USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 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 38 LYS NZ :NH3+ 180:sc= -0.0341 (180deg=0) USER MOD Set 1.2: A 40 ASN : amide:sc= -1.45 K(o=-1.5,f=-3!) USER MOD Set 2.1: A 28 HIS : no HD1:sc= -0.164 X(o=-0.38,f=-0.22) USER MOD Set 2.2: A 31 TYR OH : rot 165:sc= -0.213 USER MOD Single : A 1 TYR N :NH3+ -142:sc= 1.45 (180deg=-0.0881) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.584 X(o=-0.58,f=-0.67) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00157 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.554 X(o=-0.55,f=-0.097) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.0204 F(o=-0.99,f=-0.02) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -50:sc= 0.616 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 165:sc= 2.03 USER MOD Single : A 24 GLN : amide:sc= -0.0892 X(o=-0.089,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.53 K(o=-1.5,f=-2.2) USER MOD Single : A 34 THR OG1 : rot 120:sc= -0.889 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.141 F(o=-1.7,f=-0.14) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -14.483 -6.418 13.682 1.00 51.41 N1+ ATOM 2 CA TYR A 1 -14.828 -5.471 12.627 1.00 75.50 C ATOM 3 C TYR A 1 -13.715 -5.385 11.587 1.00 70.34 C ATOM 4 O TYR A 1 -13.968 -5.444 10.384 1.00 35.44 O ATOM 5 CB TYR A 1 -15.094 -4.087 13.222 1.00 13.31 C ATOM 6 CG TYR A 1 -14.102 -3.686 14.290 1.00 71.22 C ATOM 7 CD1 TYR A 1 -14.281 -4.072 15.613 1.00 73.42 C ATOM 8 CD2 TYR A 1 -12.985 -2.922 13.976 1.00 52.34 C ATOM 9 CE1 TYR A 1 -13.376 -3.707 16.591 1.00 14.24 C ATOM 10 CE2 TYR A 1 -12.075 -2.553 14.949 1.00 54.34 C ATOM 11 CZ TYR A 1 -12.275 -2.948 16.254 1.00 12.45 C ATOM 12 OH TYR A 1 -11.373 -2.584 17.226 1.00 45.22 O ATOM 0 H1 TYR A 1 -15.334 -6.943 13.969 1.00 51.41 H new ATOM 0 H2 TYR A 1 -13.767 -7.085 13.330 1.00 51.41 H new ATOM 0 H3 TYR A 1 -14.102 -5.902 14.501 1.00 51.41 H new ATOM 0 HA TYR A 1 -15.733 -5.828 12.135 1.00 75.50 H new ATOM 0 HB2 TYR A 1 -15.073 -3.347 12.422 1.00 13.31 H new ATOM 0 HB3 TYR A 1 -16.098 -4.070 13.646 1.00 13.31 H new ATOM 0 HD1 TYR A 1 -15.142 -4.667 15.881 1.00 73.42 H new ATOM 0 HD2 TYR A 1 -12.825 -2.611 12.954 1.00 52.34 H new ATOM 0 HE1 TYR A 1 -13.530 -4.015 17.615 1.00 14.24 H new ATOM 0 HE2 TYR A 1 -11.212 -1.958 14.688 1.00 54.34 H new ATOM 0 HH TYR A 1 -10.655 -2.052 16.823 1.00 45.22 H new ATOM 21 N ARG A 2 -12.481 -5.245 12.061 1.00 23.43 N ATOM 22 CA ARG A 2 -11.328 -5.150 11.174 1.00 21.52 C ATOM 23 C ARG A 2 -10.031 -5.082 11.973 1.00 22.44 C ATOM 24 O ARG A 2 -9.530 -3.998 12.272 1.00 54.14 O ATOM 25 CB ARG A 2 -11.450 -3.919 10.275 1.00 44.24 C ATOM 26 CG ARG A 2 -10.228 -3.677 9.403 1.00 70.10 C ATOM 27 CD ARG A 2 -9.911 -4.889 8.541 1.00 64.11 C ATOM 28 NE ARG A 2 -9.131 -4.530 7.360 1.00 74.31 N ATOM 29 CZ ARG A 2 -9.619 -3.831 6.342 1.00 54.22 C ATOM 30 NH1 ARG A 2 -10.878 -3.416 6.360 1.00 22.30 N ATOM 31 NH2 ARG A 2 -8.846 -3.544 5.301 1.00 34.02 N ATOM 0 H ARG A 2 -12.254 -5.195 13.054 1.00 23.43 H new ATOM 0 HA ARG A 2 -11.305 -6.045 10.553 1.00 21.52 H new ATOM 0 HB2 ARG A 2 -12.325 -4.032 9.635 1.00 44.24 H new ATOM 0 HB3 ARG A 2 -11.621 -3.041 10.897 1.00 44.24 H new ATOM 0 HG2 ARG A 2 -10.401 -2.810 8.765 1.00 70.10 H new ATOM 0 HG3 ARG A 2 -9.370 -3.443 10.033 1.00 70.10 H new ATOM 0 HD2 ARG A 2 -9.359 -5.620 9.132 1.00 64.11 H new ATOM 0 HD3 ARG A 2 -10.840 -5.366 8.231 1.00 64.11 H new ATOM 0 HE ARG A 2 -8.158 -4.833 7.315 1.00 74.31 H new ATOM 0 HH11 ARG A 2 -11.475 -3.633 7.158 1.00 22.30 H new ATOM 0 HH12 ARG A 2 -11.249 -2.879 5.576 1.00 22.30 H new ATOM 0 HH21 ARG A 2 -7.877 -3.861 5.283 1.00 34.02 H new ATOM 0 HH22 ARG A 2 -9.222 -3.007 4.519 1.00 