ATOM 0 H ASN A 36 -16.233 3.949 15.263 1.00 0.39 H new ATOM 0 HA ASN A 36 -15.130 1.196 15.351 1.00 0.38 H new ATOM 0 HB2 ASN A 36 -16.781 2.329 17.071 1.00 0.53 H new ATOM 0 HB3 ASN A 36 -18.008 2.120 15.837 1.00 0.53 H new ATOM 0 HD21 ASN A 36 -18.001 -1.527 16.092 1.00 0.61 H new ATOM 0 HD22 ASN A 36 -18.293 -0.198 14.966 1.00 0.61 H new ATOM 541 N TRP A 37 -16.462 2.202 12.785 1.00 0.19 N ATOM 542 CA TRP A 37 -16.997 1.851 11.450 1.00 0.11 C ATOM 543 C TRP A 37 -15.986 2.318 10.406 1.00 0.05 C ATOM 544 O TRP A 37 -15.431 3.387 10.529 1.00 0.03 O ATOM 545 CB TRP A 37 -18.345 2.544 11.236 1.00 0.25 C ATOM 546 CG TRP A 37 -19.438 1.636 11.792 1.00 0.27 C ATOM 547 CD1 TRP A 37 -19.770 1.596 13.080 1.00 0.30 C ATOM 548 CD2 TRP A 37 -20.180 0.778 11.097 1.00 0.28 C ATOM 549 NE1 TRP A 37 -20.746 0.691 13.128 1.00 0.32 N ATOM 550 CE2 TRP A 37 -21.063 0.128 11.940 1.00 0.31 C ATOM 551 CE3 TRP A 37 -20.145 0.454 9.760 1.00 0.28 C ATOM 552 CZ2 TRP A 37 -21.911 -0.838 11.447 1.00 0.32 C ATOM 553 CZ3 TRP A 37 -20.995 -0.521 9.267 1.00 0.30 C ATOM 554 CH2 TRP A 37 -21.878 -1.162 10.110 1.00 0.32 C ATOM 0 H TRP A 37 -16.016 3.117 12.844 1.00 0.19 H new ATOM 0 HA TRP A 37 -17.152 0.775 11.366 1.00 0.11 H new ATOM 0 HB2 TRP A 37 -18.360 3.511 11.740 1.00 0.25 H new ATOM 0 HB3 TRP A 37 -18.511 2.734 10.176 1.00 0.25 H new ATOM 0 HD1 TRP A 37 -19.347 2.164 13.895 1.00 0.30 H new ATOM 0 HE1 TRP A 37 -21.219 0.441 13.996 1.00 0.32 H new ATOM 0 HE3 TRP A 37 -19.457 0.959 9.098 1.00 0.28 H new ATOM 0 HZ2 TRP A 37 -22.601 -1.341 12.108 1.00 0.32 H new ATOM 0 HZ3 TRP A 37 -20.966 -0.780 8.219 1.00 0.30 H new ATOM 0 HH2 TRP A 37 -22.544 -1.918 9.721 1.00 0.32 H new ATOM 565 N TRP A 38 -15.770 1.524 9.403 1.00 0.08 N ATOM 566 CA TRP A 38 -14.784 1.924 8.353 1.00 0.10 C ATOM 567 C TRP A 38 -15.224 1.532 6.942 1.00 0.17 C ATOM 568 O TRP A 38 -16.164 0.786 6.771 1.00 0.39 O ATOM 569 CB TRP A 38 -13.512 1.135 8.638 1.00 0.10 C ATOM 570 CG TRP A 38 -12.591 1.810 9.673 1.00 0.12 C ATOM 571 CD1 TRP A 38 -12.629 3.090 10.127 1.00 0.21 C ATOM 572 CD2 TRP A 38 -11.541 1.197 10.186 1.00 0.26 C ATOM 573 NE1 TRP A 38 -11.548 3.167 10.915 1.00 0.41 N ATOM 574 CE2 TRP A 38 -10.811 2.029 11.001 1.00 0.47 C ATOM 575 CE3 TRP A 38 -11.157 -0.102 9.968 1.00 0.24 C ATOM 576 CZ2 TRP A 38 -9.662 1.550 11.602 1.00 0.66 C ATOM 577 CZ3 TRP A 38 -10.011 -0.585 10.565 1.00 0.43 C ATOM 578 CH2 TRP A 38 -9.261 0.241 11.382 1.00 0.64 C ATOM 0 H TRP A 38 -16.225 0.622 9.259 1.00 0.08 H new ATOM 0 HA TRP A 38 -14.667 3.007 8.388 1.00 0.10 H new ATOM 0 HB2 TRP A 38 -13.782 0.142 8.997 1.00 0.10 H new ATOM 0 HB3 TRP A 