USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=14 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 -77:sc= -4.59! USER MOD Set 1.2: A 4 TYR OH : rot 180:sc= -0.015 USER MOD Set 1.3: A 28 HIS :FLIP no HE2:sc= -4.08! C(o=-11!,f=-8.7!) USER MOD Set 1.4: A 30 MET CE :methyl 153:sc= 0 (180deg=-0.398) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 75:sc= 0.139 USER MOD Single : A 6 GLN :FLIP amide:sc= -0.302 F(o=-1.3,f=-0.3) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN :FLIP amide:sc= 0.366 F(o=-3.6!,f=0.37) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.43! X(o=-1.4!,f=-1.4) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 80:sc= -0.654 USER MOD Single : A 43 HIS : no HE2:sc= -4.75! C(o=-4.7!,f=-7.9!) USER MOD Single : A 45 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.79) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0694 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.996 F(o=-1.9,f=-1) 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= -0.314 K(o=-0.31,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.965 2.305 3.517 1.00 2.95 N ATOM 2 CA GLY A 1 0.057 1.274 3.851 1.00 1.94 C ATOM 3 C GLY A 1 -0.627 0.000 4.351 1.00 1.96 C ATOM 4 O GLY A 1 -0.972 -0.868 3.575 1.00 2.25 O ATOM 0 H1 GLY A 1 -0.491 3.167 3.178 1.00 2.95 H new ATOM 0 H2 GLY A 1 -1.595 1.941 2.774 1.00 2.95 H new ATOM 0 H3 GLY A 1 -1.523 2.528 4.366 1.00 2.95 H new ATOM 0 HA2 GLY A 1 0.661 1.051 2.971 1.00 1.94 H new ATOM 0 HA3 GLY A 1 0.735 1.656 4.614 1.00 1.94 H new ATOM 10 N SER A 2 -0.808 -0.087 5.639 1.00 1.75 N ATOM 11 CA SER A 2 -1.467 -1.294 6.201 1.00 1.79 C ATOM 12 C SER A 2 -2.975 -1.089 6.290 1.00 1.36 C ATOM 13 O SER A 2 -3.454 -0.398 7.167 1.00 1.64 O ATOM 14 CB SER A 2 -0.918 -1.537 7.612 1.00 2.45 C ATOM 15 OG SER A 2 -0.248 -0.328 7.937 1.00 3.09 O ATOM 0 H SER A 2 -0.530 0.620 6.320 1.00 1.75 H new ATOM 0 HA SER A 2 -1.264 -2.146 5.552 1.00 1.79 H new ATOM 0 HB2 SER A 2 -1.719 -1.751 8.320 1.00 2.45 H new ATOM 0 HB3 SER A 2 -0.237 -2.388 7.634 1.00 2.45 H new ATOM 0 HG SER A 2 -0.908 0.366 8.146 1.00 3.09 H new ATOM 21 N THR A 3 -3.692 -1.690 5.375 1.00 0.85 N ATOM 22 CA THR A 3 -5.171 -1.545 5.383 1.00 0.57 C ATOM 23 C THR A 3 -5.845 -2.906 5.192 1.00 0.32 C ATOM 24 O THR A 3 -6.863 -3.030 4.549 1.00 0.58 O ATOM 25 CB THR A 3 -5.558 -0.580 4.247 1.00 0.34 C ATOM 26 OG1 THR A 3 -6.694 -1.125 3.612 1.00 0.38 O ATOM 27 CG2 THR A 3 -4.499 -0.582 3.156 1.00 0.24 C ATOM 0 H THR A 3 -3.315 -2.272 4.627 1.00 0.85 H new ATOM 0 HA THR A 3 -5.506 -1.148 6.341 1.00 0.57 H new ATOM 0 HB THR A 3 -5.698 0.415 4.669 1.00 0.34 H new ATOM 0 HG1 THR A 3 -6.420 -1.861 3.026 1.00 0.38 H new ATOM 0 HG21 THR A 3 -4.792 0.106 2.363 1.00 0.24 H new ATOM 0 HG22 THR A 3 -3.544 -0.267 3.576 1.00 0.24 H new ATOM 0 HG23 THR A 3 -4.401 -1.587 2.746 1.00 0.24 H new ATOM 35 N TYR A 4 -5.260 -3.903 5.784 1.00 0.39 N ATOM 36 CA TYR A 4 -5.837 -5.265 5.661 1.00 0.10 C ATOM 37 C TYR A 4 -6.062 -5.886 7.033 1.00 0.07 C ATOM 38 O TYR A 4 -5.166 -5.960 7.851 1.00 0.41 O ATOM 39 CB TYR A 4 -4.861 -6.145 4.887 1.00 0.35 C ATOM 40 CG TYR A 4 -4.904 -5.803 3.395 1.00 0.66 C ATOM 41 CD1 TYR A 4 -5.921 -6.285 2.595 1.00 0.81 C ATOM 42 CD2 TYR A 4 -3.904 -5.045 2.820 1.00 0.91 C ATOM 43 CE1 TYR A 4 -5.934 -6.017 1.241 1.00 1.08 C ATOM 44 CE2 TYR A 4 -3.919 -4.777 1.466 1.00 1.17 C ATOM 45 CZ TYR A 4 -4.933 -5.263 0.666 1.00 1.22 C ATOM 46 OH TYR A 4 -4.943 -5.003 -0.689 1.00 1.50 O ATOM 0 H TYR A 4 -4.411 -3.835 6.345 1.00 0.39 H new ATOM 0 HA TYR A 4 -6.794 -5.192 5.144 1.00 0.10 H new ATOM 0 HB2 TYR A 4 -3.851 -6.003 5.270 1.00 0.35 H new ATOM 0 HB3 TYR A 4 -5.113 -7.195 5.034 1.00 0.35 H new ATOM 0 HD1 TYR A 4 -6.712 -6.876 3.032 1.00 0.81 H new ATOM 0 HD2 TYR A 4 -3.104 -4.659 3.434 1.00 0.91 H new ATOM 0 HE1 TYR A 4 -6.735 -6.401 0.627 1.00 1.08 H new ATOM 0 HE2 TYR A 4 -3.131 -4.182 1.029 1.00 1.17 H new ATOM 0 HH TYR A 4 -4.164 -4.457 -0.923 1.00 1.50 H new ATOM 56 N VAL A 5 -7.266 -6.315 7.245 1.00 0.24 N ATOM 57 CA VAL A 5 -7.632 -6.945 8.536 1.00 0.16 C ATOM 58 C VAL A 5 -8.053 -8.383 8.298 1.00 0.15 C ATOM 59 O VAL A 5 -7.796 -8.934 7.252 1.00 0.17 O ATOM 60 CB VAL A 5 -8.831 -6.208 9.086 1.00 0.13 C ATOM 61 CG1 VAL A 5 -8.560 -4.698 9.073 1.00 0.21 C ATOM 62 CG2 VAL A 5 -10.019 -6.515 8.184 1.00 0.13 C ATOM 0 H VAL A 5 -8.026 -6.255 6.567 1.00 0.24 H new ATOM 0 HA VAL A 5 -6.784 -6.909 9.219 1.00 0.16 H new ATOM 0 HB VAL A 5 -9.033 -6.521 10.110 1.00 0.13 H new ATOM 0 HG11 VAL A 5 -9.427 -4.169 9.470 1.00 0.21 H new ATOM 0 HG12 VAL A 5 -7.688 -4.480 9.689 1.00 0.21 H new ATOM 0 HG13 VAL A 5 -8.373 -4.371 8.050 1.00 0.21 H new ATOM 0 HG21 VAL A 5 -10.902 -5.996 8.556 1.00 0.13 H new ATOM 0 HG22 VAL A 5 -9.802 -6.180 7.170 1.00 0.13 H new ATOM 0 HG23 VAL A 5 -10.205 -7.589 8.180 1.00 0.13 H new ATOM 72 N GLN A 6 -8.678 -8.959 9.284 1.00 0.15 N ATOM 73 CA GLN A 6 -9.146 -10.364 9.161 1.00 0.14 C ATOM 74 C GLN A 6 -10.441 -10.487 9.922 1.00 0.09 C ATOM 75 O GLN A 6 -10.452 -10.713 11.111 1.00 0.08 O ATOM 76 CB GLN A 6 -8.158 -11.354 9.763 1.00 0.17 C ATOM 77 CG GLN A 6 -6.724 -10.997 9.382 1.00 0.22 C ATOM 78 CD GLN A 6 -5.886 -12.275 9.431 1.00 0.26 C ATOM 79 OE1 GLN A 6 -6.322 -13.331 8.795 1.00 0.29 O flip ATOM 80 NE2 GLN A 6 -4.837 -12.325 10.044 1.00 0.30 N flip ATOM 0 H GLN A 6 -8.886 -8.512 10.177 1.00 0.15 H new ATOM 0 HA GLN A 6 -9.259 -10.594 8.102 1.00 0.14 H new ATOM 0 HB2 GLN A 6 -8.259 -11.359 10.848 1.00 0.17 H new ATOM 0 HB3 GLN A 6 -8.390 -12.361 9.416 1.00 0.17 H new ATOM 0 HG2 GLN A 6 -6.693 -10.560 8.384 1.00 0.22 H new ATOM 0 HG3 GLN A 6 -6.322 -10.252 10.069 1.00 0.22 H new ATOM 0 HE21 GLN A 6 -4.497 -11.501 10.540 1.00 0.30 H new ATOM 0 HE22 GLN A 6 -4.298 -13.190 10.062 1.00 0.30 H new ATOM 89 N ALA A 7 -11.494 -10.337 9.200 1.00 0.11 N ATOM 90 CA ALA A 7 -12.849 -10.421 9.792 1.00 0.09 C ATOM 91 C ALA A 7 -12.882 -11.191 11.128 1.00 0.07 C ATOM 92 O ALA A 7 -12.687 -12.389 11.162 1.00 0.08 O ATOM 93 CB ALA A 7 -13.719 -11.125 8.767 1.00 0.08 C ATOM 0 H ALA A 7 -11.479 -10.155 8.197 1.00 0.11 H new ATOM 0 HA ALA A 7 -13.204 -9.417 10.023 1.00 0.09 H new ATOM 0 HB1 ALA A 7 -14.735 -11.215 9.152 1.00 0.08 H new ATOM 0 HB2 ALA A 7 -13.731 -10.548 7.842 1.00 0.08 H new ATOM 0 HB3 ALA A 7 -13.317 -12.118 8.569 1.00 0.08 H new ATOM 99 N LEU A 8 -13.131 -10.473 12.203 1.00 0.06 N ATOM 100 CA LEU A 8 -13.187 -11.116 13.548 1.00 0.04 C ATOM 101 C LEU A 8 -14.362 -12.075 