USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 430 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 GLN :FLIP amide:sc= -0.977 F(o=-4.5!,f=-0.91) USER MOD Set 1.2: A 46 THR OG1 : rot 180:sc= 0.0653 USER MOD Set 2.1: A 42 CYS SG : rot -108:sc= -3.2! USER MOD Set 2.2: A 43 HIS : no HE2:sc= -5.39! C(o=-8.6!,f=-12!) USER MOD Set 3.1: A 36 ASN :FLIP amide:sc= -0.495 F(o=-1.3,f=-0.38) USER MOD Set 3.2: A 52 ASN : amide:sc= 0.112 K(o=-0.38,f=-4.8!) USER MOD Set 4.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 28 HIS :FLIP no HE2:sc= -0.0208 F(o=-0.95,f=-0.021) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN :FLIP amide:sc= -1.76 F(o=-3.7!,f=-1.8) USER MOD Single : A 14 GLN : amide:sc=-0.00434 K(o=-0.0043,f=-1.5!) USER MOD Single : A 30 MET CE :methyl 157:sc= -0.0199 (180deg=-0.388) USER MOD Single : A 32 ASN : amide:sc= 0.129 K(o=0.13,f=-1.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -0.959! C(o=-0.96!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.040 2.212 8.171 1.00 6.70 N ATOM 2 CA GLY A 1 1.827 1.207 7.405 1.00 4.69 C ATOM 3 C GLY A 1 0.999 0.673 6.235 1.00 3.52 C ATOM 4 O GLY A 1 1.032 1.221 5.151 1.00 4.26 O ATOM 0 H1 GLY A 1 1.611 2.569 8.964 1.00 6.70 H new ATOM 0 H2 GLY A 1 0.784 3.002 7.545 1.00 6.70 H new ATOM 0 H3 GLY A 1 0.175 1.768 8.540 1.00 6.70 H new ATOM 0 HA2 GLY A 1 2.746 1.660 7.034 1.00 4.69 H new ATOM 0 HA3 GLY A 1 2.118 0.386 8.060 1.00 4.69 H new ATOM 10 N SER A 2 0.273 -0.387 6.486 1.00 2.27 N ATOM 11 CA SER A 2 -0.568 -0.983 5.410 1.00 1.47 C ATOM 12 C SER A 2 -2.056 -0.811 5.712 1.00 1.11 C ATOM 13 O SER A 2 -2.440 -0.012 6.546 1.00 1.35 O ATOM 14 CB SER A 2 -0.246 -2.480 5.329 1.00 0.79 C ATOM 15 OG SER A 2 1.172 -2.524 5.248 1.00 0.76 O ATOM 0 H SER A 2 0.228 -0.863 7.387 1.00 2.27 H new ATOM 0 HA SER A 2 -0.351 -0.479 4.468 1.00 1.47 H new ATOM 0 HB2 SER A 2 -0.612 -3.015 6.205 1.00 0.79 H new ATOM 0 HB3 SER A 2 -0.710 -2.941 4.457 1.00 0.79 H new ATOM 0 HG SER A 2 1.468 -3.457 5.194 1.00 0.76 H new ATOM 21 N THR A 3 -2.866 -1.573 5.025 1.00 0.76 N ATOM 22 CA THR A 3 -4.334 -1.481 5.245 1.00 0.43 C ATOM 23 C THR A 3 -4.990 -2.850 5.088 1.00 0.63 C ATOM 24 O THR A 3 -5.293 -3.266 3.991 1.00 1.87 O ATOM 25 CB THR A 3 -4.900 -0.551 4.170 1.00 0.43 C ATOM 26 OG1 THR A 3 -3.822 -0.304 3.288 1.00 2.77 O ATOM 27 CG2 THR A 3 -5.243 0.825 4.739 1.00 2.19 C ATOM 0 H THR A 3 -2.573 -2.253 4.323 1.00 0.76 H new ATOM 0 HA THR A 3 -4.532 -1.111 6.251 1.00 0.43 H new ATOM 0 HB THR A 3 -5.786 -1.007 3.729 1.00 0.43 H new ATOM 0 HG1 THR A 3 -4.119 0.290 2.567 1.00 2.77 H new ATOM 0 HG21 THR A 3 -5.642 1.457 3.946 1.00 2.19 H new ATOM 0 HG22 THR A 3 -5.988 0.717 5.527 1.00 2.19 H new ATOM 0 HG23 THR A 3 -4.344 1.283 5.150 1.00 2.19 H new ATOM 35 N TYR A 4 -5.184 -3.541 6.174 1.00 0.83 N ATOM 36 CA TYR A 4 -5.823 -4.882 6.055 1.00 0.62 C ATOM 37 C TYR A 4 -6.186 -5.483 7.417 1.00 0.51 C ATOM 38 O TYR A 4 -5.573 -5.185 8.422 1.00 0.67 O ATOM 39 CB TYR A 4 -4.839 -5.821 5.351 1.00 0.80 C ATOM 40 CG TYR A 4 -5.248 -6.007 3.890 1.00 0.59 C ATOM 41 CD1 TYR A 4 -6.456 -6.589 3.569 1.00 0.73 C ATOM 42 CD2 TYR A 4 -4.401 -5.617 2.867 1.00 0.35 C ATOM 43 CE1 TYR A 4 -6.815 -6.782 2.250 1.00 0.76 C ATOM 44 CE2 TYR A 4 -4.760 -5.809 1.549 1.00 0.41 C ATOM 45 CZ TYR A 4 -5.969 -6.394 1.229 1.00 0.66 C ATOM 46 OH TYR A 4 -6.327 -6.588 -0.089 1.00 0.89 O ATOM 0 H TYR A 4 -4.935 -3.247 7.118 1.00 0.83 H new ATOM 0 HA TYR A 4 -6.748 -4.765 5.491 1.00 0.62 H new ATOM 0 HB2 TYR A 4 -3.830 -5.411 5.406 1.00 0.80 H new ATOM 0 HB3 TYR A 4 -4.819 -6.786 5.857 1.00 0.80 H new ATOM 0 HD1 TYR A 4 -7.128 -6.897 4.357 1.00 0.73 H new ATOM 0 HD2 TYR A 4 -3.452 -5.159 3.103 1.00 0.35 H new ATOM 0 HE1 TYR A 4 -7.764 -7.240 2.014 1.00 0.76 H new ATOM 0 HE2 TYR A 4 -4.090 -5.499 0.761 1.00 0.41 H new ATOM 0 HH TYR A 4 -5.615 -6.255 -0.674 1.00 0.89 H new ATOM 56 N VAL A 5 -7.185 -6.327 7.402 1.00 0.26 N ATOM 57 CA VAL A 5 -7.642 -6.988 8.657 1.00 0.17 C ATOM 58 C VAL A 5 -8.077 -8.413 8.365 1.00 0.12 C ATOM 59 O VAL A 5 -7.844 -8.931 7.294 1.00 0.17 O ATOM 60 CB VAL A 5 -8.867 -6.265 9.187 1.00 0.19 C ATOM 61 CG1 VAL A 5 -8.595 -4.756 9.252 1.00 0.29 C ATOM 62 CG2 VAL A 5 -10.030 -6.548 8.242 1.00 0.17 C ATOM 0 H VAL A 5 -7.707 -6.588 6.565 1.00 0.26 H new ATOM 0 HA VAL A 5 -6.820 -6.968 9.373 1.00 0.17 H new ATOM 0 HB VAL A 5 -9.107 -6.613 10.191 1.00 0.19 H new ATOM 0 HG11 VAL A 5 -9.478 -4.243 9.633 1.00 0.29 H new ATOM 0 HG12 VAL A 5 -7.751 -4.567 9.915 1.00 0.29 H new ATOM 0 HG13 VAL A 5 -8.362 -4.385 8.254 1.00 0.29 H new ATOM 0 HG21 VAL A 5 -10.924 -6.038 8.602 1.00 0.17 H new ATOM 0 HG22 VAL A 5 -9.784 -6.187 7.244 1.00 0.17 H new ATOM 0 HG23 VAL A 5 -10.215 -7.622 8.204 1.00 0.17 H new ATOM 72 N GLN A 6 -8.677 -9.021 9.347 1.00 0.08 N ATOM 73 CA GLN A 6 -9.164 -10.420 9.188 1.00 0.09 C ATOM 74 C GLN A 6 -10.482 -10.530 9.908 1.00 0.10 C ATOM 75 O GLN A 6 -10.525 -10.652 11.106 1.00 0.12 O ATOM 76 CB GLN A 6 -8.212 -11.434 9.814 1.00 0.09 C ATOM 77 CG GLN A 6 -6.766 -11.104 9.465 1.00 0.10 C ATOM 78 CD GLN A 6 -5.973 -12.408 9.352 1.00 0.19 C ATOM 79 OE1 GLN A 6 -6.453 -13.374 8.616 1.00 0.16 O flip ATOM 80 NE2 GLN A 6 -4.912 -12.554 9.927 1.00 0.36 N flip ATOM 0 H GLN A 6 -8.853 -8.606 10.262 1.00 0.08 H new ATOM 0 HA GLN A 6 -9.245 -10.635 8.123 1.00 0.09 H new ATOM 0 HB2 GLN A 6 -8.338 -11.438 10.897 1.00 0.09 H new ATOM 0 HB3 GLN A 6 -8.457 -12.436 9.461 1.00 0.09 H new ATOM 0 HG2 GLN A 6 -6.721 -10.553 8.526 1.00 0.10 H new ATOM 0 HG3 GLN A 6 -6.330 -10.463 10.231 1.00 0.10 H new ATOM 0 HE21 GLN A 6 -4.536 -11.800 10.502 1.00 0.36 H new ATOM 0 HE22 GLN A 6 -4.398 -13.430 9.834 1.00 0.36 H new ATOM 89 N ALA A 7 -11.520 -10.487 9.156 1.00 0.11 N ATOM 90 CA ALA A 7 -12.870 -10.580 9.750 1.00 0.10 C ATOM 91 C ALA A 7 -12.902 -11.401 11.055 1.00 0.16 C ATOM 92 O ALA A 7 -12.714 -12.600 11.043 1.00 0.19 O ATOM 93 CB ALA A 7 -13.765 -11.228 8.705 1.00 0.10 C ATOM 0 H ALA A 7 -11.499 -10.390 8.141 1.00 0.11 H new ATOM 0 HA ALA A 7 -13.210 -9.580 10.021 1.00 0.10 H new ATOM 0 HB1 ALA A 7 -14.777 -11.319 9.099 1.00 0.10 H new ATOM 0 HB2 ALA A 7 -13.779 -10.612 7.806 1.00 0.10 H new ATOM 0 HB3 ALA A 7 -13.381 -12.218 8.460 1.00 0.10 H new ATOM 99 N LEU A 8 -13.129 -10.723 12.160 1.00 0.20 N ATOM 100 CA LEU A 8 -13.179 -11.421 13.478 1.00 0.27 C ATOM 101 C LEU A 8 -14.381 -12.348 13.529 1.00 0.25 C ATOM 102 O LEU A 8 -14.307 -13.456 14.022 1.00 0.23 O ATOM 103 CB LEU A 8 -13.343 -10.351 14.566 1.00 0.33 C ATOM 104 CG LEU A 8 -12.282 -10.533 15.652 1.00 0.47 C ATOM 105 CD1 LEU A 8 -12.263 -9.279 16.525 1.00 0.36 C ATOM 106 CD2 LEU A 8 -12.643 -11.747 16.512 1.00 1.17 C ATOM 0 H LEU A 8 -13.281 -9.715 12.200 1.00 0.20 H new ATOM 0 HA LEU A 8 -12.270 -12.004 13.626 1.00 0.27 H new ATOM 0 HB2 LEU A 8 -13.256 -9.358 14.125 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -14.338 -10.418 15.005 1.00 0.33 H new ATOM 0 HG LEU A 8 -11.302 -10.690 15.200 1.00 0.47 H new ATOM 0 HD11 LEU A 8 -11.511 -9.391 17.306 1.00 0.36 H new ATOM 0 HD12 LEU A 8 -12.022 -8.412 15.911 1.00 0.36 H new ATOM 0 HD13 LEU A 8 -13.243 -9.139 16.982 1.00 0.36 H new ATOM 0 HD21 LEU A 8 -11.889 -11.881 17.288 1.00 1.17 H new ATOM 0 HD22 LEU A 8 -13.617 -11.588 16.976 1.00 1.17 H new ATOM 0 HD23 LEU A 8 -12.681 -12.638 15.886 1.00 1.17 H new ATOM 118 N PHE A 9 -15.471 -11.852 13.029 1.00 0.28 N ATOM 119 CA PHE A 9 -16.718 -12.646 13.008 1.00 0.27 C ATOM 120 C PHE A 9 -17.339 -12.534 11.645 1.00 0.28 C ATOM 121 O PHE A 9 -16.819 -11.902 10.746 1.00 0.29 O ATOM 122 CB PHE A 9 -17.740 -12.051 13.973 1.00 0.25 C ATOM 123 CG PHE A 9 -18.200 -13.106 14.987 1.00 0.48 C ATOM 124 CD1 PHE A 9 -17.281 -13.782 15.770 1.00 1.26 C ATOM 125 CD2 PHE A 9 -19.548 -13.385 15.139 1.00 0.92 C ATOM 126 CE1 PHE A 9 -17.706 -14.721 16.692 1.00 1.40 C ATOM 127 CE2 PHE A 9 -19.969 -14.321 16.059 1.00 1.13 C ATOM 128 CZ PHE A 9 -19.050 -14.991 16.833 1.00 1.01 C ATOM 0 H PHE A 9 -15.550 -10.917 12.629 1.00 0.28 H new ATOM 0 HA PHE A 9 -16.472 -13.674 13.276 1.00 0.27 H new ATOM 0 HB2 PHE A 9 -17.302 -11.201 14.497 1.00 0.25 H new ATOM 0 HB3 PHE A 9 -18.598 -11.675 13.416 1.00 0.25 H new ATOM 0 HD1 PHE A 9 -16.227 -13.575 15.661 1.00 1.26 H new ATOM 0 HD2 PHE A 9 -20.275 -12.865 14.532 1.00 0.92 H new ATOM 0 HE1 PHE A 9 -16.984 -15.243 17.302 1.00 1.40 H new ATOM 0 HE2 PHE A 9 -21.023 -14.529 16.173 1.00 1.13 H new ATOM 0 HZ PHE A 9 -19.381 -15.727 17.550 1.00 1.01 H new ATOM 138 N ASP A 10 -18.439 -13.157 11.539 1.00 0.26 N ATOM 139 CA ASP A 10 -19.181 -13.143 10.281 1.00 0.27 C ATOM 140 C ASP A 10 -19.995 -11.861 10.260 1.00 0.25 C ATOM 141 O ASP A 10 -20.523 -11.469 11.282 1.00 0.23 O ATOM 142 CB ASP A 10 -20.109 -14.353 10.279 1.00 0.27 C ATOM 143 CG ASP A 10 -19.557 -15.425 11.225 1.00 0.37 C ATOM 144 OD1 ASP A 10 -19.717 -15.228 12.419 1.00 0.64 O ATOM 145 OD2 ASP A 10 -19.009 -16.381 10.699 1.00 1.01 O ATOM 0 H ASP A 10 -18.874 -13.694 12.289 1.00 0.26 H new ATOM 0 HA ASP A 10 -18.526 -13.185 9.411 1.00 0.27 H new ATOM 0 HB2 ASP A 10 -21.110 -14.057 10.593 1.00 0.27 H new ATOM 0 HB3 ASP A 10 -20.197 -14.755 9.270 1.00 0.27 H new ATOM 150 N PHE A 11 -20.089 -11.222 9.122 1.00 0.37 N ATOM 151 CA PHE A 11 -20.880 -9.957 9.087 1.00 0.35 C ATOM 152 C PHE A 11 -21.881 -9.858 7.954 1.00 0.23 C ATOM 153 O PHE A 11 -21.506 -9.664 6.813 1.00 0.13 O ATOM 154 CB PHE A 11 -19.910 -8.801 8.885 1.00 0.34 C ATOM 155 CG PHE A 11 -20.728 -7.515 8.859 1.00 0.32 C ATOM 156 CD1 PHE A 11 -21.325 -7.066 10.016 1.00 0.34 C ATOM 157 CD2 PHE A 11 -20.900 -6.798 7.685 1.00 0.26 C ATOM 158 CE1 PHE A 11 -22.080 -5.920 10.013 1.00 0.30 C ATOM 159 CE2 PHE A 11 -21.655 -5.644 7.682 1.00 0.23 C ATOM 160 CZ PHE A 11 -22.247 -5.205 8.847 1.00 0.25 C ATOM 0 H PHE A 11 -19.666 -11.511 8.240 1.00 0.37 H new ATOM 0 HA PHE A 11 -21.434 -9.932 10.025 1.00 0.35 H new ATOM 0 HB2 PHE A 11 -19.176 -8.772 9.690 1.00 0.34 H new ATOM 0 HB3 PHE A 11 -19.357 -8.923 7.953 1.00 0.34 H new ATOM 0 HD1 PHE A 11 -21.198 -7.621 10.934 1.00 0.34 H new ATOM 0 HD2 PHE A 11 -20.442 -7.144 6.770 1.00 0.26 H new ATOM 0 HE1 PHE A 11 -22.544 -5.578 10.926 1.00 0.30 H new ATOM 0 HE2 PHE A 11 -21.782 -5.084 6.767 1.00 0.23 H new ATOM 0 HZ PHE A 11 -22.840 -4.303 8.846 1.00 0.25 H new ATOM 170 N ASP A 12 -23.139 -9.981 8.279 1.00 0.27 N ATOM 171 CA ASP A 12 -24.135 -9.875 7.199 1.00 0.21 C ATOM 172 C ASP A 12 -24.485 -8.400 7.098 1.00 0.04 C ATOM 173 O ASP A 12 -24.650 -7.753 8.112 1.00 0.11 O ATOM 174 CB ASP A 12 -25.435 -10.596 7.534 1.00 0.33 C ATOM 175 CG ASP A 12 -25.345 -12.052 7.068 1.00 0.65 C ATOM 176 OD1 ASP A 12 -24.902 -12.233 5.946 1.00 2.01 O ATOM 177 OD2 ASP A 12 -25.724 -12.898 7.860 1.00 0.52 O ATOM 0 H ASP A 12 -23.504 -10.145 9.217 1.00 0.27 H new ATOM 0 HA ASP A 12 -23.718 -10.311 6.291 1.00 0.21 H new ATOM 0 HB2 ASP A 12 -25.619 -10.557 8.608 1.00 0.33 H new ATOM 0 HB3 ASP A 12 -26.275 -10.099 7.049 1.00 0.33 H new ATOM 182 N PRO A 13 -24.601 -7.872 5.923 1.00 0.14 N ATOM 183 CA PRO A 13 -24.934 -6.463 5.788 1.00 0.26 C ATOM 184 C PRO A 13 -26.044 -6.019 6.739 1.00 0.37 C ATOM 185 O PRO A 13 -26.782 -6.818 7.278 1.00 0.38 O ATOM 186 CB PRO A 13 -25.410 -6.367 4.352 1.00 0.41 C ATOM 187 CG PRO A 13 -24.697 -7.504 3.592 1.00 0.38 C ATOM 188 CD PRO A 13 -24.438 -8.585 4.636 1.00 0.30 C ATOM 0 HA PRO A 13 -24.087 -5.821 6.030 1.00 0.26 H new ATOM 0 HB2 PRO A 13 -26.493 -6.476 4.292 1.00 0.41 H new ATOM 0 HB3 PRO A 13 -25.163 -5.396 3.923 1.00 0.41 H new ATOM 0 HG2 PRO A 13 -25.317 -7.883 2.779 1.00 0.38 H new ATOM 0 HG3 PRO A 13 -23.765 -7.156 3.147 1.00 0.38 H new ATOM 0 HD2 PRO A 13 -25.144 -9.410 4.543 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -23.438 -9.008 4.536 1.00 0.30 H new ATOM 196 N GLN A 14 -26.118 -4.734 6.899 1.00 0.49 N ATOM 197 CA GLN A 14 -27.137 -4.114 7.788 1.00 0.64 C ATOM 198 C GLN A 14 -27.445 -2.720 7.255 1.00 0.69 C ATOM 199 O GLN A 14 -28.397 -2.079 7.658 1.00 0.70 O ATOM 200 CB GLN A 14 -26.543 -3.951 9.198 1.00 0.70 C ATOM 201 CG GLN A 14 -26.521 -5.294 9.927 1.00 0.90 C ATOM 202 CD GLN A 14 -25.801 -5.109 11.265 1.00 1.24 C ATOM 203 OE1 GLN A 14 -24.972 -4.232 11.416 1.00 1.63 O ATOM 204 NE2 GLN A 14 -26.081 -5.905 12.259 1.00 1.21 N ATOM 0 H GLN A 14 -25.499 -4.067 6.439 1.00 0.49 H new ATOM 0 HA GLN A 14 -28.032 -4.736 7.820 1.00 0.64 H new ATOM 0 HB2 GLN A 14 -25.531 -3.551 9.129 1.00 0.70 H new ATOM 0 HB3 GLN A 14 -27.132 -3.231 9.766 1.00 0.70 H new ATOM 0 HG2 GLN A 14 -27.537 -5.653 10.090 1.00 0.90 H new ATOM 0 HG3 GLN A 14 -26.011 -6.044 9.323 1.00 0.90 H new ATOM 0 HE21 GLN A 14 -26.775 -6.643 12.141 1.00 1.21 H new ATOM 0 HE22 GLN A 14 -25.606 -5.789 13.154 1.00 1.21 H new ATOM 213 N GLU A 15 -26.608 -2.294 6.344 1.00 0.73 N ATOM 214 CA GLU A 15 -26.770 -0.960 5.724 1.00 0.77 C ATOM 215 C GLU A 15 -27.080 -1.118 4.247 1.00 0.73 C ATOM 216 O GLU A 15 -26.931 -2.190 3.696 1.00 0.64 O ATOM 217 CB GLU A 15 -25.433 -0.210 5.862 1.00 0.70 C ATOM 218 CG GLU A 15 -25.616 0.949 6.827 1.00 0.86 C ATOM 219 CD GLU A 15 -24.300 1.724 6.937 1.00 3.14 C ATOM 220 OE1 GLU A 15 -23.276 1.071 6.813 1.00 4.13 O ATOM 221 OE2 GLU A 15 -24.390 2.923 7.139 1.00 4.23 O ATOM 0 H GLU A 15 -25.809 -2.828 6.003 1.00 0.73 H new ATOM 0 HA GLU A 15 -27.580 -0.417 6.211 1.00 0.77 H new ATOM 0 HB2 GLU A 15 -24.658 -0.885 6.226 1.00 0.70 H new ATOM 0 HB3 GLU A 15 -25.105 0.157 4.890 1.00 0.70 H new ATOM 0 HG2 GLU A 15 -26.411 1.607 6.477 1.00 0.86 H new ATOM 0 HG3 GLU A 15 -25.917 0.578 7.807 1.00 0.86 H new ATOM 228 N ASP A 16 -27.503 -0.061 3.627 1.00 0.98 N ATOM 229 CA ASP A 16 -27.817 -0.173 2.188 1.00 0.93 C ATOM 230 C ASP A 16 -26.554 -0.491 1.397 1.00 0.72 C ATOM 231 O ASP A 16 -25.562 0.207 1.483 1.00 1.40 O ATOM 232 CB ASP A 16 -28.421 1.158 1.706 1.00 1.38 C ATOM 233 CG ASP A 16 -27.315 2.071 1.176 1.00 4.11 C ATOM 234 OD1 ASP A 16 -26.949 1.866 0.030 1.00 4.29 O ATOM 235 OD2 ASP A 16 -26.897 2.919 1.946 1.00 5.95 O ATOM 0 H ASP A 16 -27.643 0.859 4.045 1.00 0.98 H new ATOM 0 HA ASP A 16 -28.533 -0.980 2.031 1.00 0.93 H new ATOM 0 HB2 ASP A 16 -29.156 0.971 0.923 1.00 1.38 H new ATOM 0 HB3 ASP A 16 -28.946 1.647 2.526 1.00 1.38 H new ATOM 240 N GLY A 17 -26.607 -1.564 0.667 1.00 0.36 N ATOM 241 CA GLY A 17 -25.423 -1.955 -0.139 1.00 0.75 C ATOM 242 C GLY A 17 -24.140 -1.886 0.694 1.00 0.59 C ATOM 243 O GLY A 17 -23.108 -1.485 0.195 1.00 0.74 O ATOM 0 H GLY A 17 -27.413 -2.184 0.593 1.00 0.36 H new ATOM 0 HA2 GLY A 17 -25.558 -2.967 -0.521 1.00 0.75 H new ATOM 0 HA3 GLY A 17 -25.335 -1.297 -1.003 1.00 0.75 H new ATOM 247 N GLU A 18 -24.217 -2.267 1.947 1.00 0.38 N ATOM 248 CA GLU A 18 -23.006 -2.218 2.782 1.00 0.19 C ATOM 249 C GLU A 18 -22.207 -3.502 2.537 1.00 0.19 C ATOM 250 O GLU A 18 -22.669 -4.407 1.872 1.00 0.28 O ATOM 251 CB GLU A 18 -23.459 -2.049 4.244 1.00 0.23 C ATOM 252 CG GLU A 18 -22.912 -3.170 5.095 1.00 0.25 C ATOM 253 CD GLU A 18 -23.227 -2.944 6.577 1.00 0.43 C ATOM 254 OE1 GLU A 18 -24.379 -3.079 6.924 1.00 0.84 O ATOM 255 OE2 GLU A 18 -22.279 -2.652 7.280 1.00 1.28 O ATOM 0 H GLU A 18 -25.061 -2.604 2.411 1.00 0.38 H new ATOM 0 HA GLU A 18 -22.352 -1.381 2.538 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -23.115 -1.089 4.630 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -24.548 -2.042 4.296 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -23.339 -4.119 4.770 1.00 0.25 H new ATOM 0 HG3 GLU A 18 -21.833 -3.242 4.957 1.00 0.25 H new ATOM 262 N LEU A 19 -21.030 -3.554 3.076 1.00 0.13 N ATOM 263 CA LEU A 19 -20.176 -4.743 2.897 1.00 0.14 C ATOM 264 C LEU A 19 -20.712 -5.975 3.628 1.00 0.15 C ATOM 265 O LEU A 19 -21.438 -5.868 4.595 1.00 0.29 O ATOM 266 CB LEU A 19 -18.809 -4.387 3.481 1.00 0.16 C ATOM 267 CG LEU A 19 -17.729 -5.096 2.687 1.00 0.19 C ATOM 268 CD1 LEU A 19 -17.622 -4.491 1.287 1.00 0.54 C ATOM 269 CD2 LEU A 19 -16.381 -4.953 3.408 1.00 0.35 C ATOM 0 H LEU A 19 -20.620 -2.811 3.641 1.00 0.13 H new ATOM 0 HA LEU A 19 -20.138 -4.995 1.837 1.00 0.14 H new ATOM 0 HB2 LEU A 19 -18.655 -3.309 3.446 1.00 0.16 H new ATOM 0 HB3 LEU A 19 -18.760 -4.682 4.529 1.00 0.16 H new ATOM 0 HG LEU A 19 -17.989 -6.151 2.602 1.00 0.19 H new ATOM 0 HD11 LEU A 19 -16.843 -5.008 0.726 1.00 0.54 H new ATOM 0 HD12 LEU A 19 -18.575 -4.600 0.770 1.00 0.54 H new ATOM 0 HD13 LEU A 19 -17.371 -3.433 1.366 1.00 0.54 H new ATOM 0 HD21 LEU A 19 -15.606 -5.463 2.836 1.00 0.35 H new ATOM 0 HD22 LEU A 19 -16.128 -3.897 3.500 1.00 0.35 H new ATOM 0 HD23 LEU A 19 -16.451 -5.397 4.401 1.00 0.35 H new ATOM 281 N GLY A 20 -20.340 -7.123 3.121 1.00 0.15 N ATOM 282 CA GLY A 20 -20.781 -8.411 3.729 1.00 0.13 C ATOM 283 C GLY A 20 -19.673 -9.459 3.577 1.00 0.11 C ATOM 284 O GLY A 20 -19.248 -9.738 2.475 1.00 0.10 O ATOM 0 H GLY A 20 -19.742 -7.222 2.301 1.00 0.15 H new ATOM 0 HA2 GLY A 20 -21.015 -8.265 4.784 1.00 0.13 H new ATOM 0 HA3 GLY A 20 -21.693 -8.759 3.245 1.00 0.13 H new ATOM 288 N PHE A 21 -19.223 -10.026 4.675 1.00 0.09 N ATOM 289 CA PHE A 21 -18.143 -11.050 4.559 1.00 0.08 C ATOM 290 C PHE A 21 -18.274 -12.142 5.616 1.00 0.09 C ATOM 291 O PHE A 21 -19.216 -12.159 6.384 1.00 0.08 O ATOM 292 CB PHE A 21 -16.787 -10.366 4.736 1.00 0.06 C ATOM 293 CG PHE A 21 -16.877 -9.329 5.845 1.00 0.06 C ATOM 294 CD1 PHE A 21 -17.417 -8.097 5.584 1.00 0.09 C ATOM 295 CD2 PHE A 21 -16.356 -9.592 7.099 1.00 0.11 C ATOM 296 CE1 PHE A 21 -17.437 -7.123 6.557 1.00 0.11 C ATOM 297 CE2 PHE A 21 -16.361 -8.617 8.082 1.00 0.13 C ATOM 298 CZ PHE A 21 -16.910 -7.380 7.810 1.00 0.11 C ATOM 0 H PHE A 21 -19.549 -9.828 5.621 1.00 0.09 H new ATOM 0 HA PHE A 21 -18.229 -11.513 3.576 1.00 0.08 H new ATOM 0 HB2 PHE A 21 -16.024 -11.106 4.978 1.00 0.06 H new ATOM 0 HB3 PHE A 21 -16.484 -9.890 3.803 1.00 0.06 H new ATOM 0 HD1 PHE A 21 -17.830 -7.888 4.608 1.00 0.09 H new ATOM 0 HD2 PHE A 21 -15.942 -10.566 7.313 1.00 0.11 H new ATOM 0 HE1 PHE A 21 -17.865 -6.155 6.341 1.00 0.11 H new ATOM 0 HE2 PHE A 21 -15.939 -8.823 9.054 1.00 0.13 H new ATOM 0 HZ PHE A 21 -16.928 -6.616 8.573 1.00 0.11 H new ATOM 308 N ARG A 22 -17.315 -13.034 5.627 1.00 0.18 N ATOM 309 CA ARG A 22 -17.344 -14.146 6.615 1.00 0.20 C ATOM 310 C ARG A 22 -15.971 -14.364 7.245 1.00 0.20 C ATOM 311 O ARG A 22 -14.995 -14.479 6.533 1.00 0.21 O ATOM 312 CB ARG A 22 -17.735 -15.436 5.884 1.00 0.20 C ATOM 313 CG ARG A 22 -19.208 -15.375 5.470 1.00 0.52 C ATOM 314 CD ARG A 22 -20.029 -16.314 6.359 1.00 0.90 C ATOM 315 NE ARG A 22 -21.477 -16.003 6.181 1.00 2.35 N ATOM 316 CZ ARG A 22 -22.237 -16.823 5.504 1.00 1.85 C ATOM 317 NH1 ARG A 22 -21.916 -17.109 4.272 1.00 2.30 N ATOM 318 NH2 ARG A 22 -23.289 -17.333 6.085 1.00 1.23 N ATOM 0 H ARG A 22 -16.516 -13.037 4.993 1.00 0.18 H new ATOM 0 HA ARG A 22 -18.058 -13.891 7.398 1.00 0.20 H new ATOM 0 HB2 ARG A 22 -17.106 -15.570 5.004 1.00 0.20 H new ATOM 0 HB3 ARG A 22 -17.566 -16.297 6.531 1.00 0.20 H new ATOM 0 HG2 ARG A 22 -19.580 -14.354 5.560 1.00 0.52 H new ATOM 0 HG3 ARG A 22 -19.315 -15.662 4.424 1.00 0.52 H new ATOM 0 HD2 ARG A 22 -19.831 -17.353 6.094 1.00 0.90 H new ATOM 0 HD3 ARG A 22 -19.742 -16.191 7.403 1.00 0.90 H new ATOM 0 HE ARG A 22 -21.872 -15.154 6.586 1.00 2.35 H new ATOM 0 HH11 ARG A 22 -21.084 -16.695 3.853 1.00 2.30 H new ATOM 0 HH12 ARG A 22 -22.497 -17.747 3.728 1.00 2.30 H new ATOM 0 HH21 ARG A 22 -23.506 -17.090 7.051 1.00 1.23 H new ATOM 0 HH22 ARG A 22 -23.894 -17.975 5.572 1.00 1.23 H new ATOM 332 N