38 -12.962 0.999 7.707 1.00 0.10 H new ATOM 0 HD1 TRP A 38 -13.355 3.859 9.906 1.00 0.21 H new ATOM 0 HE1 TRP A 38 -11.296 4.020 11.415 1.00 0.41 H new ATOM 0 HE3 TRP A 38 -11.749 -0.743 9.332 1.00 0.24 H new ATOM 0 HZ2 TRP A 38 -9.077 2.194 12.242 1.00 0.66 H new ATOM 0 HZ3 TRP A 38 -9.700 -1.605 10.395 1.00 0.43 H new ATOM 0 HH2 TRP A 38 -8.362 -0.134 11.849 1.00 0.64 H new ATOM 589 N LYS A 39 -14.513 2.043 5.957 1.00 0.18 N ATOM 590 CA LYS A 39 -14.856 1.719 4.548 1.00 0.20 C ATOM 591 C LYS A 39 -13.857 0.671 4.096 1.00 0.33 C ATOM 592 O LYS A 39 -12.722 0.700 4.527 1.00 0.68 O ATOM 593 CB LYS A 39 -14.715 2.982 3.687 1.00 0.18 C ATOM 594 CG LYS A 39 -14.694 2.592 2.200 1.00 0.30 C ATOM 595 CD LYS A 39 -15.435 3.654 1.382 1.00 0.37 C ATOM 596 CE LYS A 39 -16.935 3.340 1.392 1.00 0.32 C ATOM 597 NZ LYS A 39 -17.708 4.481 0.830 1.00 0.33 N ATOM 0 H LYS A 39 -13.715 2.667 6.077 1.00 0.18 H new ATOM 0 HA LYS A 39 -15.879 1.354 4.455 1.00 0.20 H new ATOM 0 HB2 LYS A 39 -15.543 3.663 3.883 1.00 0.18 H new ATOM 0 HB3 LYS A 39 -13.799 3.512 3.948 1.00 0.18 H new ATOM 0 HG2 LYS A 39 -13.665 2.502 1.851 1.00 0.30 H new ATOM 0 HG3 LYS A 39 -15.164 1.618 2.062 1.00 0.30 H new ATOM 0 HD2 LYS A 39 -15.256 4.644 1.801 1.00 0.37 H new ATOM 0 HD3 LYS A 39 -15.061 3.669 0.358 1.00 0.37 H new ATOM 0 HE2 LYS A 39 -17.128 2.439 0.809 1.00 0.32 H new ATOM 0 HE3 LYS A 39 -17.264 3.137 2.411 1.00 0.32 H new ATOM 0 HZ1 LYS A 39 -18.723 4.253 0.844 1.00 0.33 H new ATOM 0 HZ2 LYS A 39 -17.537 5.332 1.403 1.00 0.33 H new ATOM 0 HZ3 LYS A 39 -17.406 4.656 -0.150 1.00 0.33 H new ATOM 611 N GLY A 40 -14.246 -0.236 3.253 1.00 0.27 N ATOM 612 CA GLY A 40 -13.252 -1.230 2.849 1.00 0.25 C ATOM 613 C GLY A 40 -13.688 -1.946 1.598 1.00 0.19 C ATOM 614 O GLY A 40 -14.506 -1.459 0.843 1.00 0.26 O ATOM 0 H GLY A 40 -15.176 -0.325 2.844 1.00 0.27 H new ATOM 0 HA2 GLY A 40 -12.292 -0.742 2.678 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -13.105 -1.951 3.653 1.00 0.25 H new ATOM 618 N ALA A 41 -13.134 -3.093 1.410 1.00 0.27 N ATOM 619 CA ALA A 41 -13.489 -3.866 0.221 1.00 0.51 C ATOM 620 C ALA A 41 -13.030 -5.308 0.344 1.00 0.63 C ATOM 621 O ALA A 41 -11.938 -5.583 0.800 1.00 1.18 O ATOM 622 CB ALA A 41 -12.797 -3.185 -0.951 1.00 0.59 C ATOM 0 H ALA A 41 -12.450 -3.526 2.031 1.00 0.27 H new ATOM 0 HA ALA A 41 -14.570 -3.895 0.087 1.00 0.51 H new ATOM 0 HB1 ALA A 41 -13.027 -3.722 -1.871 1.00 0.59 H new ATOM 0 HB2 ALA A 41 -13.148 -2.156 -1.033 1.00 0.59 H new ATOM 0 HB3 ALA A 41 -11.719 -3.188 -0.789 1.00 0.59 H new ATOM 628 N CYS A 42 -13.883 -6.199 -0.071 1.00 0.18 N ATOM 629 CA CYS A 42 -13.523 -7.640 0.013 1.00 0.23 C ATOM 630 C CYS A 42 -14.090 -8.435 -1.159 1.00 0.23 C ATOM 631 O CYS A 42 -13.481 -8.513 -2.205 1.00 0.43 O ATOM 632 CB CYS A 42 -14.120 -8.192 1.306 1.00 0.23 C ATOM 633 SG CYS A 42 -14.002 -9.977 1.586 1.00 0.33 S ATOM 0 H CYS A 42 -14.804 -5.996 -0.461 1.00 0.18 H new ATOM 0 HA CYS A 42 -12.437 -7.733 -0.011 1.00 0.23 H new ATOM 0 HB2 CYS A 42 -13.636 -7.688 2.142 1.00 0.23 H new ATOM 0 HB3 CYS A 42 -15.174 -7.916 1.334 1.00 0.23 H new ATOM 0 HG CYS A 42 -14.150 -10.228 2.853 1.00 0.33 H new ATOM 639 N HIS A 43 -15.244 -9.018 -0.957 1.00 0.10 N ATOM 640 CA HIS A 43 -15.862 -9.815 -2.051 1.00 0.08 C ATOM 641 C HIS A 43 -16.135 -8.951 -3.281 1.00 0.14 C ATOM 642 O HIS A 43 -17.264 -8.597 -3.555 1.00 0.25 O ATOM 643 CB HIS A 43 -17.193 -10.394 -1.548 1.00 0.23 C ATOM 644 CG HIS A 43 -17.948 -9.327 -0.752 1.00 0.30 C ATOM 645 ND1 HIS A 43 -18.919 -8.644 -1.194 1.00 0.48 N ATOM 646 CD2 HIS A 43 -17.760 -8.879 0.543 1.00 0.28 C ATOM 647 CE1 HIS A 43 -19.339 -7.824 -0.305 1.00 0.54 C ATOM 648 NE2 HIS A 43 -18.652 -7.916 0.821 1.00 0.38 N ATOM 0 H HIS A 43 -15.778 -8.976 -0.089 1.00 0.10 H new ATOM 0 HA HIS A 43 -15.171 -10.609 -2.334 1.00 0.08 H new ATOM 0 HB2 HIS A 43 -17.797 -10.729 -2.391 1.00 0.23 H new ATOM 0 HB3 HIS A 43 -17.008 -11.267 -0.922 1.00 0.23 H new ATOM 0 HD1 HIS A 43 -19.313 -8.735 -2.131 1.00 0.48 H new ATOM 0 HD2 HIS A 43 -17.010 -9.248 1.226 1.00 0.28 H new ATOM 0 HE1 HIS A 43 -20.159 -7.137 -0.457 1.00 0.54 H new ATOM 656 N GLY A 44 -15.089 -8.644 -4.005 1.00 0.28 N ATOM 657 CA GLY A 44 -15.240 -7.805 -5.229 1.00 0.43 C ATOM 658 C GLY A 44 -16.256 -6.679 -5.018 1.00 0.49 C ATOM 659 O GLY A 44 -16.787 -6.146 -5.974 1.00 0.61 O ATOM 0 H GLY A 44 -14.135 -8.940 -3.799 1.00 0.28 H new ATOM 0 HA2 GLY A 44 -14.274 -7.378 -5.500 1.00 0.43 H new ATOM 0 HA3 GLY A 44 -15.557 -8.431 -6.063 1.00 0.43 H new ATOM 663 N GLN A 45 -16.504 -6.330 -3.782 1.00 0.44 N ATOM 664 CA GLN A 45 -17.486 -5.239 -3.522 1.00 0.56 C ATOM 665 C GLN A 45 -17.066 -4.397 -2.322 1.00 0.53 C ATOM 666 O GLN A 45 -16.673 -4.921 -1.298 1.00 0.55 O ATOM 667 CB GLN A 45 -18.846 -5.878 -3.220 1.00 0.57 C ATOM 668 CG GLN A 45 -19.551 -6.226 -4.533 1.00 1.22 C ATOM 669 CD GLN A 45 -20.800 -7.054 -4.228 1.00 1.45 C ATOM 670 OE1 GLN A 45 -21.046 -7.433 -3.100 1.00 1.08 O ATOM 671 NE2 GLN A 45 -21.614 -7.353 -5.201 1.00 2.23 N ATOM 0 H GLN A 45 -16.076 -6.746 -2.955 1.00 0.44 H new ATOM 0 HA GLN A 45 -17.537 -4.593 -4.399 1.00 0.56 H new ATOM 0 HB2 GLN A 45 -18.712 -6.777 -2.618 1.00 0.57 H new ATOM 0 HB3 GLN A 45 -19.460 -5.192 -2.636 1.00 0.57 H new ATOM 0 HG2 