USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=13 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 177:sc= -2.01! USER MOD Set 1.2: A 28 HIS : no HD1:sc= -3.59! K(o=-5.6!,f=-6.6) USER MOD Set 1.3: A 30 MET CE :methyl 159:sc= -0.0292 (180deg=-0.46) USER MOD Single : A 1 GLY N :NH3+ -113:sc= -0.0571 (180deg=-0.134) USER MOD Single : A 2 SER OG : rot 40:sc= 0.28 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -2.32 K(o=-2.3,f=-1.5) USER MOD Single : A 14 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.041) USER MOD Single : A 32 ASN : amide:sc= -1.9! C(o=-1.9!,f=-8.1!) USER MOD Single : A 33 SER OG : rot 67:sc= 0.376 USER MOD Single : A 36 ASN : amide:sc= -1.4 X(o=-1.4,f=-1.3) USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= -1.75! (180deg=-2.19!) USER MOD Single : A 42 CYS SG : rot -104:sc= -0.891! USER MOD Single : A 43 HIS : no HE2:sc= -6.93! C(o=-6.9!,f=-12!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0657 USER MOD Single : A 48 MET CE :methyl 155:sc= -0.145 (180deg=-0.906) USER MOD Single : A 52 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.8!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc=-0.00346 USER MOD Single : A 58 ASN : amide:sc= -0.48 X(o=-0.48,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.959 -3.695 0.557 1.00 5.27 N ATOM 2 CA GLY A 1 -0.689 -3.048 0.993 1.00 4.19 C ATOM 3 C GLY A 1 -0.413 -3.366 2.467 1.00 2.54 C ATOM 4 O GLY A 1 0.395 -4.217 2.778 1.00 2.11 O ATOM 0 H1 GLY A 1 -1.749 -4.437 -0.141 1.00 5.27 H new ATOM 0 H2 GLY A 1 -2.433 -4.118 1.380 1.00 5.27 H new ATOM 0 H3 GLY A 1 -2.582 -2.982 0.127 1.00 5.27 H new ATOM 0 HA2 GLY A 1 0.138 -3.400 0.376 1.00 4.19 H new ATOM 0 HA3 GLY A 1 -0.755 -1.969 0.852 1.00 4.19 H new ATOM 10 N SER A 2 -1.090 -2.672 3.340 1.00 2.11 N ATOM 11 CA SER A 2 -0.881 -2.919 4.791 1.00 0.63 C ATOM 12 C SER A 2 -2.123 -2.531 5.583 1.00 0.68 C ATOM 13 O SER A 2 -2.123 -2.551 6.798 1.00 1.24 O ATOM 14 CB SER A 2 0.292 -2.054 5.267 1.00 1.20 C ATOM 15 OG SER A 2 1.389 -2.955 5.311 1.00 0.98 O ATOM 0 H SER A 2 -1.774 -1.950 3.112 1.00 2.11 H new ATOM 0 HA SER A 2 -0.676 -3.978 4.948 1.00 0.63 H new ATOM 0 HB2 SER A 2 0.482 -1.227 4.582 1.00 1.20 H new ATOM 0 HB3 SER A 2 0.094 -1.618 6.246 1.00 1.20 H new ATOM 0 HG SER A 2 1.354 -3.551 4.534 1.00 0.98 H new ATOM 21 N THR A 3 -3.161 -2.184 4.873 1.00 0.20 N ATOM 22 CA THR A 3 -4.420 -1.788 5.552 1.00 0.36 C ATOM 23 C THR A 3 -5.387 -2.962 5.596 1.00 0.33 C ATOM 24 O THR A 3 -6.583 -2.797 5.562 1.00 0.50 O ATOM 25 CB THR A 3 -5.055 -0.643 4.746 1.00 0.45 C ATOM 26 OG1 THR A 3 -6.165 -1.208 4.073 1.00 0.42 O ATOM 27 CG2 THR A 3 -4.152 -0.208 3.601 1.00 0.50 C ATOM 0 H THR A 3 -3.189 -2.159 3.854 1.00 0.20 H new ATOM 0 HA THR A 3 -4.205 -1.473 6.573 1.00 0.36 H new ATOM 0 HB THR A 3 -5.269 0.183 5.424 1.00 0.45 H new ATOM 0 HG1 THR A 3 -6.637 -0.508 3.576 1.00 0.42 H new ATOM 0 HG21 THR A 3 -4.628 0.603 3.050 1.00 0.50 H new ATOM 0 HG22 THR A 3 -3.198 0.136 4.001 1.00 0.50 H new ATOM 0 HG23 THR A 3 -3.982 -1.051 2.931 1.00 0.50 H new ATOM 35 N TYR A 4 -4.843 -4.128 5.709 1.00 0.18 N ATOM 36 CA TYR A 4 -5.714 -5.328 5.755 1.00 0.14 C ATOM 37 C TYR A 4 -5.995 -5.813 7.175 1.00 0.11 C ATOM 38 O TYR A 4 -5.241 -5.574 8.096 1.00 0.12 O ATOM 39 CB TYR A 4 -5.004 -6.455 5.012 1.00 0.13 C ATOM 40 CG TYR A 4 -5.250 -6.332 3.506 1.00 0.14 C ATOM 41 CD1 TYR A 4 -6.457 -6.719 2.961 1.00 0.13 C ATOM 42 CD2 TYR A 4 -4.258 -5.864 2.669 1.00 0.21 C ATOM 43 CE1 TYR A 4 -6.668 -6.639 1.598 1.00 0.15 C ATOM 44 CE2 TYR A 4 -4.468 -5.785 1.308 1.00 0.24 C ATOM 45 CZ TYR A 4 -5.674 -6.173 0.762 1.00 0.21 C ATOM 46 OH TYR A 4 -5.881 -6.102 -0.601 1.00 0.25 O ATOM 0 H TYR A 4 -3.841 -4.307 5.771 1.00 0.18 H new ATOM 0 HA TYR A 4 -6.668 -5.056 5.303 1.00 0.14 H new ATOM 0 HB2 TYR A 4 -3.934 -6.418 5.217 1.00 0.13 H new ATOM 0 HB3 TYR A 4 -5.364 -7.420 5.369 1.00 0.13 H new ATOM 0 HD1 TYR A 4 -7.242 -7.087 3.604 1.00 0.13 H new ATOM 0 HD2 TYR A 4 -3.309 -5.557 3.083 1.00 0.21 H new ATOM 0 HE1 TYR A 4 -7.618 -6.943 1.184 1.00 0.15 H new ATOM 0 HE2 TYR A 4 -3.682 -5.417 0.665 1.00 0.24 H new ATOM 0 HH TYR A 4 -5.077 -5.750 -1.036 1.00 0.25 H new ATOM 56 N VAL A 5 -7.099 -6.490 7.296 1.00 0.08 N ATOM 57 CA VAL A 5 -7.529 -7.043 8.604 1.00 0.06 C ATOM 58 C VAL A 5 -8.022 -8.465 8.393 1.00 0.05 C ATOM 59 O VAL A 5 -7.824 -9.031 7.342 1.00 0.07 O ATOM 60 CB VAL A 5 -8.702 -6.229 9.117 1.00 0.06 C ATOM 61 CG1 VAL A 5 -8.309 -4.752 9.220 1.00 0.15 C ATOM 62 CG2 VAL A 5 -9.862 -6.380 8.134 1.00 0.14 C ATOM 0 H VAL A 5 -7.735 -6.687 6.524 1.00 0.08 H new ATOM 0 HA VAL A 5 -6.697 -7.016 9.307 1.00 0.06 H new ATOM 0 HB VAL A 5 -8.994 -6.584 10.105 1.00 0.06 H new ATOM 0 HG11 VAL A 5 -9.157 -4.175 9.589 1.00 0.15 H new ATOM 0 HG12 VAL A 5 -7.471 -4.646 9.908 1.00 0.15 H new ATOM 0 HG13 VAL A 5 -8.020 -4.383 8.236 1.00 0.15 H new ATOM 0 HG21 VAL A 5 -10.715 -5.801 8.487 1.00 0.14 H new ATOM 0 HG22 VAL A 5 -9.557 -6.016 7.153 1.00 0.14 H new ATOM 0 HG23 VAL A 5 -10.142 -7.431 8.060 1.00 0.14 H new ATOM 72 N GLN A 6 -8.619 -9.026 9.402 1.00 0.05 N ATOM 73 CA GLN A 6 -9.142 -10.414 9.273 1.00 0.05 C ATOM 74 C GLN A 6 -10.463 -10.493 9.989 1.00 0.07 C ATOM 75 O GLN A 6 -10.520 -10.669 11.185 1.00 0.07 O ATOM 76 CB GLN A 6 -8.212 -11.436 9.904 1.00 0.06 C ATOM 77 CG GLN A 6 -6.770 -11.176 9.484 1.00 0.05 C ATOM 78 CD GLN A 6 -6.020 -12.512 9.460 1.00 0.08 C ATOM 79 OE1 GLN A 6 -4.940 -12.640 9.999 1.00 0.10 O ATOM 80 NE2 GLN A 6 -6.566 -13.532 8.846 1.00 0.13 N ATOM 0 H GLN A 6 -8.768 -8.586 10.310 1.00 0.05 H new ATOM 0 HA GLN A 6 -9.235 -10.639 8.211 1.00 0.05 H new ATOM 0 HB2 GLN A 6 -8.295 -11.390 10.990 1.00 0.06 H new ATOM 0 HB3 GLN A 6 -8.509 -12.441 9.604 1.00 0.06 H new ATOM 0 HG2 GLN A 6 -6.741 -10.708 8.500 1.00 0.05 H new ATOM 0 HG3 GLN A 6 -6.292 -10.486 10.179 1.00 0.05 H new ATOM 0 HE21 GLN A 6 -7.473 -13.428 8.392 1.00 0.13 H new ATOM 0 HE22 GLN A 6 -6.084 -14.430 8.822 1.00 0.13 H new ATOM 89 N ALA A 7 -11.485 -10.362 9.215 1.00 0.08 N ATOM 90 CA ALA A 7 -12.862 -10.411 9.756 1.00 0.11 C ATOM 91 C ALA A 7 -12.959 -11.143 11.108 1.00 0.15 C ATOM 92 O ALA A 7 -12.796 -12.347 11.186 1.00 0.15 O ATOM 93 CB ALA A 7 -13.716 -11.126 8.722 1.00 0.09 C ATOM 0 H ALA A 7 -11.428 -10.220 8.207 1.00 0.08 H new ATOM 0 HA ALA A 7 -13.203 -9.393 9.944 1.00 0.11 H new ATOM 0 HB1 ALA A 7 -14.744 -11.186 9.078 1.00 0.09 H new ATOM 0 HB2 ALA A 7 -13.689 -10.573 7.783 1.00 0.09 H new ATOM 0 HB3 ALA A 7 -13.328 -12.132 8.562 1.00 0.09 H new ATOM 99 N LEU A 8 -13.233 -10.382 12.144 1.00 0.20 N ATOM 100 CA LEU A 8 -13.353 -10.971 13.506 1.00 0.26 C ATOM 101 C LEU A 8 -14.536 -11.923 13.554 1.00 0.25 C ATOM 102 O LEU A 8 -14.418 -13.044 14.001 1.00 0.25 O ATOM 103 CB LEU A 8 -13.595 -9.820 14.494 1.00 0.29 C ATOM 104 CG LEU A 8 -13.161 -10.243 15.902 1.00 0.55 C ATOM 105 CD1 LEU A 8 -11.665 -9.965 16.086 1.00 1.25 C ATOM 106 CD2 LEU A 8 -13.949 -9.429 16.929 1.00 1.67 C ATOM 0 H LEU A 8 -13.378 -9.373 12.098 1.00 0.20 H new ATOM 0 HA LEU A 8 -12.446 -11.520 13.760 1.00 0.26 H new ATOM 0 HB2 LEU A 8 -13.037 -8.937 14.182 1.00 0.29 H new ATOM 0 HB3 LEU A 8 -14.650 -9.546 14.496 1.00 0.29 H new ATOM 0 HG LEU A 8 -13.352 -11.307 16.038 1.00 0.55 H new ATOM 0 HD11 LEU A 8 -11.359 -10.267 17.088 1.00 1.25 H new ATOM 0 HD12 LEU A 8 -11.096 -10.530 15.348 1.00 1.25 H new ATOM 0 HD13 LEU A 8 -11.474 -8.900 15.954 1.00 1.25 H new ATOM 0 HD21 LEU A 8 -13.648 -9.722 17.935 1.00 1.67 H new ATOM 0 HD22 LEU A 8 -13.747 -8.368 16.785 1.00 1.67 H new ATOM 0 HD23 LEU A 8 -15.015 -9.616 16.801 1.00 1.67 H new ATOM 118 N PHE A 9 -15.660 -11.441 13.102 1.00 0.24 N ATOM 119 CA PHE A 9 -16.880 -12.282 13.096 1.00 0.22 C ATOM 120 C PHE A 9 -17.523 -12.174 11.734 1.00 0.22 C ATOM 121 O PHE A 9 -17.036 -11.503 10.846 1.00 0.27 O ATOM 122 CB PHE A 9 -17.899 -11.756 14.105 1.00 0.20 C ATOM 123 CG PHE A 9 -17.916 -12.670 15.331 1.00 0.20 C ATOM 124 CD1 PHE A 9 -16.775 -12.835 16.091 1.00 0.58 C ATOM 125 CD2 PHE A 9 -19.070 -13.345 15.694 1.00 0.82 C ATOM 126 CE1 PHE A 9 -16.783 -13.658 17.198 1.00 0.65 C ATOM 127 CE2 PHE A 9 -19.080 -14.167 16.803 1.00 0.90 C ATOM 128 CZ PHE A 9 -17.935 -14.326 17.554 1.00 0.51 C ATOM 0 H PHE A 9 -15.782 -10.497 12.736 1.00 0.24 H new ATOM 0 HA PHE A 9 -16.599 -13.306 13.343 1.00 0.22 H new ATOM 0 HB2 PHE A 9 -17.644 -10.738 14.400 1.00 0.20 H new ATOM 0 HB3 PHE A 9 -18.890 -11.718 13.652 1.00 0.20 H new ATOM 0 HD1 PHE A 9 -15.869 -12.315 15.816 1.00 0.58 H new ATOM 0 HD2 PHE A 9 -19.968 -13.227 15.105 1.00 0.82 H new ATOM 0 HE1 PHE A 9 -15.886 -13.779 17.787 1.00 0.65 H new ATOM 0 HE2 PHE A 9 -19.985 -14.686 17.082 1.00 0.90 H new ATOM 0 HZ PHE A 9 -17.941 -14.972 18.419 1.00 0.51 H new ATOM 138 N ASP A 10 -18.599 -12.838 11.613 1.00 0.19 N ATOM 139 CA ASP A 10 -19.341 -12.829 10.351 1.00 0.19 C ATOM 140 C ASP A 10 -20.207 -11.578 10.314 1.00 0.22 C ATOM 141 O ASP A 10 -20.900 -11.286 11.269 1.00 0.22 O ATOM 142 CB ASP A 10 -20.229 -14.065 10.351 1.00 0.15 C ATOM 143 CG ASP A 10 -19.736 -15.035 11.426 1.00 0.15 C ATOM 144 OD1 ASP A 10 -18.678 -15.600 11.198 1.00 0.15 O ATOM 145 OD2 ASP A 10 -20.441 -15.151 12.413 1.00 0.17 O ATOM 0 H ASP A 10 -19.014 -13.405 12.352 1.00 0.19 H new ATOM 0 HA ASP A 10 -18.676 -12.833 9.488 1.00 0.19 H new ATOM 0 HB2 ASP A 10 -21.264 -13.784 10.544 1.00 0.15 H new ATOM 0 HB3 ASP A 10 -20.206 -14.545 9.372 1.00 0.15 H new ATOM 150 N PHE A 11 -20.154 -10.867 9.222 1.00 0.24 N ATOM 151 CA PHE A 11 -20.976 -9.626 9.121 1.00 0.27 C ATOM 152 C PHE A 11 -21.991 -9.685 7.996 1.00 0.25 C ATOM 153 O PHE A 11 -21.633 -9.590 6.838 1.00 0.22 O ATOM 154 CB PHE A 11 -20.033 -8.458 8.823 1.00 0.27 C ATOM 155 CG PHE A 11 -20.866 -7.184 8.746 1.00 0.26 C ATOM 156 CD1 PHE A 11 -21.536 -6.729 9.863 1.00 0.35 C ATOM 157 CD2 PHE A 11 -20.989 -6.487 7.556 1.00 0.18 C ATOM 158 CE1 PHE A 11 -22.317 -5.601 9.796 1.00 0.34 C ATOM 159 CE2 PHE A 11 -21.772 -5.356 7.490 1.00 0.18 C ATOM 160 CZ PHE A 11 -22.435 -4.912 8.608 1.00 0.25 C ATOM 0 H PHE A 11 -19.585 -11.086 8.404 1.00 0.24 H new ATOM 0 HA PHE A 11 -21.515 -9.510 10.061 1.00 0.27 H new ATOM 0 HB2 PHE A 11 -19.276 -8.371 9.603 1.00 0.27 H new ATOM 0 HB3 PHE A 11 -19.505 -8.625 7.884 1.00 0.27 H new ATOM 0 HD1 PHE A 11 -21.446 -7.264 10.797 1.00 0.35 H new ATOM 0 HD2 PHE A 11 -20.468 -6.832 6.675 1.00 0.18 H new ATOM 0 HE1 PHE A 11 -22.839 -5.254 10.675 1.00 0.34 H new ATOM 0 HE2 PHE A 11 -21.865 -4.818 6.558 1.00 0.18 H new ATOM 0 HZ PHE A 11 -23.048 -4.024 8.556 1.00 0.25 H new ATOM 170 N ASP A 12 -23.246 -9.832 8.342 1.00 0.27 N ATOM 171 CA ASP A 12 -24.257 -9.886 7.261 1.00 0.26 C ATOM 172 C ASP A 12 -24.761 -8.474 6.970 1.00 0.33 C ATOM 173 O ASP A 12 -25.147 -7.768 7.881 1.00 0.45 O ATOM 174 CB ASP A 12 -25.497 -10.670 7.672 1.00 0.28 C ATOM 175 CG ASP A 12 -25.730 -10.540 9.181 1.00 2.28 C ATOM 176 OD1 ASP A 12 -26.067 -9.438 9.585 1.00 3.92 O ATOM 177 OD2 ASP A 12 -25.565 -11.551 9.843 1.00 2.87 O ATOM 0 H ASP A 12 -23.599 -9.914 9.295 1.00 0.27 H new ATOM 0 HA ASP A 12 -23.770 -10.357 6.407 1.00 0.26 H new ATOM 0 HB2 ASP A 12 -26.367 -10.300 7.129 1.00 0.28 H new ATOM 0 HB3 ASP A 12 -25.378 -11.720 7.404 1.00 0.28 H new ATOM 182 N PRO A 13 -24.763 -8.066 5.731 1.00 0.27 N ATOM 183 CA PRO A 13 -25.234 -6.729 5.377 1.00 0.35 C ATOM 184 C PRO A 13 -26.523 -6.318 6.080 1.00 0.52 C ATOM 185 O PRO A 13 -27.597 -6.797 5.769 1.00 1.43 O ATOM 186 CB PRO A 13 -25.522 -6.874 3.898 1.00 0.32 C ATOM 187 CG PRO A 13 -24.536 -7.919 3.378 1.00 0.18 C ATOM 188 CD PRO A 13 -24.303 -8.859 4.561 1.00 0.15 C ATOM 0 HA PRO A 13 -24.504 -5.970 5.657 1.00 0.35 H new ATOM 0 HB2 PRO A 13 -26.551 -7.191 3.730 1.00 0.32 H new ATOM 0 HB3 PRO A 13 -25.393 -5.924 3.380 1.00 0.32 H new ATOM 0 HG2 PRO A 13 -24.943 -8.455 2.521 1.00 0.18 H new ATOM 0 HG3 PRO A 13 -23.605 -7.456 3.051 1.00 0.18 H new ATOM 0 HD2 PRO A 13 -24.869 -9.784 4.456 1.00 0.15 H new ATOM 0 HD3 PRO A 13 -23.253 -9.137 4.652 1.00 0.15 H new ATOM 196 N GLN A 14 -26.387 -5.446 7.020 1.00 0.69 N ATOM 197 CA GLN A 14 -27.585 -4.979 7.750 1.00 0.73 C ATOM 198 C GLN A 14 -28.070 -3.771 6.979 1.00 0.82 C ATOM 199 O GLN A 14 -28.993 -3.078 7.359 1.00 0.76 O ATOM 200 CB GLN A 14 -27.177 -4.551 9.169 1.00 0.52 C ATOM 201 CG GLN A 14 -27.722 -5.551 10.196 1.00 0.74 C ATOM 202 CD GLN A 14 -29.163 -5.177 10.550 1.00 2.21 C ATOM 203 OE1 GLN A 14 -30.071 -5.977 10.436 1.00 4.03 O ATOM 204 NE2 GLN A 14 -29.416 -3.970 10.982 1.00 3.32 N ATOM 0 H GLN A 14 -25.502 -5.035 7.317 1.00 0.69 H new ATOM 0 HA GLN A 14 -28.351 -5.751 7.831 1.00 0.73 H new ATOM 0 HB2 GLN A 14 -26.091 -4.497 9.243 1.00 0.52 H new ATOM 0 HB3 GLN A 14 -27.561 -3.553 9.381 1.00 0.52 H new ATOM 0 HG2 GLN A 14 -27.686 -6.562 9.791 1.00 0.74 H new ATOM 0 HG3 GLN A 14 -27.102 -5.544 11.092 1.00 0.74 H new ATOM 0 HE21 GLN A 14 -28.658 -3.294 11.080 1.00 3.32 H new ATOM 0 HE22 GLN A 14 -30.371 -3.704 11.221 1.00 3.32 H new ATOM 213 N GLU A 15 -27.392 -3.577 5.881 1.00 