ARG A 23 -15.934 -14.379 8.569 1.00 0.19 N ATOM 333 CA ARG A 23 -14.659 -14.587 9.310 1.00 0.19 C ATOM 334 C ARG A 23 -13.517 -15.092 8.446 1.00 0.20 C ATOM 335 O ARG A 23 -13.668 -16.002 7.657 1.00 0.19 O ATOM 336 CB ARG A 23 -14.906 -15.660 10.368 1.00 0.21 C ATOM 337 CG ARG A 23 -14.409 -15.133 11.696 1.00 0.26 C ATOM 338 CD ARG A 23 -14.580 -16.202 12.783 1.00 0.47 C ATOM 339 NE ARG A 23 -13.370 -16.204 13.653 1.00 0.66 N ATOM 340 CZ ARG A 23 -12.513 -17.185 13.559 1.00 0.66 C ATOM 341 NH1 ARG A 23 -12.797 -18.329 14.122 1.00 0.67 N ATOM 342 NH2 ARG A 23 -11.403 -16.996 12.898 1.00 1.13 N ATOM 0 H ARG A 23 -16.753 -14.253 9.164 1.00 0.19 H new ATOM 0 HA ARG A 23 -14.371 -13.617 9.715 1.00 0.19 H new ATOM 0 HB2 ARG A 23 -15.968 -15.899 10.427 1.00 0.21 H new ATOM 0 HB3 ARG A 23 -14.386 -16.581 10.105 1.00 0.21 H new ATOM 0 HG2 ARG A 23 -13.359 -14.850 11.614 1.00 0.26 H new ATOM 0 HG3 ARG A 23 -14.961 -14.234 11.969 1.00 0.26 H new ATOM 0 HD2 ARG A 23 -15.471 -15.997 13.377 1.00 0.47 H new ATOM 0 HD3 ARG A 23 -14.719 -17.183 12.328 1.00 0.47 H new ATOM 0 HE ARG A 23 -13.212 -15.445 14.316 1.00 0.66 H new ATOM 0 HH11 ARG A 23 -13.677 -18.445 14.625 1.00 0.67 H new ATOM 0 HH12 ARG A 23 -12.139 -19.106 14.058 1.00 0.67 H new ATOM 0 HH21 ARG A 23 -11.215 -16.092 12.464 1.00 1.13 H new ATOM 0 HH22 ARG A 23 -10.723 -17.752 12.816 1.00 1.13 H new ATOM 356 N GLY A 24 -12.389 -14.501 8.652 1.00 0.20 N ATOM 357 CA GLY A 24 -11.187 -14.909 7.870 1.00 0.21 C ATOM 358 C GLY A 24 -11.099 -14.070 6.604 1.00 0.20 C ATOM 359 O GLY A 24 -10.042 -13.930 6.020 1.00 0.17 O ATOM 0 H GLY A 24 -12.237 -13.751 9.327 1.00 0.20 H new ATOM 0 HA2 GLY A 24 -10.287 -14.777 8.470 1.00 0.21 H new ATOM 0 HA3 GLY A 24 -11.247 -15.967 7.615 1.00 0.21 H new ATOM 363 N ASP A 25 -12.214 -13.524 6.203 1.00 0.25 N ATOM 364 CA ASP A 25 -12.199 -12.696 4.982 1.00 0.25 C ATOM 365 C ASP A 25 -11.422 -11.432 5.291 1.00 0.18 C ATOM 366 O ASP A 25 -11.811 -10.659 6.142 1.00 0.15 O ATOM 367 CB ASP A 25 -13.640 -12.334 4.611 1.00 0.32 C ATOM 368 CG ASP A 25 -14.089 -13.190 3.422 1.00 0.59 C ATOM 369 OD1 ASP A 25 -14.433 -14.334 3.677 1.00 0.65 O ATOM 370 OD2 ASP A 25 -14.067 -12.652 2.328 1.00 0.94 O ATOM 0 H ASP A 25 -13.118 -13.617 6.665 1.00 0.25 H new ATOM 0 HA ASP A 25 -11.738 -13.231 4.152 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -14.299 -12.500 5.463 1.00 0.32 H new ATOM 0 HB3 ASP A 25 -13.707 -11.276 4.358 1.00 0.32 H new ATOM 375 N PHE A 26 -10.340 -11.241 4.605 1.00 0.18 N ATOM 376 CA PHE A 26 -9.540 -10.041 4.861 1.00 0.12 C ATOM 377 C PHE A 26 -10.198 -8.787 4.316 1.00 0.08 C ATOM 378 O PHE A 26 -10.250 -8.584 3.120 1.00 0.13 O ATOM 379 CB PHE A 26 -8.216 -10.220 4.137 1.00 0.20 C ATOM 380 CG PHE A 26 -7.536 -11.511 4.597 1.00 0.37 C ATOM 381 CD1 PHE A 26 -7.849 -12.718 4.002 1.00 0.47 C ATOM 382 CD2 PHE A 26 -6.575 -11.481 5.592 1.00 0.64 C ATOM 383 CE1 PHE A 26 -7.212 -13.878 4.394 1.00 0.75 C ATOM 384 CE2 PHE A 26 -5.937 -12.641 5.984 1.00 0.88 C ATOM 385 CZ PHE A 26 -6.256 -13.838 5.385 1.00 0.93 C ATOM 0 H PHE A 26 -9.982 -11.865 3.882 1.00 0.18 H new ATOM 0 HA PHE A 26 -9.424 -9.923 5.938 1.00 0.12 H new ATOM 0 HB2 PHE A 26 -8.383 -10.251 3.060 1.00 0.20 H new ATOM 0 HB3 PHE A 26 -7.566 -9.367 4.334 1.00 0.20 H new ATOM 0 HD1 PHE A 26 -8.598 -12.754 3.224 1.00 0.47 H new ATOM 0 HD2 PHE A 26 -6.322 -10.544 6.065 1.00 0.64 H new ATOM 0 HE1 PHE A 26 -7.463 -14.817 3.924 1.00 0.75 H new ATOM 0 HE2 PHE A 26 -5.187 -12.609 6.761 1.00 0.88 H new ATOM 0 HZ PHE A 26 -5.757 -14.746 5.692 1.00 0.93 H new ATOM 395 N ILE A 27 -10.693 -7.964 5.196 1.00 0.03 N ATOM 396 CA ILE A 27 -11.330 -6.738 4.711 1.00 0.06 C ATOM 397 C ILE A 27 -10.221 -5.816 4.241 1.00 0.10 C ATOM 398 O ILE A 27 -9.159 -5.807 4.836 1.00 0.19 O ATOM 399 CB ILE A 27 -12.106 -6.044 5.882 1.00 0.09 C ATOM 400 CG1 ILE A 27 -13.536 -5.836 5.487 1.00 0.07 C ATOM 401 CG2 ILE A 27 -11.508 -4.649 6.170 1.00 0.13 C ATOM 402 CD1 ILE A 27 -14.236 -7.176 5.690 1.00 0.11 C ATOM 0 H ILE A 27 -10.680 -8.093 6.208 1.00 0.03 H new ATOM 0 HA ILE A 27 -12.032 -6.961 3.907 1.00 0.06 H new ATOM 0 HB ILE A 27 -12.029 -6.683 6.762 1.00 0.09 H new ATOM 0 HG12 ILE A 27 -13.999 -5.060 6.096 1.00 0.07 H new ATOM 0 HG13 ILE A 27 -13.609 -5.512 4.449 1.00 0.07 H new ATOM 0 HG21 ILE A 27 -12.057 -4.179 6.986 1.00 0.13 H new ATOM 0 HG22 ILE A 27 -10.460 -4.753 6.451 1.00 0.13 H new ATOM 0 HG23 ILE A 27 -11.584 -4.029 5.277 1.00 0.13 H new ATOM 0 HD11 ILE A 27 -15.287 -7.083 5.416 1.00 0.11 H new ATOM 0 HD12 ILE A 27 -13.763 -7.932 5.063 1.00 0.11 H new ATOM 0 HD13 ILE A 27 -14.159 -7.472 6.736 1.00 0.11 H new ATOM 414 N HIS A 28 -10.442 -5.091 3.183 1.00 0.04 N ATOM 415 CA HIS A 28 -9.367 -4.188 2.729 1.00 0.11 C ATOM 416 C HIS A 28 -9.705 -2.800 3.176 1.00 0.10 C ATOM 417 O HIS A 28 -10.474 -2.117 2.546 1.00 0.08 O ATOM 418 CB HIS A 28 -9.246 -4.116 1.222 1.00 0.18 C ATOM 419 CG HIS A 28 -8.123 -3.110 0.993 1.00 0.48 C ATOM 420 ND1 HIS A 28 -6.841 -3.127 1.493 1.00 1.02 N flip ATOM 421 CD2 HIS A 28 -8.241 -1.982 0.422 1.00 0.42 C flip ATOM 422 CE1 HIS A 28 -6.220 -1.976 1.200 1.00 1.31 C flip ATOM 423 NE2 HIS A 28 -7.151 -1.308 0.539 1.00 0.95 N flip ATOM 0 H HIS A 28 -11.299 -5.086 2.629 1.00 0.04 H new ATOM 0 HA HIS A 28 -8.436 -4.574 3.144 1.00 0.11 H new ATOM 0 HB2 HIS A 28 -9.005 -5.089 0.793 1.00 0.18 H new ATOM 0 HB3 HIS A 28 -10.178 -3.787 0.761 1.00 0.18 H new ATOM 0 HD1 HIS A 28 -6.425 -3.901 2.010 1.00 1.02 H new ATOM 0 HD2 HIS A 28 -9.128 -1.638 -0.088 1.00 0.42 H new ATOM 0 HE1 HIS A 28 -5.213 -1.671 1.443 1.00 1.31 H new ATOM 431 N VAL A 29 -9.115 -2.405 4.236 1.00 0.13 N ATOM 432 CA VAL A 29 -9.400 -1.044 4.744 1.00 0.13 C ATOM 433 C VAL A 29 -8.918 -0.002 3.747 1.00 0.08 C ATOM 434 O VAL A 29 -7.746 0.296 3.658 1.00 0.24 O ATOM 435 CB VAL A 29 -8.690 -0.859 6.085 1.00 0.22 C ATOM 436 CG1 VAL A 29 -9.243 0.388 6.777 1.00 0.27 C ATOM 437 CG2 VAL A 29 -8.959 -2.088 6.951 1.00 0.22 C ATOM 0 H VAL A 29 -8.448 -2.952 4.781 1.00 0.13 H new ATOM 0 HA VAL A 29 -10.475 -0.919 4.878 1.00 0.13 H new ATOM 0 HB VAL A 29 -7.617 -0.741 5.933 1.00 0.22 H new ATOM 0 HG11 VAL A 29 -8.741 0.526 7.734 1.00 0.27 H new ATOM 0 HG12 VAL A 29 -9.070 1.261 6.147 1.00 0.27 H new ATOM 0 HG13 VAL A 29 -10.314 0.267 6.943 1.00 0.27 H new ATOM 0 HG21 VAL A 29 -8.459 -1.972 7.913 1.00 0.22 H new ATOM 0 HG22 VAL A 29 -10.032 -2.193 7.110 1.00 0.22 H new ATOM 0 HG23 VAL A 29 -8.578 -2.977 6.449 