GLN A 45 -19.825 -5.315 -5.065 1.00 1.22 H new ATOM 0 HG3 GLN A 45 -18.879 -6.786 -5.184 1.00 1.22 H new ATOM 0 HE21 GLN A 45 -21.412 -7.037 -6.150 1.00 2.23 H new ATOM 0 HE22 GLN A 45 -22.453 -7.903 -5.014 1.00 2.23 H new ATOM 680 N THR A 46 -17.155 -3.103 -2.472 1.00 0.47 N ATOM 681 CA THR A 46 -16.772 -2.209 -1.361 1.00 0.44 C ATOM 682 C THR A 46 -17.965 -1.895 -0.478 1.00 0.41 C ATOM 683 O THR A 46 -19.059 -2.378 -0.697 1.00 0.44 O ATOM 684 CB THR A 46 -16.308 -0.890 -1.956 1.00 0.48 C ATOM 685 OG1 THR A 46 -17.237 -0.590 -2.981 1.00 0.55 O ATOM 686 CG2 THR A 46 -14.971 -1.032 -2.673 1.00 0.53 C ATOM 0 H THR A 46 -17.477 -2.634 -3.318 1.00 0.47 H new ATOM 0 HA THR A 46 -15.997 -2.700 -0.773 1.00 0.44 H new ATOM 0 HB THR A 46 -16.225 -0.149 -1.161 1.00 0.48 H new ATOM 0 HG1 THR A 46 -16.992 0.258 -3.407 1.00 0.55 H new ATOM 0 HG21 THR A 46 -14.674 -0.067 -3.084 1.00 0.53 H new ATOM 0 HG22 THR A 46 -14.214 -1.374 -1.967 1.00 0.53 H new ATOM 0 HG23 THR A 46 -15.067 -1.757 -3.481 1.00 0.53 H new ATOM 694 N GLY A 47 -17.722 -1.085 0.507 1.00 0.36 N ATOM 695 CA GLY A 47 -18.827 -0.707 1.432 1.00 0.33 C ATOM 696 C GLY A 47 -18.299 -0.479 2.846 1.00 0.28 C ATOM 697 O GLY A 47 -17.105 -0.482 3.077 1.00 0.34 O ATOM 0 H GLY A 47 -16.814 -0.669 0.714 1.00 0.36 H new ATOM 0 HA2 GLY A 47 -19.315 0.198 1.071 1.00 0.33 H new ATOM 0 HA3 GLY A 47 -19.582 -1.493 1.444 1.00 0.33 H new ATOM 701 N MET A 48 -19.207 -0.287 3.764 1.00 0.24 N ATOM 702 CA MET A 48 -18.796 -0.053 5.172 1.00 0.19 C ATOM 703 C MET A 48 -18.954 -1.312 6.009 1.00 0.17 C ATOM 704 O MET A 48 -19.709 -2.203 5.677 1.00 0.20 O ATOM 705 CB MET A 48 -19.680 1.055 5.745 1.00 0.27 C ATOM 706 CG MET A 48 -19.494 2.314 4.891 1.00 0.27 C ATOM 707 SD MET A 48 -20.208 3.855 5.515 1.00 0.23 S ATOM 708 CE MET A 48 -18.744 4.439 6.405 1.00 0.17 C ATOM 0 H MET A 48 -20.213 -0.283 3.597 1.00 0.24 H new ATOM 0 HA MET A 48 -17.745 0.233 5.197 1.00 0.19 H new ATOM 0 HB2 MET A 48 -20.725 0.746 5.742 1.00 0.27 H new ATOM 0 HB3 MET A 48 -19.411 1.257 6.782 1.00 0.27 H new ATOM 0 HG2 MET A 48 -18.425 2.471 4.750 1.00 0.27 H new ATOM 0 HG3 MET A 48 -19.920 2.120 3.907 1.00 0.27 H new ATOM 0 HE1 MET A 48 -18.963 5.397 6.877 1.00 0.17 H new ATOM 0 HE2 MET A 48 -18.469 3.712 7.169 1.00 0.17 H new ATOM 0 HE3 MET A 48 -17.917 4.561 5.705 1.00 0.17 H new ATOM 718 N PHE A 49 -18.222 -1.357 7.081 1.00 0.29 N ATOM 719 CA PHE A 49 -18.289 -2.531 7.971 1.00 0.27 C ATOM 720 C PHE A 49 -17.768 -2.137 9.361 1.00 0.21 C ATOM 721 O PHE A 49 -16.853 -1.344 9.455 1.00 0.16 O ATOM 722 CB PHE A 49 -17.374 -3.627 7.393 1.00 0.23 C ATOM 723 CG PHE A 49 -15.913 -3.159 7.427 1.00 0.22 C ATOM 724 CD1 PHE A 49 -15.503 -2.064 6.690 1.00 0.29 C ATOM 725 CD2 PHE A 49 -14.983 -3.804 8.224 1.00 0.21 C ATOM 726 CE1 PHE A 49 -14.207 -1.627 6.763 1.00 0.28 C ATOM 727 CE2 PHE A 49 -13.702 -3.351 8.293 1.00 0.24 C ATOM 728 CZ PHE A 49 -13.312 -2.273 7.561 1.00 0.22 C ATOM 0 H PHE A 49 -17.577 -0.624 7.377 1.00 0.29 H new ATOM 0 HA PHE A 49 -19.316 -2.889 8.048 1.00 0.27 H new ATOM 0 HB2 PHE A 49 -17.484 -4.546 7.969 1.00 0.23 H new ATOM 0 HB3 PHE A 49 -17.668 -3.856 6.369 1.00 0.23 H new ATOM 0 HD1 PHE A 49 -16.208 -1.550 6.053 1.00 0.29 H new ATOM 0 HD2 PHE A 49 -15.276 -4.673 8.795 1.00 0.21 H new ATOM 0 HE1 PHE A 49 -13.894 -0.769 6.187 1.00 0.28 H new ATOM 0 HE2 PHE A 49 -12.990 -3.851 8.933 1.00 0.24 H new ATOM 0 HZ PHE A 49 -12.290 -1.928 7.613 1.00 0.22 H new ATOM 738 N PRO A 50 -18.336 -2.674 10.421 1.00 0.24 N ATOM 739 CA PRO A 50 -17.869 -2.325 11.766 1.00 0.23 C ATOM 740 C PRO A 50 -16.382 -2.629 11.919 1.00 0.16 C ATOM 741 O PRO A 50 -15.937 -3.731 11.667 1.00 0.07 O ATOM 742 CB PRO A 50 -18.690 -3.207 12.714 1.00 0.29 C ATOM 743 CG PRO A 50 -19.748 -3.949 11.858 1.00 0.33 C ATOM 744 CD PRO A 50 -19.445 -3.652 10.388 1.00 0.31 C ATOM 0 HA PRO A 50 -17.996 -1.263 11.975 1.00 0.23 H new ATOM 0 HB2 PRO A 50 -18.046 -3.919 13.230 1.00 0.29 H new ATOM 0 HB3 PRO A 50 -19.173 -2.601 13.480 1.00 0.29 H new ATOM 0 HG2 PRO A 50 -19.710 -5.022 12.048 1.00 0.33 H new ATOM 0 HG3 PRO A 50 -20.753 -3.615 12.117 1.00 0.33 H new ATOM 0 HD2 PRO A 50 -19.158 -4.557 9.852 1.00 0.31 H new ATOM 0 HD3 PRO A 50 -20.318 -3.243 9.879 1.00 0.31 H new ATOM 752 N ARG A 51 -15.644 -1.641 12.324 1.00 0.25 N ATOM 753 CA ARG A 51 -14.184 -1.842 12.501 1.00 0.28 C ATOM 754 C ARG A 51 -13.902 -2.854 13.610 1.00 0.26 C ATOM 755 O ARG A 51 -12.834 -3.427 13.672 1.00 0.29 O ATOM 756 CB ARG A 51 -13.571 -0.498 12.904 1.00 0.44 C ATOM 757 CG ARG A 51 -12.068 -0.671 13.099 1.00 0.69 C ATOM 758 CD ARG A 51 -11.745 -0.663 14.593 1.00 0.70 C ATOM 759 NE ARG A 51 -12.150 0.651 15.168 1.00 0.75 N ATOM 760 CZ ARG A 51 -11.266 1.373 15.799 1.00 1.57 C ATOM 761 NH1 ARG A 51 -10.147 1.665 15.196 1.00 1.75 N ATOM 762 NH2 ARG A 51 -11.531 1.779 17.009 1.00 2.36 N ATOM 0 H ARG A 51 -15.986 -0.705 12.540 1.00 0.25 H new ATOM 0 HA ARG A 51 -13.758 -2.217 11.571 1.00 0.28 H new ATOM 0 HB2 ARG A 51 -13.766 0.250 12.135 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -14.030 -0.137 13.824 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -11.737 -1.607 12.649 1.00 0.69 H new ATOM 0 HG3 ARG A 51 -11.530 0.132 12.595 1.00 0.69 H new ATOM 0 HD2 ARG A 51 -12.272 -1.473 15.097 1.00 0.70 H new ATOM 0 HD3 ARG A 51 -10.679 -0.830 14.749 1.00 0.70 H new ATOM 0 HE ARG A 51 -13.110 0.982 15.069 1.00 0.75 H new ATOM 0 HH11 ARG A 51 -9.976 1.330 14.248 1.00 1.75 H new ATOM 0 HH12 ARG A 51 -9.443 2.229 15.672 1.00 1.75 H new ATOM 0 HH21 ARG A 51 -12.418 1.531 17.447 1.00 2.36 H new ATOM 0 HH22 ARG A 51 -10.851 2.345 17.518 1.00 2.36 H new ATOM 776 N ASN A 52 -14.865 -3.054 14.470 1.00 0.20 N ATOM 777 CA ASN A 52 -14.652 -4.027 15.575 1.00 0.19 C ATOM 778 C ASN A 52 -14.994 -5.439 15.133 1.00 0.17 C ATOM 779 O ASN A 52 -14.908 -6.374 15.904 1.00 0.17 O ATOM 780 CB ASN A 52 -15.545 -3.639 16.761 1.00 0.15 C ATOM 781 CG ASN A 52 -14.664 -3.142 17.909 1.00 0.43 C ATOM 782 OD1 ASN A 52 -14.155 -2.039 17.883 1.00 0.87 O ATOM 783 ND2 ASN A 52 -14.459 -3.923 18.933 1.00 1.03 N ATOM 0 H ASN A 52 -15.775 -2.593 14.455 1.00 0.20 H new ATOM 0 HA ASN A 52 -13.601 -4.002 15.864 1.00 0.19 H new ATOM 0 HB2 ASN A 52 -16.249 -2.862 16.463 1.00 0.15 H new ATOM 0 HB3 ASN A 52 -16.135 -4.497 17.084 1.00 0.15 H new ATOM 0 HD21 ASN A 52 -13.874 -3.607 19.706 1.00 1.03 H new ATOM 0 HD22 ASN A 52 -14.884 -4.850 18.960 1.00 1.03 H new ATOM 790 N TYR A 53 -15.370 -5.560 13.898 1.00 0.15 N ATOM 791 CA TYR A 53 -15.722 -6.899 13.367 1.00 0.10 C ATOM 792 C TYR A 53 -14.542 -7.446 12.583 1.00 0.06 C ATOM 793 O TYR A 53 -14.661 -8.401 11.844 1.00 0.06 O ATOM 794 CB TYR A 53 -16.923 -6.762 12.429 1.00 0.10 C ATOM 795 CG TYR A 53 -18.178 -7.240 13.146 1.00 0.08 C ATOM 796 CD1 TYR A 53 -18.638 -6.597 14.277 1.00 0.12 C ATOM 797 CD2 TYR A 53 -18.864 -8.334 12.670 1.00 0.03 C ATOM 798 CE1 TYR A 53 -19.772 -7.048 14.920 1.00 0.12 C ATOM 799 CE2 TYR A 53 -19.992 -8.780 13.308 1.00 0.02 C ATOM 800 CZ TYR A 53 -20.458 -8.145 14.439 1.00 0.07 C ATOM 801 OH TYR A 53 -21.588 -8.603 15.086 1.00 0.09 O ATOM 0 H TYR A 53 -15.449 -4.791 13.233 1.00 0.15 H new ATOM 0 HA TYR A 53 -15.966 -7.573 14.188 1.00 0.10 H new ATOM 0 HB2 TYR A 53 -17.040 -5.724 12.119 1.00 0.10 H new ATOM 0 HB3 TYR A 53 -16.761 -7.348 11.524 1.00 0.10 H new ATOM 0 HD1 TYR A 53 -18.108 -5.737 14.660 1.00 0.12 H new ATOM 0 HD2 TYR A 53 -18.511 -8.845 11.787 1.00 0.03 H new ATOM 0 HE1 TYR A 53 -20.125 -6.540 15.805 1.00 0.12 H new ATOM 0 HE2 TYR A 53 -20.521 -9.638 12.920 1.00 0.02 H new ATOM 0 HH TYR A 53 -21.944 -9.382 14.610 1.00 0.09 H new ATOM 811 N VAL A 54 -13.424 -6.802 12.764 1.00 0.14 N ATOM 812 CA VAL A 54 -12.191 -7.229 12.059 1.00 0.11 C ATOM 813 C VAL A 54 -10.988 -7.100 12.991 1.00 0.13 C ATOM 814 O VAL A 54 -11.101 -6.558 14.072 1.00 0.09 O ATOM 815 CB VAL A 54 -11.964 -6.295 10.869 1.00 0.12 