USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=12 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 36 ASN : amide:sc= -1.9! C(o=-1.6!,f=-3.2!) USER MOD Set 1.2: A 52 ASN : amide:sc= 0.292 K(o=-1.6,f=-3.2) USER MOD Set 2.1: A 3 THR OG1 : rot 168:sc= -4.09! USER MOD Set 2.2: A 28 HIS : no HD1:sc= -0.305 X(o=-4.4,f=-4.2) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.11 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.365 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -2.23! C(o=-2.2!,f=-1.6!) USER MOD Single : A 14 GLN : amide:sc= -0.0517 X(o=-0.052,f=0) USER MOD Single : A 30 MET CE :methyl -160:sc= 0 (180deg=-0.0231) USER MOD Single : A 32 ASN : amide:sc= 0.453 K(o=0.45,f=-0.53) USER MOD Single : A 33 SER OG : rot 62:sc= 0.727 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -130:sc= -0.467! USER MOD Single : A 43 HIS : no HE2:sc= -5.71! C(o=-5.7!,f=-7.5!) USER MOD Single : A 45 GLN : amide:sc= -0.0477 K(o=-0.048,f=-0.91) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0688 USER MOD Single : A 48 MET CE :methyl 175:sc= 0 (180deg=-0.00902) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -69:sc= 1.11 USER MOD Single : A 58 ASN : amide:sc= -1.6 K(o=-1.6,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.554 2.372 6.427 1.00 5.12 N ATOM 2 CA GLY A 1 0.933 1.192 7.093 1.00 4.36 C ATOM 3 C GLY A 1 0.070 0.420 6.091 1.00 3.27 C ATOM 4 O GLY A 1 -0.089 0.836 4.961 1.00 3.88 O ATOM 0 H1 GLY A 1 2.588 2.262 6.419 1.00 5.12 H new ATOM 0 H2 GLY A 1 1.206 2.442 5.449 1.00 5.12 H new ATOM 0 H3 GLY A 1 1.302 3.237 6.947 1.00 5.12 H new ATOM 0 HA2 GLY A 1 1.709 0.541 7.495 1.00 4.36 H new ATOM 0 HA3 GLY A 1 0.323 1.518 7.935 1.00 4.36 H new ATOM 10 N SER A 2 -0.465 -0.690 6.530 1.00 2.22 N ATOM 11 CA SER A 2 -1.320 -1.504 5.621 1.00 1.19 C ATOM 12 C SER A 2 -2.802 -1.249 5.895 1.00 0.95 C ATOM 13 O SER A 2 -3.155 -0.609 6.866 1.00 1.20 O ATOM 14 CB SER A 2 -1.021 -2.989 5.870 1.00 0.95 C ATOM 15 OG SER A 2 -1.781 -3.666 4.878 1.00 3.40 O ATOM 0 H SER A 2 -0.347 -1.064 7.472 1.00 2.22 H new ATOM 0 HA SER A 2 -1.102 -1.228 4.589 1.00 1.19 H new ATOM 0 HB2 SER A 2 0.043 -3.203 5.772 1.00 0.95 H new ATOM 0 HB3 SER A 2 -1.316 -3.292 6.874 1.00 0.95 H new ATOM 0 HG SER A 2 -1.645 -4.633 4.965 1.00 3.40 H new ATOM 21 N THR A 3 -3.636 -1.761 5.026 1.00 0.56 N ATOM 22 CA THR A 3 -5.104 -1.574 5.198 1.00 0.50 C ATOM 23 C THR A 3 -5.827 -2.915 5.029 1.00 0.40 C ATOM 24 O THR A 3 -6.827 -3.025 4.354 1.00 0.76 O ATOM 25 CB THR A 3 -5.562 -0.563 4.128 1.00 0.40 C ATOM 26 OG1 THR A 3 -6.710 -1.103 3.510 1.00 0.45 O ATOM 27 CG2 THR A 3 -4.547 -0.487 3.002 1.00 0.29 C ATOM 0 H THR A 3 -3.361 -2.300 4.205 1.00 0.56 H new ATOM 0 HA THR A 3 -5.339 -1.201 6.195 1.00 0.50 H new ATOM 0 HB THR A 3 -5.711 0.406 4.604 1.00 0.40 H new ATOM 0 HG1 THR A 3 -7.141 -0.415 2.961 1.00 0.45 H new ATOM 0 HG21 THR A 3 -4.885 0.231 2.255 1.00 0.29 H new ATOM 0 HG22 THR A 3 -3.584 -0.169 3.401 1.00 0.29 H new ATOM 0 HG23 THR A 3 -4.442 -1.469 2.540 1.00 0.29 H new ATOM 35 N TYR A 4 -5.298 -3.919 5.667 1.00 0.37 N ATOM 36 CA TYR A 4 -5.927 -5.260 5.564 1.00 0.18 C ATOM 37 C TYR A 4 -6.126 -5.880 6.945 1.00 0.16 C ATOM 38 O TYR A 4 -5.254 -5.848 7.792 1.00 0.32 O ATOM 39 CB TYR A 4 -5.010 -6.151 4.725 1.00 0.34 C ATOM 40 CG TYR A 4 -5.586 -6.297 3.315 1.00 0.26 C ATOM 41 CD1 TYR A 4 -6.822 -6.876 3.123 1.00 0.41 C ATOM 42 CD2 TYR A 4 -4.881 -5.846 2.216 1.00 0.60 C ATOM 43 CE1 TYR A 4 -7.349 -7.000 1.854 1.00 0.76 C ATOM 44 CE2 TYR A 4 -5.408 -5.971 0.946 1.00 0.87 C ATOM 45 CZ TYR A 4 -6.646 -6.550 0.755 1.00 0.94 C ATOM 46 OH TYR A 4 -7.168 -6.688 -0.514 1.00 1.31 O ATOM 0 H TYR A 4 -4.463 -3.869 6.251 1.00 0.37 H new ATOM 0 HA TYR A 4 -6.907 -5.166 5.097 1.00 0.18 H new ATOM 0 HB2 TYR A 4 -4.010 -5.719 4.677 1.00 0.34 H new ATOM 0 HB3 TYR A 4 -4.912 -7.131 5.192 1.00 0.34 H new ATOM 0 HD1 TYR A 4 -7.383 -7.236 3.973 1.00 0.41 H new ATOM 0 HD2 TYR A 4 -3.910 -5.392 2.351 1.00 0.60 H new ATOM 0 HE1 TYR A 4 -8.320 -7.453 1.720 1.00 0.76 H new ATOM 0 HE2 TYR A 4 -4.847 -5.613 0.095 1.00 0.87 H new ATOM 0 HH TYR A 4 -6.540 -6.316 -1.168 1.00 1.31 H new ATOM 56 N VAL A 5 -7.288 -6.428 7.125 1.00 0.21 N ATOM 57 CA VAL A 5 -7.645 -7.075 8.411 1.00 0.18 C ATOM 58 C VAL A 5 -8.112 -8.500 8.158 1.00 0.23 C ATOM 59 O VAL A 5 -7.846 -9.069 7.122 1.00 0.21 O ATOM 60 CB VAL A 5 -8.824 -6.308 8.978 1.00 0.15 C ATOM 61 CG1 VAL A 5 -8.519 -4.802 8.969 1.00 0.20 C ATOM 62 CG2 VAL A 5 -10.022 -6.582 8.080 1.00 0.16 C ATOM 0 H VAL A 5 -8.023 -6.455 6.418 1.00 0.21 H new ATOM 0 HA VAL A 5 -6.786 -7.080 9.082 1.00 0.18 H new ATOM 0 HB VAL A 5 -9.024 -6.619 10.003 1.00 0.15 H new ATOM 0 HG11 VAL A 5 -9.369 -4.256 9.377 1.00 0.20 H new ATOM 0 HG12 VAL A 5 -7.636 -4.606 9.577 1.00 0.20 H new ATOM 0 HG13 VAL A 5 -8.335 -4.474 7.946 1.00 0.20 H new ATOM 0 HG21 VAL A 5 -10.891 -6.044 8.459 1.00 0.16 H new ATOM 0 HG22 VAL A 5 -9.801 -6.247 7.067 1.00 0.16 H new ATOM 0 HG23 VAL A 5 -10.233 -7.651 8.070 1.00 0.16 H new ATOM 72 N GLN A 6 -8.769 -9.052 9.132 1.00 0.29 N ATOM 73 CA GLN A 6 -9.290 -10.437 9.003 1.00 0.31 C ATOM 74 C GLN A 6 -10.576 -10.519 9.776 1.00 0.26 C ATOM 75 O GLN A 6 -10.577 -10.636 10.974 1.00 0.25 O ATOM 76 CB GLN A 6 -8.336 -11.485 9.559 1.00 0.37 C ATOM 77 CG GLN A 6 -6.885 -11.093 9.308 1.00 0.25 C ATOM 78 CD GLN A 6 -5.994 -12.300 9.625 1.00 0.25 C ATOM 79 OE1 GLN A 6 -4.791 -12.183 9.749 1.00 0.54 O ATOM 80 NE2 GLN A 6 -6.553 -13.476 9.772 1.00 0.86 N ATOM 0 H GLN A 6 -8.970 -8.598 10.023 1.00 0.29 H new ATOM 0 HA GLN A 6 -9.424 -10.645 7.941 1.00 0.31 H new ATOM 0 HB2 GLN A 6 -8.504 -11.603 10.629 1.00 0.37 H new ATOM 0 HB3 GLN A 6 -8.541 -12.450 9.096 1.00 0.37 H new ATOM 0 HG2 GLN A 6 -6.750 -10.784 8.271 1.00 0.25 H new ATOM 0 HG3 GLN A 6 -6.609 -10.243 9.932 1.00 0.25 H new ATOM 0 HE21 GLN A 6 -7.563 -13.577 9.669 1.00 0.86 H new ATOM 0 HE22 GLN A 6 -5.978 -14.290 9.990 1.00 0.86 H new ATOM 89 N ALA A 7 -11.636 -10.441 9.058 1.00 0.25 N ATOM 90 CA ALA A 7 -12.973 -10.502 9.682 1.00 0.19 C ATOM 91 C ALA A 7 -12.973 -11.224 11.040 1.00 0.14 C ATOM 92 O ALA A 7 -12.756 -12.415 11.117 1.00 0.09 O ATOM 93 CB ALA A 7 -13.891 -11.231 8.714 1.00 0.21 C ATOM 0 H ALA A 7 -11.640 -10.335 8.044 1.00 0.25 H new ATOM 0 HA ALA A 7 -13.311 -9.485 9.880 1.00 0.19 H new ATOM 0 HB1 ALA A 7 -14.892 -11.296 9.141 1.00 0.21 H new ATOM 0 HB2 ALA A 7 -13.934 -10.685 7.772 1.00 0.21 H new ATOM 0 HB3 ALA A 7 -13.507 -12.235 8.534 1.00 0.21 