34.02 H new ATOM 42 N GLN A 3 -9.492 -6.248 12.318 1.00 3.43 N ATOM 43 CA GLN A 3 -8.254 -6.320 13.084 1.00 21.35 C ATOM 44 C GLN A 3 -7.510 -7.621 12.797 1.00 52.42 C ATOM 45 O GLN A 3 -8.081 -8.566 12.253 1.00 12.33 O ATOM 46 CB GLN A 3 -8.549 -6.209 14.581 1.00 3.23 C ATOM 47 CG GLN A 3 -8.904 -4.800 15.028 1.00 64.21 C ATOM 48 CD GLN A 3 -7.819 -3.793 14.702 1.00 24.20 C ATOM 49 OE1 GLN A 3 -6.628 -4.096 14.788 1.00 74.11 O ATOM 50 NE2 GLN A 3 -8.224 -2.587 14.324 1.00 13.01 N ATOM 0 H GLN A 3 -9.894 -7.155 12.079 1.00 3.43 H new ATOM 0 HA GLN A 3 -7.621 -5.486 12.782 1.00 21.35 H new ATOM 0 HB2 GLN A 3 -9.372 -6.879 14.831 1.00 3.23 H new ATOM 0 HB3 GLN A 3 -7.678 -6.550 15.141 1.00 3.23 H new ATOM 0 HG2 GLN A 3 -9.834 -4.494 14.548 1.00 64.21 H new ATOM 0 HG3 GLN A 3 -9.084 -4.799 16.103 1.00 64.21 H new ATOM 0 HE21 GLN A 3 -9.221 -2.379 14.266 1.00 13.01 H new ATOM 0 HE22 GLN A 3 -7.538 -1.869 14.091 1.00 13.01 H new ATOM 57 N SER A 4 -6.234 -7.660 13.163 1.00 24.24 N ATOM 58 CA SER A 4 -5.410 -8.843 12.940 1.00 10.50 C ATOM 59 C SER A 4 -4.842 -9.366 14.256 1.00 45.53 C ATOM 60 O SER A 4 -5.183 -8.873 15.331 1.00 52.31 O ATOM 61 CB SER A 4 -4.270 -8.521 11.971 1.00 11.25 C ATOM 62 OG SER A 4 -3.916 -9.659 11.206 1.00 53.21 O ATOM 0 H SER A 4 -5.747 -6.886 13.616 1.00 24.24 H new ATOM 0 HA SER A 4 -6.041 -9.618 12.504 1.00 10.50 H new ATOM 0 HB2 SER A 4 -4.571 -7.711 11.306 1.00 11.25 H new ATOM 0 HB3 SER A 4 -3.402 -8.170 12.529 1.00 11.25 H new ATOM 0 HG SER A 4 -3.187 -9.427 10.593 1.00 53.21 H new ATOM 67 N MET A 5 -3.974 -10.368 14.162 1.00 44.41 N ATOM 68 CA MET A 5 -3.357 -10.957 15.345 1.00 55.13 C ATOM 69 C MET A 5 -1.868 -10.632 15.401 1.00 50.31 C ATOM 70 O MET A 5 -1.369 -10.141 16.411 1.00 62.40 O ATOM 71 CB MET A 5 -3.560 -12.473 15.349 1.00 0.25 C ATOM 72 CG MET A 5 -5.015 -12.891 15.501 1.00 50.13 C ATOM 73 SD MET A 5 -5.244 -14.674 15.350 1.00 4.32 S ATOM 74 CE MET A 5 -6.970 -14.753 14.877 1.00 53.22 C ATOM 0 H MET A 5 -3.682 -10.789 13.280 1.00 44.41 H new ATOM 0 HA MET A 5 -3.837 -10.530 16.226 1.00 55.13 H new ATOM 0 HB2 MET A 5 -3.167 -12.887 14.420 1.00 0.25 H new ATOM 0 HB3 MET A 5 -2.979 -12.907 16.163 1.00 0.25 H new ATOM 0 HG2 MET A 5 -5.384 -12.562 16.472 1.00 50.13 H new ATOM 0 HG3 MET A 5 -5.615 -12.386 14.744 1.00 50.13 H new ATOM 0 HE1 MET A 5 -7.264 -15.794 14.745 1.00 53.22 H new ATOM 0 HE2 MET A 5 -7.582 -14.299 15.656 1.00 53.22 H new ATOM 0 HE3 MET A 5 -7.116 -14.214 13.941 1.00 53.22 H new ATOM 82 N ASN A 6 -1.165 -10.909 14.307 1.00 3.04 N ATOM 83 CA ASN A 6 0.268 -10.647 14.233 1.00 15.44 C ATOM 84 C ASN A 6 0.790 -10.876 12.818 1.00 21.50 C ATOM 85 O ASN A 6 0.151 -11.550 12.012 1.00 71.33 O ATOM 86 CB ASN A 6 1.023 -11.540 15.219 1.00 31.32 C ATOM 87 CG ASN A 6 0.403 -12.919 15.342 1.00 15.32 C ATOM 88 OD1 ASN A 6 -0.049 -13.314 16.417 1.00 11.24 O ATOM 89 ND2 ASN A 6 0.377 -13.657 14.238 1.00 64.10 N ATOM 0 H ASN A 6 -1.564 -11.314 13.460 1.00 3.04 H new ATOM 0 HA ASN A 6 0.436 -9.603 14.498 1.00 15.44 H new ATOM 0 HB2 ASN A 6 2.059 -11.638 14.896 1.00 31.32 H new ATOM 0 HB3 ASN A 6 1.038 -11.063 16.199 1.00 31.32 H new ATOM 0 HD21 ASN A 6 -0.029 -14.592 14.259 1.00 64.10 H new ATOM 0 HD22 ASN A 6 0.763 -13.288 13.369 1.00 64.10 H new ATOM 95 N ASN A 7 1.956 -10.310 12.524 1.00 25.44 N ATOM 96 CA ASN A 7 2.565 -10.453 11.207 1.00 34.30 C ATOM 97 C ASN A 7 4.002 -9.941 11.213 1.00 24.21 C ATOM 98 O ASN A 7 4.300 -8.902 11.803 1.00 54.52 O ATOM 99 CB ASN A 7 1.747 -9.696 10.160 1.00 61.01 C ATOM 100 CG ASN A 7 1.521 -8.246 10.541 1.00 42.35 C ATOM 101 OD1 ASN A 7 0.572 -8.010 11.439 1.00 41.25 O flip ATOM 102 ND2 ASN A 7 2.192 -7.347 10.033 1.00 13.22 N flip ATOM 0 H ASN A 7 2.498 -9.748 13.180 1.00 25.44 H new ATOM 0 HA ASN A 7 2.577 -11.513 10.953 1.00 34.30 H new ATOM 0 HB2 ASN A 7 2.261 -9.741 9.200 1.00 61.01 H new ATOM 0 HB3 ASN A 7 0.784 -10.189 10.029 1.00 61.01 H new ATOM 0 HD21 ASN A 7 2.912 -7.573 9.346 1.00 13.22 H new ATOM 0 HD22 ASN A 7 2.028 -6.376 10.299 1.00 13.22 H new ATOM 108 N PHE A 8 4.891 -10.679 10.555 1.00 14.21 N ATOM 109 CA PHE A 8 6.297 -10.301 10.484 1.00 3.44 C ATOM 110 C PHE A 8 6.454 -8.891 9.922 1.00 10.43 C ATOM 111 O PHE A 8 5.468 -8.230 9.594 1.00 74.20 O ATOM 112 CB PHE A 8 7.072 -11.296 9.620 1.00 70.33 C ATOM 113 CG PHE A 8 6.343 -11.698 8.369 1.00 20.42 C ATOM 114 CD1 PHE A 8 5.933 -10.745 7.453 1.00 43.34 C ATOM 115 CD2 PHE A 8 6.069 -13.032 8.111 1.00 12.31 C ATOM 116 CE1 PHE A 8 5.263 -11.111 6.301 1.00 63.10 C ATOM 117 CE2 PHE A 8 5.399 -13.405 6.962 1.00 73.15 C ATOM 118 CZ PHE A 8 4.994 -12.444 6.056 1.00 41.24 C ATOM 0 H PHE A 8 4.662 -11.543 10.063 1.00 14.21 H new ATOM 0 HA PHE A 8 6.703 -10.317 11.496 1.00 3.44 H new ATOM 0 HB2 PHE A 8 8.032 -10.857 9.347 1.00 70.33 H new ATOM 0 HB3 PHE A 8 7.285 -12.188 10.209 1.00 70.33 H new ATOM 0 HD1 PHE A 8 6.139 -9.702 7.641 1.00 43.34 H new ATOM 0 HD2 PHE A 8 6.383 -13.788 8.816 1.00 12.31 H new ATOM 0 HE1 PHE A 8 4.950 -10.357 5.594 1.00 63.10 H new ATOM 0 HE2 PHE A 8 5.192 -14.448 6.772 1.00 73.15 H new ATOM 0 HZ PHE A 8 4.468 -12.734 5.158 1.00 41.24 H new ATOM 127 N GLN A 9 7.698 -8.437 9.814 1.00 73.40 N ATOM 128 CA GLN A 9 7.984 -7.107 9.292 1.00 62.21 C ATOM 129 C GLN A 9 7.342 -6.909 7.924 1.00 53.00 C ATOM 130 O GLN A 9 6.685 -5.899 7.674 1.00 70.55 O ATOM 131 CB GLN A 9 9.495 -6.887 9.197 1.00 12.41 C ATOM 132 CG GLN A 9 10.223 -7.989 8.445 1.00 64.41 C ATOM 133 CD GLN A 9 11.731 -7.881 8.568 1.00 42.21 C ATOM 134 OE1 GLN A 9 12.362 -7.056 7.906 1.00 13.54 O ATOM 135 NE2 GLN A 9 12.318 -8.714 9.419 1.00 12.42 N ATOM 0 H GLN A 9 8.525 -8.971 10.081 1.00 73.40 H new ATOM 0 HA GLN A 9 7.560 -6.376 9.980 1.00 62.21 H new ATOM 0 HB2 GLN A 9 9.685 -5.934 8.703 1.00 12.41 H new ATOM 0 HB3 GLN A 9 9.907 -6.812 10.203 1.00 12.41 H new ATOM 0 HG2 GLN A 9 9.900 -8.958 8.825 1.00 64.41 H new ATOM 0 HG3 GLN A 9 9.944 -7.951 7.392 1.00 64.41 H new ATOM 0 HE21 GLN A 9 11.757 -9.382 9.948 1.00 12.42 H new ATOM 0 HE22 GLN A 9 13.330 -8.686 9.544 1.00 12.42 H new ATOM 142 N GLY A 10 7.537 -7.882 7.038 1.00 53.32 N ATOM 143 CA GLY A 10 6.971 -7.795 5.704 1.00 32.02 C ATOM 144 C GLY A 10 7.798 -8.537 4.674 1.00 71.32 C ATOM 145 O GLY A 10 7.941 -8.083 3.538 1.00 63.32 O ATOM 0 H GLY A 10 8.076 -8.728 7.220 1.00 53.32 H new ATOM 0 HA2 GLY A 10 5.960 -8.201 5.715 1.00 32.02 H new ATOM 0 HA3 GLY A 10 6.890 -6.747 5.414 1.00 32.02 H new ATOM 149 N LEU A 11 8.347 -9.680 5.070 1.00 54.11 N ATOM 150 CA LEU A 11 9.168 -10.487 4.172 1.00 2.33 C ATOM 151 C LEU A 11 8.360 -10.948 2.963 1.00 53.44 C ATOM 152 O LEU A 11 8.619 -10.529 1.835 1.00 71.11 O ATOM 153 CB LEU A 11 9.731 -11.698 4.915 1.00 72.42 C ATOM 154 CG LEU A 11 8.846 -12.282 6.016 1.00 1.14 C ATOM 155 CD1 LEU A 11 8.768 -13.796 5.893 1.00 70.13 C ATOM 156 CD2 LEU A 11 9.369 -11.884 7.389 1.00 4.33 C ATOM 0 H LEU A 11 8.239 -10.069 6.007 1.00 54.11 H new ATOM 0 HA LEU A 11 9.994 -9.869 3.820 1.00 2.33 H new ATOM 0 HB2 LEU A 11 9.936 -12.483 4.187 1.00 72.42 H new ATOM 0 HB3 LEU A 11 10.687 -11.416 5.357 1.00 72.42 H new ATOM 0 HG LEU A 11 7.841 -11.876 5.900 1.00 1.14 H new ATOM 0 HD11 LEU A 11 8.134 -14.193 6.685 1.00 70.13 H new ATOM 0 HD12 LEU A 11 8.346 -14.061 4.923 1.00 70.13 H new ATOM 0 HD13 LEU A 11 9.768 -14.220 5.982 1.00 70.13 H new ATOM 0 HD21 LEU A 11 8.726 -12.309 8.160 1.00 4.33 H new ATOM 0 HD22 LEU A 11 10.384 -12.260 7.515 1.00 4.33 H new ATOM 0 HD23 