C ATOM 816 CG1 VAL A 54 -13.132 -6.436 9.886 1.00 0.35 C ATOM 817 CG2 VAL A 54 -11.871 -4.835 11.337 1.00 0.26 C ATOM 0 H VAL A 54 -13.314 -5.993 13.375 1.00 0.14 H new ATOM 0 HA VAL A 54 -12.301 -8.264 11.735 1.00 0.11 H new ATOM 0 HB VAL A 54 -11.028 -6.568 10.383 1.00 0.12 H new ATOM 0 HG11 VAL A 54 -12.974 -5.772 9.036 1.00 0.35 H new ATOM 0 HG12 VAL A 54 -13.190 -7.466 9.536 1.00 0.35 H new ATOM 0 HG13 VAL A 54 -14.063 -6.170 10.387 1.00 0.35 H new ATOM 0 HG21 VAL A 54 -11.709 -4.186 10.476 1.00 0.26 H new ATOM 0 HG22 VAL A 54 -12.799 -4.553 11.835 1.00 0.26 H new ATOM 0 HG23 VAL A 54 -11.039 -4.728 12.033 1.00 0.26 H new ATOM 827 N THR A 55 -9.868 -7.600 12.560 1.00 0.19 N ATOM 828 CA THR A 55 -8.651 -7.506 13.409 1.00 0.21 C ATOM 829 C THR A 55 -7.423 -7.263 12.511 1.00 0.19 C ATOM 830 O THR A 55 -7.322 -7.855 11.455 1.00 0.21 O ATOM 831 CB THR A 55 -8.480 -8.827 14.151 1.00 0.25 C ATOM 832 OG1 THR A 55 -7.083 -9.021 14.274 1.00 0.26 O ATOM 833 CG2 THR A 55 -8.958 -9.972 13.277 1.00 0.20 C ATOM 0 H THR A 55 -9.741 -8.067 11.662 1.00 0.19 H new ATOM 0 HA THR A 55 -8.748 -6.685 14.119 1.00 0.21 H new ATOM 0 HB THR A 55 -9.022 -8.803 15.096 1.00 0.25 H new ATOM 0 HG1 THR A 55 -6.910 -9.861 14.748 1.00 0.26 H new ATOM 0 HG21 THR A 55 -8.834 -10.914 13.811 1.00 0.20 H new ATOM 0 HG22 THR A 55 -10.011 -9.829 13.034 1.00 0.20 H new ATOM 0 HG23 THR A 55 -8.373 -9.997 12.358 1.00 0.20 H new ATOM 841 N PRO A 56 -6.500 -6.410 12.928 1.00 0.32 N ATOM 842 CA PRO A 56 -5.305 -6.132 12.113 1.00 0.48 C ATOM 843 C PRO A 56 -4.443 -7.375 11.899 1.00 0.61 C ATOM 844 O PRO A 56 -4.374 -8.242 12.748 1.00 0.77 O ATOM 845 CB PRO A 56 -4.507 -5.097 12.927 1.00 0.71 C ATOM 846 CG PRO A 56 -5.200 -4.951 14.301 1.00 0.61 C ATOM 847 CD PRO A 56 -6.547 -5.678 14.215 1.00 0.39 C ATOM 0 HA PRO A 56 -5.591 -5.784 11.120 1.00 0.48 H new ATOM 0 HB2 PRO A 56 -3.474 -5.421 13.051 1.00 0.71 H new ATOM 0 HB3 PRO A 56 -4.480 -4.139 12.408 1.00 0.71 H new ATOM 0 HG2 PRO A 56 -4.582 -5.380 15.090 1.00 0.61 H new ATOM 0 HG3 PRO A 56 -5.347 -3.899 14.547 1.00 0.61 H new ATOM 0 HD2 PRO A 56 -6.682 -6.361 15.054 1.00 0.39 H new ATOM 0 HD3 PRO A 56 -7.379 -4.974 14.240 1.00 0.39 H new ATOM 855 N VAL A 57 -3.799 -7.424 10.759 1.00 0.64 N ATOM 856 CA VAL A 57 -2.926 -8.586 10.443 1.00 0.82 C ATOM 857 C VAL A 57 -1.461 -8.183 10.565 1.00 1.24 C ATOM 858 O VAL A 57 -0.610 -8.996 10.870 1.00 1.61 O ATOM 859 CB VAL A 57 -3.183 -9.022 8.993 1.00 0.53 C ATOM 860 CG1 VAL A 57 -2.973 -10.532 8.879 1.00 0.74 C ATOM 861 CG2 VAL A 57 -4.622 -8.681 8.604 1.00 0.57 C ATOM 0 H VAL A 57 -3.843 -6.706 10.036 1.00 0.64 