1.00 0.22 H new ATOM 447 N MET A 30 -9.854 0.535 3.024 1.00 0.21 N ATOM 448 CA MET A 30 -9.510 1.564 2.013 1.00 0.18 C ATOM 449 C MET A 30 -9.632 2.964 2.590 1.00 0.27 C ATOM 450 O MET A 30 -9.034 3.896 2.089 1.00 0.43 O ATOM 451 CB MET A 30 -10.498 1.431 0.846 1.00 0.14 C ATOM 452 CG MET A 30 -10.049 2.321 -0.319 1.00 0.39 C ATOM 453 SD MET A 30 -9.706 1.500 -1.893 1.00 1.70 S ATOM 454 CE MET A 30 -11.361 0.807 -2.144 1.00 0.59 C ATOM 0 H MET A 30 -10.845 0.305 3.090 1.00 0.21 H new ATOM 0 HA MET A 30 -8.481 1.412 1.689 1.00 0.18 H new ATOM 0 HB2 MET A 30 -10.554 0.392 0.521 1.00 0.14 H new ATOM 0 HB3 MET A 30 -11.498 1.718 1.170 1.00 0.14 H new ATOM 0 HG2 MET A 30 -10.821 3.071 -0.489 1.00 0.39 H new ATOM 0 HG3 MET A 30 -9.149 2.854 -0.011 1.00 0.39 H new ATOM 0 HE1 MET A 30 -11.517 0.612 -3.205 1.00 0.59 H new ATOM 0 HE2 MET A 30 -11.454 -0.125 -1.586 1.00 0.59 H new ATOM 0 HE3 MET A 30 -12.110 1.517 -1.792 1.00 0.59 H new ATOM 464 N ASP A 31 -10.399 3.102 3.637 1.00 0.25 N ATOM 465 CA ASP A 31 -10.541 4.454 4.224 1.00 0.46 C ATOM 466 C ASP A 31 -10.988 4.393 5.682 1.00 0.17 C ATOM 467 O ASP A 31 -12.165 4.410 5.986 1.00 0.43 O ATOM 468 CB ASP A 31 -11.574 5.234 3.391 1.00 0.87 C ATOM 469 CG ASP A 31 -10.957 6.560 2.938 1.00 1.09 C ATOM 470 OD1 ASP A 31 -10.766 7.393 3.810 1.00 0.88 O ATOM 471 OD2 ASP A 31 -10.712 6.665 1.749 1.00 1.97 O ATOM 0 H ASP A 31 -10.919 2.355 4.098 1.00 0.25 H new ATOM 0 HA ASP A 31 -9.572 4.952 4.204 1.00 0.46 H new ATOM 0 HB2 ASP A 31 -11.879 4.646 2.525 1.00 0.87 H new ATOM 0 HB3 ASP A 31 -12.471 5.419 3.982 1.00 0.87 H new ATOM 476 N ASN A 32 -10.034 4.295 6.562 1.00 0.18 N ATOM 477 CA ASN A 32 -10.391 4.237 7.995 1.00 0.46 C ATOM 478 C ASN A 32 -10.958 5.586 8.413 1.00 0.67 C ATOM 479 O ASN A 32 -10.255 6.414 8.957 1.00 0.94 O ATOM 480 CB ASN A 32 -9.119 3.957 8.803 1.00 0.73 C ATOM 481 CG ASN A 32 -7.930 4.629 8.113 1.00 0.93 C ATOM 482 OD1 ASN A 32 -7.309 4.068 7.232 1.00 2.08 O ATOM 483 ND2 ASN A 32 -7.582 5.832 8.481 1.00 1.41 N ATOM 0 H ASN A 32 -9.037 4.253 6.351 1.00 0.18 H new ATOM 0 HA ASN A 32 -11.128 3.454 8.172 1.00 0.46 H new ATOM 0 HB2 ASN A 32 -9.228 4.336 9.819 1.00 0.73 H new ATOM 0 HB3 ASN A 32 -8.951 2.883 8.880 1.00 0.73 H new ATOM 0 HD21 ASN A 32 -6.793 6.295 8.030 1.00 1.41 H new ATOM 0 HD22 ASN A 32 -8.099 6.309 9.220 1.00 1.41 H new ATOM 490 N SER A 33 -12.224 5.783 8.152 1.00 0.72 N ATOM 491 CA SER A 33 -12.845 7.075 8.522 1.00 0.90 C ATOM 492 C SER A 33 -13.545 7.001 9.868 1.00 0.64 C ATOM 493 O SER A 33 -12.990 7.380 10.882 1.00 0.82 O ATOM 494 CB SER A 33 -13.873 7.435 7.444 1.00 1.22 C ATOM 495 OG SER A 33 -13.143 8.227 6.518 1.00 1.51 O ATOM 0 H SER A 33 -12.844 5.109 7.703 1.00 0.72 H new ATOM 0 HA SER A 33 -12.062 7.830 8.596 1.00 0.90 H new ATOM 0 HB2 SER A 33 -14.282 6.543 6.970 1.00 1.22 H new ATOM 0 HB3 SER A 33 -14.714 7.987 7.864 1.00 1.22 H new ATOM 0 HG SER A 33 -13.733 8.502 5.786 1.00 1.51 H new ATOM 501 N ASP A 34 -14.752 6.519 9.859 1.00 0.56 N ATOM 502 CA ASP A 34 -15.488 6.425 11.138 1.00 0.37 C ATOM 503 C ASP A 34 -14.726 5.573 12.159 1.00 0.29 C ATOM 504 O ASP A 34 -13.924 4.737 11.801 1.00 0.30 O ATOM 505 CB ASP A 34 -16.840 5.747 10.899 1.00 0.54 C ATOM 506 CG ASP A 34 -17.891 6.811 10.570 1.00 0.68 C ATOM 507 OD1 ASP A 34 -17.553 7.682 9.786 1.00 0.67 O ATOM 508 OD2 ASP A 34 -18.972 6.693 11.121 1.00 0.85 O ATOM 0 H ASP A 34 -15.253 6.191 9.033 1.00 0.56 H new ATOM 0 HA ASP A 34 -15.609 7.438 11.522 1.00 0.37 H new ATOM 0 HB2 ASP A 34 -16.761 5.032 10.080 1.00 0.54 H new ATOM 0 HB3 ASP A 34 -17.139 5.186 11.784 1.00 0.54 H new ATOM 513 N PRO A 35 -15.000 5.802 13.424 1.00 0.22 N ATOM 514 CA PRO A 35 -14.344 5.053 14.511 1.00 0.20 C ATOM 515 C PRO A 35 -14.754 3.582 14.515 1.00 0.25 C ATOM 516 O PRO A 35 -13.966 2.706 14.218 1.00 0.36 O ATOM 517 CB PRO A 35 -14.904 5.696 15.790 1.00 0.24 C ATOM 518 CG PRO A 35 -16.143 6.514 15.360 1.00 0.30 C ATOM 519 CD PRO A 35 -15.950 6.841 13.890 1.00 0.22 C ATOM 0 HA PRO A 35 -13.259 5.090 14.413 1.00 0.20 H new ATOM 0 HB2 PRO A 35 -15.176 4.934 16.521 1.00 0.24 H new ATOM 0 HB3 PRO A 35 -14.159 6.338 16.261 1.00 0.24 H new ATOM 0 HG2 PRO A 35 -17.058 5.943 15.514 1.00 0.30 H new ATOM 0 HG3 PRO A 35 -16.232 7.425 15.952 1.00 0.30 H new ATOM 0 HD2 PRO A 35 -16.892 6.798 13.343 1.00 0.22 H new ATOM 0 HD3 PRO A 35 -15.547 7.844 13.752 1.00 0.22 H new ATOM 527 N ASN A 36 -15.996 3.350 14.857 1.00 0.18 N ATOM 528 CA ASN A 36 -16.510 1.954 14.899 1.00 0.24 C ATOM 529 C ASN A 36 -16.914 1.463 13.511 1.00 0.24 C ATOM 530 O ASN A 36 -17.303 0.321 13.350 1.00 0.24 O ATOM 531 CB ASN A 36 -17.735 1.930 15.818 1.00 0.31 C ATOM 532 CG ASN A 36 -18.260 0.498 15.932 1.00 0.23 C ATOM 533 OD1 ASN A 36 -17.412 -0.496 15.915 1.00 0.29 O flip ATOM 534 ND2 ASN A 36 -19.449 0.269 16.036 1.00 0.17 N flip ATOM 0 H ASN A 36 -16.674 4.069 15.108 1.00 0.18 H new ATOM 0 HA ASN A 36 -15.723 1.296 15.268 1.00 0.24 H new ATOM 0 HB2 ASN A 36 -17.470 2.311 16.804 1.00 0.31 H new ATOM 0 HB3 ASN A 36 -18.513 2.583 15.422 1.00 0.31 H new ATOM 0 HD21 ASN A 36 -20.117 1.039 16.050 1.00 0.17 H new ATOM 0 HD22 ASN A 36 -19.778 -0.694 16.109 1.00 0.17 H new ATOM 541 N TRP A 37 -16.815 2.335 12.542 1.00 0.27 N ATOM 542 CA TRP A 37 -17.177 1.960 11.166 1.00 0.27 C ATOM 543 C TRP A 37 -16.036 2.362 10.250 1.00 0.12 C ATOM 544 O TRP A 37 -15.307 3.282 10.542 1.00 0.19 O ATOM 545 CB TRP A 37 -18.463 2.680 10.741 1.00 0.39 C ATOM 546 CG TRP A 37 -19.651 1.899 11.290 1.00 0.53 C ATOM 547 CD1 TRP A 37 -20.070 1.993 12.548 1.00 0.72 C ATOM 548 CD2 TRP A 37 -20.406 1.039 10.615 1.00 0.50 C ATOM 549 NE1 TRP A 37 -21.114 1.166 12.597 1.00 0.80 N ATOM 550 CE2 TRP A 37 -21.391 0.525 11.438 1.00 0.67 C ATOM 551 CE3 TRP A 37 -20.303 0.603 9.314 1.00 0.32 C ATOM 552 CZ2 TRP A 37 -22.273 -0.418 10.961 1.00 0.65 C ATOM 553 CZ3 TRP A 37 -21.185 -0.349 8.836 1.00 0.29 C ATOM 554 CH2 TRP A 37 -22.171 -0.858 9.660 1.00 0.46 C ATOM 0 H TRP A 37 -16.495 3.297 12.658 1.00 0.27 H new ATOM 0 HA TRP A 37 -17.350 0.885 11.107 1.00 0.27 H new ATOM 0 HB2 TRP A 37 -18.471 3.701 11.122 1.00 0.39 H new ATOM 0 HB3 TRP A 37 -18.521 2.745 9.654 1.00 0.39 H new ATOM 0 HD1 TRP A 37 -19.661 2.598 13.344 1.00 0.72 H new ATOM 0 HE1 TRP A 37 -21.663 1.027 13.445 1.00 0.80 H new ATOM 0 HE3 TRP A 37 -19.536 1.003 8.668 1.00 0.32 H new ATOM 0 HZ2 TRP A 37 -23.044 -0.812 11.606 1.00 0.65 H new ATOM 0 HZ3 TRP A 37 -21.103 -0.696 7.816 1.00 0.29 H new ATOM 