13.615 1.00 0.03 C ATOM 102 O LEU A 8 -14.241 -13.185 14.091 1.00 0.06 O ATOM 103 CB LEU A 8 -13.393 -10.005 14.591 1.00 0.03 C ATOM 104 CG LEU A 8 -12.323 -10.092 15.681 1.00 0.39 C ATOM 105 CD1 LEU A 8 -12.336 -8.792 16.486 1.00 0.17 C ATOM 106 CD2 LEU A 8 -12.645 -11.262 16.612 1.00 0.92 C ATOM 0 H LEU A 8 -13.297 -9.467 12.200 1.00 0.06 H new ATOM 0 HA LEU A 8 -12.266 -11.668 13.738 1.00 0.04 H new ATOM 0 HB2 LEU A 8 -13.349 -9.030 14.106 1.00 0.03 H new ATOM 0 HB3 LEU A 8 -14.384 -10.095 15.037 1.00 0.03 H new ATOM 0 HG LEU A 8 -11.342 -10.244 15.230 1.00 0.39 H new ATOM 0 HD11 LEU A 8 -11.577 -8.840 17.267 1.00 0.17 H new ATOM 0 HD12 LEU A 8 -12.123 -7.952 15.825 1.00 0.17 H new ATOM 0 HD13 LEU A 8 -13.317 -8.656 16.941 1.00 0.17 H new ATOM 0 HD21 LEU A 8 -11.885 -11.328 17.390 1.00 0.92 H new ATOM 0 HD22 LEU A 8 -13.621 -11.104 17.071 1.00 0.92 H new ATOM 0 HD23 LEU A 8 -12.659 -12.189 16.039 1.00 0.92 H new ATOM 118 N PHE A 9 -15.484 -11.608 13.150 1.00 0.02 N ATOM 119 CA PHE A 9 -16.702 -12.450 13.154 1.00 0.04 C ATOM 120 C PHE A 9 -17.351 -12.339 11.796 1.00 0.04 C ATOM 121 O PHE A 9 -16.869 -11.660 10.911 1.00 0.05 O ATOM 122 CB PHE A 9 -17.717 -11.922 14.167 1.00 0.06 C ATOM 123 CG PHE A 9 -17.769 -12.851 15.383 1.00 0.18 C ATOM 124 CD1 PHE A 9 -16.702 -12.919 16.262 1.00 0.57 C ATOM 125 CD2 PHE A 9 -18.889 -13.626 15.628 1.00 0.55 C ATOM 126 CE1 PHE A 9 -16.756 -13.747 17.366 1.00 0.63 C ATOM 127 CE2 PHE A 9 -18.942 -14.452 16.732 1.00 0.65 C ATOM 128 CZ PHE A 9 -17.875 -14.513 17.602 1.00 0.47 C ATOM 0 H PHE A 9 -15.607 -10.672 12.765 1.00 0.02 H new ATOM 0 HA PHE A 9 -16.421 -13.473 13.402 1.00 0.04 H new ATOM 0 HB2 PHE A 9 -17.442 -10.915 14.479 1.00 0.06 H new ATOM 0 HB3 PHE A 9 -18.703 -11.855 13.707 1.00 0.06 H new ATOM 0 HD1 PHE A 9 -15.821 -12.320 16.083 1.00 0.57 H new ATOM 0 HD2 PHE A 9 -19.728 -13.584 14.950 1.00 0.55 H new ATOM 0 HE1 PHE A 9 -15.918 -13.794 18.046 1.00 0.63 H new ATOM 0 HE2 PHE A 9 -19.821 -15.052 16.915 1.00 0.65 H new ATOM 0 HZ PHE A 9 -17.917 -15.160 18.466 1.00 0.47 H new ATOM 138 N ASP A 10 -18.421 -13.009 11.673 1.00 0.09 N ATOM 139 CA ASP A 10 -19.169 -12.995 10.412 1.00 0.10 C ATOM 140 C ASP A 10 -19.990 -11.712 10.359 1.00 0.09 C ATOM 141 O ASP A 10 -20.596 -11.344 11.347 1.00 0.11 O ATOM 142 CB ASP A 10 -20.105 -14.197 10.437 1.00 0.11 C ATOM 143 CG ASP A 10 -19.674 -15.155 11.550 1.00 0.14 C ATOM 144 OD1 ASP A 10 -20.040 -14.872 12.678 1.00 0.60 O ATOM 145 OD2 ASP A 10 -19.008 -16.119 11.207 1.00 0.67 O ATOM 0 H ASP A 10 -18.829 -13.586 12.409 1.00 0.09 H new ATOM 0 HA ASP A 10 -18.508 -13.040 9.546 1.00 0.10 H new ATOM 0 HB2 ASP A 10 -21.131 -13.869 10.602 1.00 0.11 H new ATOM 0 HB3 ASP A 10 -20.084 -14.708 9.474 1.00 0.11 H new ATOM 150 N PHE A 11 -20.003 -11.055 9.227 1.00 0.17 N ATOM 151 CA PHE A 11 -20.793 -9.792 9.139 1.00 0.16 C ATOM 152 C PHE A 11 -21.761 -9.751 7.976 1.00 0.09 C ATOM 153 O PHE A 11 -21.348 -9.649 6.835 1.00 0.09 O ATOM 154 CB PHE A 11 -19.824 -8.635 8.916 1.00 0.17 C ATOM 155 CG PHE A 11 -20.646 -7.354 8.854 1.00 0.15 C ATOM 156 CD1 PHE A 11 -21.234 -6.867 10.000 1.00 0.13 C ATOM 157 CD2 PHE A 11 -20.835 -6.680 7.658 1.00 0.13 C ATOM 158 CE1 PHE A 11 -21.997 -5.726 9.962 1.00 0.10 C ATOM 159 CE2 PHE A 11 -21.598 -5.532 7.620 1.00 0.11 C ATOM 160 CZ PHE A 11 -22.179 -5.055 8.773 1.00 0.10 C ATOM 0 H PHE A 11 -19.512 -11.331 8.377 1.00 0.17 H new ATOM 0 HA PHE A 11 -21.362 -9.726 10.066 1.00 0.16 H new ATOM 0 HB2 PHE A 11 -19.095 -8.584 9.725 1.00 0.17 H new ATOM 0 HB3 PHE A 11 -19.264 -8.776 7.991 1.00 0.17 H new ATOM 0 HD1 PHE A 11 -21.094 -7.387 10.936 1.00 0.13 H new ATOM 0 HD2 PHE A 11 -20.383 -7.055 6.752 1.00 0.13 H new ATOM 0 HE1 PHE A 11 -22.455 -5.354 10.866 1.00 0.10 H new ATOM 0 HE2 PHE A 11 -21.740 -5.008 6.686 1.00 0.11 H new ATOM 0 HZ PHE A 11 -22.777 -4.156 8.745 1.00 0.10 H new ATOM 170 N ASP A 12 -23.032 -9.826 8.268 1.00 0.17 N ATOM 171 CA ASP A 12 -23.998 -9.776 7.151 1.00 0.24 C ATOM 172 C ASP A 12 -24.380 -8.318 6.968 1.00 0.21 C ATOM 173 O ASP A 12 -24.496 -7.600 7.943 1.00 0.30 O ATOM 174 CB ASP A 12 -25.297 -10.504 7.466 1.00 0.37 C ATOM 175 CG ASP A 12 -25.157 -11.983 7.096 1.00 0.58 C ATOM 176 OD1 ASP A 12 -25.378 -12.274 5.931 1.00 1.80 O ATOM 177 OD2 ASP A 12 -24.832 -12.738 7.999 1.00 0.99 O ATOM 0 H ASP A 12 -23.428 -9.917 9.204 1.00 0.17 H new ATOM 0 HA ASP A 12 -23.532 -10.239 6.281 1.00 0.24 H new ATOM 0 HB2 ASP A 12 -25.534 -10.404 8.525 1.00 0.37 H new ATOM 0 HB3 ASP A 12 -26.121 -10.056 6.911 1.00 0.37 H new ATOM 182 N PRO A 13 -24.575 -7.874 5.767 1.00 0.19 N ATOM 183 CA PRO A 13 -24.946 -6.480 5.562 1.00 0.18 C ATOM 184 C PRO A 13 -26.147 -6.059 6.407 1.00 0.18 C ATOM 185 O PRO A 13 -26.893 -6.879 6.904 1.00 0.19 O ATOM 186 CB PRO A 13 -25.327 -6.437 4.095 1.00 0.31 C ATOM 187 CG PRO A 13 -24.573 -7.601 3.426 1.00 0.28 C ATOM 188 CD PRO A 13 -24.420 -8.656 4.516 1.00 0.29 C ATOM 0 HA PRO A 13 -24.138 -5.806 5.845 1.00 0.18 H new ATOM 0 HB2 PRO A 13 -26.404 -6.546 3.968 1.00 0.31 H new ATOM 0 HB3 PRO A 13 -25.048 -5.483 3.647 1.00 0.31 H new ATOM 0 HG2 PRO A 13 -25.129 -7.993 2.574 1.00 0.28 H new ATOM 0 HG3 PRO A 13 -23.602 -7.278 3.052 1.00 0.28 H new ATOM 0 HD2 PRO A 13 -25.177 -9.435 4.432 1.00 0.29 H new ATOM 0 HD3 PRO A 13 -23.449 -9.149 4.466 1.00 0.29 H new ATOM 196 N GLN A 14 -26.300 -4.775 6.525 1.00 0.19 N ATOM 197 CA GLN A 14 -27.417 -4.198 7.313 1.00 0.20 C ATOM 198 C GLN A 14 -27.718 -2.806 6.774 1.00 0.24 C ATOM 199 O GLN A 14 -28.717 -2.199 7.105 1.00 0.20 O ATOM 200 CB GLN A 14 -26.974 -4.061 8.776 1.00 0.17 C ATOM 201 CG GLN A 14 -27.438 -5.281 9.571 1.00 0.25 C ATOM 202 CD GLN A 14 -26.922 -5.166 11.007 1.00 0.14 C ATOM 203 OE1 GLN A 14 -25.732 -5.144 11.249 1.00 1.30 O ATOM 204 NE2 GLN A 14 -27.780 -5.090 11.987 1.00 1.30 N ATOM 0 H GLN A 14 -25.683 -4.085 6.098 1.00 0.19 H new ATOM 0 HA GLN A 14 -28.296 -4.838 7.242 1.00 0.20 H new ATOM 0 HB2 GLN A 14 -25.889 -3.970 8.831 1.00 0.17 H new ATOM 0 HB3 GLN A 14 -27.392 -3.152 9.209 1.00 0.17 H new ATOM 0 HG2 GLN A 14 -28.526 -5.342 9.566 1.00 0.25 H new ATOM 0 HG3 GLN A 14 -27.065 -6.195 9.109 1.00 0.25 H new ATOM 0 HE21 GLN A 14 -28.781 -5.108 11.791 1.00 1.30 H new ATOM 0 HE22 GLN A 14 -27.450 -5.013 12.949 1.00 1.30 H new ATOM 213 N GLU A 15 -26.819 -2.339 5.946 1.00 0.35 N ATOM 214 CA GLU A 15 -26.972 -0.995 5.340 1.00 0.41 C ATOM 215 C GLU A 15 -27.220 -1.115 3.843 1.00 0.42 C ATOM 216 O GLU A 15 -27.165 -2.194 3.289 1.00 0.42 O ATOM 217 CB GLU A 15 -25.665 -0.226 5.568 1.00 0.38 C ATOM 218 CG GLU A 15 -25.953 0.938 6.503 1.00 0.47 C ATOM 219 CD GLU A 15 -24.639 1.617 6.895 1.00 2.82 C ATOM 220 OE1 GLU A 15 -23.624 1.165 6.390 1.00 3.62 O ATOM 221 OE2 GLU A 15 -24.724 2.548 7.679 1.00 4.01 O ATOM 0 H GLU A 15 -25.978 -2.843 5.665 1.00 0.35 H new ATOM 0 HA GLU A 15 -27.818 -0.479 5.794 1.00 0.41 H new ATOM 0 HB2 GLU A 15 -24.909 -0.882 6.000 1.00 0.38 H new ATOM 0 HB3 GLU A 15 -25.268 0.138 4.620 1.00 0.38 H new ATOM 0 HG2 GLU A 15 -26.613 1.655 6.015 1.00 0.47 H new ATOM 0 HG3 GLU A 15 -26.471 0.583 7.394 1.00 0.47 H new ATOM 228 N ASP A 16 -27.488 -0.007 3.213 1.00 0.86 N ATOM 229 CA ASP A 16 -27.738 -0.056 1.753 1.00 0.88 C ATOM 230 C ASP A 16 -26.481 -0.460 1.000 1.00 0.56 C ATOM 231 O ASP A 16 -25.505 0.263 0.969 1.00 1.22 O ATOM 232 CB ASP A 16 -28.178 1.335 1.282 1.00 1.57 C ATOM 233 CG ASP A 16 -27.598 1.606 -0.107 1.00 3.59 C ATOM 234 OD1 ASP A 16 -27.991 0.885 -1.007 1.00 2.86 O ATOM 235 OD2 ASP A 16 -26.791 2.519 -0.188 1.00 5.89 O ATOM 0 H ASP A 16 -27.544 0.917 3.641 1.00 0.86 H new ATOM 0 HA ASP A 16 -28.514 -0.795 1.553 1.00 0.88 H new ATOM 0 HB2 ASP A 16 -29.266 1.394 1.252 1.00 1.57 H new ATOM 0 HB3 ASP A 16 -27.837 2.094 1.986 1.00 1.57 H new ATOM 240 N GLY A 17 -26.533 -1.618 0.407 1.00 0.20 N ATOM 241 CA GLY A 17 -25.356 -2.101 -0.356 1.00 0.83 C ATOM 242 C GLY A 17 -24.087 -2.020 0.495 1.00 0.71 C ATOM 243 O GLY A 17 -23.012 -1.783 -0.023 1.00 1.06 O ATOM 0 H GLY A 17 -27.336 -2.247 0.418 1.00 0.20 H new ATOM 0 HA2 GLY A 17 -25.521 -3.130 -0.674 1.00 0.83 H new ATOM 0 HA3 GLY A 17 -25.232 -1.504 -1.259 1.00 0.83 H new ATOM 247 N GLU A 18 -24.225 -2.216 1.781 1.00 0.27 N ATOM 248 CA GLU A 18 -23.040 -2.154 2.646 1.00 0.12 C ATOM 249 C GLU A 18 -22.229 -3.427 2.422 1.00 0.09 C ATOM 250 O GLU A 18 -22.657 -4.324 1.723 1.00 0.13 O ATOM 251 CB GLU A 18 -23.556 -2.013 4.086 1.00 0.06 C ATOM 252 CG GLU A 18 -23.030 -3.130 4.949 1.00 0.08 C ATOM 253 CD GLU A 18 -23.466 -2.931 6.402 1.00 0.15 C ATOM 254 OE1 GLU A 18 -23.066 -1.918 6.949 1.00 0.23 O ATOM 255 OE2 GLU A 18 -24.156 -3.803 6.890 1.00 0.15 O ATOM 0 H GLU A 18 -25.106 -2.414 2.255 1.00 0.27 H new ATOM 0 HA GLU A 18 -22.383 -1.311 2.430 1.00 0.12 H new ATOM 0 HB2 GLU A 18 -23.246 -1.052 4.497 1.00 0.06 H new ATOM 0 HB3 GLU A 18 -24.646 -2.025 4.090 1.00 0.06 H new ATOM 0 HG2 GLU A 18 -23.398 -4.087 4.580 1.00 0.08 H new ATOM 0 HG3 GLU A 18 -21.942 -3.162 4.890 1.00 0.08 H new ATOM 262 N LEU A 19 -21.084 -3.484 3.010 1.00 0.08 N ATOM 263 CA LEU A 19 -20.231 -4.674 2.845 1.00 0.09 C ATOM 264 C LEU A 19 -20.800 -5.910 3.546 1.00 0.06 C ATOM 265 O LEU A 19 -21.673 -5.814 4.386 1.00 0.06 O ATOM 266 CB LEU A 19 -18.876 -4.334 3.456 1.00 0.12 C ATOM 267 CG LEU A 19 -17.795 -4.993 2.627 1.00 0.17 C ATOM 268 CD1 LEU A 19 -17.468 -4.106 1.428 1.00 0.16 C ATOM 269 CD2 LEU A 19 -16.548 -5.178 3.487 1.00 0.21 C ATOM 0 H LEU A 19 -20.697 -2.751 3.604 1.00 0.08 H new ATOM 0 HA LEU A 19 -20.163 -4.918 1.785 1.00 0.09 H new ATOM 0 HB2 LEU A 19 -18.731 -3.254 3.478 1.00 0.12 H new ATOM 0 HB3 LEU A 19 -18.828 -4.683 4.488 1.00 0.12 H new ATOM 0 HG LEU A 19 -18.139 -5.965 2.273 1.00 0.17 H new ATOM 0 HD11 LEU A 19 -16.689 -4.577 0.828 1.00 0.16 H new ATOM 0 HD12 LEU A 19 -18.363 -3.971 0.820 1.00 0.16 H new ATOM 0 HD13 LEU A 19 -17.118 -3.135 1.778 1.00 0.16 H new ATOM 0 HD21 LEU A 19 -15.765 -5.653 2.895 1.00 0.21 H new ATOM 0 HD22 LEU A 19 -16.200 -4.206 3.837 1.00 0.21 H new ATOM 0 HD23 LEU A 19 -16.787 -5.808 4.344 1.00 0.21 H new ATOM 281 N GLY A 20 -20.275 -7.049 3.171 1.00 0.06 N ATOM 282 CA GLY A 20 -20.738 -8.337 3.774 1.00 0.06 C ATOM 283 C GLY A 20 -19.667 -9.420 3.616 1.00 0.07 C ATOM 284 O GLY A 20 -19.284 -9.739 2.511 1.00 0.12 O ATOM 0 H GLY A 20 -19.541 -7.143 2.469 1.00 0.06 H new ATOM 0 HA2 GLY A 20 -20.962 -8.191 4.831 1.00 0.06 H new ATOM 0 HA3 GLY A 20 -21.662 -8.659 3.294 1.00 0.06 H new ATOM 288 N PHE A 21 -19.212 -9.986 4.710 1.00 0.05 N ATOM 289 CA PHE A 21 -18.169 -11.043 4.582 1.00 0.07 C ATOM 290 C PHE A 21 -18.291 -12.119 5.660 1.00 0.06 C ATOM 291 O PHE A 21 -19.255 -12.161 6.400 1.00 0.07 O ATOM 292 CB PHE A 21 -16.796 -10.386 4.702 1.00 0.09 C ATOM 293 CG PHE A 21 -16.821 -9.394 5.852 1.00 0.10 C ATOM 294 CD1 PHE A 21 -17.372 -8.153 5.665 1.00 0.10 C ATOM 295 CD2 PHE A 21 -16.253 -9.709 7.071 1.00 0.14 C ATOM 296 CE1 PHE A 21 -17.359 -7.226 6.677 1.00 0.12 C ATOM 297 CE2 PHE A 21 -16.223 -8.776 8.096 1.00 0.15 C ATOM 298 CZ PHE A 21 -16.784 -7.533 7.897 1.00 0.14 C ATOM 0 H PHE A 21 -19.511 -9.767 5.660 1.00 0.05 H new ATOM 0 HA PHE A 21 -18.302 -11.527 3.614 1.00 0.07 H new ATOM 0 HB2 PHE A 21 -16.030 -11.143 4.874 1.00 0.09 H new ATOM 0 HB3 PHE A 21 -16.539 -9.878 3.772 1.00 0.09 H new ATOM 0 HD1 PHE A 21 -17.820 -7.903 4.714 1.00 0.10 H new ATOM 0 HD2 PHE A 21 -15.829 -10.690 7.227 1.00 0.14 H new ATOM 0 HE1 PHE A 21 -17.800 -6.253 6.520 1.00 0.12 H new ATOM 0 HE2 PHE A 21 -15.764 -9.021 9.042 1.00 0.15 H new ATOM 0 HZ PHE A 21 -16.775 -6.801 8.691 1.00 0.14 H new ATOM 308 N ARG A 22 -17.294 -12.963 5.719 1.00 0.07 N ATOM 309 CA ARG A 22 -17.293 -14.059 6.724 1.00 0.08 C ATOM 310 C ARG A 22 -15.923 -14.211 7.383 1.00 0.05 C ATOM 311 O ARG A 22 -14.924 -14.243 6.697 1.00 0.12 O ATOM 312 CB ARG A 22 -17.601 -15.369 5.984 1.00 0.16 C ATOM 313 CG ARG A 22 -19.089 -15.427 5.623 1.00 0.40 C ATOM 314 CD ARG A 22 -19.931 -15.564 6.893 1.00 0.72 C ATOM 315 NE ARG A 22 -21.041 -16.520 6.629 1.00 1.59 N ATOM 316 CZ ARG A 22 -22.275 -16.137 6.813 1.00 2.40 C ATOM 317 NH1 ARG A 22 -22.570 -15.464 7.891 1.00 2.58 N ATOM 318 NH2 ARG A 22 -23.170 -16.444 5.915 1.00 3.53 N ATOM 0 H ARG A 22 -16.477 -12.937 5.109 1.00 0.07 H new ATOM 0 HA ARG A 22 -18.030 -13.831 7.494 1.00 0.08 H new ATOM 0 HB2 ARG A 22 -16.996 -15.437 5.080 1.00 0.16 H new ATOM 0 HB3 ARG A 22 -17.336 -16.221 6.610 1.00 0.16 H new ATOM 0 HG2 ARG A 22 -19.376 -14.525 5.082 1.00 0.40 H new ATOM 0 HG3 ARG A 22 -19.278 -16.270 4.959 1.00 0.40 H new ATOM 0 HD2 ARG A 22 -19.314 -15.920 7.719 1.00 0.72 H new ATOM 0 HD3 ARG A 22 -20.330 -14.594 7.188 1.00 0.72 H new ATOM 0 HE ARG A 22 -20.839 -17.466 6.307 1.00 1.59 H new ATOM 0 HH11 ARG A 22 -21.842 -15.246 8.571 1.00 2.58 H new ATOM 0 HH12 ARG A 22 -23.529 -15.156 8.053 1.00 2.58 H new ATOM 0 HH21 ARG A 22 -22.900 -16.975 5.087 1.00 3.53 H new ATOM 0 HH22 ARG A 22 -24.140 -16.154 6.041 1.00 3.53 H new ATOM 332 N ARG