H new ATOM 99 N LEU A 8 -13.206 -10.468 12.083 1.00 0.17 N ATOM 100 CA LEU A 8 -13.230 -11.050 13.448 1.00 0.16 C ATOM 101 C LEU A 8 -14.401 -12.002 13.560 1.00 0.12 C ATOM 102 O LEU A 8 -14.301 -13.064 14.143 1.00 0.19 O ATOM 103 CB LEU A 8 -13.437 -9.883 14.431 1.00 0.20 C ATOM 104 CG LEU A 8 -12.568 -10.047 15.685 1.00 0.30 C ATOM 105 CD1 LEU A 8 -12.337 -8.667 16.299 1.00 0.33 C ATOM 106 CD2 LEU A 8 -13.307 -10.925 16.695 1.00 0.27 C ATOM 0 H LEU A 8 -13.382 -9.464 12.041 1.00 0.17 H new ATOM 0 HA LEU A 8 -12.307 -11.589 13.663 1.00 0.16 H new ATOM 0 HB2 LEU A 8 -13.193 -8.942 13.938 1.00 0.20 H new ATOM 0 HB3 LEU A 8 -14.487 -9.829 14.718 1.00 0.20 H new ATOM 0 HG LEU A 8 -11.616 -10.509 15.425 1.00 0.30 H new ATOM 0 HD11 LEU A 8 -11.720 -8.765 17.192 1.00 0.33 H new ATOM 0 HD12 LEU A 8 -11.830 -8.028 15.576 1.00 0.33 H new ATOM 0 HD13 LEU A 8 -13.296 -8.223 16.567 1.00 0.33 H new ATOM 0 HD21 LEU A 8 -12.695 -11.046 17.589 1.00 0.27 H new ATOM 0 HD22 LEU A 8 -14.252 -10.454 16.964 1.00 0.27 H new ATOM 0 HD23 LEU A 8 -13.501 -11.903 16.254 1.00 0.27 H new ATOM 118 N PHE A 9 -15.497 -11.579 13.005 1.00 0.16 N ATOM 119 CA PHE A 9 -16.718 -12.404 13.029 1.00 0.12 C ATOM 120 C PHE A 9 -17.405 -12.276 11.698 1.00 0.11 C ATOM 121 O PHE A 9 -16.899 -11.683 10.766 1.00 0.16 O ATOM 122 CB PHE A 9 -17.691 -11.870 14.086 1.00 0.08 C ATOM 123 CG PHE A 9 -17.890 -12.899 15.202 1.00 0.10 C ATOM 124 CD1 PHE A 9 -16.830 -13.276 16.006 1.00 0.80 C ATOM 125 CD2 PHE A 9 -19.138 -13.447 15.437 1.00 0.64 C ATOM 126 CE1 PHE A 9 -17.016 -14.183 17.029 1.00 0.80 C ATOM 127 CE2 PHE A 9 -19.322 -14.356 16.460 1.00 0.65 C ATOM 128 CZ PHE A 9 -18.262 -14.724 17.256 1.00 0.11 C ATOM 0 H PHE A 9 -15.594 -10.682 12.530 1.00 0.16 H new ATOM 0 HA PHE A 9 -16.444 -13.436 13.249 1.00 0.12 H new ATOM 0 HB2 PHE A 9 -17.307 -10.940 14.505 1.00 0.08 H new ATOM 0 HB3 PHE A 9 -18.650 -11.638 13.622 1.00 0.08 H new ATOM 0 HD1 PHE A 9 -15.850 -12.858 15.832 1.00 0.80 H new ATOM 0 HD2 PHE A 9 -19.974 -13.162 14.816 1.00 0.64 H new ATOM 0 HE1 PHE A 9 -16.182 -14.469 17.653 1.00 0.80 H new ATOM 0 HE2 PHE A 9 -20.300 -14.779 16.636 1.00 0.65 H new ATOM 0 HZ PHE A 9 -18.406 -15.435 18.056 1.00 0.11 H new ATOM 138 N ASP A 10 -18.543 -12.837 11.655 1.00 0.14 N ATOM 139 CA ASP A 10 -19.337 -12.795 10.432 1.00 0.20 C ATOM 140 C ASP A 10 -20.162 -11.526 10.406 1.00 0.20 C ATOM 141 O ASP A 10 -20.981 -11.302 11.273 1.00 0.30 O ATOM 142 CB ASP A 10 -20.269 -13.984 10.453 1.00 0.23 C ATOM 143 CG ASP A 10 -19.794 -14.976 11.513 1.00 0.25 C ATOM 144 OD1 ASP A 10 -20.105 -14.725 12.666 1.00 0.68 O ATOM 145 OD2 ASP A 10 -19.144 -15.926 11.110 1.00 0.68 O ATOM 0 H ASP A 10 -18.973 -13.337 12.433 1.00 0.14 H new ATOM 0 HA ASP A 10 -18.689 -12.819 9.556 1.00 0.20 H new ATOM 0 HB2 ASP A 10 -21.287 -13.660 10.671 1.00 0.23 H new ATOM 0 HB3 ASP A 10 -20.290 -14.462 9.474 1.00 0.23 H new ATOM 150 N PHE A 11 -19.944 -10.736 9.401 1.00 0.23 N ATOM 151 CA PHE A 11 -20.709 -9.462 9.298 1.00 0.24 C ATOM 152 C PHE A 11 -21.792 -9.543 8.246 1.00 0.25 C ATOM 153 O PHE A 11 -21.517 -9.449 7.065 1.00 0.26 O ATOM 154 CB PHE A 11 -19.763 -8.334 8.884 1.00 0.18 C ATOM 155 CG PHE A 11 -20.590 -7.056 8.777 1.00 0.18 C ATOM 156 CD1 PHE A 11 -21.215 -6.541 9.896 1.00 0.23 C ATOM 157 CD2 PHE A 11 -20.777 -6.436 7.556 1.00 0.15 C ATOM 158 CE1 PHE A 11 -22.015 -5.427 9.796 1.00 0.25 C ATOM 159 CE2 PHE A 11 -21.577 -5.322 7.457 1.00 0.17 C ATOM 160 CZ PHE A 11 -22.197 -4.816 8.576 1.00 0.22 C ATOM 0 H PHE A 11 -19.276 -10.911 8.650 1.00 0.23 H new ATOM 0 HA PHE A 11 -21.161 -9.276 10.272 1.00 0.24 H new ATOM 0 HB2 PHE A 11 -18.966 -8.214 9.617 1.00 0.18 H new ATOM 0 HB3 PHE A 11 -19.287 -8.563 7.931 1.00 0.18 H new ATOM 0 HD1 PHE A 11 -21.074 -7.016 10.856 1.00 0.23 H new ATOM 0 HD2 PHE A 11 -20.292 -6.829 6.675 1.00 0.15 H new ATOM 0 HE1 PHE A 11 -22.501 -5.031 10.675 1.00 0.25 H new ATOM 0 HE2 PHE A 11 -21.719 -4.844 6.499 1.00 0.17 H new ATOM 0 HZ PHE A 11 -22.825 -3.941 8.497 1.00 0.22 H new ATOM 170 N ASP A 12 -23.009 -9.700 8.674 1.00 0.27 N ATOM 171 CA ASP A 12 -24.076 -9.779 7.660 1.00 0.29 C ATOM 172 C ASP A 12 -24.511 -8.376 7.257 1.00 0.14 C ATOM 173 O ASP A 12 -24.832 -7.574 8.110 1.00 0.16 O ATOM 174 CB ASP A 12 -25.326 -10.435 8.225 1.00 0.43 C ATOM 175 CG ASP A 12 -25.356 -10.274 9.749 1.00 2.79 C ATOM 176 OD1 ASP A 12 -25.161 -9.149 10.178 1.00 4.59 O ATOM 177 OD2 ASP A 12 -25.571 -11.286 10.395 1.00 3.39 O ATOM 0 H ASP A 12 -23.300 -9.774 9.649 1.00 0.27 H new ATOM 0 HA ASP A 12 -23.672 -10.350 6.824 1.00 0.29 H new ATOM 0 HB2 ASP A 12 -26.215 -9.983 7.785 1.00 0.43 H new ATOM 0 HB3 ASP A 12 -25.343 -11.493 7.962 1.00 0.43 H new ATOM 182 N PRO A 13 -24.523 -8.075 5.987 1.00 0.12 N ATOM 183 CA PRO A 13 -24.934 -6.753 5.535 1.00 0.15 C ATOM 184 C PRO A 13 -26.138 -6.191 6.271 1.00 0.20 C ATOM 185 O PRO A 13 -27.233 -6.709 6.181 1.00 0.94 O ATOM 186 CB PRO A 13 -25.345 -7.026 4.107 1.00 0.31 C ATOM 187 CG PRO A 13 -24.421 -8.140 3.621 1.00 0.33 C ATOM 188 CD PRO A 13 -24.124 -8.976 4.869 1.00 0.27 C ATOM 0 HA PRO A 13 -24.139 -6.023 5.688 1.00 0.15 H new ATOM 0 HB2 PRO A 13 -26.390 -7.331 4.051 1.00 0.31 H new ATOM 0 HB3 PRO A 13 -25.240 -6.133 3.491 1.00 0.31 H new ATOM 0 HG2 PRO A 13 -24.899 -8.741 2.847 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -23.506 -7.735 3.190 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -24.695 -9.904 4.877 1.00 0.27 H new ATOM 0 HD3 PRO A 13 -23.071 -9.249 4.929 1.00 0.27 H new ATOM 196 N GLN A 14 -25.900 -5.150 6.992 1.00 0.68 N ATOM 197 CA GLN A 14 -27.000 -4.513 7.739 1.00 0.65 C ATOM 198 C GLN A 14 -27.509 -3.405 6.840 1.00 0.52 C ATOM 199 O GLN A 14 -28.317 -2.580 7.214 1.00 0.52 O ATOM 200 CB GLN A 14 -26.440 -3.905 9.026 1.00 0.72 C ATOM 201 CG GLN A 14 -25.721 -4.992 9.826 1.00 1.70 C ATOM 202 CD GLN A 14 -25.450 -4.474 11.239 1.00 1.76 C ATOM 203 OE1 GLN A 14 -26.165 -4.782 12.172 1.00 1.03 O ATOM 204 NE2 GLN A 14 -24.432 -3.683 11.440 1.00 3.79 N ATOM 0 H GLN A 14 -24.987 -4.709 7.098 1.00 0.68 H new ATOM 0 HA GLN A 14 -27.787 -5.220 8.001 1.00 0.65 H new ATOM 0 HB2 GLN A 14 -25.750 -3.095 8.789 1.00 0.72 H new ATOM 0 HB3 GLN A 14 -27.246 -3.474 9.619 1.00 0.72 H new ATOM 0 HG2 GLN A 14 -26.330 -5.895 9.867 1.00 1.70 H new ATOM 0 HG3 GLN A 14 -24.784 -5.261 9.338 1.00 1.70 H new ATOM 0 HE21 GLN A 14 -23.828 -3.421 10.661 1.00 3.79 H new ATOM 0 HE22 GLN A 14 -24.240 -3.327 12.376 1.00 3.79 H new ATOM 213 N GLU A 15 -26.981 -3.441 5.645 1.00 0.86 N ATOM 214 CA GLU A 15 -27.337 -2.447 4.612 1.00 1.30 C ATOM 215 C GLU A 15 -27.089 -3.034 3.227 1.00 1.66 C ATOM 216 O GLU A 15 -26.361 -3.998 3.091 1.00 1.68 O ATOM 217 CB GLU A 15 -26.381 -1.269 4.774 1.00 1.15 C ATOM 218 CG GLU A 15 -26.741 -0.479 6.034 1.00 1.28 C ATOM 219 CD GLU A 15 -26.010 0.865 6.016 1.00 1.48 C ATOM 220 OE1 GLU A 15 -26.337 1.649 5.139 1.00 0.82 O ATOM 221 OE2 GLU A 15 -25.165 1.033 6.879 1.00 3.36 O ATOM 0 H GLU A 15 -26.301 -4.139 5.343 1.00 0.86 H new ATOM 0 HA GLU A 15 -28.382 -2.157 4.716 1.00 1.30 H new ATOM 0 HB2 GLU A 15 -25.354 -1.629 4.840 1.00 1.15 H new ATOM 0 HB3 GLU A 15 -26.436 -0.621 3.899 1.00 1.15 H new ATOM 0 HG2 GLU A 15 -27.818 -0.319 6.081 1.00 1.28 H new ATOM 0 HG3 GLU A 15 -26.463 -1.045 6.923 1.00 1.28 H new ATOM 228 N ASP A 16 -27.686 -2.445 2.230 1.00 2.09 N ATOM 229 CA ASP A 16 -27.480 -2.965 0.855 1.00 2.53 C ATOM 230 C ASP A 16 -26.424 -2.117 0.161 1.00 1.92 C ATOM 231 O ASP A 16 -25.979 -2.430 -0.926 1.00 3.59 O ATOM 232 CB ASP A 16 -28.798 -2.865 0.075 1.00 3.42 C ATOM 233 CG ASP A 16 -29.267 -4.271 -0.314 1.00 4.14 C ATOM 234 OD1 ASP A 16 -28.631 -4.831 -1.193 1.00 4.98 O ATOM 235 OD2 ASP A 16 -30.234 -4.705 0.290 1.00 3.92 O ATOM 0 H ASP A 16 -28.301 -1.635 2.308 1.00 2.09 H new ATOM 0 HA ASP A 16 -27.155 -4.005 0.896 1.00 2.53 H new ATOM 0 HB2 ASP A 16 -29.557 -2.372 0.683 1.00 3.42 H new ATOM 0 HB3 ASP A 16 -28.660 -2.256 -0.818 1.00 3.42 H new ATOM 240 N GLY A 17 -26.042 -1.058 0.822 1.00 0.69 N ATOM 241 CA GLY A 17 -25.013 -0.152 0.246 1.00 1.30 C ATOM 242 C GLY A 17 -23.673 -0.374 0.947 1.00 1.05 C ATOM 243 O GLY A 17 -22.666 0.175 0.541 1.00 1.01 O ATOM 0 H GLY A 17 -26.400 -0.783 1.737 1.00 0.69 H new ATOM 0 HA2 GLY A 17 -24.909 -0.338 -0.823 1.00 1.30 H new ATOM 0 HA3 GLY A 17 -25.325 0.886 0.360 1.00 1.30 H new ATOM 247 N GLU A 18 -23.691 -1.176 1.987 1.00 0.94 N ATOM 248 CA GLU A 18 -22.430 -1.448 2.727 1.00 0.83 C ATOM 249 C GLU A 18 -21.834 -2.812 2.364 1.00 0.65 C ATOM 250 O GLU A 18 -22.250 -3.450 1.418 1.00 0.88 O ATOM 251 CB GLU A 18 -22.671 -1.261 4.234 1.00 1.22 C ATOM 252 CG GLU A 18 -22.812 -2.596 4.931 1.00 0.63 C ATOM 253 CD GLU A 18 -23.443 -2.390 6.310 1.00 0.62 C ATOM 254 OE1 GLU A 18 -23.035 -1.437 6.953 1.00 0.57 O ATOM 255 OE2 GLU A 18 -24.302 -3.190 6.637 1.00 0.74 O ATOM 0 H GLU A 18 -24.520 -1.647 2.348 1.00 0.94 H new ATOM 0 HA GLU A 18 -21.671 -0.726 2.424 1.00 0.83 H new ATOM 0 HB2 GLU A 18 -21.843 -0.704 4.672 1.00 1.22 H new ATOM 0 HB3 GLU A 18 -23.572 -0.668 4.391 1.00 1.22 H new ATOM 0 HG2 GLU A 18 -23.430 -3.266 4.333 1.00 0.63 H new ATOM 0 HG3 GLU A 18 -21.835 -3.069 5.034 1.00 0.63 H new ATOM 262 N LEU A 19 -20.875 -3.211 3.125 1.00 0.30 N ATOM 263 CA LEU A 19 -20.183 -4.505 2.902 1.00 0.11 C ATOM 264 C LEU A 19 -20.838 -5.733 3.574 1.00 0.14 C ATOM 265 O LEU A 19 -21.816 -5.622 4.284 1.00 0.27 O ATOM 266 CB LEU A 19 -18.794 -4.293 3.510 1.00 0.10 C ATOM 267 CG LEU A 19 -17.740 -4.873 2.594 1.00 0.21 C ATOM 268 CD1 LEU A 19 -17.464 -3.883 1.461 1.00 0.24 C ATOM 269 CD2 LEU A 19 -16.458 -5.115 3.397 1.00 0.30 C ATOM 0 H LEU A 19 -20.525 -2.680 3.922 1.00 0.30 H new ATOM 0 HA LEU A 19 -20.202 -4.739 1.838 1.00 0.11 H new ATOM 0 HB2 LEU A 19 -18.612 -3.229 3.661 1.00 0.10 H new ATOM 0 HB3 LEU A 19 -18.739 -4.768 4.489 1.00 0.10 H new ATOM 0 HG LEU A 19 -18.086 -5.817 2.173 1.00 0.21 H new ATOM 0 HD11 LEU A 19 -16.705 -4.294 0.796 1.00 0.24 H new ATOM 0 HD12 LEU A 19 -18.382 -3.707 0.900 1.00 0.24 H new ATOM 0 HD13 LEU A 19 -17.109 -2.941 1.879 1.00 0.24 H new ATOM 0 HD21 LEU A 19 -15.693 -5.533 2.743 1.00 0.30 H new ATOM 0 HD22 LEU A 19 -16.105 -4.171 3.811 1.00 0.30 H new ATOM 0 HD23 LEU A 19 -16.663 -5.813 4.208 1.00 0.30 H new ATOM 281 N GLY A 20 -20.254 -6.888 3.288 1.00 0.16 N ATOM 282 CA GLY A 20 -20.743 -8.194 3.845 1.00 0.14 C ATOM 283 C GLY A 20 -19.650 -9.264 3.716 1.00 0.15 C ATOM 284 O GLY A 20 -19.110 -9.456 2.646 1.00 0.26 O ATOM 0 H GLY A 20 -19.441 -6.974 2.678 1.00 0.16 H new ATOM 0 HA2 GLY A 20 -21.021 -8.071 4.892 1.00 0.14 H new ATOM 0 HA3 GLY A 20 -21.639 -8.513 3.313 1.00 0.14 H new ATOM 288 N PHE A 21 -19.335 -9.947 4.791 1.00 0.16 N ATOM 289 CA PHE A 21 -18.276 -10.988 4.675 1.00 0.16 C ATOM 290 C PHE A 21 -18.375 -12.034 5.783 1.00 0.17 C ATOM 291 O PHE A 21 -19.299 -12.021 6.573 1.00 0.25 O ATOM 292 CB PHE A 21 -16.909 -10.319 4.751 1.00 0.12 C ATOM 293 CG PHE A 21 -16.922 -9.275 5.854 1.00 0.09 C ATOM 294 CD1 PHE A 21 -17.391 -8.013 5.600 1.00 0.09 C ATOM 295 CD2 PHE A 21 -16.407 -9.567 7.096 1.00 0.16 C ATOM 296 CE1 PHE A 21 -17.343 -7.043 6.570 1.00 0.15 C ATOM 297 CE2 PHE A 21 -16.344 -8.595 8.080 1.00 0.11 C ATOM 298 CZ PHE A 21 -16.820 -7.330 7.814 1.00 0.09 C ATOM 0 H PHE A 21 -19.752 -9.832 5.715 1.00 0.16 H new ATOM 0 HA PHE A 21 -18.412 -11.495 3.720 1.00 0.16 H new ATOM 0 HB2 PHE A 21 -16.138 -11.063 4.948 1.00 0.12 H new ATOM 0 HB3 PHE A 21 -16.666 -9.853 3.796 1.00 0.12 H new ATOM 0 HD1 PHE A 21 -17.802 -7.780 4.629 1.00 0.09 H new ATOM 0 HD2 PHE A 21 -16.048 -10.564 7.305 1.00 0.16 H new ATOM 0 HE1 PHE A 21 -17.716 -6.052 6.359 1.00 0.15 H new ATOM 0 HE2 PHE A 21 -15.925 -8.827 9.048 1.00 0.11 H new ATOM 0 HZ PHE A 21 -16.784 -6.566 8.576 1.00 0.09 H new ATOM 308 N ARG A 22 -17.409 -12.929 5.812 1.00 0.15 N ATOM 309 CA ARG A 22 -17.417 -13.995 6.856 1.00 0.14 C ATOM 310 C ARG A 22 -16.053 -14.182 7.518 1.00 0.16 C ATOM 311 O ARG A 22 -15.051 -14.228 6.836 1.00 0.19 O ATOM 312 CB ARG A 22 -17.774 -15.330 6.184 1.00 0.18 C ATOM 313 CG ARG A 22 -19.144 -15.238 5.500 1.00 0.52 C ATOM 314 CD ARG A 22 -20.261 -15.306 6.548 1.00 1.21 C ATOM 315 NE ARG A 22 -21.554 -15.565 5.853 1.00 2.81 N ATOM 316 CZ ARG A 22 -21.958 -14.741 4.926 1.00 3.59 C ATOM 317 NH1 ARG A 22 -21.959 -13.461 5.178 1.00 4.13 N ATOM 318 NH2 ARG A 22 -22.341 -15.224 3.775 1.00 4.22 N ATOM 0 H ARG A 22 -16.624 -12.962 5.161 1.00 0.15 H new ATOM 0 HA ARG A 22 -18.137 -13.696 7.617 1.00 0.14 H new ATOM 0 HB2 ARG A 22 -17.011 -15.590 5.450 1.00 0.18 H new ATOM 0 HB3 ARG A 22 -17.785 -16.127 6.928 1.00 0.18 H new ATOM 0 HG2 ARG A 22 -19.217 -14.306 4.939 1.00 0.52 H new ATOM 0 HG3 ARG A 22 -19.257 -16.052 4.783 1.00 0.52 H new ATOM 0 HD2 ARG A 22 -20.055 -16.097 7.269 1.00 1.21 H new ATOM 0 HD3 ARG A 22 -20.313 -14.371 7.106 1.00 1.21 H new ATOM 0 HE ARG A 22 -22.117 -16.379 6.100 1.00 2.81 H new ATOM 0 HH11 ARG A 22 -21.647 -13.120 6.087 1.00 4.13 H new ATOM 0 HH12 ARG A 22 -22.271 -12.801 