0 HH2 TRP A 37 -22.860 -1.600 9.284 1.00 0.46 H new ATOM 565 N TRP A 38 -15.897 1.658 9.180 1.00 0.26 N ATOM 566 CA TRP A 38 -14.802 1.973 8.215 1.00 0.16 C ATOM 567 C TRP A 38 -15.191 1.560 6.794 1.00 0.18 C ATOM 568 O TRP A 38 -16.127 0.810 6.603 1.00 0.39 O ATOM 569 CB TRP A 38 -13.585 1.136 8.611 1.00 0.15 C ATOM 570 CG TRP A 38 -12.659 1.840 9.630 1.00 0.18 C ATOM 571 CD1 TRP A 38 -12.726 3.119 10.099 1.00 0.27 C ATOM 572 CD2 TRP A 38 -11.622 1.233 10.169 1.00 0.28 C ATOM 573 NE1 TRP A 38 -11.676 3.185 10.935 1.00 0.39 N ATOM 574 CE2 TRP A 38 -10.931 2.052 11.027 1.00 0.43 C ATOM 575 CE3 TRP A 38 -11.210 -0.052 9.924 1.00 0.28 C ATOM 576 CZ2 TRP A 38 -9.788 1.570 11.647 1.00 0.59 C ATOM 577 CZ3 TRP A 38 -10.075 -0.536 10.537 1.00 0.45 C ATOM 578 CH2 TRP A 38 -9.362 0.273 11.399 1.00 0.60 C ATOM 0 H TRP A 38 -16.492 0.871 8.920 1.00 0.26 H new ATOM 0 HA TRP A 38 -14.602 3.044 8.239 1.00 0.16 H new ATOM 0 HB2 TRP A 38 -13.926 0.191 9.034 1.00 0.15 H new ATOM 0 HB3 TRP A 38 -13.011 0.896 7.716 1.00 0.15 H new ATOM 0 HD1 TRP A 38 -13.445 3.888 9.858 1.00 0.27 H new ATOM 0 HE1 TRP A 38 -11.453 4.028 11.464 1.00 0.39 H new ATOM 0 HE3 TRP A 38 -11.774 -0.683 9.252 1.00 0.28 H new ATOM 0 HZ2 TRP A 38 -9.231 2.203 12.322 1.00 0.59 H new ATOM 0 HZ3 TRP A 38 -9.744 -1.546 10.344 1.00 0.45 H new ATOM 0 HH2 TRP A 38 -8.472 -0.104 11.881 1.00 0.60 H new ATOM 589 N LYS A 39 -14.455 2.058 5.823 1.00 0.19 N ATOM 590 CA LYS A 39 -14.757 1.707 4.405 1.00 0.18 C ATOM 591 C LYS A 39 -13.657 0.774 3.918 1.00 0.12 C ATOM 592 O LYS A 39 -12.498 1.000 4.202 1.00 0.19 O ATOM 593 CB LYS A 39 -14.758 2.988 3.556 1.00 0.28 C ATOM 594 CG LYS A 39 -14.676 2.607 2.072 1.00 0.34 C ATOM 595 CD LYS A 39 -15.386 3.672 1.226 1.00 0.41 C ATOM 596 CE LYS A 39 -16.864 3.299 1.069 1.00 0.39 C ATOM 597 NZ LYS A 39 -17.595 4.363 0.323 1.00 0.60 N ATOM 0 H LYS A 39 -13.664 2.688 5.956 1.00 0.19 H new ATOM 0 HA LYS A 39 -15.732 1.226 4.322 1.00 0.18 H new ATOM 0 HB2 LYS A 39 -15.663 3.565 3.747 1.00 0.28 H new ATOM 0 HB3 LYS A 39 -13.913 3.621 3.829 1.00 0.28 H new ATOM 0 HG2 LYS A 39 -13.634 2.521 1.766 1.00 0.34 H new ATOM 0 HG3 LYS A 39 -15.138 1.633 1.910 1.00 0.34 H new ATOM 0 HD2 LYS A 39 -15.295 4.649 1.701 1.00 0.41 H new ATOM 0 HD3 LYS A 39 -14.913 3.748 0.247 1.00 0.41 H new ATOM 0 HE2 LYS A 39 -16.951 2.350 0.540 1.00 0.39 H new ATOM 0 HE3 LYS A 39 -17.316 3.159 2.051 1.00 0.39 H new ATOM 0 HZ1 LYS A 39 -18.595 4.094 0.226 1.00 0.60 H new ATOM 0 HZ2 LYS A 39 -17.527 5.261 0.843 1.00 0.60 H new ATOM 0 HZ3 LYS A 39 -17.174 4.477 -0.621 1.00 0.60 H new ATOM 611 N GLY A 40 -14.009 -0.256 3.196 1.00 0.20 N ATOM 612 CA GLY A 40 -12.955 -1.166 2.730 1.00 0.14 C ATOM 613 C GLY A 40 -13.465 -1.973 1.565 1.00 0.28 C ATOM 614 O GLY A 40 -14.286 -1.514 0.798 1.00 0.38 O ATOM 0 H GLY A 40 -14.962 -0.493 2.920 1.00 0.20 H new ATOM 0 HA2 GLY A 40 -12.074 -0.597 2.434 1.00 0.14 H new ATOM 0 HA3 GLY A 40 -12.649 -1.829 3.539 1.00 0.14 H new ATOM 618 N ALA A 41 -12.975 -3.162 1.453 1.00 0.28 N ATOM 619 CA ALA A 41 -13.428 -4.001 0.339 1.00 0.42 C ATOM 620 C ALA A 41 -13.037 -5.454 0.521 1.00 0.46 C ATOM 621 O ALA A 41 -12.079 -5.768 1.197 1.00 0.76 O ATOM 622 CB ALA A 41 -12.806 -3.431 -0.927 1.00 0.45 C ATOM 0 H ALA A 41 -12.288 -3.583 2.079 1.00 0.28 H new ATOM 0 HA ALA A 41 -14.517 -3.988 0.286 1.00 0.42 H new ATOM 0 HB1 ALA A 41 -13.117 -4.027 -1.785 1.00 0.45 H new ATOM 0 HB2 ALA A 41 -13.135 -2.401 -1.062 1.00 0.45 H new ATOM 0 HB3 ALA A 41 -11.720 -3.457 -0.842 1.00 0.45 H new ATOM 628 N CYS A 42 -13.797 -6.314 -0.091 1.00 0.16 N ATOM 629 CA CYS A 42 -13.490 -7.759 0.033 1.00 0.18 C ATOM 630 C CYS A 42 -14.031 -8.553 -1.149 1.00 0.17 C ATOM 631 O CYS A 42 -13.437 -8.574 -2.208 1.00 0.38 O ATOM 632 CB CYS A 42 -14.175 -8.261 1.304 1.00 0.18 C ATOM 633 SG CYS A 42 -14.125 -10.040 1.633 1.00 0.20 S ATOM 0 H CYS A 42 -14.608 -6.082 -0.665 1.00 0.16 H new ATOM 0 HA CYS A 42 -12.409 -7.893 0.063 1.00 0.18 H new ATOM 0 HB2 CYS A 42 -13.724 -7.749 2.154 1.00 0.18 H new ATOM 0 HB3 CYS A 42 -15.221 -7.955 1.266 1.00 0.18 H new ATOM 0 HG CYS A 42 -15.304 -10.551 1.435 1.00 0.20 H new ATOM 639 N HIS A 43 -15.146 -9.198 -0.932 1.00 0.26 N ATOM 640 CA HIS A 43 -15.763 -10.007 -2.017 1.00 0.25 C ATOM 641 C HIS A 43 -15.965 -9.186 -3.289 1.00 0.19 C ATOM 642 O HIS A 43 -17.052 -8.724 -3.568 1.00 0.19 O ATOM 643 CB HIS A 43 -17.130 -10.492 -1.525 1.00 0.34 C ATOM 644 CG HIS A 43 -17.804 -9.369 -0.741 1.00 0.39 C ATOM 645 ND1 HIS A 43 -18.671 -8.569 -1.209 1.00 0.41 N ATOM 646 CD2 HIS A 43 -17.636 -8.980 0.576 1.00 0.44 C ATOM 647 CE1 HIS A 43 -19.048 -7.737 -0.314 1.00 0.46 C ATOM 648 NE2 HIS A 43 -18.434 -7.936 0.842 1.00 0.47 N ATOM 0 H HIS A 43 -15.655 -9.198 -0.048 1.00 0.26 H new ATOM 0 HA HIS A 43 -15.100 -10.839 -2.254 1.00 0.25 H new ATOM 0 HB2 HIS A 43 -17.752 -10.786 -2.371 1.00 0.34 H new ATOM 0 HB3 HIS A 43 -17.012 -11.373 -0.894 1.00 0.34 H new ATOM 0 HD1 HIS A 43 -19.019 -8.587 -2.168 1.00 0.41 H new ATOM 0 HD2 HIS A 43 -16.965 -9.446 1.282 1.00 0.44 H new ATOM 0 HE1 HIS A 43 -19.782 -6.962 -0.482 1.00 0.46 H new ATOM 656 N GLY A 44 -14.910 -9.035 -4.035 1.00 0.30 N ATOM 657 CA GLY A 44 -14.994 -8.252 -5.300 1.00 0.34 C ATOM 658 C GLY A 44 -15.886 -7.012 -5.158 1.00 0.31 C ATOM 659 O GLY A 44 -16.450 -6.554 -6.131 1.00 0.46 O ATOM 0 H GLY A 44 -13.989 -9.420 -3.824 1.00 0.30 H new ATOM 0 HA2 GLY A 44 -13.993 -7.944 -5.602 1.00 0.34 H new ATOM 0 HA3 GLY A 44 -15.384 -8.889 -6.094 1.00 0.34 H new ATOM 663 N GLN A 45 -16.009 -6.486 -3.963 1.00 0.20 N ATOM 664 CA GLN A 45 -16.872 -5.279 -3.804 1.00 0.20 C ATOM 665 C GLN A 45 -16.492 -4.462 -2.567 1.00 0.19 C ATOM 666 O GLN A 45 -16.022 -4.998 -1.584 1.00 0.22 O ATOM 667 CB GLN A 45 -18.333 -5.726 -3.658 1.00 0.22 C ATOM 668 CG GLN A 45 -19.149 -5.154 -4.821 1.00 0.31 C ATOM 669 CD GLN A 45 -19.142 -3.626 -4.742 1.00 2.54 C ATOM 670 OE1 GLN A 45 -19.158 -3.054 -3.569 1.00 4.52 O flip ATOM 671 NE2 GLN A 45 -19.114 -2.941 -5.744 1.00 3.61 N flip ATOM 0 H GLN A 45 -15.562 -6.830 -3.113 1.00 0.20 H new ATOM 0 HA GLN A 45 -16.733 -4.653 -4.685 1.00 0.20 H new ATOM 0 HB2 GLN A 45 -18.395 -6.814 -3.654 1.00 0.22 H new ATOM 0 HB3 GLN A 45 -18.739 -5.380 -2.707 1.00 0.22 H new ATOM 0 HG2 GLN A 45 -18.728 -5.482 -5.771 1.00 0.31 H new ATOM 0 HG3 GLN A 45 -20.172 -5.527 -4.780 1.00 0.31 H new ATOM 0 HE21 GLN A 45 -19.101 -3.383 -6.663 1.00 3.61 H new ATOM 0 HE22 GLN A 45 -19.103 -1.924 -5.666 