A 23 -15.914 -14.267 8.704 1.00 0.04 N ATOM 333 CA ARG A 23 -14.647 -14.421 9.470 1.00 0.09 C ATOM 334 C ARG A 23 -13.468 -14.895 8.630 1.00 0.16 C ATOM 335 O ARG A 23 -13.583 -15.778 7.803 1.00 0.21 O ATOM 336 CB ARG A 23 -14.898 -15.490 10.537 1.00 0.12 C ATOM 337 CG ARG A 23 -14.470 -14.946 11.883 1.00 0.13 C ATOM 338 CD ARG A 23 -14.905 -15.908 12.993 1.00 0.16 C ATOM 339 NE ARG A 23 -14.218 -17.219 12.805 1.00 1.67 N ATOM 340 CZ ARG A 23 -12.933 -17.307 13.028 1.00 0.96 C ATOM 341 NH1 ARG A 23 -12.104 -16.847 12.132 1.00 1.84 N ATOM 342 NH2 ARG A 23 -12.522 -17.855 14.139 1.00 1.04 N ATOM 0 H ARG A 23 -16.752 -14.210 9.282 1.00 0.04 H new ATOM 0 HA ARG A 23 -14.386 -13.441 9.869 1.00 0.09 H new ATOM 0 HB2 ARG A 23 -15.953 -15.762 10.558 1.00 0.12 H new ATOM 0 HB3 ARG A 23 -14.340 -16.396 10.302 1.00 0.12 H new ATOM 0 HG2 ARG A 23 -13.388 -14.815 11.906 1.00 0.13 H new ATOM 0 HG3 ARG A 23 -14.913 -13.964 12.046 1.00 0.13 H new ATOM 0 HD2 ARG A 23 -14.657 -15.491 13.969 1.00 0.16 H new ATOM 0 HD3 ARG A 23 -15.986 -16.044 12.969 1.00 0.16 H new ATOM 0 HE ARG A 23 -14.746 -18.039 12.505 1.00 1.67 H new ATOM 0 HH11 ARG A 23 -12.462 -16.427 11.274 1.00 1.84 H new ATOM 0 HH12 ARG A 23 -11.098 -16.907 12.289 1.00 1.84 H new ATOM 0 HH21 ARG A 23 -13.200 -18.206 14.816 1.00 1.04 H new ATOM 0 HH22 ARG A 23 -11.523 -17.932 14.330 1.00 1.04 H new ATOM 356 N GLY A 24 -12.353 -14.300 8.899 1.00 0.18 N ATOM 357 CA GLY A 24 -11.112 -14.663 8.155 1.00 0.26 C ATOM 358 C GLY A 24 -11.035 -13.848 6.871 1.00 0.27 C ATOM 359 O GLY A 24 -9.971 -13.643 6.321 1.00 0.41 O ATOM 0 H GLY A 24 -12.238 -13.573 9.605 1.00 0.18 H new ATOM 0 HA2 GLY A 24 -10.235 -14.472 8.773 1.00 0.26 H new ATOM 0 HA3 GLY A 24 -11.112 -15.728 7.923 1.00 0.26 H new ATOM 363 N ASP A 25 -12.169 -13.383 6.432 1.00 0.14 N ATOM 364 CA ASP A 25 -12.181 -12.583 5.194 1.00 0.14 C ATOM 365 C ASP A 25 -11.365 -11.333 5.430 1.00 0.15 C ATOM 366 O ASP A 25 -11.657 -10.564 6.323 1.00 0.21 O ATOM 367 CB ASP A 25 -13.628 -12.191 4.883 1.00 0.15 C ATOM 368 CG ASP A 25 -14.221 -13.201 3.895 1.00 0.17 C ATOM 369 OD1 ASP A 25 -13.578 -13.406 2.878 1.00 1.33 O ATOM 370 OD2 ASP A 25 -15.281 -13.711 4.213 1.00 1.21 O ATOM 0 H ASP A 25 -13.076 -13.524 6.876 1.00 0.14 H new ATOM 0 HA ASP A 25 -11.764 -13.150 4.362 1.00 0.14 H new ATOM 0 HB2 ASP A 25 -14.217 -12.172 5.800 1.00 0.15 H new ATOM 0 HB3 ASP A 25 -13.663 -11.187 4.460 1.00 0.15 H new ATOM 375 N PHE A 26 -10.354 -11.143 4.641 1.00 0.20 N ATOM 376 CA PHE A 26 -9.534 -9.950 4.836 1.00 0.20 C ATOM 377 C PHE A 26 -10.197 -8.703 4.283 1.00 0.17 C ATOM 378 O PHE A 26 -10.271 -8.518 3.085 1.00 0.20 O ATOM 379 CB PHE A 26 -8.231 -10.153 4.079 1.00 0.28 C ATOM 380 CG PHE A 26 -7.541 -11.438 4.538 1.00 0.42 C ATOM 381 CD1 PHE A 26 -7.890 -12.657 3.988 1.00 0.45 C ATOM 382 CD2 PHE A 26 -6.543 -11.391 5.494 1.00 0.74 C ATOM 383 CE1 PHE A 26 -7.249 -13.812 4.386 1.00 0.75 C ATOM 384 CE2 PHE A 26 -5.902 -12.546 5.892 1.00 0.97 C ATOM 385 CZ PHE A 26 -6.255 -13.757 5.338 1.00 0.96 C ATOM 0 H PHE A 26 -10.070 -11.760 3.880 1.00 0.20 H new ATOM 0 HA PHE A 26 -9.382 -9.812 5.907 1.00 0.20 H new ATOM 0 HB2 PHE A 26 -8.429 -10.202 3.008 1.00 0.28 H new ATOM 0 HB3 PHE A 26 -7.572 -9.301 4.243 1.00 0.28 H new ATOM 0 HD1 PHE A 26 -8.669 -12.706 3.242 1.00 0.45 H new ATOM 0 HD2 PHE A 26 -6.264 -10.444 5.932 1.00 0.74 H new ATOM 0 HE1 PHE A 26 -7.527 -14.760 3.951 1.00 0.75 H new ATOM 0 HE2 PHE A 26 -5.123 -12.501 6.638 1.00 0.97 H new ATOM 0 HZ PHE A 26 -5.753 -14.661 5.649 1.00 0.96 H new ATOM 395 N ILE A 27 -10.676 -7.867 5.158 1.00 0.12 N ATOM 396 CA ILE A 27 -11.320 -6.641 4.673 1.00 0.12 C ATOM 397 C ILE A 27 -10.215 -5.711 4.179 1.00 0.15 C ATOM 398 O ILE A 27 -9.138 -5.703 4.748 1.00 0.20 O ATOM 399 CB ILE A 27 -12.093 -5.958 5.850 1.00 0.10 C ATOM 400 CG1 ILE A 27 -13.529 -5.758 5.471 1.00 0.09 C ATOM 401 CG2 ILE A 27 -11.491 -4.570 6.150 1.00 0.13 C ATOM 402 CD1 ILE A 27 -14.223 -7.096 5.693 1.00 0.10 C ATOM 0 H ILE A 27 -10.646 -7.985 6.171 1.00 0.12 H new ATOM 0 HA ILE A 27 -12.026 -6.863 3.872 1.00 0.12 H new ATOM 0 HB ILE A 27 -12.013 -6.603 6.725 1.00 0.10 H new ATOM 0 HG12 ILE A 27 -13.986 -4.978 6.080 1.00 0.09 H new ATOM 0 HG13 ILE A 27 -13.616 -5.443 4.431 1.00 0.09 H new ATOM 0 HG21 ILE A 27 -12.038 -4.106 6.971 1.00 0.13 H new ATOM 0 HG22 ILE A 27 -10.443 -4.680 6.429 1.00 0.13 H new ATOM 0 HG23 ILE A 27 -11.566 -3.941 5.263 1.00 0.13 H new ATOM 0 HD11 ILE A 27 -15.277 -7.007 5.431 1.00 0.10 H new ATOM 0 HD12 ILE A 27 -13.756 -7.856 5.067 1.00 0.10 H new ATOM 0 HD13 ILE A 27 -14.132 -7.383 6.741 1.00 0.10 H new ATOM 414 N HIS A 28 -10.465 -4.977 3.133 1.00 0.11 N ATOM 415 CA HIS A 28 -9.403 -4.059 2.636 1.00 0.13 C ATOM 416 C HIS A 28 -9.746 -2.647 3.052 1.00 0.15 C ATOM 417 O HIS A 28 -10.455 -1.943 2.372 1.00 0.19 O ATOM 418 CB HIS A 28 -9.314 -4.120 1.118 1.00 0.10 C ATOM 419 CG HIS A 28 -8.065 -3.352 0.659 1.00 0.09 C ATOM 420 ND1 HIS A 28 -6.824 -3.200 1.268 1.00 0.10 N flip ATOM 421 CD2 HIS A 28 -7.984 -2.674 -0.412 1.00 0.23 C flip ATOM 422 CE1 HIS A 28 -6.046 -2.416 0.505 1.00 0.08 C flip ATOM 423 NE2 HIS A 28 -6.833 -2.127 -0.519 1.00 0.16 N flip ATOM 0 H HIS A 28 -11.340 -4.971 2.609 1.00 0.11 H new ATOM 0 HA HIS A 28 -8.445 -4.361 3.058 1.00 0.13 H new ATOM 0 HB2 HIS A 28 -9.262 -5.157 0.785 1.00 0.10 H new ATOM 0 HB3 HIS A 28 -10.208 -3.686 0.671 1.00 0.10 H new ATOM 0 HD1 HIS A 28 -6.548 -3.619 2.156 1.00 0.10 H new ATOM 0 HD2 HIS A 28 -8.780 -2.573 -1.135 1.00 0.23 H new ATOM 0 HE1 HIS A 28 -5.029 -2.099 0.683 1.00 0.08 H new ATOM 431 N VAL A 29 -9.206 -2.269 4.156 1.00 0.20 N ATOM 432 CA VAL A 29 -9.466 -0.905 4.685 1.00 0.22 C ATOM 433 C VAL A 29 -9.037 0.194 3.720 1.00 0.23 C ATOM 434 O VAL A 29 -7.962 0.748 3.823 1.00 0.31 O ATOM 435 CB VAL A 29 -8.692 -0.754 5.991 1.00 0.24 C ATOM 436 CG1 VAL A 29 -9.257 0.437 6.763 1.00 0.29 C ATOM 437 CG2 VAL A 29 -8.874 -2.028 6.827 1.00 0.16 C ATOM 0 H VAL A 29 -8.588 -2.845 4.728 1.00 0.20 H new ATOM 0 HA VAL A 29 -10.540 -0.796 4.833 1.00 0.22 H new ATOM 0 HB VAL A 29 -7.634 -0.595 5.785 1.00 0.24 H new ATOM 0 HG11 VAL A 29 -8.712 0.555 7.699 1.00 0.29 H new ATOM 0 HG12 VAL A 29 -9.151 1.342 6.164 1.00 0.29 H new ATOM 0 HG13 VAL A 29 -10.312 0.265 6.977 1.00 0.29 H new ATOM 0 HG21 VAL A 29 -8.324 -1.930 7.763 1.00 0.16 H new ATOM 0 HG22 VAL A 29 -9.933 -2.174 7.041 1.00 0.16 H new ATOM 0 HG23 VAL A 29 -8.494 -2.885 6.271 1.00 0.16 H new ATOM 447 N