1.05 N ATOM 214 CA GLU A 15 -27.690 -2.455 4.969 1.00 1.28 C ATOM 215 C GLU A 15 -27.874 -2.970 3.551 1.00 1.59 C ATOM 216 O GLU A 15 -27.736 -4.150 3.298 1.00 1.99 O ATOM 217 CB GLU A 15 -26.452 -1.554 4.961 1.00 1.31 C ATOM 218 CG GLU A 15 -26.392 -0.760 6.269 1.00 1.44 C ATOM 219 CD GLU A 15 -27.515 0.281 6.283 1.00 1.56 C ATOM 220 OE1 GLU A 15 -28.053 0.512 5.213 1.00 2.32 O ATOM 221 OE2 GLU A 15 -27.770 0.786 7.363 1.00 1.71 O ATOM 0 H GLU A 15 -26.622 -4.172 5.576 1.00 1.05 H new ATOM 0 HA GLU A 15 -28.592 -1.937 5.294 1.00 1.28 H new ATOM 0 HB2 GLU A 15 -25.551 -2.157 4.847 1.00 1.31 H new ATOM 0 HB3 GLU A 15 -26.490 -0.873 4.111 1.00 1.31 H new ATOM 0 HG2 GLU A 15 -26.494 -1.433 7.121 1.00 1.44 H new ATOM 0 HG3 GLU A 15 -25.424 -0.268 6.365 1.00 1.44 H new ATOM 228 N ASP A 16 -28.173 -2.068 2.657 1.00 1.54 N ATOM 229 CA ASP A 16 -28.368 -2.470 1.241 1.00 1.81 C ATOM 230 C ASP A 16 -27.397 -1.697 0.367 1.00 1.41 C ATOM 231 O ASP A 16 -27.542 -1.630 -0.837 1.00 2.95 O ATOM 232 CB ASP A 16 -29.804 -2.139 0.818 1.00 2.52 C ATOM 233 CG ASP A 16 -30.787 -2.973 1.645 1.00 2.84 C ATOM 234 OD1 ASP A 16 -30.313 -3.612 2.569 1.00 3.08 O ATOM 235 OD2 ASP A 16 -31.958 -2.920 1.305 1.00 3.62 O ATOM 0 H ASP A 16 -28.290 -1.073 2.848 1.00 1.54 H new ATOM 0 HA ASP A 16 -28.190 -3.540 1.131 1.00 1.81 H new ATOM 0 HB2 ASP A 16 -30.001 -1.077 0.963 1.00 2.52 H new ATOM 0 HB3 ASP A 16 -29.938 -2.347 -0.244 1.00 2.52 H new ATOM 240 N GLY A 17 -26.420 -1.128 1.010 1.00 0.71 N ATOM 241 CA GLY A 17 -25.402 -0.344 0.271 1.00 1.17 C ATOM 242 C GLY A 17 -24.053 -0.469 0.976 1.00 0.95 C ATOM 243 O GLY A 17 -23.115 0.229 0.646 1.00 1.09 O ATOM 0 H GLY A 17 -26.284 -1.173 2.020 1.00 0.71 H new ATOM 0 HA2 GLY A 17 -25.323 -0.705 -0.754 1.00 1.17 H new ATOM 0 HA3 GLY A 17 -25.701 0.703 0.218 1.00 1.17 H new ATOM 247 N GLU A 18 -23.992 -1.366 1.938 1.00 0.66 N ATOM 248 CA GLU A 18 -22.719 -1.565 2.687 1.00 0.56 C ATOM 249 C GLU A 18 -22.080 -2.928 2.381 1.00 0.43 C ATOM 250 O GLU A 18 -22.540 -3.668 1.535 1.00 0.57 O ATOM 251 CB GLU A 18 -22.988 -1.337 4.184 1.00 0.94 C ATOM 252 CG GLU A 18 -22.978 -2.650 4.935 1.00 0.52 C ATOM 253 CD GLU A 18 -23.535 -2.441 6.346 1.00 0.55 C ATOM 254 OE1 GLU A 18 -23.062 -1.515 6.982 1.00 0.49 O ATOM 255 OE2 GLU A 18 -24.405 -3.218 6.706 1.00 0.72 O ATOM 0 H GLU A 18 -24.767 -1.962 2.230 1.00 0.66 H new ATOM 0 HA GLU A 18 -21.979 -0.834 2.359 1.00 0.56 H new ATOM 0 HB2 GLU A 18 -22.231 -0.670 4.597 1.00 0.94 H new ATOM 0 HB3 GLU A 18 -23.952 -0.845 4.315 1.00 0.94 H new ATOM 0 HG2 GLU A 18 -23.577 -3.389 4.403 1.00 0.52 H new ATOM 0 HG3 GLU A 18 -21.962 -3.042 4.989 1.00 0.52 H new ATOM 262 N LEU A 19 -21.031 -3.211 3.084 1.00 0.22 N ATOM 263 CA LEU A 19 -20.284 -4.482 2.908 1.00 0.15 C ATOM 264 C LEU A 19 -20.903 -5.714 3.579 1.00 0.18 C ATOM 265 O LEU A 19 -21.831 -5.626 4.358 1.00 0.25 O ATOM 266 CB LEU A 19 -18.912 -4.226 3.536 1.00 0.06 C ATOM 267 CG LEU A 19 -17.838 -4.852 2.675 1.00 0.16 C ATOM 268 CD1 LEU A 19 -17.518 -3.919 1.509 1.00 0.21 C ATOM 269 CD2 LEU A 19 -16.575 -5.061 3.512 1.00 0.18 C ATOM 0 H LEU A 19 -20.645 -2.594 3.799 1.00 0.22 H new ATOM 0 HA LEU A 19 -20.273 -4.724 1.845 1.00 0.15 H new ATOM 0 HB2 LEU A 19 -18.738 -3.154 3.631 1.00 0.06 H new ATOM 0 HB3 LEU A 19 -18.877 -4.645 4.542 1.00 0.06 H new ATOM 0 HG LEU A 19 -18.189 -5.811 2.294 1.00 0.16 H new ATOM 0 HD11 LEU A 19 -16.744 -4.367 0.886 1.00 0.21 H new ATOM 0 HD12 LEU A 19 -18.417 -3.760 0.913 1.00 0.21 H new ATOM 0 HD13 LEU A 19 -17.165 -2.963 1.895 1.00 0.21 H new ATOM 0 HD21 LEU A 19 -15.799 -5.512 2.893 1.00 0.18 H new ATOM 0 HD22 LEU A 19 -16.225 -4.100 3.889 1.00 0.18 H new ATOM 0 HD23 LEU A 19 -16.799 -5.720 4.351 1.00 0.18 H new ATOM 281 N GLY A 20 -20.338 -6.855 3.226 1.00 0.16 N ATOM 282 CA GLY A 20 -20.805 -8.163 3.777 1.00 0.15 C ATOM 283 C GLY A 20 -19.721 -9.238 3.618 1.00 0.14 C ATOM 284 O GLY A 20 -19.312 -9.528 2.515 1.00 0.15 O ATOM 0 H GLY A 20 -19.561 -6.927 2.569 1.00 0.16 H new ATOM 0 HA2 GLY A 20 -21.059 -8.049 4.831 1.00 0.15 H new ATOM 0 HA3 GLY A 20 -21.713 -8.477 3.262 1.00 0.15 H new ATOM 288 N PHE A 21 -19.287 -9.828 4.710 1.00 0.13 N ATOM 289 CA PHE A 21 -18.234 -10.879 4.582 1.00 0.13 C ATOM 290 C PHE A 21 -18.377 -11.964 5.645 1.00 0.13 C ATOM 291 O PHE A 21 -19.338 -11.990 6.387 1.00 0.15 O ATOM 292 CB PHE A 21 -16.856 -10.237 4.728 1.00 0.09 C ATOM 293 CG PHE A 21 -16.874 -9.233 5.869 1.00 0.07 C ATOM 294 CD1 PHE A 21 -17.406 -7.991 5.663 1.00 0.08 C ATOM 295 CD2 PHE A 21 -16.307 -9.537 7.093 1.00 0.07 C ATOM 296 CE1 PHE A 21 -17.378 -7.046 6.658 1.00 0.09 C ATOM 297 CE2 PHE A 21 -16.264 -8.586 8.103 1.00 0.05 C ATOM 298 CZ PHE A 21 -16.808 -7.340 7.882 1.00 0.06 C ATOM 0 H PHE A 21 -19.608 -9.632 5.658 1.00 0.13 H new ATOM 0 HA PHE A 21 -18.349 -11.340 3.601 1.00 0.13 H new ATOM 0 HB2 PHE A 21 -16.106 -11.004 4.918 1.00 0.09 H new ATOM 0 HB3 PHE A 21 -16.576 -9.741 3.799 1.00 0.09 H new ATOM 0 HD1 PHE A 21 -17.852 -7.751 4.709 1.00 0.08 H new ATOM 0 HD2 PHE A 21 -15.895 -10.521 7.264 1.00 0.07 H new ATOM 0 HE1 PHE A 21 -17.803 -6.069 6.484 1.00 0.09 H new ATOM 0 HE2 PHE A 21 -15.808 -8.821 9.054 1.00 0.05 H new ATOM 0 HZ PHE A 21 -16.789 -6.595 8.663 1.00 0.06 H new ATOM 308 N ARG A 22 -17.406 -12.844 5.691 1.00 0.14 N ATOM 309 CA ARG A 22 -17.445 -13.944 6.688 1.00 0.14 C ATOM 310 C ARG A 22 -16.088 -14.152 7.347 1.00 0.15 C ATOM 311 O ARG A 22 -15.090 -14.231 6.660 1.00 0.16 O ATOM 312 CB ARG A 22 -17.801 -15.244 5.955 1.00 0.09 C ATOM 313 CG ARG A 22 -19.249 -15.186 5.466 1.00 0.56 C ATOM 314 CD ARG A 22 -20.061 -16.259 6.190 1.00 1.06 C ATOM 315 NE ARG A 22 -19.576 -17.606 5.770 1.00 1.10 N ATOM 316 CZ ARG A 22 -20.098 -18.674 6.312 1.00 1.10 C ATOM 317 NH1 ARG A 22 -20.707 -18.564 7.460 1.00 2.13 N ATOM 318 NH2 ARG A 22 -19.988 -19.815 5.690 1.00 1.31 N ATOM 0 H ARG A 22 -16.591 -12.843 5.078 1.00 0.14 H new ATOM 0 HA ARG A 22 -18.177 -13.684 7.453 1.00 0.14 H new ATOM 0 HB2 ARG A 22 -17.128 -15.391 5.110 1.00 0.09 H new ATOM 0 HB3 ARG A 22 -17.667 -16.096 6.621 1.00 0.09 H new ATOM 0 HG2 ARG A 22 -19.672 -14.200 5.658 1.00 0.56 H new ATOM 0 HG3 ARG A 22 -19.289 -15.346 4.389 1.00 0.56 H new ATOM 0 HD2 ARG A 22 -19.960 -16.143 7.269 1.00 1.06 H new ATOM 0 HD3 ARG A 22 -21.120 -16.151 5.956 1.00 1.06 H new ATOM 0 HE ARG A 22 -18.843 -17.692 5.066 1.00 1.10 H new ATOM 0 HH11 ARG A 22 -20.770 -17.655 7.919 1.00 2.13 H new ATOM 0 HH12 ARG A 22 -21.121 -19.387 7.899 1.00 2.13 H new ATOM 