LEU A 11 9.371 -10.798 7.477 1.00 4.33 H new ATOM 167 N ARG A 12 7.379 -11.811 3.208 1.00 75.14 N ATOM 168 CA ARG A 12 6.532 -12.328 2.139 1.00 71.41 C ATOM 169 C ARG A 12 5.389 -11.364 1.836 1.00 61.01 C ATOM 170 O ARG A 12 4.923 -11.275 0.700 1.00 31.44 O ATOM 171 CB ARG A 12 5.971 -13.698 2.522 1.00 10.11 C ATOM 172 CG ARG A 12 7.041 -14.754 2.747 1.00 1.42 C ATOM 173 CD ARG A 12 7.993 -14.843 1.565 1.00 30.04 C ATOM 174 NE ARG A 12 7.298 -15.191 0.328 1.00 22.42 N ATOM 175 CZ ARG A 12 7.880 -15.192 -0.866 1.00 51.31 C ATOM 176 NH1 ARG A 12 9.159 -14.865 -0.984 1.00 63.20 N ATOM 177 NH2 ARG A 12 7.182 -15.519 -1.945 1.00 20.41 N ATOM 0 H ARG A 12 7.151 -12.167 4.136 1.00 75.14 H new ATOM 0 HA ARG A 12 7.144 -12.431 1.243 1.00 71.41 H new ATOM 0 HB2 ARG A 12 5.376 -13.597 3.430 1.00 10.11 H new ATOM 0 HB3 ARG A 12 5.297 -14.038 1.736 1.00 10.11 H new ATOM 0 HG2 ARG A 12 7.603 -14.518 3.651 1.00 1.42 H new ATOM 0 HG3 ARG A 12 6.569 -15.723 2.909 1.00 1.42 H new ATOM 0 HD2 ARG A 12 8.503 -13.888 1.438 1.00 30.04 H new ATOM 0 HD3 ARG A 12 8.760 -15.589 1.772 1.00 30.04 H new ATOM 0 HE ARG A 12 6.312 -15.447 0.384 1.00 22.42 H new ATOM 0 HH11 ARG A 12 9.699 -14.612 -0.157 1.00 63.20 H new ATOM 0 HH12 ARG A 12 9.603 -14.867 -1.902 1.00 63.20 H new ATOM 0 HH21 ARG A 12 6.197 -15.770 -1.859 1.00 20.41 H new ATOM 0 HH22 ARG A 12 7.630 -15.519 -2.861 1.00 20.41 H new ATOM 188 N SER A 13 4.943 -10.643 2.860 1.00 13.22 N ATOM 189 CA SER A 13 3.852 -9.689 2.704 1.00 12.23 C ATOM 190 C SER A 13 2.695 -10.308 1.924 1.00 31.34 C ATOM 191 O SER A 13 2.013 -9.627 1.159 1.00 53.34 O ATOM 192 CB SER A 13 4.346 -8.429 1.991 1.00 1.54 C ATOM 193 OG SER A 13 3.347 -7.422 1.985 1.00 71.51 O ATOM 0 H SER A 13 5.320 -10.702 3.806 1.00 13.22 H new ATOM 0 HA SER A 13 3.494 -9.419 3.698 1.00 12.23 H new ATOM 0 HB2 SER A 13 5.242 -8.054 2.486 1.00 1.54 H new ATOM 0 HB3 SER A 13 4.627 -8.673 0.967 1.00 1.54 H new ATOM 0 HG SER A 13 2.503 -7.800 1.661 1.00 71.51 H new ATOM 198 N PHE A 14 2.481 -11.604 2.125 1.00 62.32 N ATOM 199 CA PHE A 14 1.409 -12.317 1.441 1.00 3.01 C ATOM 200 C PHE A 14 1.395 -13.790 1.838 1.00 72.23 C ATOM 201 O PHE A 14 2.444 -14.397 2.050 1.00 13.30 O ATOM 202 CB PHE A 14 1.568 -12.187 -0.075 1.00 61.04 C ATOM 203 CG PHE A 14 0.683 -13.118 -0.853 1.00 33.22 C ATOM 204 CD1 PHE A 14 0.938 -14.480 -0.875 1.00 33.42 C ATOM 205 CD2 PHE A 14 -0.404 -12.633 -1.561 1.00 52.05 C ATOM 206 CE1 PHE A 14 0.125 -15.341 -1.590 1.00 25.12 C ATOM 207 CE2 PHE A 14 -1.221 -13.488 -2.277 1.00 61.42 C ATOM 208 CZ PHE A 14 -0.955 -14.843 -2.293 1.00 3.14 C ATOM 0 H PHE A 14 3.036 -12.182 2.756 1.00 62.32 H new ATOM 0 HA PHE A 14 0.461 -11.870 1.740 1.00 3.01 H new ATOM 0 HB2 PHE A 14 1.349 -11.160 -0.368 1.00 61.04 H new ATOM 0 HB3 PHE A 14 2.607 -12.380 -0.341 1.00 61.04 H new ATOM 0 HD1 PHE A 14 1.781 -14.874 -0.327 1.00 33.42 H new ATOM 0 HD2 PHE A 14 -0.616 -11.574 -1.554 1.00 52.05 H new ATOM 0 HE1 PHE A 14 0.334 -16.401 -1.599 1.00 25.12 H new ATOM 0 HE2 PHE A 14 -2.066 -13.097 -2.823 1.00 61.42 H new ATOM 0 HZ PHE A 14 -1.590 -15.512 -2.854 1.00 3.14 H new ATOM 217 N GLY A 15 0.197 -14.359 1.938 1.00 73.41 N ATOM 218 CA GLY A 15 0.069 -15.756 2.309 1.00 1.34 C ATOM 219 C GLY A 15 -1.331 -16.291 2.078 1.00 3.22 C ATOM 220 O GLY A 15 -1.736 -17.278 2.692 1.00 32.41 O ATOM 0 H GLY A 15 -0.686 -13.878 1.769 1.00 73.41 H new ATOM 0 HA2 GLY A 15 0.781 -16.348 1.734 1.00 1.34 H new ATOM 0 HA3 GLY A 15 0.331 -15.875 3.360 1.00 1.34 H new ATOM 224 N CYS A 16 -2.074 -15.636 1.192 1.00 2.44 N ATOM 225 CA CYS A 16 -3.438 -16.049 0.882 1.00 21.54 C ATOM 226 C CYS A 16 -3.824 -15.632 -0.533 1.00 1.23 C ATOM 227 O CYS A 16 -3.580 -14.497 -0.944 1.00 54.14 O ATOM 