MET A 30 -9.924 0.524 2.838 1.00 0.18 N ATOM 448 CA MET A 30 -9.615 1.584 1.844 1.00 0.18 C ATOM 449 C MET A 30 -9.606 2.961 2.497 1.00 0.24 C ATOM 450 O MET A 30 -8.881 3.840 2.074 1.00 0.27 O ATOM 451 CB MET A 30 -10.700 1.579 0.754 1.00 0.15 C ATOM 452 CG MET A 30 -10.540 0.357 -0.157 1.00 1.71 C ATOM 453 SD MET A 30 -11.267 0.469 -1.813 1.00 1.70 S ATOM 454 CE MET A 30 -10.853 -1.205 -2.369 1.00 1.75 C ATOM 0 H MET A 30 -10.852 0.108 2.758 1.00 0.18 H new ATOM 0 HA MET A 30 -8.631 1.381 1.422 1.00 0.18 H new ATOM 0 HB2 MET A 30 -11.687 1.569 1.216 1.00 0.15 H new ATOM 0 HB3 MET A 30 -10.634 2.492 0.162 1.00 0.15 H new ATOM 0 HG2 MET A 30 -9.475 0.153 -0.267 1.00 1.71 H new ATOM 0 HG3 MET A 30 -10.979 -0.503 0.349 1.00 1.71 H new ATOM 0 HE1 MET A 30 -11.574 -1.528 -3.120 1.00 1.75 H new ATOM 0 HE2 MET A 30 -9.853 -1.208 -2.802 1.00 1.75 H new ATOM 0 HE3 MET A 30 -10.882 -1.888 -1.520 1.00 1.75 H new ATOM 464 N ASP A 31 -10.404 3.134 3.517 1.00 0.27 N ATOM 465 CA ASP A 31 -10.424 4.462 4.176 1.00 0.35 C ATOM 466 C ASP A 31 -10.976 4.371 5.595 1.00 0.11 C ATOM 467 O ASP A 31 -12.170 4.427 5.812 1.00 0.27 O ATOM 468 CB ASP A 31 -11.310 5.403 3.344 1.00 0.59 C ATOM 469 CG ASP A 31 -10.744 6.823 3.408 1.00 0.60 C ATOM 470 OD1 ASP A 31 -10.806 7.382 4.491 1.00 0.21 O ATOM 471 OD2 ASP A 31 -10.282 7.269 2.371 1.00 1.15 O ATOM 0 H ASP A 31 -11.027 2.429 3.911 1.00 0.27 H new ATOM 0 HA ASP A 31 -9.404 4.841 4.237 1.00 0.35 H new ATOM 0 HB2 ASP A 31 -11.350 5.062 2.309 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -12.331 5.389 3.724 1.00 0.59 H new ATOM 476 N ASN A 32 -10.093 4.223 6.539 1.00 0.13 N ATOM 477 CA ASN A 32 -10.555 4.129 7.940 1.00 0.30 C ATOM 478 C ASN A 32 -11.113 5.478 8.379 1.00 0.51 C ATOM 479 O ASN A 32 -10.377 6.336 8.828 1.00 0.78 O ATOM 480 CB ASN A 32 -9.353 3.767 8.817 1.00 0.58 C ATOM 481 CG ASN A 32 -8.069 4.207 8.110 1.00 1.06 C ATOM 482 OD1 ASN A 32 -7.592 3.469 7.144 1.00 1.33 O flip ATOM 483 ND2 ASN A 32 -7.489 5.228 8.428 1.00 2.73 N flip ATOM 0 H ASN A 32 -9.084 4.164 6.400 1.00 0.13 H new ATOM 0 HA ASN A 32 -11.333 3.371 8.033 1.00 0.30 H new ATOM 0 HB2 ASN A 32 -9.435 4.256 9.788 1.00 0.58 H new ATOM 0 HB3 ASN A 32 -9.332 2.693 9.002 1.00 0.58 H new ATOM 0 HD21 ASN A 32 -7.856 5.809 9.182 1.00 2.73 H new ATOM 0 HD22 ASN A 32 -6.636 5.503 7.941 1.00 2.73 H new ATOM 490 N SER A 33 -12.404 5.640 8.250 1.00 0.52 N ATOM 491 CA SER A 33 -13.019 6.931 8.652 1.00 0.75 C ATOM 492 C SER A 33 -13.627 6.869 10.043 1.00 0.63 C ATOM 493 O SER A 33 -13.080 7.406 10.985 1.00 0.80 O ATOM 494 CB SER A 33 -14.124 7.265 7.643 1.00 0.97 C ATOM 495 OG SER A 33 -14.471 8.609 7.942 1.00 1.91 O ATOM 0 H SER A 33 -13.050 4.939 7.887 1.00 0.52 H new ATOM 0 HA SER A 33 -12.240 7.693 8.667 1.00 0.75 H new ATOM 0 HB2 SER A 33 -13.771 7.163 6.617 1.00 0.97 H new ATOM 0 HB3 SER A 33 -14.979 6.598 7.753 1.00 0.97 H new ATOM 0 HG SER A 33 -15.179 8.907 7.334 1.00 1.91 H new ATOM 501 N ASP A 34 -14.747 6.216 10.153 1.00 0.45 N ATOM 502 CA ASP A 34 -15.390 6.123 11.484 1.00 0.38 C ATOM 503 C ASP A 34 -14.579 5.238 12.439 1.00 0.39 C ATOM 504 O ASP A 34 -13.803 4.406 12.014 1.00 0.37 O ATOM 505 CB ASP A 34 -16.781 5.494 11.321 1.00 0.38 C ATOM 506 CG ASP A 34 -17.816 6.602 11.110 1.00 0.40 C ATOM 507 OD1 ASP A 34 -17.528 7.460 10.292 1.00 0.45 O ATOM 508 OD2 ASP A 34 -18.833 6.527 11.778 1.00 0.39 O ATOM 0 H ASP A 34 -15.237 5.750 9.390 1.00 0.45 H new ATOM 0 HA ASP A 34 -15.452 7.129 11.900 1.00 0.38 H new ATOM 0 HB2 ASP A 34 -16.786 4.810 10.473 1.00 0.38 H new ATOM 0 HB3 ASP A 34 -17.034 4.908 12.205 1.00 0.38 H new ATOM 513 N PRO A 35 -14.775 5.446 13.725 1.00 0.44 N ATOM 514 CA PRO A 35 -14.068 4.670 14.764 1.00 0.48 C ATOM 515 C PRO A 35 -14.466 3.193 14.745 1.00 0.45 C ATOM 516 O PRO A 35 -13.662 2.331 14.456 1.00 0.45 O ATOM 517 CB PRO A 35 -14.567 5.281 16.083 1.00 0.53 C ATOM 518 CG PRO A 35 -15.809 6.132 15.732 1.00 0.55 C ATOM 519 CD PRO A 35 -15.681 6.487 14.261 1.00 0.47 C ATOM 0 HA PRO A 35 -12.988 4.713 14.620 1.00 0.48 H new ATOM 0 HB2 PRO A 35 -14.822 4.500 16.800 1.00 0.53 H new ATOM 0 HB3 PRO A 35 -13.793 5.896 16.543 1.00 0.53 H new ATOM 0 HG2 PRO A 35 -16.727 5.575 15.919 1.00 0.55 H new ATOM 0 HG3 PRO A 35 -15.851 7.031 16.347 1.00 0.55 H new ATOM 0 HD2 PRO A 35 -16.649 6.472 13.760 1.00 0.47 H new ATOM 0 HD3 PRO A 35 -15.267 7.486 14.125 1.00 0.47 H new ATOM 527 N ASN A 36 -15.711 2.940 15.061 1.00 0.43 N ATOM 528 CA ASN A 36 -16.198 1.536 15.075 1.00 0.40 C ATOM 529 C ASN A 36 -16.695 1.105 13.697 1.00 0.31 C ATOM 530 O ASN A 36 -17.228 0.024 13.538 1.00 0.27 O ATOM 531 CB ASN A 36 -17.349 1.446 16.084 1.00 0.44 C ATOM 532 CG ASN A 36 -17.790 -0.013 16.226 1.00 0.54 C ATOM 533 OD1 ASN A 36 -17.311 -0.735 17.076 1.00 2.32 O ATOM 534 ND2 ASN A 36 -18.696 -0.484 15.413 1.00 1.49 N ATOM 0 H ASN A 36 -16.405 3.645 15.308 1.00 0.43 H new ATOM 0 HA ASN A 36 -15.378 0.874 15.353 1.00 0.40 H new ATOM 0 HB2 ASN A 36 -17.031 1.837 17.051 1.00 0.44 H new ATOM 0 HB3 ASN A 36 -18.187 2.060 15.752 1.00 0.44 H new ATOM 0 HD21 ASN A 36 -18.998 -1.455 15.494 1.00 1.49 H new ATOM 0 HD22 ASN A 36 -19.102 0.119 14.697 1.00 1.49 H new ATOM 541 N TRP A 37 -16.511 1.961 12.727 1.00 0.29 N ATOM 542 CA TRP A 37 -16.953 1.642 11.357 1.00 0.19 C ATOM 543 C TRP A 37 -15.890 2.133 10.387 1.00 0.22 C ATOM 544 O TRP A 37 -15.231 3.114 10.642 1.00 0.39 O ATOM 545 CB TRP A 37 -18.291 2.327 11.067 1.00 0.15 C ATOM 546 CG TRP A 37 -19.406 1.411 11.563 1.00 0.09 C ATOM 547 CD1 TRP A 37 -19.730 1.272 12.853 1.00 0.15 C ATOM 548 CD2 TRP A 37 -20.176 0.626 10.810 1.00 0.06 C ATOM 549 NE1 TRP A 37 -20.721 0.382 12.840 1.00 0.14 N ATOM 550 CE2 TRP A 37 -21.062 -0.073 11.614 1.00 0.08 C ATOM 551 CE3 TRP A 37 -20.183 0.414 9.445 1.00 0.07 C ATOM 552 CZ2 TRP A 37 -21.945 -0.973 11.063 1.00 0.09 C ATOM 553 CZ3 TRP A 37 -21.071 -0.497 8.896 1.00 0.11 C ATOM 554 CH2 TRP A 37 -21.951 -1.184 9.706 1.00 0.11 C ATOM 0 H TRP A 37 -16.068 2.873 12.836 1.00 0.29 H new ATOM 0 HA TRP A 37 -17.089 0.566 11.246 1.00 0.19 H new ATOM 0 HB2 TRP A 37 -18.341 3.294 11.568 1.00 0.15 H new ATOM 0 HB3 TRP A 37 -18.399 2.515 9.999 1.00 0.15 H new ATOM 0 HD1 TRP A 37 -19.290 1.766 13.707 1.00 0.15 H new ATOM 0 HE1 TRP A 37 -21.187 0.068 13.691 1.00 0.14 H new ATOM 0 HE3 TRP A 37 -19.499 0.956 8.808 1.00 0.07 H new ATOM 0 HZ2 TRP A 37 -22.633 -1.513 11.697 1.00 0.09 H new ATOM 0 HZ3 TRP A 37 -21.074 -0.670 7.830 1.00 0.11 H new ATOM 0 HH2 