H new ATOM 0 HA VAL A 57 -3.146 -9.397 11.137 1.00 0.82 H new ATOM 0 HB VAL A 57 -2.494 -8.502 8.327 1.00 0.53 H new ATOM 0 HG11 VAL A 57 -3.154 -10.848 7.852 1.00 0.74 H new ATOM 0 HG12 VAL A 57 -1.949 -10.779 9.160 1.00 0.74 H new ATOM 0 HG13 VAL A 57 -3.666 -11.047 9.544 1.00 0.74 H new ATOM 0 HG21 VAL A 57 -4.804 -8.991 7.575 1.00 0.57 H new ATOM 0 HG22 VAL A 57 -5.312 -9.203 9.267 1.00 0.57 H new ATOM 0 HG23 VAL A 57 -4.778 -7.606 8.692 1.00 0.57 H new ATOM 871 N ASN A 58 -1.199 -6.929 10.318 1.00 1.40 N ATOM 872 CA ASN A 58 0.199 -6.437 10.411 1.00 1.94 C ATOM 873 C ASN A 58 0.461 -5.851 11.793 1.00 1.92 C ATOM 874 O ASN A 58 0.446 -4.651 11.974 1.00 2.96 O ATOM 875 CB ASN A 58 0.392 -5.337 9.361 1.00 2.31 C ATOM 876 CG ASN A 58 -0.762 -4.337 9.459 1.00 2.25 C ATOM 877 OD1 ASN A 58 -0.670 -3.331 10.134 1.00 3.46 O ATOM 878 ND2 ASN A 58 -1.865 -4.577 8.805 1.00 2.19 N ATOM 0 H ASN A 58 -1.892 -6.228 10.057 1.00 1.40 H new ATOM 0 HA ASN A 58 0.889 -7.263 10.240 1.00 1.94 H new ATOM 0 HB2 ASN A 58 1.343 -4.829 9.520 1.00 2.31 H new ATOM 0 HB3 ASN A 58 0.427 -5.773 8.363 1.00 2.31 H new ATOM 0 HD21 ASN A 58 -2.645 -3.922 8.862 1.00 2.19 H new ATOM 0 HD22 ASN A 58 -1.948 -5.420 8.237 1.00 2.19 H new ATOM 885 N ARG A 59 0.698 -6.712 12.743 1.00 1.35 N ATOM 886 CA ARG A 59 0.963 -6.221 14.120 1.00 1.25 C ATOM 887 C ARG A 59 1.534 -7.339 14.991 1.00 1.98 C ATOM 888 O ARG A 59 2.663 -7.165 15.420 1.00 1.71 O ATOM 889 CB ARG A 59 -0.375 -5.754 14.720 1.00 3.12 C ATOM 890 CG ARG A 59 -0.217 -4.366 15.348 1.00 3.98 C ATOM 891 CD ARG A 59 0.602 -4.490 16.634 1.00 4.48 C ATOM 892 NE ARG A 59 1.195 -3.164 16.962 1.00 5.85 N ATOM 893 CZ ARG A 59 1.455 -2.870 18.206 1.00 6.22 C ATOM 894 NH1 ARG A 59 1.422 -3.823 19.099 1.00 5.78 N ATOM 895 NH2 ARG A 59 1.739 -1.635 18.517 1.00 7.28 N ATOM 896 OXT ARG A 59 0.811 -8.304 15.178 1.00 3.72 O ATOM 0 H ARG A 59 0.719 -7.725 12.626 1.00 1.35 H new ATOM 0 HA ARG A 59 1.687 -5.407 14.084 1.00 1.25 H new ATOM 0 HB2 ARG A 59 -1.140 -5.725 13.944 1.00 3.12 H new ATOM 0 HB3 ARG A 59 -0.712 -6.466 15.473 1.00 3.12 H new ATOM 0 HG2 ARG A 59 0.279 -3.691 14.650 1.00 3.98 H new ATOM 0 HG3 ARG A 59 -1.196 -3.938 15.565 1.00 3.98 H new ATOM 0 HD2 ARG A 59 -0.032 -4.832 17.452 1.00 4.48 H new ATOM 0 HD3 ARG A 59 1.389 -5.234 16.509 1.00 4.48 H new ATOM 0 HE ARG A 59 1.396 -2.492 16.221 1.00 5.85 H new ATOM 0 HH11 ARG A 59 1.196 -4.777 18.818 1.00 5.78 H new ATOM 0 HH12 ARG A 59 1.622 -3.613 20.077 1.00 5.78 H new ATOM 0 HH21 ARG A 59 1.755 -0.917 17.792 1.00 7.28 H new ATOM 0 HH22 ARG A 59 1.945 -1.387 19.485 1.00 7.28 H new TER 910 ARG A 59