1.00 3.61 H new ATOM 680 N THR A 46 -16.710 -3.173 -2.651 1.00 0.16 N ATOM 681 CA THR A 46 -16.382 -2.285 -1.516 1.00 0.16 C ATOM 682 C THR A 46 -17.619 -2.003 -0.673 1.00 0.17 C ATOM 683 O THR A 46 -18.667 -2.579 -0.882 1.00 0.20 O ATOM 684 CB THR A 46 -15.917 -0.956 -2.085 1.00 0.19 C ATOM 685 OG1 THR A 46 -16.810 -0.663 -3.144 1.00 0.21 O ATOM 686 CG2 THR A 46 -14.550 -1.072 -2.753 1.00 0.21 C ATOM 0 H THR A 46 -17.104 -2.704 -3.466 1.00 0.16 H new ATOM 0 HA THR A 46 -15.621 -2.765 -0.900 1.00 0.16 H new ATOM 0 HB THR A 46 -15.876 -0.220 -1.282 1.00 0.19 H new ATOM 0 HG1 THR A 46 -16.561 0.191 -3.555 1.00 0.21 H new ATOM 0 HG21 THR A 46 -14.254 -0.100 -3.147 1.00 0.21 H new ATOM 0 HG22 THR A 46 -13.815 -1.406 -2.021 1.00 0.21 H new ATOM 0 HG23 THR A 46 -14.604 -1.793 -3.569 1.00 0.21 H new ATOM 694 N GLY A 47 -17.466 -1.117 0.266 1.00 0.18 N ATOM 695 CA GLY A 47 -18.623 -0.772 1.142 1.00 0.19 C ATOM 696 C GLY A 47 -18.170 -0.460 2.568 1.00 0.19 C ATOM 697 O GLY A 47 -16.992 -0.348 2.843 1.00 0.20 O ATOM 0 H GLY A 47 -16.599 -0.618 0.467 1.00 0.18 H new ATOM 0 HA2 GLY A 47 -19.150 0.089 0.730 1.00 0.19 H new ATOM 0 HA3 GLY A 47 -19.330 -1.601 1.157 1.00 0.19 H new ATOM 701 N MET A 48 -19.132 -0.325 3.441 1.00 0.18 N ATOM 702 CA MET A 48 -18.817 -0.018 4.860 1.00 0.18 C ATOM 703 C MET A 48 -18.992 -1.243 5.748 1.00 0.16 C ATOM 704 O MET A 48 -19.864 -2.059 5.526 1.00 0.15 O ATOM 705 CB MET A 48 -19.800 1.061 5.323 1.00 0.18 C ATOM 706 CG MET A 48 -19.627 2.307 4.449 1.00 0.20 C ATOM 707 SD MET A 48 -20.024 3.907 5.195 1.00 0.16 S ATOM 708 CE MET A 48 -18.364 4.290 5.805 1.00 0.62 C ATOM 0 H MET A 48 -20.126 -0.415 3.228 1.00 0.18 H new ATOM 0 HA MET A 48 -17.780 0.310 4.935 1.00 0.18 H new ATOM 0 HB2 MET A 48 -20.823 0.692 5.253 1.00 0.18 H new ATOM 0 HB3 MET A 48 -19.621 1.308 6.369 1.00 0.18 H new ATOM 0 HG2 MET A 48 -18.591 2.340 4.111 1.00 0.20 H new ATOM 0 HG3 MET A 48 -20.248 2.185 3.562 1.00 0.20 H new ATOM 0 HE1 MET A 48 -18.376 5.255 6.311 1.00 0.62 H new ATOM 0 HE2 MET A 48 -18.046 3.517 6.505 1.00 0.62 H new ATOM 0 HE3 MET A 48 -17.668 4.328 4.967 1.00 0.62 H new ATOM 718 N PHE A 49 -18.157 -1.341 6.741 1.00 0.15 N ATOM 719 CA PHE A 49 -18.251 -2.497 7.662 1.00 0.14 C ATOM 720 C PHE A 49 -17.787 -2.087 9.065 1.00 0.13 C ATOM 721 O PHE A 49 -16.842 -1.335 9.191 1.00 0.12 O ATOM 722 CB PHE A 49 -17.311 -3.606 7.170 1.00 0.14 C ATOM 723 CG PHE A 49 -15.870 -3.121 7.248 1.00 0.12 C ATOM 724 CD1 PHE A 49 -15.429 -2.116 6.414 1.00 0.08 C ATOM 725 CD2 PHE A 49 -14.998 -3.642 8.186 1.00 0.15 C ATOM 726 CE1 PHE A 49 -14.150 -1.640 6.524 1.00 0.08 C ATOM 727 CE2 PHE A 49 -13.735 -3.150 8.292 1.00 0.16 C ATOM 728 CZ PHE A 49 -13.306 -2.162 7.464 1.00 0.12 C ATOM 0 H PHE A 49 -17.417 -0.672 6.952 1.00 0.15 H new ATOM 0 HA PHE A 49 -19.285 -2.841 7.691 1.00 0.14 H new ATOM 0 HB2 PHE A 49 -17.438 -4.502 7.778 1.00 0.14 H new ATOM 0 HB3 PHE A 49 -17.559 -3.879 6.144 1.00 0.14 H new ATOM 0 HD1 PHE A 49 -16.095 -1.703 5.671 1.00 0.08 H new ATOM 0 HD2 PHE A 49 -15.321 -4.442 8.836 1.00 0.15 H new ATOM 0 HE1 PHE A 49 -13.808 -0.853 5.869 1.00 0.08 H new ATOM 0 HE2 PHE A 49 -13.067 -3.548 9.041 1.00 0.16 H new ATOM 0 HZ PHE A 49 -12.296 -1.788 7.549 1.00 0.12 H new ATOM 738 N PRO A 50 -18.441 -2.569 10.100 1.00 0.18 N ATOM 739 CA PRO A 50 -18.037 -2.213 11.459 1.00 0.17 C ATOM 740 C PRO A 50 -16.564 -2.551 11.673 1.00 0.16 C ATOM 741 O PRO A 50 -16.134 -3.655 11.405 1.00 0.29 O ATOM 742 CB PRO A 50 -18.921 -3.076 12.372 1.00 0.22 C ATOM 743 CG PRO A 50 -19.941 -3.814 11.470 1.00 0.25 C ATOM 744 CD PRO A 50 -19.596 -3.485 10.016 1.00 0.26 C ATOM 0 HA PRO A 50 -18.154 -1.148 11.661 1.00 0.17 H new ATOM 0 HB2 PRO A 50 -18.315 -3.790 12.929 1.00 0.22 H new ATOM 0 HB3 PRO A 50 -19.436 -2.455 13.105 1.00 0.22 H new ATOM 0 HG2 PRO A 50 -19.895 -4.890 11.640 1.00 0.25 H new ATOM 0 HG3 PRO A 50 -20.958 -3.498 11.703 1.00 0.25 H new ATOM 0 HD2 PRO A 50 -19.346 -4.386 9.455 1.00 0.26 H new ATOM 0 HD3 PRO A 50 -20.437 -3.015 9.506 1.00 0.26 H new ATOM 752 N ARG A 51 -15.824 -1.593 12.143 1.00 0.08 N ATOM 753 CA ARG A 51 -14.378 -1.836 12.376 1.00 0.24 C ATOM 754 C ARG A 51 -14.152 -2.825 13.517 1.00 0.23 C ATOM 755 O ARG A 51 -13.118 -3.452 13.596 1.00 0.35 O ATOM 756 CB ARG A 51 -13.731 -0.505 12.767 1.00 0.37 C ATOM 757 CG ARG A 51 -12.236 -0.728 12.990 1.00 0.72 C ATOM 758 CD ARG A 51 -11.923 -0.706 14.487 1.00 0.61 C ATOM 759 NE ARG A 51 -12.231 0.650 15.028 1.00 0.90 N ATOM 760 CZ ARG A 51 -11.304 1.313 15.664 1.00 1.60 C ATOM 761 NH1 ARG A 51 -10.707 0.752 16.678 1.00 1.55 N ATOM 762 NH2 ARG A 51 -11.003 2.518 15.263 1.00 2.80 N ATOM 0 H ARG A 51 -16.155 -0.656 12.375 1.00 0.08 H new ATOM 0 HA ARG A 51 -13.944 -2.251 11.466 1.00 0.24 H new ATOM 0 HB2 ARG A 51 -13.889 0.236 11.983 1.00 0.37 H new ATOM 0 HB3 ARG A 51 -14.193 -0.113 13.673 1.00 0.37 H new ATOM 0 HG2 ARG A 51 -11.934 -1.683 12.561 1.00 0.72 H new ATOM 0 HG3 ARG A 51 -11.664 0.046 12.479 1.00 0.72 H new ATOM 0 HD2 ARG A 51 -12.513 -1.461 15.006 1.00 0.61 H new ATOM 0 HD3 ARG A 51 -10.874 -0.949 14.656 1.00 0.61 H new ATOM 0 HE ARG A 51 -13.158 1.055 14.902 1.00 0.90 H new ATOM 0 HH11 ARG A 51 -10.966 -0.192 16.964 1.00 1.55 H new ATOM 0 HH12 ARG A 51 -9.980 1.257 17.185 1.00 1.55 H new ATOM 0 HH21 ARG A 51 -11.490 2.926 14.465 1.00 2.80 H new ATOM 0 HH22 ARG A 51 -10.281 3.051 15.748 1.00 2.80 H new ATOM 776 N ASN A 52 -15.116 -2.946 14.389 1.00 0.17 N ATOM 777 CA ASN A 52 -14.942 -3.897 15.519 1.00 0.26 C ATOM 778 C ASN A 52 -15.324 -5.310 15.117 1.00 0.32 C ATOM 779 O ASN A 52 -15.422 -6.188 15.952 1.00 0.52 O ATOM 780 CB ASN A 52 -15.829 -3.447 16.685 1.00 0.29 C ATOM 781 CG ASN A 52 -17.297 -3.683 16.321 1.00 3.06 C ATOM 782 OD1 ASN A 52 -17.796 -3.164 15.342 1.00 4.67 O ATOM 783 ND2 ASN A 52 -18.021 -4.458 17.081 1.00 4.02 N ATOM 0 H ASN A 52 -16.000 -2.437 14.369 1.00 0.17 H new ATOM 0 HA ASN A 52 -13.892 -3.899 15.811 1.00 0.26 H new ATOM 0 HB2 ASN A 52 -15.572 -4.001 17.588 1.00 0.29 H new ATOM 0 HB3 ASN A 52 -15.660 -2.392 16.900 1.00 0.29 H new ATOM 0 HD21 ASN A 52 -19.001 -4.626 16.852 1.00 4.02 H new ATOM 0 HD22 ASN A 52 -17.607 -4.896 17.904 1.00 4.02 H new ATOM 790 N TYR A 53 -15.529 -5.497 13.848 1.00 0.15 N ATOM 791 CA TYR A 53 -15.903 -6.844 13.352 1.00 0.18 C ATOM 792 C TYR A 53 -14.715 -7.454 12.623 1.00 0.20 C ATOM 793 O TYR A 53 -14.809 -8.505 12.022 1.00 0.24 O ATOM 794 CB TYR A 53 -17.082 -6.706 12.388 1.00 0.17 C