4.466 1.00 4.13 H new ATOM 0 HH21 ARG A 22 -22.321 -16.231 3.612 1.00 4.22 H new ATOM 0 HH22 ARG A 22 -22.660 -14.595 3.038 1.00 4.22 H new ATOM 332 N ARG A 23 -16.063 -14.261 8.838 1.00 0.16 N ATOM 333 CA ARG A 23 -14.817 -14.450 9.625 1.00 0.19 C ATOM 334 C ARG A 23 -13.628 -14.908 8.790 1.00 0.21 C ATOM 335 O ARG A 23 -13.731 -15.774 7.945 1.00 0.19 O ATOM 336 CB ARG A 23 -15.125 -15.577 10.632 1.00 0.17 C ATOM 337 CG ARG A 23 -14.724 -15.195 12.052 1.00 0.28 C ATOM 338 CD ARG A 23 -13.437 -15.931 12.423 1.00 1.64 C ATOM 339 NE ARG A 23 -12.875 -15.316 13.654 1.00 1.36 N ATOM 340 CZ ARG A 23 -11.599 -15.069 13.721 1.00 2.47 C ATOM 341 NH1 ARG A 23 -11.154 -13.937 13.249 1.00 4.97 N ATOM 342 NH2 ARG A 23 -10.812 -15.960 14.259 1.00 1.27 N ATOM 0 H ARG A 23 -16.910 -14.199 9.403 1.00 0.16 H new ATOM 0 HA ARG A 23 -14.545 -13.495 10.074 1.00 0.19 H new ATOM 0 HB2 ARG A 23 -16.190 -15.807 10.605 1.00 0.17 H new ATOM 0 HB3 ARG A 23 -14.596 -16.483 10.336 1.00 0.17 H new ATOM 0 HG2 ARG A 23 -14.575 -14.118 12.124 1.00 0.28 H new ATOM 0 HG3 ARG A 23 -15.520 -15.454 12.750 1.00 0.28 H new ATOM 0 HD2 ARG A 23 -13.641 -16.989 12.588 1.00 1.64 H new ATOM 0 HD3 ARG A 23 -12.717 -15.869 11.607 1.00 1.64 H new ATOM 0 HE ARG A 23 -13.484 -15.089 14.440 1.00 1.36 H new ATOM 0 HH11 ARG A 23 -11.803 -13.266 12.838 1.00 4.97 H new ATOM 0 HH12 ARG A 23 -10.158 -13.723 13.291 1.00 4.97 H new ATOM 0 HH21 ARG A 23 -11.200 -16.832 14.618 1.00 1.27 H new ATOM 0 HH22 ARG A 23 -9.809 -15.784 14.320 1.00 1.27 H new ATOM 356 N GLY A 24 -12.514 -14.324 9.089 1.00 0.29 N ATOM 357 CA GLY A 24 -11.265 -14.675 8.349 1.00 0.35 C ATOM 358 C GLY A 24 -11.207 -13.883 7.043 1.00 0.32 C ATOM 359 O GLY A 24 -10.148 -13.660 6.495 1.00 0.47 O ATOM 0 H GLY A 24 -12.404 -13.615 9.814 1.00 0.29 H new ATOM 0 HA2 GLY A 24 -10.392 -14.451 8.962 1.00 0.35 H new ATOM 0 HA3 GLY A 24 -11.242 -15.744 8.140 1.00 0.35 H new ATOM 363 N ASP A 25 -12.356 -13.466 6.571 1.00 0.16 N ATOM 364 CA ASP A 25 -12.375 -12.688 5.305 1.00 0.13 C ATOM 365 C ASP A 25 -11.533 -11.434 5.475 1.00 0.06 C ATOM 366 O ASP A 25 -11.793 -10.628 6.343 1.00 0.12 O ATOM 367 CB ASP A 25 -13.818 -12.274 5.004 1.00 0.12 C ATOM 368 CG ASP A 25 -14.477 -13.328 4.111 1.00 0.21 C ATOM 369 OD1 ASP A 25 -14.142 -14.486 4.299 1.00 0.20 O ATOM 370 OD2 ASP A 25 -15.276 -12.915 3.287 1.00 0.63 O ATOM 0 H ASP A 25 -13.265 -13.630 7.003 1.00 0.16 H new ATOM 0 HA ASP A 25 -11.977 -13.294 4.492 1.00 0.13 H new ATOM 0 HB2 ASP A 25 -14.378 -12.168 5.933 1.00 0.12 H new ATOM 0 HB3 ASP A 25 -13.833 -11.303 4.510 1.00 0.12 H new ATOM 375 N PHE A 26 -10.549 -11.278 4.643 1.00 0.20 N ATOM 376 CA PHE A 26 -9.696 -10.088 4.762 1.00 0.24 C ATOM 377 C PHE A 26 -10.328 -8.839 4.169 1.00 0.23 C ATOM 378 O PHE A 26 -10.458 -8.708 2.969 1.00 0.28 O ATOM 379 CB PHE A 26 -8.404 -10.392 4.021 1.00 0.31 C ATOM 380 CG PHE A 26 -7.748 -11.615 4.662 1.00 0.20 C ATOM 381 CD1 PHE A 26 -8.163 -12.892 4.330 1.00 0.54 C ATOM 382 CD2 PHE A 26 -6.758 -11.458 5.614 1.00 0.60 C ATOM 383 CE1 PHE A 26 -7.602 -13.993 4.942 1.00 0.92 C ATOM 384 CE2 PHE A 26 -6.197 -12.558 6.228 1.00 0.91 C ATOM 385 CZ PHE A 26 -6.619 -13.825 5.891 1.00 1.03 C ATOM 0 H PHE A 26 -10.305 -11.923 3.892 1.00 0.20 H new ATOM 0 HA PHE A 26 -9.534 -9.880 5.820 1.00 0.24 H new ATOM 0 HB2 PHE A 26 -8.608 -10.581 2.967 1.00 0.31 H new ATOM 0 HB3 PHE A 26 -7.732 -9.535 4.066 1.00 0.31 H new ATOM 0 HD1 PHE A 26 -8.933 -13.028 3.585 1.00 0.54 H new ATOM 0 HD2 PHE A 26 -6.421 -10.467 5.879 1.00 0.60 H new ATOM 0 HE1 PHE A 26 -7.933 -14.986 4.677 1.00 0.92 H new ATOM 0 HE2 PHE A 26 -5.427 -12.426 6.973 1.00 0.91 H new ATOM 0 HZ PHE A 26 -6.179 -14.686 6.371 1.00 1.03 H new ATOM 395 N ILE A 27 -10.715 -7.944 5.036 1.00 0.17 N ATOM 396 CA ILE A 27 -11.332 -6.695 4.558 1.00 0.14 C ATOM 397 C ILE A 27 -10.218 -5.764 4.067 1.00 0.14 C ATOM 398 O ILE A 27 -9.120 -5.813 4.588 1.00 0.13 O ATOM 399 CB ILE A 27 -12.093 -6.010 5.745 1.00 0.12 C ATOM 400 CG1 ILE A 27 -13.527 -5.801 5.373 1.00 0.13 C ATOM 401 CG2 ILE A 27 -11.476 -4.623 6.036 1.00 0.08 C ATOM 402 CD1 ILE A 27 -14.219 -7.146 5.583 1.00 0.20 C ATOM 0 H ILE A 27 -10.627 -8.031 6.048 1.00 0.17 H new ATOM 0 HA ILE A 27 -12.033 -6.903 3.750 1.00 0.14 H new ATOM 0 HB ILE A 27 -12.014 -6.653 6.621 1.00 0.12 H new ATOM 0 HG12 ILE A 27 -13.982 -5.028 5.992 1.00 0.13 H new ATOM 0 HG13 ILE A 27 -13.617 -5.474 4.337 1.00 0.13 H new ATOM 0 HG21 ILE A 27 -12.010 -4.153 6.862 1.00 0.08 H new ATOM 0 HG22 ILE A 27 -10.426 -4.741 6.303 1.00 0.08 H new ATOM 0 HG23 ILE A 27 -11.556 -3.996 5.148 1.00 0.08 H new ATOM 0 HD11 ILE A 27 -15.275 -7.056 5.326 1.00 0.20 H new ATOM 0 HD12 ILE A 27 -13.753 -7.898 4.946 1.00 0.20 H new ATOM 0 HD13 ILE A 27 -14.124 -7.445 6.627 1.00 0.20 H new ATOM 414 N HIS A 28 -10.504 -4.945 3.088 1.00 0.16 N ATOM 415 CA HIS A 28 -9.447 -4.017 2.587 1.00 0.18 C ATOM 416 C HIS A 28 -9.759 -2.619 3.064 1.00 0.18 C ATOM 417 O HIS A 28 -10.474 -1.887 2.426 1.00 0.22 O ATOM 418 CB HIS A 28 -9.432 -3.999 1.069 1.00 0.24 C ATOM 419 CG HIS A 28 -8.333 -3.037 0.610 1.00 0.48 C ATOM 420 ND1 HIS A 28 -8.425 -2.239 -0.371 1.00 0.55 N ATOM 421 CD2 HIS A 28 -7.073 -2.803 1.144 1.00 0.67 C ATOM 422 CE1 HIS A 28 -7.358 -1.543 -0.490 1.00 0.76 C ATOM 423 NE2 HIS A 28 -6.457 -1.845 0.432 1.00 0.84 N ATOM 0 H HIS A 28 -11.408 -4.878 2.620 1.00 0.16 H new ATOM 0 HA HIS A 28 -8.480 -4.355 2.959 1.00 0.18 H new ATOM 0 HB2 HIS A 28 -9.247 -5.000 0.679 1.00 0.24 H new ATOM 0 HB3 HIS A 28 -10.401 -3.681 0.684 1.00 0.24 H new ATOM 0 HD2 HIS A 28 -6.653 -3.312 1.999 1.00 0.67 H new ATOM 0 HE1 HIS A 28 -7.209 -0.795 -1.255 1.00 0.76 H new ATOM 0 HE2 HIS A 28 -5.527 -1.449 0.568 1.00 0.84 H new ATOM 431 N VAL A 29 -9.183 -2.273 4.160 1.00 0.18 N ATOM 432 CA VAL A 29 -9.432 -0.921 4.715 1.00 0.19 C ATOM 433 C VAL A 29 -9.066 0.183 3.738 1.00 0.25 C ATOM 434 O VAL A 29 -8.001 0.760 3.799 1.00 0.34 O ATOM 435 CB VAL A 29 -8.604 -0.761 5.986 1.00 0.17 C ATOM 436 CG1 VAL A 29 -9.113 0.459 6.757 1.00 0.17 C ATOM 437 CG2 VAL A 29 -8.778 -2.016 6.849 1.00 0.11 C ATOM 0 H VAL A 29 -8.550 -2.861 4.702 1.00 0.18 H new ATOM 0 HA VAL A 29 -10.498 -0.831 4.922 1.00 0.19 H new ATOM 0 HB VAL A 29 -7.551 -0.627 5.737 1.00 0.17 H new ATOM 0 HG11 VAL A 29 -8.528 0.583 7.668 1.00 0.17 H new ATOM 0 HG12 VAL A 29 -9.012 1.350 6.137 1.00 0.17 H new ATOM 0 HG13 VAL A 29 -10.162 0.314 7.016 1.00 0.17 H new ATOM 0 HG21 VAL A 29 -8.191 -1.914 7.762 1.00 0.11 H new