228 CB CYS A 16 -4.418 -15.444 1.890 1.00 25.52 C ATOM 229 SG CYS A 16 -3.924 -13.805 2.515 1.00 52.44 S ATOM 0 H CYS A 16 -1.754 -14.816 0.676 1.00 2.44 H new ATOM 0 HA CYS A 16 -3.486 -17.136 0.947 1.00 21.54 H new ATOM 0 HB2 CYS A 16 -5.399 -15.362 1.423 1.00 25.52 H new ATOM 0 HB3 CYS A 16 -4.523 -16.126 2.734 1.00 25.52 H new ATOM 233 N ARG A 17 -4.428 -16.556 -1.272 1.00 34.31 N ATOM 234 CA ARG A 17 -4.847 -16.285 -2.642 1.00 22.13 C ATOM 235 C ARG A 17 -5.876 -15.159 -2.682 1.00 51.24 C ATOM 236 O ARG A 17 -5.662 -14.130 -3.326 1.00 25.31 O ATOM 237 CB ARG A 17 -5.432 -17.547 -3.278 1.00 60.13 C ATOM 238 CG ARG A 17 -4.707 -17.985 -4.541 1.00 4.41 C ATOM 239 CD ARG A 17 -4.766 -16.911 -5.617 1.00 62.13 C ATOM 240 NE ARG A 17 -4.121 -17.342 -6.855 1.00 45.31 N ATOM 241 CZ ARG A 17 -3.708 -16.503 -7.799 1.00 2.33 C ATOM 242 NH1 ARG A 17 -3.871 -15.196 -7.647 1.00 4.54 N ATOM 243 NH2 ARG A 17 -3.129 -16.971 -8.897 1.00 14.45 N ATOM 0 H ARG A 17 -4.638 -17.499 -0.945 1.00 34.31 H new ATOM 0 HA ARG A 17 -3.970 -15.974 -3.209 1.00 22.13 H new ATOM 0 HB2 ARG A 17 -5.400 -18.358 -2.551 1.00 60.13 H new ATOM 0 HB3 ARG A 17 -6.482 -17.372 -3.514 1.00 60.13 H new ATOM 0 HG2 ARG A 17 -3.667 -18.209 -4.306 1.00 4.41 H new ATOM 0 HG3 ARG A 17 -5.154 -18.905 -4.918 1.00 4.41 H new ATOM 0 HD2 ARG A 17 -5.807 -16.657 -5.819 1.00 62.13 H new ATOM 0 HD3 ARG A 17 -4.282 -16.005 -5.252 1.00 62.13 H new ATOM 0 HE ARG A 17 -3.980 -18.341 -7.003 1.00 45.31 H new ATOM 0 HH11 ARG A 17 -4.314 -14.832 -6.804 1.00 4.54 H new ATOM 0 HH12 ARG A 17 -3.553 -14.554 -8.373 1.00 4.54 H new ATOM 0 HH21 ARG A 17 -3.001 -17.976 -9.017 1.00 14.45 H new ATOM 0 HH22 ARG A 17 -2.812 -16.326 -9.621 1.00 14.45 H new ATOM 254 N PHE A 18 -6.993 -15.360 -1.993 1.00 10.15 N ATOM 255 CA PHE A 18 -8.056 -14.362 -1.951 1.00 10.11 C ATOM 256 C PHE A 18 -8.805 -14.421 -0.623 1.00 1.44 C ATOM 257 O PHE A 18 -8.520 -15.263 0.227 1.00 35.13 O ATOM 258 CB PHE A 18 -9.033 -14.577 -3.109 1.00 33.23 C ATOM 259 CG PHE A 18 -8.677 -13.801 -4.345 1.00 62.42 C ATOM 260 CD1 PHE A 18 -7.795 -14.324 -5.277 1.00 75.11 C ATOM 261 CD2 PHE A 18 -9.223 -12.549 -4.574 1.00 0.44 C ATOM 262 CE1 PHE A 18 -7.466 -13.613 -6.416 1.00 20.12 C ATOM 263 CE2 PHE A 18 -8.898 -11.833 -5.710 1.00 74.14 C ATOM 264 CZ PHE A 18 -8.017 -12.365 -6.632 1.00 54.35 C ATOM 0 H PHE A 18 -7.187 -16.205 -1.456 1.00 10.15 H new ATOM 0 HA PHE A 18 -7.599 -13.377 -2.048 1.00 10.11 H new ATOM 0 HB2 PHE A 18 -9.067 -15.639 -3.353 1.00 33.23 H new ATOM 0 HB3 PHE A 18 -10.035 -14.292 -2.787 1.00 33.23 H new ATOM 0 HD1 PHE A 18 -7.360 -15.298 -5.112 1.00 75.11 H new ATOM 0 HD2 PHE A 18 -9.911 -12.127 -3.856 1.00 0.44 H new ATOM 0 HE1 PHE A 18 -6.779 -14.033 -7.136 1.00 20.12 H new ATOM 0 HE2 PHE A 18 -9.332 -10.858 -5.877 1.00 74.14 H new ATOM 0 HZ PHE A 18 -7.760 -11.806 -7.520 1.00 54.35 H new ATOM 273 N GLY A 19 -9.765 -13.517 -0.451 1.00 40.41 N ATOM 274 CA GLY A 19 -10.540 -13.481 0.776 1.00 72.02 C ATOM 275 C GLY A 19 -10.096 -12.373 1.710 1.00 43.41 C ATOM 276 O GLY A 19 -10.879 -11.483 2.047 1.00 52.45 O ATOM 0 H GLY A 19 -10.020 -12.809 -1.140 1.00 40.41 H new ATOM 0 HA2 GLY A 19 -11.594 -13.346 0.533 1.00 72.02 H new ATOM 0 HA3 GLY A 19 -10.451 -14.440 1.287 1.00 72.02 H new ATOM 280 N THR A 20 -8.837 -12.424 2.132 1.00 61.33 N ATOM 281 CA THR A 20 -8.291 -11.419 3.035 1.00 41.20 C ATOM 282 C THR A 20 -7.182 -10.619 2.361 1.00 3.45 C ATOM 283 O THR A 20 -7.016 -9.427 2.623 1.00 52.22 O ATOM 284 CB THR A 20 -7.737 -12.060 4.321 1.00 4.24 C ATOM 285 OG1 THR A 20 -6.915 -11.121 5.023 1.00 1.00 O ATOM 286 CG2 THR A 20 -6.929 -13.308 3.999 1.00 62.51 C ATOM 0 H THR A 20 -8.175 -13.152 1.862 1.00 61.33 H new ATOM 0 HA THR