0 HH21 ARG A 22 -19.501 -19.863 4.795 1.00 1.31 H new ATOM 0 HH22 ARG A 22 -20.389 -20.659 6.098 1.00 1.31 H new ATOM 332 N ARG A 23 -16.085 -14.203 8.667 1.00 0.15 N ATOM 333 CA ARG A 23 -14.821 -14.409 9.426 1.00 0.16 C ATOM 334 C ARG A 23 -13.708 -14.995 8.574 1.00 0.16 C ATOM 335 O ARG A 23 -13.909 -15.916 7.808 1.00 0.19 O ATOM 336 CB ARG A 23 -15.118 -15.425 10.534 1.00 0.19 C ATOM 337 CG ARG A 23 -14.772 -14.823 11.884 1.00 0.31 C ATOM 338 CD ARG A 23 -15.415 -15.664 12.993 1.00 0.57 C ATOM 339 NE ARG A 23 -14.936 -17.071 12.876 1.00 1.80 N ATOM 340 CZ ARG A 23 -15.493 -18.001 13.603 1.00 2.66 C ATOM 341 NH1 ARG A 23 -15.587 -17.824 14.894 1.00 4.09 N ATOM 342 NH2 ARG A 23 -15.935 -19.079 13.016 1.00 2.77 N ATOM 0 H ARG A 23 -16.919 -14.108 9.247 1.00 0.15 H new ATOM 0 HA ARG A 23 -14.490 -13.439 9.796 1.00 0.16 H new ATOM 0 HB2 ARG A 23 -16.171 -15.707 10.510 1.00 0.19 H new ATOM 0 HB3 ARG A 23 -14.540 -16.335 10.371 1.00 0.19 H new ATOM 0 HG2 ARG A 23 -13.690 -14.793 12.015 1.00 0.31 H new ATOM 0 HG3 ARG A 23 -15.128 -13.794 11.939 1.00 0.31 H new ATOM 0 HD2 ARG A 23 -15.156 -15.258 13.971 1.00 0.57 H new ATOM 0 HD3 ARG A 23 -16.501 -15.628 12.911 1.00 0.57 H new ATOM 0 HE ARG A 23 -14.179 -17.305 12.233 1.00 1.80 H new ATOM 0 HH11 ARG A 23 -15.228 -16.969 15.319 1.00 4.09 H new ATOM 0 HH12 ARG A 23 -16.019 -18.541 15.477 1.00 4.09 H new ATOM 0 HH21 ARG A 23 -15.842 -19.184 12.006 1.00 2.77 H new ATOM 0 HH22 ARG A 23 -16.373 -19.817 13.567 1.00 2.77 H new ATOM 356 N GLY A 24 -12.556 -14.443 8.744 1.00 0.17 N ATOM 357 CA GLY A 24 -11.377 -14.926 7.968 1.00 0.19 C ATOM 358 C GLY A 24 -11.257 -14.130 6.677 1.00 0.16 C ATOM 359 O GLY A 24 -10.238 -14.160 6.015 1.00 0.25 O ATOM 0 H GLY A 24 -12.368 -13.674 9.387 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -10.469 -14.817 8.561 1.00 0.19 H new ATOM 0 HA3 GLY A 24 -11.486 -15.987 7.744 1.00 0.19 H new ATOM 363 N ASP A 25 -12.305 -13.433 6.340 1.00 0.12 N ATOM 364 CA ASP A 25 -12.258 -12.633 5.101 1.00 0.12 C ATOM 365 C ASP A 25 -11.485 -11.364 5.398 1.00 0.08 C ATOM 366 O ASP A 25 -11.890 -10.571 6.225 1.00 0.05 O ATOM 367 CB ASP A 25 -13.690 -12.286 4.687 1.00 0.23 C ATOM 368 CG ASP A 25 -14.203 -13.342 3.705 1.00 0.28 C ATOM 369 OD1 ASP A 25 -14.057 -14.506 4.037 1.00 0.40 O ATOM 370 OD2 ASP A 25 -14.710 -12.924 2.676 1.00 0.24 O ATOM 0 H ASP A 25 -13.178 -13.387 6.865 1.00 0.12 H new ATOM 0 HA ASP A 25 -11.775 -13.184 4.294 1.00 0.12 H new ATOM 0 HB2 ASP A 25 -14.335 -12.246 5.565 1.00 0.23 H new ATOM 0 HB3 ASP A 25 -13.718 -11.299 4.225 1.00 0.23 H new ATOM 375 N PHE A 26 -10.386 -11.188 4.728 1.00 0.11 N ATOM 376 CA PHE A 26 -9.593 -9.982 4.977 1.00 0.12 C ATOM 377 C PHE A 26 -10.225 -8.732 4.388 1.00 0.13 C ATOM 378 O PHE A 26 -10.297 -8.579 3.184 1.00 0.15 O ATOM 379 CB PHE A 26 -8.238 -10.170 4.301 1.00 0.19 C ATOM 380 CG PHE A 26 -7.635 -11.524 4.674 1.00 0.32 C ATOM 381 CD1 PHE A 26 -7.986 -12.669 3.981 1.00 0.36 C ATOM 382 CD2 PHE A 26 -6.714 -11.613 5.698 1.00 0.48 C ATOM 383 CE1 PHE A 26 -7.423 -13.886 4.314 1.00 0.55 C ATOM 384 CE2 PHE A 26 -6.152 -12.827 6.031 1.00 0.63 C ATOM 385 CZ PHE A 26 -6.506 -13.964 5.340 1.00 0.66 C ATOM 0 H PHE A 26 -10.013 -11.827 4.026 1.00 0.11 H new ATOM 0 HA PHE A 26 -9.518 -9.848 6.056 1.00 0.12 H new ATOM 0 HB2 PHE A 26 -8.353 -10.102 3.219 1.00 0.19 H new ATOM 0 HB3 PHE A 26 -7.562 -9.369 4.601 1.00 0.19 H new ATOM 0 HD1 PHE A 26 -8.704 -12.611 3.176 1.00 0.36 H new ATOM 0 HD2 PHE A 26 -6.431 -10.724 6.243 1.00 0.48 H new ATOM 0 HE1 PHE A 26 -7.702 -14.777 3.770 1.00 0.55 H new ATOM 0 HE2 PHE A 26 -5.433 -12.886 6.835 1.00 0.63 H new ATOM 0 HZ PHE A 26 -6.066 -14.915 5.601 1.00 0.66 H new ATOM 395 N ILE A 27 -10.675 -7.858 5.242 1.00 0.13 N ATOM 396 CA ILE A 27 -11.286 -6.630 4.729 1.00 0.14 C ATOM 397 C ILE A 27 -10.148 -5.735 4.240 1.00 0.14 C ATOM 398 O ILE A 27 -9.072 -5.774 4.809 1.00 0.16 O ATOM 399 CB ILE A 27 -12.050 -5.916 5.892 1.00 0.13 C ATOM 400 CG1 ILE A 27 -13.489 -5.732 5.525 1.00 0.10 C ATOM 401 CG2 ILE A 27 -11.462 -4.512 6.134 1.00 0.14 C ATOM 402 CD1 ILE A 27 -14.173 -7.075 5.749 1.00 0.07 C ATOM 0 H ILE A 27 -10.642 -7.949 6.257 1.00 0.13 H new ATOM 0 HA ILE A 27 -11.988 -6.842 3.922 1.00 0.14 H new ATOM 0 HB ILE A 27 -11.952 -6.535 6.784 1.00 0.13 H new ATOM 0 HG12 ILE A 27 -13.949 -4.957 6.138 1.00 0.10 H new ATOM 0 HG13 ILE A 27 -13.586 -5.417 4.486 1.00 0.10 H new ATOM 0 HG21 ILE A 27 -12.003 -4.026 6.946 1.00 0.14 H new ATOM 0 HG22 ILE A 27 -10.409 -4.600 6.401 1.00 0.14 H new ATOM 0 HG23 ILE A 27 -11.558 -3.916 5.226 1.00 0.14 H new ATOM 0 HD11 ILE A 27 -15.230 -6.992 5.494 1.00 0.07 H new ATOM 0 HD12 ILE A 27 -13.706 -7.831 5.118 1.00 0.07 H new ATOM 0 HD13 ILE A 27 -14.074 -7.364 6.795 1.00 0.07 H new ATOM 414 N HIS A 28 -10.369 -4.976 3.204 1.00 0.14 N ATOM 415 CA HIS A 28 -9.275 -4.094 2.723 1.00 0.17 C ATOM 416 C HIS A 28 -9.590 -2.700 3.174 1.00 0.17 C ATOM 417 O HIS A 28 -10.364 -2.003 2.566 1.00 0.18 O ATOM 418 CB HIS A 28 -9.181 -4.106 1.203 1.00 0.21 C ATOM 419 CG HIS A 28 -7.911 -3.344 0.804 1.00 0.26 C ATOM 420 ND1 HIS A 28 -7.832 -2.471 -0.114 1.00 0.35 N ATOM 421 CD2 HIS A 28 -6.638 -3.396 1.352 1.00 0.24 C ATOM 422 CE1 HIS A 28 -6.647 -1.988 -0.179 1.00 0.38 C ATOM 423 NE2 HIS A 28 -5.837 -2.527 0.717 1.00 0.32 N ATOM 0 H HIS A 28 -11.242 -4.929 2.679 1.00 0.14 H new ATOM 0 HA HIS A 28 -8.325 -4.447 3.124 1.00 0.17 H new ATOM 0 HB2 HIS A 28 -9.145 -5.130 0.831 1.00 0.21 H new ATOM 0 HB3 HIS A 28 -10.061 -3.638 0.762 1.00 0.21 H new ATOM 0 HD2 HIS A 28 -6.337 -4.039 2.166 1.00 0.24 H new ATOM 0 HE1 HIS A 28 -6.344 -1.228 -0.884 1.00 0.38 H new ATOM 0 HE2 HIS A 28 -4.850 -2.331 0.884 1.00 0.32 H new ATOM 431 N VAL A 29 -8.954 -2.317 4.218 1.00 0.17 N ATOM 432 CA VAL A 29 -9.201 -0.959 4.753 1.00 0.15 C ATOM 433 C VAL A 29 -8.737 0.103 3.773 1.00 0.17 C ATOM 434 O VAL A 29 -7.619 0.576 3.814 1.00 0.17 O ATOM 435 CB VAL A 29 -8.469 -0.800 6.091 1.00 0.15 C ATOM 436 CG1 VAL A 29 -9.046 0.422 6.804 1.00 0.14 C ATOM 437 CG2 VAL A 29 -8.692 -2.045 6.977 1.00 0.14 C ATOM 0 H VAL A 29 -8.273 -2.876 4.731 1.00 0.17 H new ATOM 0 HA VAL A 29 -10.273 -0.830 4.905 1.00 0.15 H new ATOM 0 HB VAL A 29 -7.400 -0.682 5.912 1.00 0.15 H new ATOM 0 HG11 VAL A 29 -8.541 0.557 7.760 1.00 0.14 H new ATOM 0 HG12 VAL A 29 -8.897 1.308 6.186 1.00 0.14 H new ATOM 0 HG13 VAL A 29 -10.112 0.274 6.974 1.00 0.14 H new ATOM 0 HG21 VAL A 29 -8.166 -1.917 7.923 1.00 0.14 H new ATOM 0 HG22 VAL A 