ATOM 0 HG22 VAL A 29 -9.830 -2.138 7.106 1.00 0.11 H new ATOM 0 HG23 VAL A 29 -8.437 -2.890 6.294 1.00 0.11 H new ATOM 447 N MET A 30 -9.991 0.487 2.890 1.00 0.22 N ATOM 448 CA MET A 30 -9.747 1.550 1.887 1.00 0.27 C ATOM 449 C MET A 30 -9.430 2.865 2.576 1.00 0.06 C ATOM 450 O MET A 30 -8.623 3.636 2.097 1.00 0.06 O ATOM 451 CB MET A 30 -11.021 1.754 1.059 1.00 0.53 C ATOM 452 CG MET A 30 -10.977 0.899 -0.206 1.00 1.43 C ATOM 453 SD MET A 30 -10.356 1.689 -1.712 1.00 1.04 S ATOM 454 CE MET A 30 -10.959 0.449 -2.882 1.00 0.34 C ATOM 0 H MET A 30 -10.910 0.046 2.844 1.00 0.22 H new ATOM 0 HA MET A 30 -8.909 1.250 1.258 1.00 0.27 H new ATOM 0 HB2 MET A 30 -11.895 1.490 1.654 1.00 0.53 H new ATOM 0 HB3 MET A 30 -11.124 2.806 0.791 1.00 0.53 H new ATOM 0 HG2 MET A 30 -10.358 0.025 -0.002 1.00 1.43 H new ATOM 0 HG3 MET A 30 -11.986 0.537 -0.405 1.00 1.43 H new ATOM 0 HE1 MET A 30 -10.404 0.530 -3.817 1.00 0.34 H new ATOM 0 HE2 MET A 30 -10.818 -0.547 -2.462 1.00 0.34 H new ATOM 0 HE3 MET A 30 -12.019 0.615 -3.074 1.00 0.34 H new ATOM 464 N ASP A 31 -10.069 3.108 3.691 1.00 0.16 N ATOM 465 CA ASP A 31 -9.788 4.383 4.396 1.00 0.34 C ATOM 466 C ASP A 31 -10.424 4.416 5.773 1.00 0.49 C ATOM 467 O ASP A 31 -11.602 4.682 5.907 1.00 0.59 O ATOM 468 CB ASP A 31 -10.384 5.531 3.575 1.00 0.44 C ATOM 469 CG ASP A 31 -10.019 6.863 4.234 1.00 0.56 C ATOM 470 OD1 ASP A 31 -9.456 6.798 5.316 1.00 1.54 O ATOM 471 OD2 ASP A 31 -10.326 7.872 3.622 1.00 1.30 O ATOM 0 H ASP A 31 -10.755 2.494 4.131 1.00 0.16 H new ATOM 0 HA ASP A 31 -8.708 4.479 4.508 1.00 0.34 H new ATOM 0 HB2 ASP A 31 -10.003 5.500 2.554 1.00 0.44 H new ATOM 0 HB3 ASP A 31 -11.467 5.426 3.514 1.00 0.44 H new ATOM 476 N ASN A 32 -9.644 4.151 6.779 1.00 0.53 N ATOM 477 CA ASN A 32 -10.226 4.177 8.136 1.00 0.64 C ATOM 478 C ASN A 32 -10.926 5.514 8.344 1.00 0.67 C ATOM 479 O ASN A 32 -10.292 6.498 8.668 1.00 0.73 O ATOM 480 CB ASN A 32 -9.093 4.035 9.161 1.00 0.70 C ATOM 481 CG ASN A 32 -7.789 4.546 8.542 1.00 0.88 C ATOM 482 OD1 ASN A 32 -6.867 3.793 8.299 1.00 2.57 O ATOM 483 ND2 ASN A 32 -7.675 5.818 8.271 1.00 1.57 N ATOM 0 H ASN A 32 -8.652 3.923 6.720 1.00 0.53 H new ATOM 0 HA ASN A 32 -10.940 3.363 8.257 1.00 0.64 H new ATOM 0 HB2 ASN A 32 -9.328 4.601 10.062 1.00 0.70 H new ATOM 0 HB3 ASN A 32 -8.984 2.992 9.459 1.00 0.70 H new ATOM 0 HD21 ASN A 32 -6.814 6.176 7.857 1.00 1.57 H new ATOM 0 HD22 ASN A 32 -8.447 6.454 8.473 1.00 1.57 H new ATOM 490 N SER A 33 -12.222 5.530 8.156 1.00 0.66 N ATOM 491 CA SER A 33 -12.967 6.801 8.338 1.00 0.68 C ATOM 492 C SER A 33 -13.581 6.902 9.722 1.00 0.57 C ATOM 493 O SER A 33 -13.141 7.678 10.548 1.00 0.49 O ATOM 494 CB SER A 33 -14.096 6.853 7.299 1.00 0.76 C ATOM 495 OG SER A 33 -13.424 6.827 6.051 1.00 1.38 O ATOM 0 H SER A 33 -12.787 4.724 7.887 1.00 0.66 H new ATOM 0 HA SER A 33 -12.268 7.628 8.215 1.00 0.68 H new ATOM 0 HB2 SER A 33 -14.773 6.005 7.404 1.00 0.76 H new ATOM 0 HB3 SER A 33 -14.697 7.756 7.409 1.00 0.76 H new ATOM 0 HG SER A 33 -12.920 5.990 5.968 1.00 1.38 H new ATOM 501 N ASP A 34 -14.590 6.116 9.948 1.00 0.58 N ATOM 502 CA ASP A 34 -15.252 6.151 11.272 1.00 0.50 C ATOM 503 C ASP A 34 -14.497 5.310 12.304 1.00 0.42 C ATOM 504 O ASP A 34 -13.684 4.478 11.964 1.00 0.45 O ATOM 505 CB ASP A 34 -16.655 5.552 11.123 1.00 0.53 C ATOM 506 CG ASP A 34 -17.666 6.681 10.921 1.00 0.58 C ATOM 507 OD1 ASP A 34 -17.275 7.650 10.291 1.00 0.69 O ATOM 508 OD2 ASP A 34 -18.773 6.509 11.403 1.00 0.69 O ATOM 0 H ASP A 34 -14.982 5.455 9.277 1.00 0.58 H new ATOM 0 HA ASP A 34 -15.279 7.186 11.612 1.00 0.50 H new ATOM 0 HB2 ASP A 34 -16.683 4.867 10.275 1.00 0.53 H new ATOM 0 HB3 ASP A 34 -16.912 4.972 12.010 1.00 0.53 H new ATOM 513 N PRO A 35 -14.760 5.569 13.561 1.00 0.36 N ATOM 514 CA PRO A 35 -14.111 4.829 14.657 1.00 0.32 C ATOM 515 C PRO A 35 -14.550 3.365 14.662 1.00 0.27 C ATOM 516 O PRO A 35 -13.779 2.475 14.357 1.00 0.33 O ATOM 517 CB PRO A 35 -14.654 5.499 15.931 1.00 0.30 C ATOM 518 CG PRO A 35 -15.845 6.385 15.491 1.00 0.32 C ATOM 519 CD PRO A 35 -15.656 6.657 14.011 1.00 0.36 C ATOM 0 HA PRO A 35 -13.025 4.849 14.569 1.00 0.32 H new ATOM 0 HB2 PRO A 35 -14.975 4.751 16.656 1.00 0.30 H new ATOM 0 HB3 PRO A 35 -13.882 6.099 16.413 1.00 0.30 H new ATOM 0 HG2 PRO A 35 -16.793 5.879 15.674 1.00 0.32 H new ATOM 0 HG3 PRO A 35 -15.866 7.316 16.057 1.00 0.32 H new ATOM 0 HD2 PRO A 35 -16.606 6.639 13.477 1.00 0.36 H new ATOM 0 HD3 PRO A 35 -15.212 7.637 13.838 1.00 0.36 H new ATOM 527 N ASN A 36 -15.794 3.150 15.006 1.00 0.21 N ATOM 528 CA ASN A 36 -16.323 1.761 15.043 1.00 0.16 C ATOM 529 C ASN A 36 -16.692 1.280 13.642 1.00 0.17 C ATOM 530 O ASN A 36 -17.053 0.135 13.456 1.00 0.30 O ATOM 531 CB ASN A 36 -17.586 1.745 15.919 1.00 0.16 C ATOM 532 CG ASN A 36 -18.337 0.431 15.698 1.00 0.44 C ATOM 533 OD1 ASN A 36 -19.517 0.419 15.413 1.00 0.90 O ATOM 534 ND2 ASN A 36 -17.689 -0.699 15.816 1.00 0.43 N ATOM 0 H ASN A 36 -16.462 3.877 15.262 1.00 0.21 H new ATOM 0 HA ASN A 36 -15.556 1.101 15.447 1.00 0.16 H new ATOM 0 HB2 ASN A 36 -17.315 1.850 16.970 1.00 0.16 H new ATOM 0 HB3 ASN A 36 -18.227 2.590 15.669 1.00 0.16 H new ATOM 0 HD21 ASN A 36 -18.175 -1.583 15.669 1.00 0.43 H new ATOM 0 HD22 ASN A 36 -16.697 -0.696 16.055 1.00 0.43 H new ATOM 541 N TRP A 37 -16.588 2.167 12.683 1.00 0.08 N ATOM 542 CA TRP A 37 -16.923 1.799 11.298 1.00 0.12 C ATOM 543 C TRP A 37 -15.818 2.262 10.366 1.00 0.18 C ATOM 544 O TRP A 37 -15.139 3.223 10.633 1.00 0.38 O ATOM 545 CB TRP A 37 -18.246 2.464 10.910 1.00 0.20 C ATOM 546 CG TRP A 37 -19.374 1.612 11.486 1.00 0.18 C ATOM 547 CD1 TRP A 37 -19.705 1.598 12.781 1.00 0.23 C ATOM 548 CD2 TRP A 37 -20.153 0.777 10.805 1.00 0.15 C ATOM 549 NE1 TRP A 37 -20.715 0.731 12.839 1.00 0.25 N ATOM 550 CE2 TRP A 37 -21.059 0.170 11.656 1.00 0.20 C ATOM 551 CE3 TRP A 37 -20.136 0.440 9.472 1.00 0.10 C ATOM 552 CZ2 TRP A 37 -21.948 -0.764 11.173 1.00 0.20 C ATOM 553 CZ3 TRP A 37 -21.026 -0.501 8.988 1.00 0.08 C ATOM 554 CH2 TRP A 37 -21.933 -1.098 9.840 1.00 0.14 C ATOM 0 H TRP A 37 -16.283 3.131 12.814 1.00 0.08 H new ATOM 0 HA TRP A 37 -17.023 0.717 11.217 1.00 0.12 H new ATOM 0 HB2 TRP A 37 -18.294 3.480 11.302 1.00 0.20 H new ATOM 0 HB3 TRP A 37 -18.335 2.536 9.826 1.00 0.20 H new ATOM 0 HD1 TRP A 37 -19.259 2.158 13.590 1.00 0.23 H new ATOM 0 HE1 TRP A 37 -21.194 0.506 13.711 1.00 0.25 H new ATOM 0 HE3 TRP A 37 -19.429 0.909 8.804 1.00 0.10 H new ATOM 0 HZ2 TRP A 37 -22.656 -1.233 11.840 1.00 0.20 