TRP A 37 -22.645 -1.889 9.273 1.00 0.11 H new ATOM 565 N TRP A 38 -15.739 1.441 9.306 1.00 0.13 N ATOM 566 CA TRP A 38 -14.715 1.857 8.311 1.00 0.13 C ATOM 567 C TRP A 38 -15.157 1.528 6.886 1.00 0.16 C ATOM 568 O TRP A 38 -16.158 0.870 6.684 1.00 0.31 O ATOM 569 CB TRP A 38 -13.446 1.056 8.598 1.00 0.12 C ATOM 570 CG TRP A 38 -12.559 1.705 9.691 1.00 0.07 C ATOM 571 CD1 TRP A 38 -12.612 2.978 10.169 1.00 0.13 C ATOM 572 CD2 TRP A 38 -11.554 1.068 10.268 1.00 0.13 C ATOM 573 NE1 TRP A 38 -11.591 3.023 11.035 1.00 0.23 N ATOM 574 CE2 TRP A 38 -10.877 1.878 11.152 1.00 0.25 C ATOM 575 CE3 TRP A 38 -11.158 -0.228 10.059 1.00 0.12 C ATOM 576 CZ2 TRP A 38 -9.780 1.383 11.830 1.00 0.36 C ATOM 577 CZ3 TRP A 38 -10.064 -0.728 10.735 1.00 0.23 C ATOM 578 CH2 TRP A 38 -9.374 0.076 11.621 1.00 0.34 C ATOM 0 H TRP A 38 -16.275 0.608 9.063 1.00 0.13 H new ATOM 0 HA TRP A 38 -14.560 2.933 8.391 1.00 0.13 H new ATOM 0 HB2 TRP A 38 -13.721 0.049 8.911 1.00 0.12 H new ATOM 0 HB3 TRP A 38 -12.868 0.958 7.679 1.00 0.12 H new ATOM 0 HD1 TRP A 38 -13.309 3.762 9.912 1.00 0.13 H new ATOM 0 HE1 TRP A 38 -11.367 3.862 11.570 1.00 0.23 H new ATOM 0 HE3 TRP A 38 -11.701 -0.855 9.367 1.00 0.12 H new ATOM 0 HZ2 TRP A 38 -9.241 2.014 12.521 1.00 0.36 H new ATOM 0 HZ3 TRP A 38 -9.747 -1.748 10.571 1.00 0.23 H new ATOM 0 HH2 TRP A 38 -8.518 -0.315 12.151 1.00 0.34 H new ATOM 589 N LYS A 39 -14.393 2.002 5.929 1.00 0.08 N ATOM 590 CA LYS A 39 -14.729 1.738 4.504 1.00 0.08 C ATOM 591 C LYS A 39 -13.650 0.834 3.937 1.00 0.07 C ATOM 592 O LYS A 39 -12.476 1.118 4.075 1.00 0.05 O ATOM 593 CB LYS A 39 -14.738 3.067 3.738 1.00 0.11 C ATOM 594 CG LYS A 39 -14.600 2.786 2.237 1.00 0.09 C ATOM 595 CD LYS A 39 -15.312 3.884 1.444 1.00 0.10 C ATOM 596 CE LYS A 39 -16.767 3.467 1.216 1.00 0.15 C ATOM 597 NZ LYS A 39 -17.582 4.637 0.787 1.00 0.13 N ATOM 0 H LYS A 39 -13.552 2.560 6.079 1.00 0.08 H new ATOM 0 HA LYS A 39 -15.708 1.267 4.415 1.00 0.08 H new ATOM 0 HB2 LYS A 39 -15.664 3.608 3.935 1.00 0.11 H new ATOM 0 HB3 LYS A 39 -13.920 3.702 4.078 1.00 0.11 H new ATOM 0 HG2 LYS A 39 -13.547 2.747 1.959 1.00 0.09 H new ATOM 0 HG3 LYS A 39 -15.029 1.813 1.997 1.00 0.09 H new ATOM 0 HD2 LYS A 39 -15.271 4.828 1.987 1.00 0.10 H new ATOM 0 HD3 LYS A 39 -14.812 4.044 0.489 1.00 0.10 H new ATOM 0 HE2 LYS A 39 -16.813 2.686 0.457 1.00 0.15 H new ATOM 0 HE3 LYS A 39 -17.179 3.046 2.133 1.00 0.15 H new ATOM 0 HZ1 LYS A 39 -18.567 4.338 0.636 1.00 0.13 H new ATOM 0 HZ2 LYS A 39 -17.552 5.370 1.524 1.00 0.13 H new ATOM 0 HZ3 LYS A 39 -17.198 5.022 -0.100 1.00 0.13 H new ATOM 611 N GLY A 40 -14.043 -0.237 3.308 1.00 0.09 N ATOM 612 CA GLY A 40 -13.024 -1.129 2.756 1.00 0.10 C ATOM 613 C GLY A 40 -13.642 -1.996 1.702 1.00 0.08 C ATOM 614 O GLY A 40 -14.513 -1.572 0.971 1.00 0.12 O ATOM 0 H GLY A 40 -15.012 -0.519 3.161 1.00 0.09 H new ATOM 0 HA2 GLY A 40 -12.207 -0.547 2.331 1.00 0.10 H new ATOM 0 HA3 GLY A 40 -12.598 -1.746 3.547 1.00 0.10 H new ATOM 618 N ALA A 41 -13.183 -3.196 1.633 1.00 0.05 N ATOM 619 CA ALA A 41 -13.749 -4.087 0.618 1.00 0.05 C ATOM 620 C ALA A 41 -13.404 -5.544 0.860 1.00 0.07 C ATOM 621 O ALA A 41 -12.654 -5.873 1.758 1.00 0.07 O ATOM 622 CB ALA A 41 -13.174 -3.634 -0.710 1.00 0.08 C ATOM 0 H ALA A 41 -12.453 -3.593 2.225 1.00 0.05 H new ATOM 0 HA ALA A 41 -14.837 -4.028 0.643 1.00 0.05 H new ATOM 0 HB1 ALA A 41 -13.563 -4.265 -1.509 1.00 0.08 H new ATOM 0 HB2 ALA A 41 -13.458 -2.598 -0.895 1.00 0.08 H new ATOM 0 HB3 ALA A 41 -12.087 -3.712 -0.682 1.00 0.08 H new ATOM 628 N CYS A 42 -13.967 -6.392 0.045 1.00 0.09 N ATOM 629 CA CYS A 42 -13.690 -7.841 0.205 1.00 0.13 C ATOM 630 C CYS A 42 -14.238 -8.664 -0.964 1.00 0.16 C ATOM 631 O CYS A 42 -13.589 -8.802 -1.981 1.00 0.22 O ATOM 632 CB CYS A 42 -14.375 -8.298 1.489 1.00 0.11 C ATOM 633 SG CYS A 42 -14.326 -10.065 1.881 1.00 0.12 S ATOM 0 H CYS A 42 -14.600 -6.146 -0.716 1.00 0.09 H new ATOM 0 HA CYS A 42 -12.611 -7.992 0.237 1.00 0.13 H new ATOM 0 HB2 CYS A 42 -13.925 -7.757 2.321 1.00 0.11 H new ATOM 0 HB3 CYS A 42 -15.420 -7.994 1.439 1.00 0.11 H new ATOM 0 HG CYS A 42 -13.169 -10.364 2.393 1.00 0.12 H new ATOM 639 N HIS A 43 -15.422 -9.197 -0.797 1.00 0.23 N ATOM 640 CA HIS A 43 -16.019 -10.013 -1.891 1.00 0.25 C ATOM 641 C HIS A 43 -16.155 -9.205 -3.178 1.00 0.28 C ATOM 642 O HIS A 43 -17.223 -8.735 -3.517 1.00 0.28 O ATOM 643 CB HIS A 43 -17.412 -10.488 -1.458 1.00 0.30 C ATOM 644 CG HIS A 43 -18.181 -9.326 -0.835 1.00 0.33 C ATOM 645 ND1 HIS A 43 -19.089 -8.656 -1.415 1.00 0.52 N ATOM 646 CD2 HIS A 43 -18.086 -8.778 0.428 1.00 0.22 C ATOM 647 CE1 HIS A 43 -19.553 -7.755 -0.635 1.00 0.55 C ATOM 648 NE2 HIS A 43 -18.967 -7.772 0.551 1.00 0.38 N ATOM 0 H HIS A 43 -15.994 -9.103 0.042 1.00 0.23 H new ATOM 0 HA HIS A 43 -15.361 -10.860 -2.082 1.00 0.25 H new ATOM 0 HB2 HIS A 43 -17.957 -10.878 -2.317 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -17.322 -11.304 -0.740 1.00 0.30 H new ATOM 0 HD1 HIS A 43 -19.405 -8.814 -2.372 1.00 0.52 H new ATOM 0 HD2 HIS A 43 -17.407 -9.108 1.200 1.00 0.22 H new ATOM 0 HE1 HIS A 43 -20.333 -7.061 -0.912 1.00 0.55 H new ATOM 656 N GLY A 44 -15.060 -9.065 -3.870 1.00 0.35 N ATOM 657 CA GLY A 44 -15.076 -8.298 -5.146 1.00 0.39 C ATOM 658 C GLY A 44 -15.920 -7.024 -5.038 1.00 0.31 C ATOM 659 O GLY A 44 -16.427 -6.543 -6.033 1.00 0.43 O ATOM 0 H GLY A 44 -14.153 -9.449 -3.607 1.00 0.35 H new ATOM 0 HA2 GLY A 44 -14.055 -8.035 -5.424 1.00 0.39 H new ATOM 0 HA3 GLY A 44 -15.471 -8.928 -5.943 1.00 0.39 H new ATOM 663 N GLN A 45 -16.069 -6.494 -3.851 1.00 0.14 N ATOM 664 CA GLN A 45 -16.886 -5.254 -3.738 1.00 0.14 C ATOM 665 C GLN A 45 -16.508 -4.434 -2.510 1.00 0.12 C ATOM 666 O GLN A 45 -16.096 -4.971 -1.503 1.00 0.12 O ATOM 667 CB GLN A 45 -18.365 -5.644 -3.620 1.00 0.16 C ATOM 668 CG GLN A 45 -19.107 -5.216 -4.892 1.00 0.41 C ATOM 669 CD GLN A 45 -19.072 -3.689 -5.018 1.00 2.58 C ATOM 670 OE1 GLN A 45 -18.240 -3.131 -5.707 1.00 4.78 O ATOM 671 NE2 GLN A 45 -19.955 -2.977 -4.371 1.00 2.84 N ATOM 0 H GLN A 45 -15.674 -6.853 -2.982 1.00 0.14 H new ATOM 0 HA GLN A 45 -16.702 -4.650 -4.626 1.00 0.14 H new ATOM 0 HB2 GLN A 45 -18.458 -6.720 -3.476 1.00 0.16 H new ATOM 0 HB3 GLN A 45 -18.810 -5.166 -2.748 1.00 0.16 H new ATOM 0 HG2 GLN A 45 -18.645 -5.674 -5.766 1.00 0.41 H new ATOM 0 HG3 GLN A 45 -20.139 -5.565 -4.858 1.00 0.41 H new ATOM 0 HE21 GLN A 45 -20.656 -3.438 -3.791 1.00 2.84 H new ATOM 0 HE22 GLN A 45 -19.944 -1.960 -4.446 1.00 