29 -9.758 -2.169 7.168 1.00 0.14 H new ATOM 0 HG23 VAL A 29 -8.309 -2.929 6.466 1.00 0.14 H new ATOM 447 N MET A 30 -9.645 0.467 2.926 1.00 0.17 N ATOM 448 CA MET A 30 -9.347 1.495 1.898 1.00 0.16 C ATOM 449 C MET A 30 -9.387 2.904 2.476 1.00 0.10 C ATOM 450 O MET A 30 -8.710 3.786 1.983 1.00 0.16 O ATOM 451 CB MET A 30 -10.406 1.389 0.793 1.00 0.25 C ATOM 452 CG MET A 30 -9.751 1.664 -0.563 1.00 0.46 C ATOM 453 SD MET A 30 -8.887 0.287 -1.366 1.00 3.07 S ATOM 454 CE MET A 30 -10.341 -0.733 -1.722 1.00 1.68 C ATOM 0 H MET A 30 -10.594 0.094 2.899 1.00 0.17 H new ATOM 0 HA MET A 30 -8.343 1.317 1.513 1.00 0.16 H new ATOM 0 HB2 MET A 30 -10.855 0.396 0.798 1.00 0.25 H new ATOM 0 HB3 MET A 30 -11.209 2.103 0.973 1.00 0.25 H new ATOM 0 HG2 MET A 30 -10.524 2.020 -1.244 1.00 0.46 H new ATOM 0 HG3 MET A 30 -9.039 2.479 -0.434 1.00 0.46 H new ATOM 0 HE1 MET A 30 -10.106 -1.434 -2.523 1.00 1.68 H new ATOM 0 HE2 MET A 30 -10.625 -1.287 -0.827 1.00 1.68 H new ATOM 0 HE3 MET A 30 -11.168 -0.093 -2.030 1.00 1.68 H new ATOM 464 N ASP A 31 -10.166 3.114 3.505 1.00 0.12 N ATOM 465 CA ASP A 31 -10.210 4.482 4.069 1.00 0.25 C ATOM 466 C ASP A 31 -10.767 4.488 5.488 1.00 0.18 C ATOM 467 O ASP A 31 -11.933 4.747 5.710 1.00 0.29 O ATOM 468 CB ASP A 31 -11.090 5.357 3.158 1.00 0.40 C ATOM 469 CG ASP A 31 -10.520 6.778 3.122 1.00 0.66 C ATOM 470 OD1 ASP A 31 -9.378 6.892 2.711 1.00 0.49 O ATOM 471 OD2 ASP A 31 -11.261 7.668 3.507 1.00 1.33 O ATOM 0 H ASP A 31 -10.754 2.418 3.963 1.00 0.12 H new ATOM 0 HA ASP A 31 -9.195 4.876 4.116 1.00 0.25 H new ATOM 0 HB2 ASP A 31 -11.121 4.939 2.152 1.00 0.40 H new ATOM 0 HB3 ASP A 31 -12.115 5.373 3.528 1.00 0.40 H new ATOM 476 N ASN A 32 -9.919 4.195 6.428 1.00 0.33 N ATOM 477 CA ASN A 32 -10.389 4.182 7.828 1.00 0.48 C ATOM 478 C ASN A 32 -11.047 5.520 8.144 1.00 0.52 C ATOM 479 O ASN A 32 -10.372 6.474 8.479 1.00 0.59 O ATOM 480 CB ASN A 32 -9.174 3.995 8.743 1.00 0.70 C ATOM 481 CG ASN A 32 -8.050 4.931 8.290 1.00 0.68 C ATOM 482 OD1 ASN A 32 -8.152 5.600 7.282 1.00 0.63 O ATOM 483 ND2 ASN A 32 -6.962 5.009 9.007 1.00 0.76 N ATOM 0 H ASN A 32 -8.935 3.967 6.288 1.00 0.33 H new ATOM 0 HA ASN A 32 -11.106 3.375 7.979 1.00 0.48 H new ATOM 0 HB2 ASN A 32 -9.446 4.209 9.777 1.00 0.70 H new ATOM 0 HB3 ASN A 32 -8.836 2.959 8.710 1.00 0.70 H new ATOM 0 HD21 ASN A 32 -6.205 5.629 8.719 1.00 0.76 H new ATOM 0 HD22 ASN A 32 -6.869 4.450 9.855 1.00 0.76 H new ATOM 490 N SER A 33 -12.349 5.570 8.043 1.00 0.54 N ATOM 491 CA SER A 33 -13.049 6.844 8.333 1.00 0.60 C ATOM 492 C SER A 33 -13.580 6.876 9.754 1.00 0.57 C ATOM 493 O SER A 33 -12.940 7.386 10.652 1.00 0.77 O ATOM 494 CB SER A 33 -14.232 6.969 7.366 1.00 0.67 C ATOM 495 OG SER A 33 -13.628 7.214 6.105 1.00 1.00 O ATOM 0 H SER A 33 -12.948 4.790 7.775 1.00 0.54 H new ATOM 0 HA SER A 33 -12.344 7.666 8.213 1.00 0.60 H new ATOM 0 HB2 SER A 33 -14.831 6.059 7.350 1.00 0.67 H new ATOM 0 HB3 SER A 33 -14.897 7.783 7.654 1.00 0.67 H new ATOM 0 HG SER A 33 -13.132 6.418 5.820 1.00 1.00 H new ATOM 501 N ASP A 34 -14.742 6.325 9.930 1.00 0.46 N ATOM 502 CA ASP A 34 -15.339 6.312 11.282 1.00 0.40 C ATOM 503 C ASP A 34 -14.518 5.457 12.252 1.00 0.39 C ATOM 504 O ASP A 34 -13.740 4.621 11.847 1.00 0.40 O ATOM 505 CB ASP A 34 -16.733 5.684 11.189 1.00 0.43 C ATOM 506 CG ASP A 34 -17.770 6.780 10.938 1.00 0.47 C ATOM 507 OD1 ASP A 34 -17.546 7.536 10.008 1.00 0.51 O ATOM 508 OD2 ASP A 34 -18.728 6.801 11.694 1.00 0.47 O ATOM 0 H ASP A 34 -15.301 5.885 9.198 1.00 0.46 H new ATOM 0 HA ASP A 34 -15.371 7.338 11.648 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -16.760 4.951 10.383 1.00 0.43 H new ATOM 0 HB3 ASP A 34 -16.966 5.152 12.111 1.00 0.43 H new ATOM 513 N PRO A 35 -14.686 5.705 13.527 1.00 0.38 N ATOM 514 CA PRO A 35 -13.962 4.948 14.563 1.00 0.39 C ATOM 515 C PRO A 35 -14.421 3.488 14.605 1.00 0.30 C ATOM 516 O PRO A 35 -13.664 2.581 14.319 1.00 0.32 O ATOM 517 CB PRO A 35 -14.386 5.622 15.876 1.00 0.45 C ATOM 518 CG PRO A 35 -15.606 6.513 15.541 1.00 0.44 C ATOM 519 CD PRO A 35 -15.537 6.795 14.052 1.00 0.41 C ATOM 0 HA PRO A 35 -12.887 4.949 14.382 1.00 0.39 H new ATOM 0 HB2 PRO A 35 -14.645 4.877 16.628 1.00 0.45 H new ATOM 0 HB3 PRO A 35 -13.571 6.219 16.286 1.00 0.45 H new ATOM 0 HG2 PRO A 35 -16.537 6.008 15.798 1.00 0.44 H new ATOM 0 HG3 PRO A 35 -15.578 7.440 16.113 1.00 0.44 H new ATOM 0 HD2 PRO A 35 -16.527 6.785 13.596 1.00 0.41 H new ATOM 0 HD3 PRO A 35 -15.103 7.774 13.850 1.00 0.41 H new ATOM 527 N ASN A 36 -15.666 3.300 14.970 1.00 0.25 N ATOM 528 CA ASN A 36 -16.221 1.921 15.050 1.00 0.14 C ATOM 529 C ASN A 36 -16.666 1.421 13.679 1.00 0.14 C ATOM 530 O ASN A 36 -17.145 0.313 13.549 1.00 0.14 O ATOM 531 CB ASN A 36 -17.445 1.956 15.977 1.00 0.18 C ATOM 532 CG ASN A 36 -18.174 0.614 15.908 1.00 0.27 C ATOM 533 OD1 ASN A 36 -19.379 0.556 15.754 1.00 0.63 O ATOM 534 ND2 ASN A 36 -17.482 -0.488 16.014 1.00 0.27 N ATOM 0 H ASN A 36 -16.319 4.045 15.215 1.00 0.25 H new ATOM 0 HA ASN A 36 -15.449 1.250 15.426 1.00 0.14 H new ATOM 0 HB2 ASN A 36 -17.133 2.161 17.001 1.00 0.18 H new ATOM 0 HB3 ASN A 36 -18.116 2.762 15.681 1.00 0.18 H new ATOM 0 HD21 ASN A 36 -17.952 -1.392 15.968 1.00 0.27 H new ATOM 0 HD22 ASN A 36 -16.471 -0.445 16.143 1.00 0.27 H new ATOM 541 N TRP A 37 -16.498 2.250 12.688 1.00 0.14 N ATOM 542 CA TRP A 37 -16.896 1.857 11.326 1.00 0.14 C ATOM 543 C TRP A 37 -15.815 2.297 10.359 1.00 0.17 C ATOM 544 O TRP A 37 -15.153 3.283 10.582 1.00 0.33 O ATOM 545 CB TRP A 37 -18.217 2.538 10.977 1.00 0.22 C ATOM 546 CG TRP A 37 -19.342 1.673 11.538 1.00 0.23 C ATOM 547 CD1 TRP A 37 -19.668 1.629 12.833 1.00 0.27 C ATOM 548 CD2 TRP A 37 -20.117 0.847 10.841 1.00 0.22 C ATOM 549 NE1 TRP A 37 -20.670 0.751 12.879 1.00 0.28 N ATOM 550 CE2 TRP A 37 -21.014 0.216 11.685 1.00 0.26 C ATOM 551 CE3 TRP A 37 -20.111 0.543 9.497 1.00 0.19 C ATOM 552 CZ2 TRP A 37 -21.905 -0.709 11.186 1.00 0.26 C ATOM 553 CZ3 TRP A 37 -21.004 -0.391 8.999 1.00 0.19 C ATOM 554 CH2 TRP A 37 -21.900 -1.012 9.844 1.00 0.23 C ATOM 0 H TRP A 37 -16.100 3.185 12.772 1.00 0.14 H new ATOM 0 HA TRP A 37 -17.023 0.776 11.263 1.00 0.14 H new ATOM 0 HB2 TRP A 37 -18.256 3.541 11.403 1.00 0.22 H new ATOM 0 HB3 TRP A 37 -18.319 2.646 9.897 1.00 0.22 H new ATOM 0 HD1 TRP A 37 -19.224 2.177 13.651 1.00 0.27 H new ATOM 0 HE1 TRP A 37 -21.142 0.502 13.748 1.00 0.28 H new ATOM 0 HE3 TRP A 37 -19.412 1.032 8.834 1.00 0.19 H new ATOM 0 HZ2 TRP A 37 -22.606 -1.196 11.848 1.00 0.26 H new