H new ATOM 0 HZ3 TRP A 37 -21.011 -0.769 7.942 1.00 0.08 H new ATOM 0 HH2 TRP A 37 -22.631 -1.828 9.459 1.00 0.14 H new ATOM 565 N TRP A 38 -15.657 1.551 9.305 1.00 0.08 N ATOM 566 CA TRP A 38 -14.599 1.910 8.317 1.00 0.14 C ATOM 567 C TRP A 38 -15.031 1.593 6.885 1.00 0.17 C ATOM 568 O TRP A 38 -15.953 0.832 6.672 1.00 0.44 O ATOM 569 CB TRP A 38 -13.370 1.061 8.635 1.00 0.14 C ATOM 570 CG TRP A 38 -12.461 1.705 9.706 1.00 0.14 C ATOM 571 CD1 TRP A 38 -12.498 2.980 10.186 1.00 0.18 C ATOM 572 CD2 TRP A 38 -11.445 1.067 10.252 1.00 0.22 C ATOM 573 NE1 TRP A 38 -11.454 3.019 11.023 1.00 0.31 N ATOM 574 CE2 TRP A 38 -10.737 1.871 11.114 1.00 0.36 C ATOM 575 CE3 TRP A 38 -11.068 -0.228 10.018 1.00 0.22 C ATOM 576 CZ2 TRP A 38 -9.618 1.363 11.748 1.00 0.50 C ATOM 577 CZ3 TRP A 38 -9.954 -0.741 10.647 1.00 0.35 C ATOM 578 CH2 TRP A 38 -9.227 0.054 11.513 1.00 0.49 C ATOM 0 H TRP A 38 -16.211 0.728 9.067 1.00 0.08 H new ATOM 0 HA TRP A 38 -14.400 2.979 8.387 1.00 0.14 H new ATOM 0 HB2 TRP A 38 -13.692 0.079 8.981 1.00 0.14 H new ATOM 0 HB3 TRP A 38 -12.795 0.905 7.722 1.00 0.14 H new ATOM 0 HD1 TRP A 38 -13.199 3.767 9.949 1.00 0.18 H new ATOM 0 HE1 TRP A 38 -11.214 3.855 11.556 1.00 0.31 H new ATOM 0 HE3 TRP A 38 -11.642 -0.846 9.343 1.00 0.22 H new ATOM 0 HZ2 TRP A 38 -9.050 1.984 12.425 1.00 0.50 H new ATOM 0 HZ3 TRP A 38 -9.650 -1.761 10.464 1.00 0.35 H new ATOM 0 HH2 TRP A 38 -8.353 -0.345 12.007 1.00 0.49 H new ATOM 589 N LYS A 39 -14.346 2.182 5.930 1.00 0.15 N ATOM 590 CA LYS A 39 -14.694 1.932 4.505 1.00 0.15 C ATOM 591 C LYS A 39 -13.686 0.929 3.975 1.00 0.11 C ATOM 592 O LYS A 39 -12.497 1.122 4.129 1.00 0.08 O ATOM 593 CB LYS A 39 -14.596 3.260 3.734 1.00 0.16 C ATOM 594 CG LYS A 39 -14.555 2.994 2.221 1.00 0.17 C ATOM 595 CD LYS A 39 -15.377 4.054 1.481 1.00 0.17 C ATOM 596 CE LYS A 39 -16.839 3.612 1.443 1.00 0.18 C ATOM 597 NZ LYS A 39 -17.714 4.729 0.989 1.00 0.30 N ATOM 0 H LYS A 39 -13.566 2.821 6.082 1.00 0.15 H new ATOM 0 HA LYS A 39 -15.706 1.543 4.392 1.00 0.15 H new ATOM 0 HB2 LYS A 39 -15.449 3.893 3.976 1.00 0.16 H new ATOM 0 HB3 LYS A 39 -13.701 3.801 4.040 1.00 0.16 H new ATOM 0 HG2 LYS A 39 -13.524 3.010 1.868 1.00 0.17 H new ATOM 0 HG3 LYS A 39 -14.950 2.001 2.007 1.00 0.17 H new ATOM 0 HD2 LYS A 39 -15.288 5.018 1.983 1.00 0.17 H new ATOM 0 HD3 LYS A 39 -14.997 4.186 0.468 1.00 0.17 H new ATOM 0 HE2 LYS A 39 -16.950 2.761 0.771 1.00 0.18 H new ATOM 0 HE3 LYS A 39 -17.150 3.279 2.433 1.00 0.18 H new ATOM 0 HZ1 LYS A 39 -18.703 4.409 0.970 1.00 0.30 H new ATOM 0 HZ2 LYS A 39 -17.622 5.531 1.645 1.00 0.30 H new ATOM 0 HZ3 LYS A 39 -17.428 5.028 0.035 1.00 0.30 H new ATOM 611 N GLY A 40 -14.148 -0.121 3.355 1.00 0.17 N ATOM 612 CA GLY A 40 -13.186 -1.093 2.854 1.00 0.18 C ATOM 613 C GLY A 40 -13.780 -1.880 1.725 1.00 0.19 C ATOM 614 O GLY A 40 -14.713 -1.452 1.072 1.00 0.21 O ATOM 0 H GLY A 40 -15.132 -0.331 3.184 1.00 0.17 H new ATOM 0 HA2 GLY A 40 -12.285 -0.581 2.515 1.00 0.18 H new ATOM 0 HA3 GLY A 40 -12.887 -1.766 3.658 1.00 0.18 H new ATOM 618 N ALA A 41 -13.236 -3.023 1.531 1.00 0.22 N ATOM 619 CA ALA A 41 -13.746 -3.862 0.449 1.00 0.26 C ATOM 620 C ALA A 41 -13.348 -5.308 0.636 1.00 0.29 C ATOM 621 O ALA A 41 -12.449 -5.613 1.394 1.00 0.44 O ATOM 622 CB ALA A 41 -13.131 -3.307 -0.822 1.00 0.29 C ATOM 0 H ALA A 41 -12.464 -3.412 2.071 1.00 0.22 H new ATOM 0 HA ALA A 41 -14.835 -3.844 0.421 1.00 0.26 H new ATOM 0 HB1 ALA A 41 -13.472 -3.891 -1.677 1.00 0.29 H new ATOM 0 HB2 ALA A 41 -13.434 -2.268 -0.949 1.00 0.29 H new ATOM 0 HB3 ALA A 41 -12.044 -3.363 -0.755 1.00 0.29 H new ATOM 628 N CYS A 42 -14.020 -6.181 -0.055 1.00 0.22 N ATOM 629 CA CYS A 42 -13.653 -7.615 0.114 1.00 0.20 C ATOM 630 C CYS A 42 -14.128 -8.514 -1.029 1.00 0.10 C ATOM 631 O CYS A 42 -13.659 -8.395 -2.143 1.00 0.56 O ATOM 632 CB CYS A 42 -14.292 -8.099 1.420 1.00 0.18 C ATOM 633 SG CYS A 42 -14.053 -9.834 1.878 1.00 0.32 S ATOM 0 H CYS A 42 -14.779 -5.979 -0.706 1.00 0.22 H new ATOM 0 HA CYS A 42 -12.565 -7.681 0.123 1.00 0.20 H new ATOM 0 HB2 CYS A 42 -13.907 -7.481 2.231 1.00 0.18 H new ATOM 0 HB3 CYS A 42 -15.364 -7.912 1.359 1.00 0.18 H new ATOM 0 HG CYS A 42 -15.201 -10.366 2.175 1.00 0.32 H new ATOM 639 N HIS A 43 -15.032 -9.412 -0.697 1.00 0.54 N ATOM 640 CA HIS A 43 -15.595 -10.370 -1.701 1.00 0.71 C ATOM 641 C HIS A 43 -15.431 -9.892 -3.139 1.00 1.07 C ATOM 642 O HIS A 43 -15.048 -10.650 -4.008 1.00 2.89 O ATOM 643 CB HIS A 43 -17.089 -10.539 -1.405 1.00 0.44 C ATOM 644 CG HIS A 43 -17.617 -9.268 -0.744 1.00 0.46 C ATOM 645 ND1 HIS A 43 -18.215 -8.324 -1.344 1.00 0.60 N ATOM 646 CD2 HIS A 43 -17.591 -8.886 0.584 1.00 0.41 C ATOM 647 CE1 HIS A 43 -18.558 -7.410 -0.518 1.00 0.64 C ATOM 648 NE2 HIS A 43 -18.194 -7.697 0.722 1.00 0.50 N ATOM 0 H HIS A 43 -15.408 -9.520 0.245 1.00 0.54 H new ATOM 0 HA HIS A 43 -15.048 -11.309 -1.612 1.00 0.71 H new ATOM 0 HB2 HIS A 43 -17.635 -10.737 -2.328 1.00 0.44 H new ATOM 0 HB3 HIS A 43 -17.248 -11.396 -0.751 1.00 0.44 H new ATOM 0 HD1 HIS A 43 -18.397 -8.298 -2.347 1.00 0.60 H new ATOM 0 HD2 HIS A 43 -17.152 -9.458 1.388 1.00 0.41 H new ATOM 0 HE1 HIS A 43 -19.083 -6.509 -0.799 1.00 0.64 H new ATOM 656 N GLY A 44 -15.725 -8.648 -3.370 1.00 1.01 N ATOM 657 CA GLY A 44 -15.587 -8.110 -4.752 1.00 0.84 C ATOM 658 C GLY A 44 -16.277 -6.755 -4.852 1.00 0.54 C ATOM 659 O GLY A 44 -16.581 -6.279 -5.928 1.00 0.43 O ATOM 0 H GLY A 44 -16.053 -7.982 -2.670 1.00 1.01 H new ATOM 0 HA2 GLY A 44 -14.532 -8.011 -5.009 1.00 0.84 H new ATOM 0 HA3 GLY A 44 -16.026 -8.805 -5.468 1.00 0.84 H new ATOM 663 N GLN A 45 -16.510 -6.169 -3.714 1.00 0.49 N ATOM 664 CA GLN A 45 -17.179 -4.848 -3.694 1.00 0.39 C ATOM 665 C GLN A 45 -16.722 -4.051 -2.484 1.00 0.35 C ATOM 666 O GLN A 45 -16.194 -4.607 -1.541 1.00 0.31 O ATOM 667 CB GLN A 45 -18.692 -5.079 -3.558 1.00 0.64 C ATOM 668 CG GLN A 45 -19.394 -4.867 -4.909 1.00 0.41 C ATOM 669 CD GLN A 45 -20.900 -4.705 -4.677 1.00 0.97 C ATOM 670 OE1 GLN A 45 -21.328 -4.055 -3.744 1.00 2.54 O ATOM 671 NE2 GLN A 45 -21.736 -5.272 -5.505 1.00 0.36 N ATOM 0 H GLN A 45 -16.266 -6.549 -2.800 1.00 0.49 H new ATOM 0 HA GLN A 45 -16.936 -4.305 -4.607 1.00 0.39 H new ATOM 0 HB2 GLN A 45 -18.880 -6.091 -3.199 1.00 0.64 H new ATOM 0 HB3 GLN A 45 -19.105 -4.395 -2.816 1.00 0.64 H new ATOM 0 HG2 GLN A 45 -18.994 -3.983 -5.405 1.00 0.41 H new ATOM 0 HG3 GLN A 45 -19.205 -5.715 -5.567 1.00 0.41 H new ATOM 0 HE21 GLN A 45 -21.384 -5.819 -6.290 1.00 0.36 H new ATOM 0 