2.84 H new ATOM 680 N THR A 46 -16.658 -3.141 -2.625 1.00 0.13 N ATOM 681 CA THR A 46 -16.320 -2.260 -1.491 1.00 0.12 C ATOM 682 C THR A 46 -17.557 -1.936 -0.671 1.00 0.12 C ATOM 683 O THR A 46 -18.632 -2.437 -0.933 1.00 0.13 O ATOM 684 CB THR A 46 -15.797 -0.949 -2.044 1.00 0.13 C ATOM 685 OG1 THR A 46 -16.642 -0.627 -3.132 1.00 0.15 O ATOM 686 CG2 THR A 46 -14.413 -1.111 -2.657 1.00 0.13 C ATOM 0 H THR A 46 -17.001 -2.665 -3.459 1.00 0.13 H new ATOM 0 HA THR A 46 -15.585 -2.766 -0.866 1.00 0.12 H new ATOM 0 HB THR A 46 -15.764 -0.211 -1.243 1.00 0.13 H new ATOM 0 HG1 THR A 46 -16.352 0.219 -3.532 1.00 0.15 H new ATOM 0 HG21 THR A 46 -14.071 -0.151 -3.043 1.00 0.13 H new ATOM 0 HG22 THR A 46 -13.717 -1.465 -1.896 1.00 0.13 H new ATOM 0 HG23 THR A 46 -14.458 -1.834 -3.472 1.00 0.13 H new ATOM 694 N GLY A 47 -17.379 -1.093 0.305 1.00 0.12 N ATOM 695 CA GLY A 47 -18.538 -0.715 1.160 1.00 0.13 C ATOM 696 C GLY A 47 -18.098 -0.409 2.593 1.00 0.12 C ATOM 697 O GLY A 47 -16.930 -0.218 2.865 1.00 0.11 O ATOM 0 H GLY A 47 -16.491 -0.653 0.547 1.00 0.12 H new ATOM 0 HA2 GLY A 47 -19.035 0.157 0.736 1.00 0.13 H new ATOM 0 HA3 GLY A 47 -19.267 -1.525 1.167 1.00 0.13 H new ATOM 701 N MET A 48 -19.060 -0.375 3.476 1.00 0.15 N ATOM 702 CA MET A 48 -18.763 -0.086 4.903 1.00 0.15 C ATOM 703 C MET A 48 -18.945 -1.325 5.766 1.00 0.16 C ATOM 704 O MET A 48 -19.810 -2.143 5.517 1.00 0.18 O ATOM 705 CB MET A 48 -19.763 0.973 5.371 1.00 0.17 C ATOM 706 CG MET A 48 -19.624 2.214 4.485 1.00 0.21 C ATOM 707 SD MET A 48 -20.168 3.795 5.178 1.00 0.16 S ATOM 708 CE MET A 48 -18.680 4.147 6.148 1.00 0.23 C ATOM 0 H MET A 48 -20.045 -0.537 3.265 1.00 0.15 H new ATOM 0 HA MET A 48 -17.730 0.250 4.995 1.00 0.15 H new ATOM 0 HB2 MET A 48 -20.779 0.582 5.315 1.00 0.17 H new ATOM 0 HB3 MET A 48 -19.578 1.232 6.413 1.00 0.17 H new ATOM 0 HG2 MET A 48 -18.575 2.312 4.204 1.00 0.21 H new ATOM 0 HG3 MET A 48 -20.185 2.037 3.567 1.00 0.21 H new ATOM 0 HE1 MET A 48 -18.801 5.097 6.669 1.00 0.23 H new ATOM 0 HE2 MET A 48 -18.524 3.351 6.876 1.00 0.23 H new ATOM 0 HE3 MET A 48 -17.818 4.205 5.484 1.00 0.23 H new ATOM 718 N PHE A 49 -18.124 -1.435 6.771 1.00 0.13 N ATOM 719 CA PHE A 49 -18.228 -2.607 7.668 1.00 0.14 C ATOM 720 C PHE A 49 -17.802 -2.205 9.081 1.00 0.14 C ATOM 721 O PHE A 49 -16.884 -1.423 9.235 1.00 0.14 O ATOM 722 CB PHE A 49 -17.263 -3.700 7.195 1.00 0.11 C ATOM 723 CG PHE A 49 -15.838 -3.168 7.239 1.00 0.10 C ATOM 724 CD1 PHE A 49 -15.433 -2.192 6.356 1.00 0.15 C ATOM 725 CD2 PHE A 49 -14.950 -3.608 8.204 1.00 0.11 C ATOM 726 CE1 PHE A 49 -14.173 -1.662 6.448 1.00 0.13 C ATOM 727 CE2 PHE A 49 -13.708 -3.066 8.290 1.00 0.15 C ATOM 728 CZ PHE A 49 -13.314 -2.104 7.416 1.00 0.12 C ATOM 0 H PHE A 49 -17.391 -0.766 7.006 1.00 0.13 H new ATOM 0 HA PHE A 49 -19.257 -2.967 7.659 1.00 0.14 H new ATOM 0 HB2 PHE A 49 -17.354 -4.581 7.830 1.00 0.11 H new ATOM 0 HB3 PHE A 49 -17.516 -4.011 6.181 1.00 0.11 H new ATOM 0 HD1 PHE A 49 -16.110 -1.844 5.590 1.00 0.15 H new ATOM 0 HD2 PHE A 49 -15.246 -4.386 8.892 1.00 0.11 H new ATOM 0 HE1 PHE A 49 -13.858 -0.895 5.756 1.00 0.13 H new ATOM 0 HE2 PHE A 49 -13.028 -3.402 9.059 1.00 0.15 H new ATOM 0 HZ PHE A 49 -12.320 -1.687 7.486 1.00 0.12 H new ATOM 738 N PRO A 50 -18.452 -2.722 10.100 1.00 0.16 N ATOM 739 CA PRO A 50 -18.076 -2.364 11.463 1.00 0.16 C ATOM 740 C PRO A 50 -16.605 -2.679 11.689 1.00 0.21 C ATOM 741 O PRO A 50 -16.166 -3.794 11.496 1.00 0.27 O ATOM 742 CB PRO A 50 -18.949 -3.241 12.360 1.00 0.18 C ATOM 743 CG PRO A 50 -19.965 -3.971 11.446 1.00 0.20 C ATOM 744 CD PRO A 50 -19.562 -3.691 9.997 1.00 0.16 C ATOM 0 HA PRO A 50 -18.219 -1.303 11.669 1.00 0.16 H new ATOM 0 HB2 PRO A 50 -18.338 -3.960 12.906 1.00 0.18 H new ATOM 0 HB3 PRO A 50 -19.467 -2.634 13.103 1.00 0.18 H new ATOM 0 HG2 PRO A 50 -19.959 -5.043 11.645 1.00 0.20 H new ATOM 0 HG3 PRO A 50 -20.978 -3.616 11.638 1.00 0.20 H new ATOM 0 HD2 PRO A 50 -19.247 -4.603 9.490 1.00 0.16 H new ATOM 0 HD3 PRO A 50 -20.395 -3.281 9.426 1.00 0.16 H new ATOM 752 N ARG A 51 -15.866 -1.688 12.084 1.00 0.19 N ATOM 753 CA ARG A 51 -14.419 -1.917 12.321 1.00 0.34 C ATOM 754 C ARG A 51 -14.193 -2.940 13.428 1.00 0.36 C ATOM 755 O ARG A 51 -13.206 -3.637 13.434 1.00 0.56 O ATOM 756 CB ARG A 51 -13.785 -0.600 12.769 1.00 0.43 C ATOM 757 CG ARG A 51 -12.308 -0.854 13.081 1.00 0.74 C ATOM 758 CD ARG A 51 -12.094 -0.954 14.596 1.00 0.47 C ATOM 759 NE ARG A 51 -10.845 -1.731 14.857 1.00 2.44 N ATOM 760 CZ ARG A 51 -10.021 -1.327 15.785 1.00 1.72 C ATOM 761 NH1 ARG A 51 -10.413 -1.342 17.029 1.00 1.27 N ATOM 762 NH2 ARG A 51 -8.830 -0.921 15.439 1.00 1.50 N ATOM 0 H ARG A 51 -16.196 -0.738 12.252 1.00 0.19 H new ATOM 0 HA ARG A 51 -13.976 -2.288 11.397 1.00 0.34 H new ATOM 0 HB2 ARG A 51 -13.883 0.153 11.987 1.00 0.43 H new ATOM 0 HB3 ARG A 51 -14.297 -0.213 13.650 1.00 0.43 H new ATOM 0 HG2 ARG A 51 -11.981 -1.775 12.599 1.00 0.74 H new ATOM 0 HG3 ARG A 51 -11.699 -0.047 12.673 1.00 0.74 H new ATOM 0 HD2 ARG A 51 -12.017 0.042 15.033 1.00 0.47 H new ATOM 0 HD3 ARG A 51 -12.947 -1.443 15.066 1.00 0.47 H new ATOM 0 HE ARG A 51 -10.638 -2.570 14.315 1.00 2.44 H new ATOM 0 HH11 ARG A 51 -11.351 -1.666 17.264 1.00 1.27 H new ATOM 0 HH12 ARG A 51 -9.781 -1.030 17.767 1.00 1.27 H new ATOM 0 HH21 ARG A 51 -8.556 -0.923 14.456 1.00 1.50 H new ATOM 0 HH22 ARG A 51 -8.173 -0.602 16.151 1.00 1.50 H new ATOM 776 N ASN A 52 -15.102 -3.004 14.358 1.00 0.18 N ATOM 777 CA ASN A 52 -14.929 -3.983 15.464 1.00 0.25 C ATOM 778 C ASN A 52 -15.180 -5.409 15.011 1.00 0.17 C ATOM 779 O ASN A 52 -14.981 -6.346 15.758 1.00 0.11 O ATOM 780 CB ASN A 52 -15.905 -3.626 16.591 1.00 0.37 C ATOM 781 CG ASN A 52 -15.978 -4.781 17.591 1.00 1.80 C ATOM 782 OD1 ASN A 52 -16.850 -5.732 17.394 1.00 2.41 O flip ATOM 783 ND2 ASN A 52 -15.244 -4.828 18.556 1.00 2.98 N flip ATOM 0 H ASN A 52 -15.945 -2.431 14.401 1.00 0.18 H new ATOM 0 HA ASN A 52 -13.897 -3.928 15.809 1.00 0.25 H new ATOM 0 HB2 ASN A 52 -15.578 -2.716 17.094 1.00 0.37 H new ATOM 0 HB3 ASN A 52 -16.894 -3.425 16.179 1.00 0.37 H new ATOM 0 HD21 ASN A 52 -14.561 -4.087 18.714 1.00 2.98 H new ATOM 0 HD22 ASN A 52 -15.310 -5.609 19.209 1.00 2.98 H new ATOM 790 N TYR A 53 -15.595 -5.549 13.795 1.00 0.21 N ATOM 791 CA TYR A 53 -15.863 -6.913 13.278 1.00 0.15 C ATOM 792 C TYR A 53 -14.637 -7.435 12.542 1.00 0.10 C ATOM 793 O TYR A 53 -14.693 -8.442 11.867 1.00 0.06 O ATOM 794 CB TYR A 53 -17.053 -6.862 12.320 1.00 0.16 C