ATOM 0 HZ3 TRP A 37 -20.999 -0.634 7.947 1.00 0.19 H new ATOM 0 HH2 TRP A 37 -22.598 -1.737 9.452 1.00 0.23 H new ATOM 565 N TRP A 38 -15.655 1.562 9.312 1.00 0.08 N ATOM 566 CA TRP A 38 -14.607 1.931 8.320 1.00 0.12 C ATOM 567 C TRP A 38 -15.030 1.625 6.888 1.00 0.16 C ATOM 568 O TRP A 38 -16.020 0.966 6.657 1.00 0.30 O ATOM 569 CB TRP A 38 -13.374 1.090 8.629 1.00 0.12 C ATOM 570 CG TRP A 38 -12.441 1.754 9.670 1.00 0.17 C ATOM 571 CD1 TRP A 38 -12.444 3.046 10.093 1.00 0.29 C ATOM 572 CD2 TRP A 38 -11.441 1.115 10.242 1.00 0.25 C ATOM 573 NE1 TRP A 38 -11.400 3.103 10.926 1.00 0.44 N ATOM 574 CE2 TRP A 38 -10.715 1.942 11.072 1.00 0.43 C ATOM 575 CE3 TRP A 38 -11.101 -0.208 10.095 1.00 0.18 C ATOM 576 CZ2 TRP A 38 -9.630 1.435 11.762 1.00 0.52 C ATOM 577 CZ3 TRP A 38 -10.017 -0.716 10.781 1.00 0.27 C ATOM 578 CH2 TRP A 38 -9.281 0.105 11.615 1.00 0.43 C ATOM 0 H TRP A 38 -16.195 0.725 9.092 1.00 0.08 H new ATOM 0 HA TRP A 38 -14.423 3.003 8.396 1.00 0.12 H new ATOM 0 HB2 TRP A 38 -13.689 0.115 9.000 1.00 0.12 H new ATOM 0 HB3 TRP A 38 -12.818 0.917 7.708 1.00 0.12 H new ATOM 0 HD1 TRP A 38 -13.127 3.837 9.821 1.00 0.29 H new ATOM 0 HE1 TRP A 38 -11.138 3.958 11.416 1.00 0.44 H new ATOM 0 HE3 TRP A 38 -11.680 -0.848 9.445 1.00 0.18 H new ATOM 0 HZ2 TRP A 38 -9.056 2.076 12.415 1.00 0.52 H new ATOM 0 HZ3 TRP A 38 -9.744 -1.755 10.667 1.00 0.27 H new ATOM 0 HH2 TRP A 38 -8.433 -0.293 12.152 1.00 0.43 H new ATOM 589 N LYS A 39 -14.248 2.119 5.956 1.00 0.12 N ATOM 590 CA LYS A 39 -14.550 1.889 4.524 1.00 0.16 C ATOM 591 C LYS A 39 -13.488 0.942 3.997 1.00 0.15 C ATOM 592 O LYS A 39 -12.311 1.226 4.096 1.00 0.15 O ATOM 593 CB LYS A 39 -14.491 3.258 3.805 1.00 0.21 C ATOM 594 CG LYS A 39 -14.062 3.123 2.329 1.00 0.56 C ATOM 595 CD LYS A 39 -15.063 2.248 1.560 1.00 1.71 C ATOM 596 CE LYS A 39 -16.455 2.882 1.591 1.00 0.78 C ATOM 597 NZ LYS A 39 -16.368 4.371 1.612 1.00 1.44 N ATOM 0 H LYS A 39 -13.411 2.673 6.136 1.00 0.12 H new ATOM 0 HA LYS A 39 -15.536 1.454 4.362 1.00 0.16 H new ATOM 0 HB2 LYS A 39 -15.470 3.735 3.855 1.00 0.21 H new ATOM 0 HB3 LYS A 39 -13.791 3.911 4.327 1.00 0.21 H new ATOM 0 HG2 LYS A 39 -14.003 4.109 1.869 1.00 0.56 H new ATOM 0 HG3 LYS A 39 -13.066 2.684 2.272 1.00 0.56 H new ATOM 0 HD2 LYS A 39 -14.734 2.128 0.528 1.00 1.71 H new ATOM 0 HD3 LYS A 39 -15.100 1.252 2.001 1.00 1.71 H new ATOM 0 HE2 LYS A 39 -17.024 2.560 0.719 1.00 0.78 H new ATOM 0 HE3 LYS A 39 -16.997 2.534 2.471 1.00 0.78 H new ATOM 0 HZ1 LYS A 39 -17.278 4.776 1.313 1.00 1.44 H new ATOM 0 HZ2 LYS A 39 -16.146 4.692 2.576 1.00 1.44 H new ATOM 0 HZ3 LYS A 39 -15.619 4.684 0.962 1.00 1.44 H new ATOM 611 N GLY A 40 -13.900 -0.162 3.449 1.00 0.14 N ATOM 612 CA GLY A 40 -12.902 -1.095 2.939 1.00 0.15 C ATOM 613 C GLY A 40 -13.512 -1.920 1.845 1.00 0.16 C ATOM 614 O GLY A 40 -14.404 -1.479 1.148 1.00 0.16 O ATOM 0 H GLY A 40 -14.874 -0.444 3.339 1.00 0.14 H new ATOM 0 HA2 GLY A 40 -12.037 -0.550 2.561 1.00 0.15 H new ATOM 0 HA3 GLY A 40 -12.546 -1.740 3.742 1.00 0.15 H new ATOM 618 N ALA A 41 -13.032 -3.104 1.712 1.00 0.15 N ATOM 619 CA ALA A 41 -13.585 -3.953 0.662 1.00 0.17 C ATOM 620 C ALA A 41 -13.219 -5.416 0.846 1.00 0.15 C ATOM 621 O ALA A 41 -12.445 -5.768 1.713 1.00 0.17 O ATOM 622 CB ALA A 41 -13.005 -3.433 -0.638 1.00 0.21 C ATOM 0 H ALA A 41 -12.290 -3.515 2.278 1.00 0.15 H new ATOM 0 HA ALA A 41 -14.674 -3.912 0.681 1.00 0.17 H new ATOM 0 HB1 ALA A 41 -13.382 -4.029 -1.469 1.00 0.21 H new ATOM 0 HB2 ALA A 41 -13.298 -2.392 -0.776 1.00 0.21 H new ATOM 0 HB3 ALA A 41 -11.918 -3.503 -0.605 1.00 0.21 H new ATOM 628 N CYS A 42 -13.797 -6.246 0.026 1.00 0.13 N ATOM 629 CA CYS A 42 -13.494 -7.694 0.142 1.00 0.13 C ATOM 630 C CYS A 42 -14.057 -8.478 -1.037 1.00 0.13 C ATOM 631 O CYS A 42 -13.439 -8.563 -2.079 1.00 0.31 O ATOM 632 CB CYS A 42 -14.154 -8.208 1.418 1.00 0.15 C ATOM 633 SG CYS A 42 -14.206 -10.000 1.668 1.00 0.14 S ATOM 0 H CYS A 42 -14.456 -5.988 -0.709 1.00 0.13 H new ATOM 0 HA CYS A 42 -12.412 -7.828 0.159 1.00 0.13 H new ATOM 0 HB2 CYS A 42 -13.634 -7.765 2.268 1.00 0.15 H new ATOM 0 HB3 CYS A 42 -15.178 -7.835 1.441 1.00 0.15 H new ATOM 0 HG CYS A 42 -15.408 -10.436 1.435 1.00 0.14 H new ATOM 639 N HIS A 43 -15.222 -9.040 -0.844 1.00 0.12 N ATOM 640 CA HIS A 43 -15.852 -9.827 -1.937 1.00 0.09 C ATOM 641 C HIS A 43 -16.041 -8.982 -3.193 1.00 0.10 C ATOM 642 O HIS A 43 -17.132 -8.541 -3.492 1.00 0.23 O ATOM 643 CB HIS A 43 -17.224 -10.320 -1.459 1.00 0.19 C ATOM 644 CG HIS A 43 -17.933 -9.202 -0.691 1.00 0.23 C ATOM 645 ND1 HIS A 43 -18.858 -8.472 -1.157 1.00 0.35 N ATOM 646 CD2 HIS A 43 -17.749 -8.758 0.606 1.00 0.24 C ATOM 647 CE1 HIS A 43 -19.255 -7.629 -0.281 1.00 0.37 C ATOM 648 NE2 HIS A 43 -18.599 -7.751 0.862 1.00 0.28 N ATOM 0 H HIS A 43 -15.760 -8.987 0.021 1.00 0.12 H new ATOM 0 HA HIS A 43 -15.199 -10.664 -2.182 1.00 0.09 H new ATOM 0 HB2 HIS A 43 -17.828 -10.628 -2.312 1.00 0.19 H new ATOM 0 HB3 HIS A 43 -17.105 -11.195 -0.820 1.00 0.19 H new ATOM 0 HD1 HIS A 43 -19.235 -8.547 -2.102 1.00 0.35 H new ATOM 0 HD2 HIS A 43 -17.031 -9.160 1.306 1.00 0.24 H new ATOM 0 HE1 HIS A 43 -20.035 -6.902 -0.454 1.00 0.37 H new ATOM 656 N GLY A 44 -14.965 -8.789 -3.904 1.00 0.10 N ATOM 657 CA GLY A 44 -15.024 -7.978 -5.153 1.00 0.17 C ATOM 658 C GLY A 44 -15.957 -6.773 -5.004 1.00 0.19 C ATOM 659 O GLY A 44 -16.443 -6.248 -5.985 1.00 0.28 O ATOM 0 H GLY A 44 -14.043 -9.160 -3.673 1.00 0.10 H new ATOM 0 HA2 GLY A 44 -14.023 -7.633 -5.410 1.00 0.17 H new ATOM 0 HA3 GLY A 44 -15.367 -8.604 -5.977 1.00 0.17 H new ATOM 663 N GLN A 45 -16.190 -6.351 -3.787 1.00 0.13 N ATOM 664 CA GLN A 45 -17.092 -5.181 -3.590 1.00 0.16 C ATOM 665 C GLN A 45 -16.654 -4.345 -2.392 1.00 0.11 C ATOM 666 O GLN A 45 -16.311 -4.879 -1.360 1.00 0.19 O ATOM 667 CB GLN A 45 -18.513 -5.703 -3.296 1.00 0.22 C ATOM 668 CG GLN A 45 -19.257 -6.052 -4.598 1.00 1.02 C ATOM 669 CD GLN A 45 -20.584 -5.289 -4.634 1.00 0.39 C ATOM 670 OE1 GLN A 45 -20.615 -4.075 -4.670 1.00 2.68 O ATOM 671 NE2 GLN A 45 -21.702 -5.964 -4.624 1.00 1.02 N ATOM 0 H GLN A 45 -15.802 -6.759 -2.936 1.00 0.13 H new ATOM 0 HA GLN A 45 -17.061 -4.567 -4.490 1.00 0.16 H new ATOM 0 HB2 GLN A 45 -18.455 -6.586 -2.659 1.00 0.22 H new ATOM 0 HB3 GLN A 45 -19.074 -4.949 -2.744 1.00 0.22 H new ATOM 0 HG2 GLN A 45 -18.647 -5.788 -5.462 1.00 1.02 H new ATOM 0 HG3 GLN A 45 -19.438 -7.125 -4.652 1.00 1.02 H new ATOM 0 HE21 GLN A 45 -21.682 -6.983 -4.594 1.00 1.02 H new ATOM 0 HE22 GLN A 45 -22.595 -5.472 -4.646 1.00 1.02 H new ATOM 680 N THR A 46 -16.658 -3.046 -2.559 1.00 0.04 N ATOM 681 CA THR A 46 -16.253 -2.164 -1.444 1.00 0.10 C ATOM 682 C THR A 46 -17.469 -1.827 -0.592 1.00 0.11 C ATOM 683 O THR A 46 -18.566 -2.267 -0.878 1.00 0.17 O ATOM 684 CB THR A 46 -15.747 -0.852 -2.018 1.00 0.11 C ATOM 685 OG1 THR A 46 -16.586 -0.567 -3.122 1.00 0.15 O ATOM 686 CG2 THR A 46 -14.355 -0.991 -2.615 1.00 0.11 C ATOM 0 H THR A 46 -16.925 -2.568 -3.420 1.00 0.04 H new ATOM 0 HA THR A 46 -15.489 -2.669 -0.852 1.00 0.10 H new ATOM 0 HB THR A 46 -15.736 -0.102 -1.227 1.00 0.11 H new ATOM 0 HG1 THR A 46 -16.307 0.276 -3.536 1.00 0.15 H new ATOM 0 HG21 THR A 46 -14.032 -0.029 -3.014 1.00 0.11 H new ATOM 0 HG22 THR A 46 -13.658 -1.315 -1.842 1.00 0.11 H new ATOM 0 HG23 THR A 46 -14.375 -1.728 -3.418 1.00 0.11 H new ATOM 694 N GLY A 47 -17.265 -1.044 0.428 1.00 0.12 N ATOM 695 CA GLY A 47 -18.427 -0.680 1.295 1.00 0.11 C ATOM 696 C GLY A 47 -17.994 -0.363 2.727 1.00 0.09 C ATOM 697 O GLY A 47 -16.818 -0.300 3.031 1.00 0.13 O ATOM 0 H GLY A 47 -16.366 -0.645 0.699 1.00 0.12 H new ATOM 0 HA2 GLY A 47 -18.939 0.184 0.871 1.00 0.11 H new ATOM 0 HA3 GLY A 47 -19.143 -1.502 1.306 1.00 0.11 H new ATOM 701 N MET A 48 -18.971 -0.177 3.574 1.00 0.12 N ATOM 702 CA MET A 48 -18.681 0.139 4.993 1.00 0.13 C ATOM 703 C MET A 48 -18.910 -1.081 5.874 1.00 0.14 C ATOM 704 O MET A 48 -19.841 -1.832 5.669 1.00 0.19 O ATOM 705 CB MET A 48 -19.644 1.245 5.430 1.00 0.18 C ATOM 706 CG MET A 48 -19.492 2.441 4.487 1.00 0.17 C ATOM 707 SD MET A 48 -20.135 4.034 5.051 1.00 0.28 S ATOM 708 CE MET A 48 -19.027 4.233 6.470 1.00 0.36 C ATOM 0 H MET A 48 -19.962 -0.232 3.338 1.00 0.12 H new ATOM 0 HA MET A 48 -17.641 0.450 5.092 1.00 0.13 H new ATOM 0 HB2 MET A 48 -20.671 0.879 5.411 1.00 0.18 H new ATOM 0 HB3 MET A 48 -19.431 1.545 6.456 1.00 0.18 H new ATOM 0 HG2 MET A 48 -18.431 2.565 4.268 1.00 0.17 H new ATOM 0 HG3 MET A 48 -19.985 2.193 3.547 1.00 0.17 H new ATOM 0 HE1 MET A 48 -18.922 5.292 6.704 1.00 0.36 H new ATOM 0 HE2 MET A 48 -19.442 3.710 7.332 1.00 0.36 H new ATOM 0 HE3 MET A 48 -18.049 3.816 6.229 1.00 0.36 H new ATOM 718 N PHE A 49 -18.051 -1.255 6.838 1.00 0.10 N ATOM 719 CA PHE A 49 -18.197 -2.416 7.746 1.00 0.13 C ATOM 720 C PHE A 49 -17.743 -2.032 9.158 1.00 0.10 C ATOM 721 O PHE A 49 -16.825 -1.249 9.305 1.00 0.08 O ATOM 722 CB PHE A 49 -17.283 -3.543 7.250 1.00 0.13 C ATOM 723 CG PHE A 49 -15.832 -3.062 7.270 1.00 0.10 C ATOM 724 CD1 PHE A 49 -15.412 -2.069 6.407 1.00 0.08 C ATOM 725 CD2 PHE A 49 -14.936 -3.553 8.205 1.00 0.13 C ATOM 726 CE1 PHE A 49 -14.134 -1.575 6.492 1.00 0.08 C ATOM 727 CE2 PHE A 49 -13.679 -3.046 8.282 1.00 0.14 C ATOM 728 CZ PHE A 49 -13.272 -2.071 7.433 1.00 0.10 C ATOM 0 H PHE A 49 -17.258 -0.644 7.033 1.00 0.10 H new ATOM 0 HA PHE A 49 -19.240 -2.731 7.762 1.00 0.13 H new ATOM 0 HB2 PHE A 49 -17.395 -4.423 7.883 1.00 0.13 H new ATOM 0 HB3 PHE A 49 -17.566 -3.839 6.240 1.00 0.13 H new ATOM 0 HD1 PHE A 49 -16.091 -1.680 5.663 1.00 0.08 H new ATOM 0 HD2 PHE A 49 -15.239 -4.343 8.876 1.00 0.13 H new ATOM 0 HE1 PHE A 49 -13.809 -0.796 5.818 1.00 0.08 H new ATOM 0 HE2 PHE A 49 -12.996 -3.424 9.028 1.00 0.14 H new ATOM 0 HZ PHE A 49 -12.266 -1.685 7.499 1.00 0.10 H new ATOM 738 N PRO A 50 -18.368 -2.575 10.183 1.00 0.11 N ATOM 739 CA PRO A 50 -17.966 -2.239 11.549 1.00 0.09 C ATOM 740 C PRO A 50 -16.483 -2.542 11.749 1.00 0.06 C ATOM 741 O PRO A 50 -16.023 -3.625 11.446 1.00 0.21 O ATOM 742 CB PRO A 50 -18.822 -3.143 12.446 1.00 0.10 C ATOM 743 CG PRO A 50 -19.843 -3.871 11.535 1.00 0.14 C ATOM 744 CD PRO A 50 -19.484 -3.540 10.084 1.00 0.14 C ATOM 0 HA PRO A 50 -18.110 -1.183 11.776 1.00 0.09 H new ATOM 0 HB2 PRO A 50 -18.196 -3.863 12.973 1.00 0.10 H new ATOM 0 HB3 PRO A 50 -19.337 -2.553 13.204 1.00 0.10 H new ATOM 0 HG2 PRO A 50 -19.807 -4.947 11.703 1.00 0.14 H new ATOM 0 HG3 PRO A 50 -20.859 -3.547 11.762 1.00 0.14 H new ATOM 0 HD2 PRO A 50 -19.187 -4.434 9.536 1.00 0.14 H new ATOM 0 HD3 PRO A 50 -20.334 -3.109 9.554 1.00 0.14 H new ATOM 752 N ARG A 51 -15.767 -1.579 12.249 1.00 0.11 N ATOM 753 CA ARG A 51 -14.315 -1.791 12.472 1.00 0.19 C ATOM 754 C ARG A 51 -14.057 -2.857 13.538 1.00 0.22 C ATOM 755 O ARG A 51 -13.068 -3.552 13.487 1.00 0.41 O ATOM 756 CB ARG A 51 -13.713 -0.471 12.971 1.00 0.32 C ATOM 757 CG ARG A 51 -12.192 -0.616 13.067 1.00 0.61 C ATOM 758 CD ARG A 51 -11.764 -0.752 14.524 1.00 0.71 C ATOM 759 NE ARG A 51 -10.313 -1.097 14.554 1.00 2.36 N ATOM 760 CZ ARG A 51 -9.799 -1.640 15.622 1.00 2.13 C ATOM 761 NH1 ARG A 51 -10.536 -1.760 16.690 1.00 1.74 N ATOM 762 NH2 ARG A 51 -8.562 -2.056 15.580 1.00 2.55 N ATOM 0 H ARG A 51 -16.122 -0.659 12.512 1.00 0.11 H new ATOM 0 HA ARG A 51 -13.867 -2.120 11.535 1.00 0.19 H new ATOM 0 HB2 ARG A 51 -13.971 0.340 12.290 1.00 0.32 H new ATOM 0 HB3 ARG A 51 -14.128 -0.214 13.945 1.00 0.32 H new ATOM 0 HG2 ARG A 51 -11.867 -1.490 12.502 1.00 0.61 H new ATOM 0 HG3 ARG A 51 -11.708 0.252 12.618 1.00 0.61 H new ATOM 0 HD2 ARG A 51 -11.944 0.179 15.062 1.00 0.71 H new ATOM 0 HD3 ARG A 51 -12.349 -1.526 15.021 1.00 0.71 H new ATOM 0 HE ARG A 51 -9.725 -0.909 13.742 1.00 2.36 H new ATOM 0 HH11 ARG A 51 -11.502 -1.431 16.683 1.00 1.74 H new ATOM 0 HH12 ARG A 51 -10.147 -2.183 17.533 1.00 1.74 H new ATOM 0 HH21 ARG A 51 -8.018 -1.953 14.723 1.00 2.55 H new ATOM 0 HH22 ARG A 51 -8.140 -2.484 16.404 1.00 2.55 H new ATOM 776 N ASN A 52 -14.944 -2.969 14.489 1.00 0.14 N ATOM 777 CA ASN A 52 -14.733 -3.992 15.549 1.00 0.15 C ATOM 778 C ASN A 52 -15.078 -5.389 15.068 1.00 0.10 C ATOM 779 O ASN A 52 -15.035 -6.335 15.830 1.00 0.14 O ATOM 780 CB ASN A 52 -15.626 -3.646 16.745 1.00 0.16 C ATOM 781 CG ASN A 52 -15.032 -4.247 18.020 1.00 0.77 C ATOM 782 OD1 ASN A 52 -13.837 -4.427 18.138 1.00 2.00 O ATOM 783 ND2 ASN A 52 -15.833 -4.568 18.999 1.00 1.76 N ATOM 0 H ASN A 52 -15.791 -2.407 14.577 1.00 0.14 H new ATOM 0 HA ASN A 52 -13.678 -3.984 15.825 1.00 0.15 H new ATOM 0 HB2 ASN A 52 -15.712 -2.564 16.847 1.00 0.16 H new ATOM 0 HB3 ASN A 52 -16.633 -4.032 16.584 1.00 0.16 H new ATOM 0 HD21 ASN A 52 -15.454 -4.968 19.858 1.00 1.76 H new ATOM 0 HD22 ASN A 52 -16.838 -4.419 18.906 1.00 1.76 H new ATOM 790 N TYR A 53 -15.408 -5.494 13.818 1.00 0.05 N ATOM 791 CA TYR A 53 -15.758 -6.827 13.266 1.00 0.04 C ATOM 792 C TYR A 53 -14.578 -7.376 12.486 1.00 0.07 C ATOM 793 O TYR A 53 -14.696 -8.343 11.761 1.00 0.16 O ATOM 794 CB TYR A 53 -16.963 -6.686 12.339 1.00 0.08 C ATOM 