HE22 GLN A 45 -22.741 -5.168 -5.366 1.00 0.36 H new ATOM 680 N THR A 46 -16.921 -2.765 -2.536 1.00 0.37 N ATOM 681 CA THR A 46 -16.510 -1.924 -1.402 1.00 0.32 C ATOM 682 C THR A 46 -17.717 -1.594 -0.542 1.00 0.33 C ATOM 683 O THR A 46 -18.809 -2.066 -0.787 1.00 0.38 O ATOM 684 CB THR A 46 -15.988 -0.606 -1.939 1.00 0.31 C ATOM 685 OG1 THR A 46 -16.893 -0.223 -2.958 1.00 0.38 O ATOM 686 CG2 THR A 46 -14.654 -0.775 -2.651 1.00 0.32 C ATOM 0 H THR A 46 -17.350 -2.269 -3.317 1.00 0.37 H new ATOM 0 HA THR A 46 -15.755 -2.456 -0.824 1.00 0.32 H new ATOM 0 HB THR A 46 -15.882 0.097 -1.113 1.00 0.31 H new ATOM 0 HG1 THR A 46 -16.607 0.630 -3.346 1.00 0.38 H new ATOM 0 HG21 THR A 46 -14.314 0.192 -3.021 1.00 0.32 H new ATOM 0 HG22 THR A 46 -13.918 -1.176 -1.954 1.00 0.32 H new ATOM 0 HG23 THR A 46 -14.773 -1.462 -3.488 1.00 0.32 H new ATOM 694 N GLY A 47 -17.496 -0.786 0.449 1.00 0.28 N ATOM 695 CA GLY A 47 -18.627 -0.406 1.341 1.00 0.29 C ATOM 696 C GLY A 47 -18.140 -0.124 2.763 1.00 0.26 C ATOM 697 O GLY A 47 -16.954 -0.024 3.013 1.00 0.21 O ATOM 0 H GLY A 47 -16.593 -0.374 0.682 1.00 0.28 H new ATOM 0 HA2 GLY A 47 -19.126 0.477 0.943 1.00 0.29 H new ATOM 0 HA3 GLY A 47 -19.365 -1.208 1.359 1.00 0.29 H new ATOM 701 N MET A 48 -19.083 -0.001 3.660 1.00 0.29 N ATOM 702 CA MET A 48 -18.732 0.275 5.074 1.00 0.27 C ATOM 703 C MET A 48 -18.977 -0.951 5.946 1.00 0.29 C ATOM 704 O MET A 48 -19.984 -1.622 5.816 1.00 0.47 O ATOM 705 CB MET A 48 -19.634 1.413 5.566 1.00 0.34 C ATOM 706 CG MET A 48 -19.387 2.667 4.718 1.00 0.37 C ATOM 707 SD MET A 48 -19.579 4.274 5.530 1.00 0.72 S ATOM 708 CE MET A 48 -18.033 4.246 6.473 1.00 0.69 C ATOM 0 H MET A 48 -20.082 -0.081 3.469 1.00 0.29 H new ATOM 0 HA MET A 48 -17.677 0.541 5.139 1.00 0.27 H new ATOM 0 HB2 MET A 48 -20.681 1.116 5.499 1.00 0.34 H new ATOM 0 HB3 MET A 48 -19.430 1.625 6.615 1.00 0.34 H new ATOM 0 HG2 MET A 48 -18.374 2.610 4.320 1.00 0.37 H new ATOM 0 HG3 MET A 48 -20.067 2.637 3.866 1.00 0.37 H new ATOM 0 HE1 MET A 48 -17.903 5.198 6.988 1.00 0.69 H new ATOM 0 HE2 MET A 48 -18.068 3.439 7.205 1.00 0.69 H new ATOM 0 HE3 MET A 48 -17.196 4.084 5.794 1.00 0.69 H new ATOM 718 N PHE A 49 -18.042 -1.218 6.815 1.00 0.14 N ATOM 719 CA PHE A 49 -18.185 -2.391 7.712 1.00 0.15 C ATOM 720 C PHE A 49 -17.715 -2.034 9.127 1.00 0.10 C ATOM 721 O PHE A 49 -16.801 -1.249 9.281 1.00 0.08 O ATOM 722 CB PHE A 49 -17.283 -3.521 7.196 1.00 0.15 C ATOM 723 CG PHE A 49 -15.823 -3.068 7.232 1.00 0.10 C ATOM 724 CD1 PHE A 49 -15.384 -2.069 6.390 1.00 0.07 C ATOM 725 CD2 PHE A 49 -14.930 -3.598 8.154 1.00 0.10 C ATOM 726 CE1 PHE A 49 -14.097 -1.606 6.475 1.00 0.05 C ATOM 727 CE2 PHE A 49 -13.660 -3.117 8.233 1.00 0.08 C ATOM 728 CZ PHE A 49 -13.242 -2.136 7.399 1.00 0.05 C ATOM 0 H PHE A 49 -17.188 -0.674 6.940 1.00 0.14 H new ATOM 0 HA PHE A 49 -19.232 -2.695 7.731 1.00 0.15 H new ATOM 0 HB2 PHE A 49 -17.413 -4.413 7.809 1.00 0.15 H new ATOM 0 HB3 PHE A 49 -17.566 -3.790 6.178 1.00 0.15 H new ATOM 0 HD1 PHE A 49 -16.058 -1.649 5.659 1.00 0.07 H new ATOM 0 HD2 PHE A 49 -15.245 -4.395 8.811 1.00 0.10 H new ATOM 0 HE1 PHE A 49 -13.759 -0.823 5.812 1.00 0.05 H new ATOM 0 HE2 PHE A 49 -12.979 -3.521 8.968 1.00 0.08 H new ATOM 0 HZ PHE A 49 -12.228 -1.771 7.465 1.00 0.05 H new ATOM 738 N PRO A 50 -18.331 -2.603 10.147 1.00 0.08 N ATOM 739 CA PRO A 50 -17.921 -2.300 11.520 1.00 0.05 C ATOM 740 C PRO A 50 -16.459 -2.669 11.732 1.00 0.11 C ATOM 741 O PRO A 50 -16.066 -3.801 11.537 1.00 0.19 O ATOM 742 CB PRO A 50 -18.806 -3.178 12.405 1.00 0.07 C ATOM 743 CG PRO A 50 -19.800 -3.928 11.484 1.00 0.08 C ATOM 744 CD PRO A 50 -19.456 -3.562 10.037 1.00 0.11 C ATOM 0 HA PRO A 50 -18.026 -1.239 11.747 1.00 0.05 H new ATOM 0 HB2 PRO A 50 -18.199 -3.886 12.969 1.00 0.07 H new ATOM 0 HB3 PRO A 50 -19.344 -2.569 13.132 1.00 0.07 H new ATOM 0 HG2 PRO A 50 -19.724 -5.005 11.635 1.00 0.08 H new ATOM 0 HG3 PRO A 50 -20.826 -3.645 11.717 1.00 0.08 H new ATOM 0 HD2 PRO A 50 -19.170 -4.443 9.463 1.00 0.11 H new ATOM 0 HD3 PRO A 50 -20.310 -3.114 9.529 1.00 0.11 H new ATOM 752 N ARG A 51 -15.685 -1.707 12.133 1.00 0.21 N ATOM 753 CA ARG A 51 -14.243 -1.980 12.366 1.00 0.38 C ATOM 754 C ARG A 51 -14.054 -3.005 13.481 1.00 0.36 C ATOM 755 O ARG A 51 -12.966 -3.505 13.688 1.00 0.36 O ATOM 756 CB ARG A 51 -13.571 -0.675 12.803 1.00 0.58 C ATOM 757 CG ARG A 51 -12.071 -0.926 13.002 1.00 0.92 C ATOM 758 CD ARG A 51 -11.737 -1.168 14.484 1.00 0.88 C ATOM 759 NE ARG A 51 -10.621 -2.160 14.574 1.00 2.99 N ATOM 760 CZ ARG A 51 -9.604 -1.927 15.364 1.00 2.56 C ATOM 761 NH1 ARG A 51 -9.677 -2.289 16.617 1.00 2.52 N ATOM 762 NH2 ARG A 51 -8.546 -1.342 14.872 1.00 2.21 N ATOM 0 H ARG A 51 -15.984 -0.748 12.309 1.00 0.21 H new ATOM 0 HA ARG A 51 -13.807 -2.370 11.446 1.00 0.38 H new ATOM 0 HB2 ARG A 51 -13.726 0.098 12.051 1.00 0.58 H new ATOM 0 HB3 ARG A 51 -14.018 -0.313 13.729 1.00 0.58 H new ATOM 0 HG2 ARG A 51 -11.763 -1.789 12.412 1.00 0.92 H new ATOM 0 HG3 ARG A 51 -11.505 -0.070 12.634 1.00 0.92 H new ATOM 0 HD2 ARG A 51 -11.449 -0.232 14.963 1.00 0.88 H new ATOM 0 HD3 ARG A 51 -12.615 -1.540 15.012 1.00 0.88 H new ATOM 0 HE ARG A 51 -10.653 -3.016 14.021 1.00 2.99 H new ATOM 0 HH11 ARG A 51 -10.519 -2.747 16.967 1.00 2.52 H new ATOM 0 HH12 ARG A 51 -8.892 -2.114 17.245 1.00 2.52 H new ATOM 0 HH21 ARG A 51 -8.522 -1.075 13.888 1.00 2.21 H new ATOM 0 HH22 ARG A 51 -7.743 -1.152 15.472 1.00 2.21 H new ATOM 776 N ASN A 52 -15.113 -3.290 14.187 1.00 0.45 N ATOM 777 CA ASN A 52 -14.999 -4.276 15.292 1.00 0.50 C ATOM 778 C ASN A 52 -15.225 -5.690 14.804 1.00 0.46 C ATOM 779 O ASN A 52 -15.013 -6.643 15.528 1.00 0.48 O ATOM 780 CB ASN A 52 -16.047 -3.938 16.355 1.00 0.70 C ATOM 781 CG ASN A 52 -15.449 -2.942 17.351 1.00 1.14 C ATOM 782 OD1 ASN A 52 -15.205 -1.795 17.028 1.00 1.85 O ATOM 783 ND2 ASN A 52 -15.197 -3.338 18.567 1.00 1.71 N ATOM 0 H ASN A 52 -16.040 -2.888 14.048 1.00 0.45 H new ATOM 0 HA ASN A 52 -13.991 -4.221 15.704 1.00 0.50 H new ATOM 0 HB2 ASN A 52 -16.935 -3.513 15.886 1.00 0.70 H new ATOM 0 HB3 ASN A 52 -16.363 -4.844 16.873 1.00 0.70 H new ATOM 0 HD21 ASN A 52 -14.797 -2.687 19.243 1.00 1.71 H new ATOM 0 HD22 ASN A 52 -15.400 -4.299 18.843 1.00 1.71 H new ATOM 790 N TYR A 53 -15.651 -5.795 13.592 1.00 0.44 N ATOM 791 CA TYR A 53 -15.899 -7.139 13.029 1.00 0.42 C ATOM 792 C TYR A 53 -14.666 -7.607 12.279 1.00 0.34 C ATOM 793 O TYR A 53 -14.718 -8.534 11.499 1.00 0.40 O ATOM 794 CB TYR A 53 -17.095 -7.066 12.085 