ATOM 795 CG TYR A 53 -18.351 -7.174 13.090 1.00 0.18 C ATOM 796 CD1 TYR A 53 -18.911 -6.435 14.111 1.00 0.29 C ATOM 797 CD2 TYR A 53 -18.957 -8.342 12.696 1.00 0.11 C ATOM 798 CE1 TYR A 53 -20.069 -6.863 14.726 1.00 0.33 C ATOM 799 CE2 TYR A 53 -20.110 -8.768 13.306 1.00 0.13 C ATOM 800 CZ TYR A 53 -20.679 -8.034 14.328 1.00 0.24 C ATOM 801 OH TYR A 53 -21.841 -8.463 14.939 1.00 0.29 O ATOM 0 H TYR A 53 -15.454 -4.774 13.132 1.00 0.15 H new ATOM 0 HA TYR A 53 -16.185 -7.487 14.186 1.00 0.18 H new ATOM 0 HB2 TYR A 53 -17.188 -5.669 12.069 1.00 0.17 H new ATOM 0 HB3 TYR A 53 -16.907 -7.300 11.491 1.00 0.17 H new ATOM 0 HD1 TYR A 53 -18.441 -5.517 14.430 1.00 0.29 H new ATOM 0 HD2 TYR A 53 -18.523 -8.929 11.900 1.00 0.11 H new ATOM 0 HE1 TYR A 53 -20.501 -6.277 15.524 1.00 0.33 H new ATOM 0 HE2 TYR A 53 -20.577 -9.687 12.984 1.00 0.13 H new ATOM 0 HH TYR A 53 -22.133 -9.306 14.532 1.00 0.29 H new ATOM 811 N VAL A 54 -13.612 -6.759 12.706 1.00 0.19 N ATOM 812 CA VAL A 54 -12.373 -7.241 12.041 1.00 0.20 C ATOM 813 C VAL A 54 -11.191 -7.103 12.998 1.00 0.24 C ATOM 814 O VAL A 54 -11.343 -6.580 14.085 1.00 0.26 O ATOM 815 CB VAL A 54 -12.093 -6.370 10.818 1.00 0.18 C ATOM 816 CG1 VAL A 54 -13.109 -6.675 9.714 1.00 0.18 C ATOM 817 CG2 VAL A 54 -12.174 -4.893 11.197 1.00 0.15 C ATOM 0 H VAL A 54 -13.518 -5.876 13.208 1.00 0.19 H new ATOM 0 HA VAL A 54 -12.504 -8.284 11.752 1.00 0.20 H new ATOM 0 HB VAL A 54 -11.090 -6.590 10.453 1.00 0.18 H new ATOM 0 HG11 VAL A 54 -12.902 -6.049 8.846 1.00 0.18 H new ATOM 0 HG12 VAL A 54 -13.034 -7.725 9.431 1.00 0.18 H new ATOM 0 HG13 VAL A 54 -14.115 -6.468 10.078 1.00 0.18 H new ATOM 0 HG21 VAL A 54 -11.973 -4.280 10.318 1.00 0.15 H new ATOM 0 HG22 VAL A 54 -13.171 -4.669 11.575 1.00 0.15 H new ATOM 0 HG23 VAL A 54 -11.436 -4.674 11.968 1.00 0.15 H new ATOM 827 N THR A 55 -10.046 -7.579 12.591 1.00 0.27 N ATOM 828 CA THR A 55 -8.856 -7.472 13.474 1.00 0.32 C ATOM 829 C THR A 55 -7.621 -7.141 12.612 1.00 0.39 C ATOM 830 O THR A 55 -7.435 -7.743 11.573 1.00 0.34 O ATOM 831 CB THR A 55 -8.650 -8.823 14.149 1.00 0.23 C ATOM 832 OG1 THR A 55 -7.256 -8.938 14.368 1.00 0.11 O ATOM 833 CG2 THR A 55 -8.988 -9.944 13.175 1.00 0.21 C ATOM 0 H THR A 55 -9.886 -8.034 11.692 1.00 0.27 H new ATOM 0 HA THR A 55 -8.998 -6.691 14.221 1.00 0.32 H new ATOM 0 HB THR A 55 -9.260 -8.890 15.050 1.00 0.23 H new ATOM 0 HG1 THR A 55 -7.063 -9.794 14.805 1.00 0.11 H new ATOM 0 HG21 THR A 55 -8.839 -10.907 13.663 1.00 0.21 H new ATOM 0 HG22 THR A 55 -10.028 -9.853 12.862 1.00 0.21 H new ATOM 0 HG23 THR A 55 -8.339 -9.875 12.302 1.00 0.21 H new ATOM 841 N PRO A 56 -6.790 -6.201 13.032 1.00 0.67 N ATOM 842 CA PRO A 56 -5.598 -5.845 12.240 1.00 0.89 C ATOM 843 C PRO A 56 -4.571 -6.977 12.158 1.00 1.08 C ATOM 844 O PRO A 56 -4.378 -7.719 13.101 1.00 1.36 O ATOM 845 CB PRO A 56 -4.961 -4.670 13.000 1.00 1.32 C ATOM 846 CG PRO A 56 -5.709 -4.523 14.347 1.00 1.26 C ATOM 847 CD PRO A 56 -6.948 -5.420 14.282 1.00 0.85 C ATOM 0 HA PRO A 56 -5.889 -5.618 11.214 1.00 0.89 H new ATOM 0 HB2 PRO A 56 -3.900 -4.854 13.169 1.00 1.32 H new ATOM 0 HB3 PRO A 56 -5.037 -3.752 12.418 1.00 1.32 H new ATOM 0 HG2 PRO A 56 -5.066 -4.816 15.177 1.00 1.26 H new ATOM 0 HG3 PRO A 56 -5.995 -3.485 14.516 1.00 1.26 H new ATOM 0 HD2 PRO A 56 -7.008 -6.074 15.152 1.00 0.85 H new ATOM 0 HD3 PRO A 56 -7.863 -4.828 14.265 1.00 0.85 H new ATOM 855 N VAL A 57 -3.934 -7.078 11.020 1.00 1.06 N ATOM 856 CA VAL A 57 -2.909 -8.140 10.834 1.00 1.37 C ATOM 857 C VAL A 57 -1.548 -7.570 11.213 1.00 1.89 C ATOM 858 O VAL A 57 -0.541 -8.251 11.170 1.00 2.27 O ATOM 859 CB VAL A 57 -2.872 -8.542 9.350 1.00 1.17 C ATOM 860 CG1 VAL A 57 -2.305 -9.960 9.213 1.00 1.60 C ATOM 861 CG2 VAL A 57 -4.292 -8.510 8.784 1.00 0.76 C ATOM 0 H VAL A 57 -4.081 -6.470 10.214 1.00 1.06 H new ATOM 0 HA VAL A 57 -3.148 -9.005 11.453 1.00 1.37 H new ATOM 0 HB VAL A 57 -2.239 -7.845 8.801 1.00 1.17 H new ATOM 0 HG11 VAL A 57 -2.280 -10.242 8.160 1.00 1.60 H new ATOM 0 HG12 VAL A 57 -1.294 -9.989 9.620 1.00 1.60 H new ATOM 0 HG13 VAL A 57 -2.937 -10.659 9.761 1.00 1.60 H new ATOM 0 HG21 VAL A 57 -4.271 -8.794 7.732 1.00 0.76 H new ATOM 0 HG22 VAL A 57 -4.920 -9.209 9.336 1.00 0.76 H new ATOM 0 HG23 VAL A 57 -4.699 -7.503 8.880 1.00 0.76 H new ATOM 871 N ASN A 58 -1.562 -6.315 11.569 1.00 2.31 N ATOM 872 CA ASN A 58 -0.305 -5.631 11.963 1.00 2.90 C ATOM 873 C ASN A 58 -0.576 -4.649 13.095 1.00 3.29 C ATOM 874 O ASN A 58 -0.753 -5.045 14.230 1.00 2.57 O ATOM 875 CB ASN A 58 0.217 -4.867 10.737 1.00 2.81 C ATOM 876 CG ASN A 58 1.494 -4.110 11.104 1.00 3.07 C ATOM 877 OD1 ASN A 58 1.526 -2.895 11.124 1.00 4.45 O ATOM 878 ND2 ASN A 58 2.568 -4.790 11.400 1.00 3.55 N ATOM 0 H ASN A 58 -2.398 -5.732 11.603 1.00 2.31 H new ATOM 0 HA ASN A 58 0.428 -6.361 12.306 1.00 2.90 H new ATOM 0 HB2 ASN A 58 0.417 -5.562 9.922 1.00 2.81 H new ATOM 0 HB3 ASN A 58 -0.541 -4.169 10.382 1.00 2.81 H new ATOM 0 HD21 ASN A 58 3.429 -4.302 11.647 1.00 3.55 H new ATOM 0 HD22 ASN A 58 2.546 -5.810 11.385 1.00 3.55 H new ATOM 885 N ARG A 59 -0.588 -3.391 12.762 1.00 4.81 N ATOM 886 CA ARG A 59 -0.847 -2.344 13.792 1.00 5.47 C ATOM 887 C ARG A 59 -1.916 -2.808 14.781 1.00 6.49 C ATOM 888 O ARG A 59 -1.563 -2.936 15.943 1.00 5.81 O ATOM 889 CB ARG A 59 -1.357 -1.084 13.075 1.00 7.96 C ATOM 890 CG ARG A 59 -1.578 0.039 14.095 1.00 8.70 C ATOM 891 CD ARG A 59 -2.048 1.293 13.359 1.00 11.48 C ATOM 892 NE ARG A 59 -1.027 1.671 12.345 1.00 11.87 N ATOM 893 CZ ARG A 59 -0.787 2.934 12.125 1.00 13.05 C ATOM 894 NH1 ARG A 59 -0.031 3.586 12.968 1.00 13.64 N ATOM 895 NH2 ARG A 59 -1.319 3.506 11.079 1.00 13.68 N ATOM 896 OXT ARG A 59 -3.027 -3.012 14.320 1.00 8.38 O ATOM 0 H ARG A 59 -0.429 -3.039 11.818 1.00 4.81 H new ATOM 0 HA ARG A 59 0.074 -2.145 14.340 1.00 5.47 H new ATOM 0 HB2 ARG A 59 -0.637 -0.767 12.321 1.00 7.96 H new ATOM 0 HB3 ARG A 59 -2.289 -1.303 12.554 1.00 7.96 H new ATOM 0 HG2 ARG A 59 -2.320 -0.264 14.834 1.00 8.70 H new ATOM 0 HG3 ARG A 59 -0.654 0.244 14.636 1.00 8.70 H new ATOM 0 HD2 ARG A 59 -3.008 1.109 12.876 1.00 11.48 H new ATOM 0 HD3 ARG A 59 -2.198 2.110 14.065 1.00 11.48 H new ATOM 0 HE ARG A 59 -0.521 0.952 11.828 1.00 11.87 H new ATOM 0 HH11 ARG A 59 0.359 3.107 13.779 1.00 13.64 H new ATOM 0 HH12 ARG A 59 0.169 4.574 12.815 1.00 13.64 H new ATOM 0 HH21 ARG A 59 -1.912 2.966 10.449 1.00 13.68 H new ATOM 0 HH22 ARG A 59 -1.142 4.493 10.892 1.00 13.68 H new TER 910 ARG A 59