795 CG TYR A 53 -18.225 -7.059 13.110 1.00 0.17 C ATOM 796 CD1 TYR A 53 -18.614 -6.337 14.220 1.00 0.20 C ATOM 797 CD2 TYR A 53 -18.998 -8.118 12.696 1.00 0.27 C ATOM 798 CE1 TYR A 53 -19.764 -6.673 14.902 1.00 0.30 C ATOM 799 CE2 TYR A 53 -20.144 -8.453 13.374 1.00 0.36 C ATOM 800 CZ TYR A 53 -20.540 -7.735 14.483 1.00 0.37 C ATOM 801 OH TYR A 53 -21.688 -8.079 15.169 1.00 0.46 O ATOM 0 H TYR A 53 -15.451 -4.720 13.156 1.00 0.05 H new ATOM 0 HA TYR A 53 -16.002 -7.510 14.080 1.00 0.04 H new ATOM 0 HB2 TYR A 53 -17.036 -5.664 11.968 1.00 0.08 H new ATOM 0 HB3 TYR A 53 -16.847 -7.333 11.469 1.00 0.08 H new ATOM 0 HD1 TYR A 53 -18.014 -5.504 14.556 1.00 0.20 H new ATOM 0 HD2 TYR A 53 -18.701 -8.691 11.830 1.00 0.27 H new ATOM 0 HE1 TYR A 53 -20.060 -6.102 15.770 1.00 0.30 H new ATOM 0 HE2 TYR A 53 -20.741 -9.287 13.036 1.00 0.36 H new ATOM 0 HH TYR A 53 -22.110 -8.849 14.734 1.00 0.46 H new ATOM 811 N VAL A 54 -13.463 -6.715 12.641 1.00 0.03 N ATOM 812 CA VAL A 54 -12.229 -7.150 11.935 1.00 0.05 C ATOM 813 C VAL A 54 -11.045 -7.002 12.870 1.00 0.06 C ATOM 814 O VAL A 54 -11.177 -6.474 13.956 1.00 0.09 O ATOM 815 CB VAL A 54 -11.961 -6.266 10.720 1.00 0.05 C ATOM 816 CG1 VAL A 54 -12.984 -6.561 9.617 1.00 0.07 C ATOM 817 CG2 VAL A 54 -12.016 -4.791 11.109 1.00 0.06 C ATOM 0 H VAL A 54 -13.356 -5.889 13.230 1.00 0.03 H new ATOM 0 HA VAL A 54 -12.364 -8.185 11.620 1.00 0.05 H new ATOM 0 HB VAL A 54 -10.962 -6.487 10.343 1.00 0.05 H new ATOM 0 HG11 VAL A 54 -12.783 -5.925 8.755 1.00 0.07 H new ATOM 0 HG12 VAL A 54 -12.908 -7.607 9.321 1.00 0.07 H new ATOM 0 HG13 VAL A 54 -13.989 -6.361 9.990 1.00 0.07 H new ATOM 0 HG21 VAL A 54 -11.823 -4.176 10.230 1.00 0.06 H new ATOM 0 HG22 VAL A 54 -13.003 -4.556 11.506 1.00 0.06 H new ATOM 0 HG23 VAL A 54 -11.261 -4.587 11.868 1.00 0.06 H new ATOM 827 N THR A 55 -9.916 -7.461 12.441 1.00 0.06 N ATOM 828 CA THR A 55 -8.729 -7.339 13.309 1.00 0.10 C ATOM 829 C THR A 55 -7.467 -7.296 12.441 1.00 0.12 C ATOM 830 O THR A 55 -7.423 -7.919 11.398 1.00 0.11 O ATOM 831 CB THR A 55 -8.713 -8.574 14.196 1.00 0.14 C ATOM 832 OG1 THR A 55 -7.350 -8.848 14.463 1.00 0.15 O ATOM 833 CG2 THR A 55 -9.216 -9.772 13.397 1.00 0.17 C ATOM 0 H THR A 55 -9.763 -7.910 11.538 1.00 0.06 H new ATOM 0 HA THR A 55 -8.760 -6.429 13.909 1.00 0.10 H new ATOM 0 HB THR A 55 -9.318 -8.412 15.088 1.00 0.14 H new ATOM 0 HG1 THR A 55 -7.282 -9.640 15.036 1.00 0.15 H new ATOM 0 HG21 THR A 55 -9.207 -10.660 14.028 1.00 0.17 H new ATOM 0 HG22 THR A 55 -10.233 -9.580 13.055 1.00 0.17 H new ATOM 0 HG23 THR A 55 -8.568 -9.933 12.535 1.00 0.17 H new ATOM 841 N PRO A 56 -6.454 -6.567 12.865 1.00 0.17 N ATOM 842 CA PRO A 56 -5.218 -6.483 12.081 1.00 0.20 C ATOM 843 C PRO A 56 -4.603 -7.864 11.880 1.00 0.26 C ATOM 844 O PRO A 56 -4.818 -8.765 12.667 1.00 0.29 O ATOM 845 CB PRO A 56 -4.277 -5.606 12.922 1.00 0.24 C ATOM 846 CG PRO A 56 -4.990 -5.303 14.262 1.00 0.25 C ATOM 847 CD PRO A 56 -6.435 -5.803 14.131 1.00 0.20 C ATOM 0 HA PRO A 56 -5.398 -6.073 11.087 1.00 0.20 H new ATOM 0 HB2 PRO A 56 -3.332 -6.119 13.099 1.00 0.24 H new ATOM 0 HB3 PRO A 56 -4.043 -4.681 12.395 1.00 0.24 H new ATOM 0 HG2 PRO A 56 -4.484 -5.802 15.088 1.00 0.25 H new ATOM 0 HG3 PRO A 56 -4.971 -4.234 14.475 1.00 0.25 H new ATOM 0 HD2 PRO A 56 -6.715 -6.431 14.977 1.00 0.20 H new ATOM 0 HD3 PRO A 56 -7.140 -4.973 14.103 1.00 0.20 H new ATOM 855 N VAL A 57 -3.851 -8.001 10.829 1.00 0.29 N ATOM 856 CA VAL A 57 -3.214 -9.313 10.560 1.00 0.37 C ATOM 857 C VAL A 57 -2.034 -9.531 11.501 1.00 0.85 C ATOM 858 O VAL A 57 -0.913 -9.177 11.192 1.00 1.27 O ATOM 859 CB VAL A 57 -2.710 -9.300 9.113 1.00 0.66 C ATOM 860 CG1 VAL A 57 -2.045 -10.639 8.790 1.00 1.26 C ATOM 861 CG2 VAL A 57 -3.902 -9.085 8.177 1.00 0.62 C ATOM 0 H VAL A 57 -3.651 -7.267 10.149 1.00 0.29 H new ATOM 0 HA VAL A 57 -3.934 -10.116 10.716 1.00 0.37 H new ATOM 0 HB VAL A 57 -1.984 -8.498 8.982 1.00 0.66 H new ATOM 0 HG11 VAL A 57 -1.687 -10.628 7.761 1.00 1.26 H new ATOM 0 HG12 VAL A 57 -1.204 -10.800 9.465 1.00 1.26 H new ATOM 0 HG13 VAL A 57 -2.769 -11.444 8.914 1.00 1.26 H new ATOM 0 HG21 VAL A 57 -3.556 -9.074 7.144 1.00 0.62 H new ATOM 0 HG22 VAL A 57 -4.620 -9.894 8.310 1.00 0.62 H new ATOM 0 HG23 VAL A 57 -4.380 -8.134 8.410 1.00 0.62 H new ATOM 871 N ASN A 58 -2.312 -10.111 12.637 1.00 3.06 N ATOM 872 CA ASN A 58 -1.222 -10.361 13.613 1.00 3.71 C ATOM 873 C ASN A 58 -0.410 -11.594 13.225 1.00 4.10 C ATOM 874 O ASN A 58 -0.633 -12.193 12.192 1.00 4.98 O ATOM 875 CB ASN A 58 -1.850 -10.599 14.991 1.00 6.64 C ATOM 876 CG ASN A 58 -3.006 -11.593 14.858 1.00 8.23 C ATOM 877 OD1 ASN A 58 -2.803 -12.783 14.718 1.00 9.85 O ATOM 878 ND2 ASN A 58 -4.232 -11.148 14.897 1.00 8.02 N ATOM 0 H ASN A 58 -3.240 -10.419 12.927 1.00 3.06 H new ATOM 0 HA ASN A 58 -0.557 -9.498 13.627 1.00 3.71 H new ATOM 0 HB2 ASN A 58 -1.101 -10.986 15.682 1.00 6.64 H new ATOM 0 HB3 ASN A 58 -2.211 -9.658 15.406 1.00 6.64 H new ATOM 0 HD21 ASN A 58 -5.013 -11.798 14.810 1.00 8.02 H new ATOM 0 HD22 ASN A 58 -4.409 -10.150 15.014 1.00 8.02 H new ATOM 885 N ARG A 59 0.517 -11.943 14.071 1.00 4.60 N ATOM 886 CA ARG A 59 1.367 -13.129 13.793 1.00 6.08 C ATOM 887 C ARG A 59 0.544 -14.414 13.823 1.00 8.26 C ATOM 888 O ARG A 59 0.824 -15.258 12.989 1.00 10.17 O ATOM 889 CB ARG A 59 2.443 -13.197 14.883 1.00 5.13 C ATOM 890 CG ARG A 59 3.597 -14.082 14.411 1.00 7.13 C ATOM 891 CD ARG A 59 4.632 -14.185 15.534 1.00 6.43 C ATOM 892 NE ARG A 59 4.457 -15.484 16.240 1.00 7.25 N ATOM 893 CZ ARG A 59 4.155 -15.488 17.508 1.00 7.90 C ATOM 894 NH1 ARG A 59 4.948 -14.876 18.345 1.00 8.24 N ATOM 895 NH2 ARG A 59 3.069 -16.099 17.897 1.00 8.68 N ATOM 896 OXT ARG A 59 -0.321 -14.481 14.681 1.00 8.49 O ATOM 0 H ARG A 59 0.722 -11.457 14.944 1.00 4.60 H new ATOM 0 HA ARG A 59 1.810 -13.034 12.801 1.00 6.08 H new ATOM 0 HB2 ARG A 59 2.809 -12.196 15.110 1.00 5.13 H new ATOM 0 HB3 ARG A 59 2.018 -13.597 15.803 1.00 5.13 H new ATOM 0 HG2 ARG A 59 3.228 -15.073 14.146 1.00 7.13 H new ATOM 0 HG3 ARG A 59 4.053 -13.661 13.515 1.00 7.13 H new ATOM 0 HD2 ARG A 59 5.640 -14.112 15.125 1.00 6.43 H new ATOM 0 HD3 ARG A 59 4.512 -13.358 16.233 1.00 6.43 H new ATOM 0 HE ARG A 59 4.572 -16.363 15.736 1.00 7.25 H new ATOM 0 HH11 ARG A 59 5.786 -14.406 18.003 1.00 8.24 H new ATOM 0 HH12 ARG A 59 4.729 -14.868 19.341 1.00 8.24 H new ATOM 0 HH21 ARG A 59 2.472 -16.563 17.213 1.00 8.68 H new ATOM 0 HH22 ARG A 59 2.817 -16.112 18.885 1.00 8.68 H new TER 910 ARG A 59