ATOM 795 CG TYR A 53 -18.312 -7.285 13.071 1.00 0.15 C ATOM 796 CD1 TYR A 53 -18.806 -6.521 14.107 1.00 0.17 C ATOM 797 CD2 TYR A 53 -18.986 -8.426 12.701 1.00 0.17 C ATOM 798 CE1 TYR A 53 -19.965 -6.891 14.754 1.00 0.22 C ATOM 799 CE2 TYR A 53 -20.138 -8.795 13.346 1.00 0.17 C ATOM 800 CZ TYR A 53 -20.640 -8.034 14.381 1.00 0.20 C ATOM 801 OH TYR A 53 -21.802 -8.404 15.026 1.00 0.25 O ATOM 0 H TYR A 53 -15.761 -4.787 13.137 1.00 0.21 H new ATOM 0 HA TYR A 53 -16.090 -7.580 14.110 1.00 0.15 H new ATOM 0 HB2 TYR A 53 -17.173 -5.855 11.921 1.00 0.16 H new ATOM 0 HB3 TYR A 53 -16.881 -7.523 11.470 1.00 0.16 H new ATOM 0 HD1 TYR A 53 -18.282 -5.628 14.413 1.00 0.17 H new ATOM 0 HD2 TYR A 53 -18.604 -9.036 11.896 1.00 0.17 H new ATOM 0 HE1 TYR A 53 -20.347 -6.281 15.559 1.00 0.22 H new ATOM 0 HE2 TYR A 53 -20.658 -9.691 13.041 1.00 0.17 H new ATOM 0 HH TYR A 53 -22.144 -9.234 14.633 1.00 0.25 H new ATOM 811 N VAL A 54 -13.552 -6.717 12.682 1.00 0.12 N ATOM 812 CA VAL A 54 -12.289 -7.135 12.008 1.00 0.11 C ATOM 813 C VAL A 54 -11.113 -6.975 12.966 1.00 0.15 C ATOM 814 O VAL A 54 -11.263 -6.431 14.042 1.00 0.19 O ATOM 815 CB VAL A 54 -12.012 -6.255 10.790 1.00 0.09 C ATOM 816 CG1 VAL A 54 -13.042 -6.538 9.692 1.00 0.13 C ATOM 817 CG2 VAL A 54 -12.046 -4.774 11.166 1.00 0.05 C ATOM 0 H VAL A 54 -13.487 -5.861 13.233 1.00 0.12 H new ATOM 0 HA VAL A 54 -12.403 -8.175 11.702 1.00 0.11 H new ATOM 0 HB VAL A 54 -11.015 -6.492 10.419 1.00 0.09 H new ATOM 0 HG11 VAL A 54 -12.836 -5.906 8.828 1.00 0.13 H new ATOM 0 HG12 VAL A 54 -12.981 -7.586 9.398 1.00 0.13 H new ATOM 0 HG13 VAL A 54 -14.043 -6.324 10.068 1.00 0.13 H new ATOM 0 HG21 VAL A 54 -11.846 -4.169 10.281 1.00 0.05 H new ATOM 0 HG22 VAL A 54 -13.029 -4.522 11.563 1.00 0.05 H new ATOM 0 HG23 VAL A 54 -11.287 -4.573 11.922 1.00 0.05 H new ATOM 827 N THR A 55 -9.970 -7.449 12.560 1.00 0.18 N ATOM 828 CA THR A 55 -8.778 -7.328 13.431 1.00 0.22 C ATOM 829 C THR A 55 -7.537 -7.045 12.555 1.00 0.38 C ATOM 830 O THR A 55 -7.242 -7.823 11.669 1.00 0.43 O ATOM 831 CB THR A 55 -8.603 -8.664 14.138 1.00 0.06 C ATOM 832 OG1 THR A 55 -7.205 -8.864 14.245 1.00 0.15 O ATOM 833 CG2 THR A 55 -9.100 -9.793 13.239 1.00 0.10 C ATOM 0 H THR A 55 -9.813 -7.913 11.665 1.00 0.18 H new ATOM 0 HA THR A 55 -8.896 -6.518 14.151 1.00 0.22 H new ATOM 0 HB THR A 55 -9.135 -8.661 15.090 1.00 0.06 H new ATOM 0 HG1 THR A 55 -7.030 -9.716 14.697 1.00 0.15 H new ATOM 0 HG21 THR A 55 -8.973 -10.748 13.750 1.00 0.10 H new ATOM 0 HG22 THR A 55 -10.155 -9.640 13.013 1.00 0.10 H new ATOM 0 HG23 THR A 55 -8.527 -9.798 12.312 1.00 0.10 H new ATOM 841 N PRO A 56 -6.818 -5.952 12.795 1.00 0.81 N ATOM 842 CA PRO A 56 -5.631 -5.648 11.978 1.00 1.01 C ATOM 843 C PRO A 56 -4.586 -6.757 12.043 1.00 1.23 C ATOM 844 O PRO A 56 -4.401 -7.389 13.064 1.00 1.63 O ATOM 845 CB PRO A 56 -5.057 -4.351 12.573 1.00 1.61 C ATOM 846 CG PRO A 56 -5.962 -3.933 13.755 1.00 1.87 C ATOM 847 CD PRO A 56 -7.090 -4.966 13.868 1.00 1.23 C ATOM 0 HA PRO A 56 -5.901 -5.552 10.926 1.00 1.01 H new ATOM 0 HB2 PRO A 56 -4.033 -4.507 12.912 1.00 1.61 H new ATOM 0 HB3 PRO A 56 -5.027 -3.565 11.818 1.00 1.61 H new ATOM 0 HG2 PRO A 56 -5.387 -3.892 14.680 1.00 1.87 H new ATOM 0 HG3 PRO A 56 -6.371 -2.937 13.589 1.00 1.87 H new ATOM 0 HD2 PRO A 56 -7.093 -5.441 14.849 1.00 1.23 H new ATOM 0 HD3 PRO A 56 -8.066 -4.500 13.737 1.00 1.23 H new ATOM 855 N VAL A 57 -3.918 -6.961 10.940 1.00 1.13 N ATOM 856 CA VAL A 57 -2.875 -8.019 10.887 1.00 1.51 C ATOM 857 C VAL A 57 -1.572 -7.541 11.525 1.00 2.02 C ATOM 858 O VAL A 57 -0.636 -7.181 10.840 1.00 3.30 O ATOM 859 CB VAL A 57 -2.611 -8.344 9.413 1.00 1.45 C ATOM 860 CG1 VAL A 57 -1.551 -9.445 9.317 1.00 2.42 C ATOM 861 CG2 VAL A 57 -3.909 -8.838 8.767 1.00 0.86 C ATOM 0 H VAL A 57 -4.051 -6.439 10.074 1.00 1.13 H new ATOM 0 HA VAL A 57 -3.224 -8.894 11.435 1.00 1.51 H new ATOM 0 HB VAL A 57 -2.258 -7.450 8.898 1.00 1.45 H new ATOM 0 HG11 VAL A 57 -1.362 -9.678 8.269 1.00 2.42 H new ATOM 0 HG12 VAL A 57 -0.628 -9.103 9.785 1.00 2.42 H new ATOM 0 HG13 VAL A 57 -1.908 -10.339 9.828 1.00 2.42 H new ATOM 0 HG21 VAL A 57 -3.728 -9.071 7.718 1.00 0.86 H new ATOM 0 HG22 VAL A 57 -4.254 -9.734 9.283 1.00 0.86 H new ATOM 0 HG23 VAL A 57 -4.670 -8.061 8.840 1.00 0.86 H new ATOM 871 N ASN A 58 -1.537 -7.550 12.829 1.00 2.48 N ATOM 872 CA ASN A 58 -0.309 -7.102 13.535 1.00 2.89 C ATOM 873 C ASN A 58 -0.160 -7.843 14.861 1.00 2.57 C ATOM 874 O ASN A 58 -1.096 -8.453 15.339 1.00 2.72 O ATOM 875 CB ASN A 58 -0.430 -5.599 13.818 1.00 4.51 C ATOM 876 CG ASN A 58 0.039 -4.811 12.593 1.00 3.54 C ATOM 877 OD1 ASN A 58 0.934 -5.223 11.882 1.00 3.79 O ATOM 878 ND2 ASN A 58 -0.539 -3.674 12.311 1.00 2.98 N ATOM 0 H ASN A 58 -2.304 -7.847 13.432 1.00 2.48 H new ATOM 0 HA ASN A 58 0.561 -7.310 12.912 1.00 2.89 H new ATOM 0 HB2 ASN A 58 -1.463 -5.344 14.054 1.00 4.51 H new ATOM 0 HB3 ASN A 58 0.171 -5.332 14.688 1.00 4.51 H new ATOM 0 HD21 ASN A 58 -0.238 -3.137 11.498 1.00 2.98 H new ATOM 0 HD22 ASN A 58 -1.291 -3.323 12.904 1.00 2.98 H new ATOM 885 N ARG A 59 1.012 -7.785 15.433 1.00 2.63 N ATOM 886 CA ARG A 59 1.219 -8.486 16.728 1.00 2.92 C ATOM 887 C ARG A 59 2.540 -8.065 17.370 1.00 3.33 C ATOM 888 O ARG A 59 3.294 -7.408 16.672 1.00 2.29 O ATOM 889 CB ARG A 59 1.259 -9.997 16.449 1.00 2.19 C ATOM 890 CG ARG A 59 1.230 -10.771 17.774 1.00 3.38 C ATOM 891 CD ARG A 59 0.080 -11.781 17.744 1.00 4.50 C ATOM 892 NE ARG A 59 0.340 -12.779 16.668 1.00 5.86 N ATOM 893 CZ ARG A 59 1.322 -13.628 16.804 1.00 7.08 C ATOM 894 NH1 ARG A 59 1.674 -14.002 18.005 1.00 7.32 N ATOM 895 NH2 ARG A 59 1.914 -14.083 15.735 1.00 8.09 N ATOM 896 OXT ARG A 59 2.722 -8.421 18.523 1.00 5.00 O ATOM 0 H ARG A 59 1.824 -7.289 15.065 1.00 2.63 H new ATOM 0 HA ARG A 59 0.408 -8.231 17.410 1.00 2.92 H new ATOM 0 HB2 ARG A 59 0.409 -10.285 15.831 1.00 2.19 H new ATOM 0 HB3 ARG A 59 2.160 -10.249 15.890 1.00 2.19 H new ATOM 0 HG2 ARG A 59 2.178 -11.286 17.928 1.00 3.38 H new ATOM 0 HG3 ARG A 59 1.102 -10.082 18.609 1.00 3.38 H new ATOM 0 HD2 ARG A 59 -0.007 -12.281 18.709 1.00 4.50 H new ATOM 0 HD3 ARG A 59 -0.866 -11.270 17.563 1.00 4.50 H new ATOM 0 HE ARG A 59 -0.245 -12.798 15.832 1.00 5.86 H new ATOM 0 HH11 ARG A 59 1.184 -13.631 18.819 1.00 7.32 H new ATOM 0 HH12 ARG A 59 2.439 -14.665 18.129 1.00 7.32 H new ATOM 0 HH21 ARG A 59 1.608 -13.775 14.812 1.00 8.09 H new ATOM 0 HH22 ARG A 59 2.683 -14.747 15.822 1.00 8.09 H new TER 910 ARG A 59