A 20 -9.111 -10.750 3.296 1.00 41.20 H new ATOM 0 HB THR A 20 -8.580 -12.345 4.950 1.00 4.24 H new ATOM 0 HG1 THR A 20 -6.568 -11.537 5.840 1.00 1.00 H new ATOM 0 HG21 THR A 20 -6.548 -13.743 4.923 1.00 62.51 H new ATOM 0 HG22 THR A 20 -7.566 -14.033 3.492 1.00 62.51 H new ATOM 0 HG23 THR A 20 -6.093 -13.043 3.351 1.00 62.51 H new ATOM 294 N CYS A 21 -6.425 -11.281 1.493 1.00 4.52 N ATOM 295 CA CYS A 21 -5.331 -10.631 0.781 1.00 35.55 C ATOM 296 C CYS A 21 -5.199 -11.186 -0.634 1.00 72.31 C ATOM 297 O CYS A 21 -5.395 -12.380 -0.867 1.00 55.21 O ATOM 298 CB CYS A 21 -4.017 -10.821 1.541 1.00 72.35 C ATOM 299 SG CYS A 21 -3.293 -12.484 1.368 1.00 64.43 S ATOM 0 H CYS A 21 -6.549 -12.268 1.265 1.00 4.52 H new ATOM 0 HA CYS A 21 -5.554 -9.566 0.715 1.00 35.55 H new ATOM 0 HB2 CYS A 21 -3.296 -10.084 1.189 1.00 72.35 H new ATOM 0 HB3 CYS A 21 -4.188 -10.619 2.598 1.00 72.35 H new ATOM 303 N THR A 22 -4.863 -10.313 -1.578 1.00 51.52 N ATOM 304 CA THR A 22 -4.705 -10.713 -2.970 1.00 32.42 C ATOM 305 C THR A 22 -4.237 -9.544 -3.830 1.00 24.20 C ATOM 306 O THR A 22 -4.059 -8.430 -3.336 1.00 62.44 O ATOM 307 CB THR A 22 -6.021 -11.266 -3.549 1.00 43.42 C ATOM 308 OG1 THR A 22 -5.779 -11.875 -4.821 1.00 72.14 O ATOM 309 CG2 THR A 22 -7.053 -10.158 -3.700 1.00 33.33 C ATOM 0 H THR A 22 -4.695 -9.322 -1.403 1.00 51.52 H new ATOM 0 HA THR A 22 -3.950 -11.499 -2.988 1.00 32.42 H new ATOM 0 HB THR A 22 -6.411 -12.013 -2.858 1.00 43.42 H new ATOM 0 HG1 THR A 22 -6.546 -12.433 -5.068 1.00 72.14 H new ATOM 0 HG21 THR A 22 -7.974 -10.572 -4.111 1.00 33.33 H new ATOM 0 HG22 THR A 22 -7.257 -9.716 -2.725 1.00 33.33 H new ATOM 0 HG23 THR A 22 -6.668 -9.392 -4.373 1.00 33.33 H new ATOM 317 N VAL A 23 -4.039 -9.804 -5.118 1.00 12.22 N ATOM 318 CA VAL A 23 -3.593 -8.773 -6.047 1.00 42.52 C ATOM 319 C VAL A 23 -4.497 -7.546 -5.982 1.00 20.52 C ATOM 320 O VAL A 23 -4.050 -6.422 -6.202 1.00 44.34 O ATOM 321 CB VAL A 23 -3.561 -9.297 -7.495 1.00 12.34 C ATOM 322 CG1 VAL A 23 -2.738 -10.573 -7.583 1.00 64.43 C ATOM 323 CG2 VAL A 23 -4.975 -9.528 -8.008 1.00 61.42 C ATOM 0 H VAL A 23 -4.181 -10.721 -5.542 1.00 12.22 H new ATOM 0 HA VAL A 23 -2.583 -8.493 -5.748 1.00 42.52 H new ATOM 0 HB VAL A 23 -3.088 -8.544 -8.126 1.00 12.34 H new ATOM 0 HG11 VAL A 23 -2.727 -10.928 -8.613 1.00 64.43 H new ATOM 0 HG12 VAL A 23 -1.717 -10.371 -7.258 1.00 64.43 H new ATOM 0 HG13 VAL A 23 -3.179 -11.335 -6.941 1.00 64.43 H new ATOM 0 HG21 VAL A 23 -4.934 -9.898 -9.032 1.00 61.42 H new ATOM 0 HG22 VAL A 23 -5.476 -10.262 -7.377 1.00 61.42 H new ATOM 0 HG23 VAL A 23 -5.529 -8.590 -7.983 1.00 61.42 H new ATOM 333 N GLN A 24 -5.771 -7.772 -5.676 1.00 34.22 N ATOM 334 CA GLN A 24 -6.738 -6.685 -5.582 1.00 71.15 C ATOM 335 C GLN A 24 -6.437 -5.792 -4.384 1.00 4.05 C ATOM 336 O GLN A 24 -6.477 -4.565 -4.484 1.00 10.44 O ATOM 337 CB GLN A 24 -8.157 -7.246 -5.473 1.00 44.14 C ATOM 338 CG GLN A 24 -8.881 -7.333 -6.806 1.00 15.33 C ATOM 339 CD GLN A 24 -10.384 -7.188 -6.665 1.00 42.33 C ATOM 340 OE1 GLN A 24 -11.026 -6.478 -7.440 1.00 60.24 O ATOM 341 NE2 GLN A 24 -10.953 -7.861 -5.673 1.00 31.03 N ATOM 0 H GLN A 24 -6.157 -8.698 -5.489 1.00 34.22 H new ATOM 0 HA GLN A 24 -6.662 -6.083 -6.488 1.00 71.15 H new ATOM 0 HB2 GLN A 24 -8.113 -8.240 -5.028 1.00 44.14 H new ATOM 0 HB3 GLN A 24 -8.736 -6.619 -4.795 1.00 44.14 H new ATOM 0 HG2 GLN A 24 -8.506 -6.555 -7.470 1.00 15.33 H new ATOM 0 HG3 GLN A 24 -8.655 -8.290 -7.276 1.00 15.33 H new ATOM 0 HE21 GLN A 24 -10.382 -8.437 -5.055 1.00 31.03 H new ATOM 0 HE22 GLN A 24 -11.961 -7.802 -5.529 1.00 31.03 H new ATOM 348 N LYS A 25 -6.135 -6.414 -3.249 1.00 13.14 N ATOM 349 CA LYS A 25 -5.827 -5.676 -2.030 1.00 63.50 C ATOM 350 C LYS A 25 -4.400 -5.137 -2.067 1.00 21.55 C ATOM 351 O LYS A 25 -4.077 -4.162 -1.388 1.00 25.22 O ATOM 352 CB LYS A 25 -6.013 -6.574 -0.804 1.00 53.43 C ATOM 353 CG LYS A 25 -7.466 -6.916 -0.517 1.00 62.53 C ATOM 354 CD LYS A 25 -7.967 -8.026 -1.425 1.00 21.04 C ATOM 355 CE LYS A 25 -9.301 -8.578 -0.946 1.00 61.30 C ATOM 356 NZ LYS A 25 -9.984 -9.373 -2.004 1.00 30.14 N1+ ATOM 0 H LYS A 25 -6.097 -7.428 -3.148 1.00 13.14 H new ATOM 0 HA LYS A 25 -6.514 -4.833 -1.962 1.00 63.50 H new ATOM 0 HB2 LYS A 25 -5.453 -7.497 -0.952 1.00 53.43 H new ATOM 0 HB3 LYS A 25 -5.586 -6.078 0.068 1.00 53.43 H new ATOM 0 HG2 LYS A 25 -7.570 -7.221 0.524 1.00 62.53 H new ATOM 0 HG3 LYS A 25 -8.083 -6.028 -0.652 1.00 62.53 H new ATOM 0 HD2 LYS A 25 -8.073 -7.646 -2.441 1.00 21.04 H new ATOM 0 HD3 LYS A 25 -7.231 -8.829 -1.460 1.00 21.04 H new ATOM 0 HE2 LYS A 25 -9.141 -9.204 -0.068 1.00 61.30 H new ATOM 0 HE3 LYS A 25 -9.945 -7.755 -0.638 1.00 61.30 H new ATOM 0 HZ1 LYS A 25 -10.889 -9.732 -1.639 1.00 30.14 H new ATOM 0 HZ2 LYS A 25 -10.160 -8.770 -2.833 1.00 30.14 H new ATOM 0 HZ3 LYS A 25 -9.381 -10.174 -2.281 1.00 30.14 H new ATOM 366 N LEU A 26 -3.552 -5.778 -2.862 1.00 61.15 N ATOM 367 CA LEU A 26 -2.159 -5.363 -2.988 1.00 51.33 C ATOM 368 C LEU A 26 -2.024 -4.200 -3.966 1.00 72.32 C ATOM 369 O LEU A 26 -1.310 -3.233 -3.703 1.00 5.14 O ATOM 370 CB LEU A 26 -1.295 -6.537 -3.452 1.00 21.04 C ATOM 371 CG LEU A 26 0.083 -6.178 -4.007 1.00 23.41 C ATOM 372 CD1 LEU A 26 0.960 -5.585 -2.915 1.00 45.42 C ATOM 373 CD2 LEU A 26 0.748 -7.404 -4.619 1.00 4.25 C ATOM 0 H LEU A 26 -3.804 -6.587 -3.429 1.00 61.15 H new ATOM 0 HA LEU A 26 -1.815 -5.032 -2.008 1.00 51.33 H new ATOM 0 HB2 LEU A 26 -1.160 -7.217 -2.611 1.00 21.04 H new ATOM 0 HB3 LEU A 26 -1.842 -7.084 -4.220 1.00 21.04 H new ATOM 0 HG LEU A 26 -0.045 -5.430 -4.789 1.00 23.41 H new ATOM 0 HD11 LEU A 26 1.937 -5.335 -3.329 1.00 45.42 H new ATOM 0 HD12 LEU A 26 0.491 -4.683 -2.522 1.00 45.42 H new ATOM 0 HD13 LEU A 26 1.081 -6.311 -2.111 1.00 45.42 H new ATOM 0 HD21 LEU A 26 1.728 -7.130 -5.009 1.00 4.25 H new ATOM 0 HD22 LEU A 26 0.864 -8.174 -3.856 1.00 4.25 H new ATOM 0 HD23 LEU A 26 0.129 -7.787 -5.430 1.00 4.25 H new ATOM 384 N ALA A 27 -2.716 -4.301 -5.097 1.00 11.23 N ATOM 385 CA ALA A 27 -2.677 -3.257 -6.113 1.00 10.33 C ATOM 386 C ALA A 27 -3.164 -1.925 -5.550 1.00 30.30 C ATOM 387 O ALA A 27 -2.897 -0.865 -6.117 1.00 34.30 O ATOM 388 CB ALA A 27 -3.514 -3.660 -7.317 1.00 74.31 C ATOM 0 H ALA A 27 -3.310 -5.096 -5.332 1.00 11.23 H new ATOM 0 HA ALA A 27 -1.642 -3.132 -6.430 1.00 10.33 H new ATOM 0 HB1 ALA A 27 -3.475 -2.871 -8.068 1.00 74.31 H new ATOM 0 HB2 ALA A 27 -3.120 -4.584 -7.741 1.00 74.31 H new ATOM 0 HB3 ALA A 27 -4.547 -3.815 -7.006 1.00 74.31 H new ATOM 394 N HIS A 28 -3.881 -1.987 -4.432 1.00 72.11 N ATOM 395 CA HIS A 28 -4.406 -0.786 -3.793 1.00 23.13 C ATOM 396 C HIS A 28 -3.291 0.223 -3.534 1.00 62.12 C ATOM 397 O HIS A 28 -3.535 1.427 -3.469 1.00 23.03 O ATOM 398 CB HIS A 28 -5.100 -1.143 -2.479 1.00 15.22 C ATOM 399 CG HIS A 28 -6.563 -1.427 -2.632 1.00 44.43 C ATOM 400 ND1 HIS A 28 -7.442 -1.444 -1.569 1.00 54.14 N ATOM 401 CD2 HIS A 28 -7.300 -1.703 -3.733 1.00 50.41 C ATOM 402 CE1 HIS A 28 -8.657 -1.720 -2.011 1.00 25.44 C ATOM 403 NE2 HIS A 28 -8.598 -1.881 -3.320 1.00 23.30 N ATOM 0 H HIS A 28 -4.111 -2.856 -3.950 1.00 72.11 H new ATOM 0 HA HIS A 28 -5.133 -0.334 -4.468 1.00 23.13 H new ATOM 0 HB2 HIS A 28 -4.612 -2.016 -2.046 1.00 15.22 H new ATOM 0 HB3 HIS A 28 -4.969 -0.322 -1.774 1.00 15.22 H new ATOM 0 HD2 HIS A 28 -6.936 -1.771 -4.747 1.00 50.41 H new ATOM 0 HE1 HIS A 28 -9.547 -1.800 -1.404 1.00 25.44 H new ATOM 0 HE2 HIS A 28 -9.388 -2.102 -3.926 1.00 23.30 H new ATOM 410 