1.00 0.43 C ATOM 795 CG TYR A 53 -18.349 -7.422 12.873 1.00 0.33 C ATOM 796 CD1 TYR A 53 -18.750 -6.647 13.942 1.00 0.28 C ATOM 797 CD2 TYR A 53 -19.094 -8.527 12.534 1.00 0.32 C ATOM 798 CE1 TYR A 53 -19.884 -6.971 14.651 1.00 0.21 C ATOM 799 CE2 TYR A 53 -20.224 -8.849 13.242 1.00 0.26 C ATOM 800 CZ TYR A 53 -20.631 -8.076 14.309 1.00 0.20 C ATOM 801 OH TYR A 53 -21.768 -8.401 15.019 1.00 0.22 O ATOM 0 H TYR A 53 -15.839 -5.013 12.965 1.00 0.44 H new ATOM 0 HA TYR A 53 -16.114 -7.848 13.829 1.00 0.42 H new ATOM 0 HB2 TYR A 53 -17.184 -6.066 11.662 1.00 0.43 H new ATOM 0 HB3 TYR A 53 -16.963 -7.755 11.251 1.00 0.43 H new ATOM 0 HD1 TYR A 53 -18.170 -5.781 14.224 1.00 0.28 H new ATOM 0 HD2 TYR A 53 -18.787 -9.146 11.704 1.00 0.32 H new ATOM 0 HE1 TYR A 53 -20.191 -6.354 15.482 1.00 0.21 H new ATOM 0 HE2 TYR A 53 -20.801 -9.717 12.961 1.00 0.26 H new ATOM 0 HH TYR A 53 -22.171 -9.210 14.639 1.00 0.22 H new ATOM 811 N VAL A 54 -13.580 -6.916 12.515 1.00 0.27 N ATOM 812 CA VAL A 54 -12.302 -7.275 11.850 1.00 0.18 C ATOM 813 C VAL A 54 -11.156 -7.141 12.847 1.00 0.20 C ATOM 814 O VAL A 54 -11.326 -6.570 13.907 1.00 0.23 O ATOM 815 CB VAL A 54 -12.020 -6.337 10.676 1.00 0.11 C ATOM 816 CG1 VAL A 54 -13.018 -6.587 9.541 1.00 0.13 C ATOM 817 CG2 VAL A 54 -12.102 -4.879 11.119 1.00 0.08 C ATOM 0 H VAL A 54 -13.529 -6.115 13.144 1.00 0.27 H new ATOM 0 HA VAL A 54 -12.384 -8.300 11.487 1.00 0.18 H new ATOM 0 HB VAL A 54 -11.011 -6.540 10.316 1.00 0.11 H new ATOM 0 HG11 VAL A 54 -12.804 -5.911 8.713 1.00 0.13 H new ATOM 0 HG12 VAL A 54 -12.930 -7.619 9.200 1.00 0.13 H new ATOM 0 HG13 VAL A 54 -14.031 -6.409 9.902 1.00 0.13 H new ATOM 0 HG21 VAL A 54 -11.898 -4.228 10.269 1.00 0.08 H new ATOM 0 HG22 VAL A 54 -13.100 -4.671 11.504 1.00 0.08 H new ATOM 0 HG23 VAL A 54 -11.366 -4.695 11.902 1.00 0.08 H new ATOM 827 N THR A 55 -10.021 -7.671 12.495 1.00 0.26 N ATOM 828 CA THR A 55 -8.854 -7.583 13.406 1.00 0.34 C ATOM 829 C THR A 55 -7.593 -7.229 12.596 1.00 0.33 C ATOM 830 O THR A 55 -7.000 -8.098 11.987 1.00 0.83 O ATOM 831 CB THR A 55 -8.658 -8.950 14.057 1.00 0.36 C ATOM 832 OG1 THR A 55 -7.258 -9.159 14.096 1.00 0.43 O ATOM 833 CG2 THR A 55 -9.191 -10.056 13.159 1.00 0.32 C ATOM 0 H THR A 55 -9.853 -8.161 11.616 1.00 0.26 H new ATOM 0 HA THR A 55 -9.024 -6.816 14.162 1.00 0.34 H new ATOM 0 HB THR A 55 -9.157 -8.970 15.026 1.00 0.36 H new ATOM 0 HG1 THR A 55 -6.921 -9.287 13.185 1.00 0.43 H new ATOM 0 HG21 THR A 55 -9.041 -11.021 13.643 1.00 0.32 H new ATOM 0 HG22 THR A 55 -10.255 -9.900 12.982 1.00 0.32 H new ATOM 0 HG23 THR A 55 -8.659 -10.040 12.208 1.00 0.32 H new ATOM 841 N PRO A 56 -7.181 -5.966 12.596 1.00 1.05 N ATOM 842 CA PRO A 56 -5.987 -5.566 11.836 1.00 1.28 C ATOM 843 C PRO A 56 -4.809 -6.501 12.092 1.00 1.51 C ATOM 844 O PRO A 56 -4.594 -6.958 13.197 1.00 2.05 O ATOM 845 CB PRO A 56 -5.677 -4.144 12.324 1.00 2.20 C ATOM 846 CG PRO A 56 -6.936 -3.636 13.061 1.00 2.93 C ATOM 847 CD PRO A 56 -7.814 -4.858 13.354 1.00 1.95 C ATOM 0 HA PRO A 56 -6.161 -5.611 10.761 1.00 1.28 H new ATOM 0 HB2 PRO A 56 -4.814 -4.144 12.990 1.00 2.20 H new ATOM 0 HB3 PRO A 56 -5.432 -3.493 11.485 1.00 2.20 H new ATOM 0 HG2 PRO A 56 -6.662 -3.129 13.986 1.00 2.93 H new ATOM 0 HG3 PRO A 56 -7.475 -2.913 12.449 1.00 2.93 H new ATOM 0 HD2 PRO A 56 -7.846 -5.076 14.422 1.00 1.95 H new ATOM 0 HD3 PRO A 56 -8.842 -4.694 13.031 1.00 1.95 H new ATOM 855 N VAL A 57 -4.073 -6.763 11.048 1.00 1.37 N ATOM 856 CA VAL A 57 -2.900 -7.664 11.175 1.00 1.95 C ATOM 857 C VAL A 57 -1.680 -6.931 11.724 1.00 2.65 C ATOM 858 O VAL A 57 -0.784 -7.547 12.265 1.00 3.06 O ATOM 859 CB VAL A 57 -2.568 -8.191 9.775 1.00 1.78 C ATOM 860 CG1 VAL A 57 -1.538 -9.317 9.887 1.00 2.80 C ATOM 861 CG2 VAL A 57 -3.847 -8.732 9.127 1.00 1.20 C ATOM 0 H VAL A 57 -4.235 -6.390 10.112 1.00 1.37 H new ATOM 0 HA VAL A 57 -3.145 -8.469 11.867 1.00 1.95 H new ATOM 0 HB VAL A 57 -2.159 -7.385 9.165 1.00 1.78 H new ATOM 0 HG11 VAL A 57 -1.301 -9.693 8.892 1.00 2.80 H new ATOM 0 HG12 VAL A 57 -0.631 -8.935 10.357 1.00 2.80 H new ATOM 0 HG13 VAL A 57 -1.947 -10.126 10.492 1.00 2.80 H new ATOM 0 HG21 VAL A 57 -3.618 -9.109 8.130 1.00 1.20 H new ATOM 0 HG22 VAL A 57 -4.250 -9.540 9.737 1.00 1.20 H new ATOM 0 HG23 VAL A 57 -4.584 -7.932 9.052 1.00 1.20 H new ATOM 871 N ASN A 58 -1.666 -5.632 11.580 1.00 2.94 N ATOM 872 CA ASN A 58 -0.501 -4.858 12.094 1.00 3.70 C ATOM 873 C ASN A 58 -0.936 -3.534 12.717 1.00 4.39 C ATOM 874 O ASN A 58 -1.558 -2.712 12.072 1.00 4.76 O ATOM 875 CB ASN A 58 0.429 -4.560 10.912 1.00 3.08 C ATOM 876 CG ASN A 58 -0.376 -3.894 9.796 1.00 2.56 C ATOM 877 OD1 ASN A 58 -0.953 -4.554 8.953 1.00 2.09 O ATOM 878 ND2 ASN A 58 -0.445 -2.592 9.755 1.00 3.20 N ATOM 0 H ASN A 58 -2.400 -5.081 11.135 1.00 2.94 H new ATOM 0 HA ASN A 58 -0.001 -5.447 12.863 1.00 3.70 H new ATOM 0 HB2 ASN A 58 1.243 -3.908 11.229 1.00 3.08 H new ATOM 0 HB3 ASN A 58 0.883 -5.482 10.549 1.00 3.08 H new ATOM 0 HD21 ASN A 58 -0.981 -2.133 9.019 1.00 3.20 H new ATOM 0 HD22 ASN A 58 0.037 -2.033 10.459 1.00 3.20 H new ATOM 885 N ARG A 59 -0.592 -3.357 13.964 1.00 4.96 N ATOM 886 CA ARG A 59 -0.970 -2.100 14.659 1.00 5.74 C ATOM 887 C ARG A 59 0.188 -1.105 14.603 1.00 6.36 C ATOM 888 O ARG A 59 1.009 -1.180 15.503 1.00 5.16 O ATOM 889 CB ARG A 59 -1.280 -2.438 16.127 1.00 6.43 C ATOM 890 CG ARG A 59 -1.601 -1.158 16.915 1.00 7.23 C ATOM 891 CD ARG A 59 -2.801 -0.452 16.280 1.00 9.73 C ATOM 892 NE ARG A 59 -3.437 0.426 17.302 1.00 11.49 N ATOM 893 CZ ARG A 59 -3.333 1.723 17.185 1.00 12.68 C ATOM 894 NH1 ARG A 59 -4.004 2.330 16.244 1.00 13.63 N ATOM 895 NH2 ARG A 59 -2.563 2.370 18.016 1.00 12.97 N ATOM 896 OXT ARG A 59 0.189 -0.327 13.663 1.00 8.03 O ATOM 0 H ARG A 59 -0.068 -4.027 14.527 1.00 4.96 H new ATOM 0 HA ARG A 59 -1.840 -1.655 14.176 1.00 5.74 H new ATOM 0 HB2 ARG A 59 -2.124 -3.126 16.178 1.00 6.43 H new ATOM 0 HB3 ARG A 59 -0.427 -2.946 16.578 1.00 6.43 H new ATOM 0 HG2 ARG A 59 -1.819 -1.404 17.954 1.00 7.23 H new ATOM 0 HG3 ARG A 59 -0.736 -0.495 16.919 1.00 7.23 H new ATOM 0 HD2 ARG A 59 -2.481 0.139 15.422 1.00 9.73 H new ATOM 0 HD3 ARG A 59 -3.519 -1.185 15.912 1.00 9.73 H new ATOM 0 HE ARG A 59 -3.948 0.019 18.085 1.00 11.49 H new ATOM 0 HH11 ARG A 59 -4.599 1.792 15.613 1.00 13.63 H new ATOM 0 HH12 ARG A 59 -3.934 3.342 16.139 1.00 13.63 H new ATOM 0 HH21 ARG A 59 -2.055 1.863 18.741 1.00 12.97 H new ATOM 0 HH22 ARG A 59 -2.469 3.383 17.941 1.00 12.97 H new TER 910 ARG A 59