N GLN A 29 -2.068 -0.278 -3.388 1.00 72.01 N ATOM 411 CA GLN A 29 -0.917 0.581 -3.134 1.00 54.01 C ATOM 412 C GLN A 29 -0.101 0.786 -4.407 1.00 60.11 C ATOM 413 O GLN A 29 0.679 1.733 -4.509 1.00 11.44 O ATOM 414 CB GLN A 29 -0.035 -0.024 -2.041 1.00 44.34 C ATOM 415 CG GLN A 29 0.509 -1.399 -2.389 1.00 20.34 C ATOM 416 CD GLN A 29 1.871 -1.661 -1.776 1.00 25.22 C ATOM 417 OE1 GLN A 29 2.902 -1.447 -2.413 1.00 22.52 O ATOM 418 NE2 GLN A 29 1.881 -2.127 -0.532 1.00 14.30 N ATOM 0 H GLN A 29 -1.849 -1.273 -3.441 1.00 72.01 H new ATOM 0 HA GLN A 29 -1.285 1.551 -2.799 1.00 54.01 H new ATOM 0 HB2 GLN A 29 0.800 0.649 -1.846 1.00 44.34 H new ATOM 0 HB3 GLN A 29 -0.611 -0.093 -1.118 1.00 44.34 H new ATOM 0 HG2 GLN A 29 -0.192 -2.160 -2.046 1.00 20.34 H new ATOM 0 HG3 GLN A 29 0.578 -1.494 -3.473 1.00 20.34 H new ATOM 0 HE21 GLN A 29 1.002 -2.290 -0.041 1.00 14.30 H new ATOM 0 HE22 GLN A 29 2.768 -2.322 -0.068 1.00 14.30 H new ATOM 425 N ILE A 30 -0.286 -0.107 -5.373 1.00 42.00 N ATOM 426 CA ILE A 30 0.433 -0.023 -6.639 1.00 25.03 C ATOM 427 C ILE A 30 0.248 1.346 -7.285 1.00 54.14 C ATOM 428 O ILE A 30 1.146 1.852 -7.957 1.00 43.41 O ATOM 429 CB ILE A 30 -0.033 -1.111 -7.623 1.00 74.33 C ATOM 430 CG1 ILE A 30 0.790 -2.388 -7.434 1.00 2.33 C ATOM 431 CG2 ILE A 30 0.079 -0.611 -9.056 1.00 73.14 C ATOM 432 CD1 ILE A 30 1.003 -2.758 -5.982 1.00 61.21 C ATOM 0 H ILE A 30 -0.927 -0.897 -5.304 1.00 42.00 H new ATOM 0 HA ILE A 30 1.489 -0.176 -6.415 1.00 25.03 H new ATOM 0 HB ILE A 30 -1.079 -1.341 -7.418 1.00 74.33 H new ATOM 0 HG12 ILE A 30 0.289 -3.212 -7.941 1.00 2.33 H new ATOM 0 HG13 ILE A 30 1.760 -2.260 -7.915 1.00 2.33 H new ATOM 0 HG21 ILE A 30 -0.254 -1.391 -9.741 1.00 73.14 H new ATOM 0 HG22 ILE A 30 -0.545 0.274 -9.183 1.00 73.14 H new ATOM 0 HG23 ILE A 30 1.117 -0.357 -9.273 1.00 73.14 H new ATOM 0 HD11 ILE A 30 1.594 -3.672 -5.922 1.00 61.21 H new ATOM 0 HD12 ILE A 30 1.531 -1.951 -5.475 1.00 61.21 H new ATOM 0 HD13 ILE A 30 0.038 -2.918 -5.502 1.00 61.21 H new ATOM 443 N TYR A 31 -0.922 1.939 -7.077 1.00 12.24 N ATOM 444 CA TYR A 31 -1.226 3.249 -7.640 1.00 43.42 C ATOM 445 C TYR A 31 -1.200 4.326 -6.559 1.00 74.12 C ATOM 446 O TYR A 31 -1.723 5.424 -6.751 1.00 23.45 O ATOM 447 CB TYR A 31 -2.595 3.229 -8.323 1.00 64.55 C ATOM 448 CG TYR A 31 -3.707 2.720 -7.435 1.00 34.43 C ATOM 449 CD1 TYR A 31 -4.313 3.552 -6.502 1.00 54.33 C ATOM 450 CD2 TYR A 31 -4.151 1.407 -7.529 1.00 74.20 C ATOM 451 CE1 TYR A 31 -5.330 3.090 -5.688 1.00 51.25 C ATOM 452 CE2 TYR A 31 -5.168 0.937 -6.720 1.00 43.25 C ATOM 453 CZ TYR A 31 -5.754 1.783 -5.802 1.00 30.23 C ATOM 454 OH TYR A 31 -6.767 1.319 -4.993 1.00 65.31 O ATOM 0 H TYR A 31 -1.676 1.533 -6.522 1.00 12.24 H new ATOM 0 HA TYR A 31 -0.461 3.484 -8.380 1.00 43.42 H new ATOM 0 HB2 TYR A 31 -2.840 4.237 -8.656 1.00 64.55 H new ATOM 0 HB3 TYR A 31 -2.538 2.604 -9.214 1.00 64.55 H new ATOM 0 HD1 TYR A 31 -3.984 4.577 -6.411 1.00 54.33 H new ATOM 0 HD2 TYR A 31 -3.693 0.742 -8.247 1.00 74.20 H new ATOM 0 HE1 TYR A 31 -5.790 3.749 -4.967 1.00 51.25 H new ATOM 0 HE2 TYR A 31 -5.502 -0.086 -6.806 1.00 43.25 H new ATOM 0 HH TYR A 31 -7.108 0.472 -5.349 1.00 65.31 H new ATOM 463 N GLN A 32 -0.586 4.002 -5.426 1.00 4.23 N ATOM 464 CA GLN A 32 -0.491 4.942 -4.314 1.00 11.45 C ATOM 465 C GLN A 32 0.862 5.644 -4.308 1.00 14.51 C ATOM 466 O GLN A 32 0.981 6.781 -3.851 1.00 51.43 O ATOM 467 CB GLN A 32 -0.708 4.216 -2.985 1.00 34.33 C ATOM 468 CG GLN A 32 -2.173 4.060 -2.608 1.00 21.11 C ATOM 469 CD GLN A 32 -2.366 3.252 -1.340 1.00 2.44 C ATOM 470 OE1 GLN A 32 -1.408 2.964 -0.621 1.00 53.51 O ATOM 471 NE2 GLN A 32 -3.610 2.883 -1.057 1.00 33.11 N ATOM 0 H GLN A 32 -0.147 3.097 -5.253 1.00 4.23 H new ATOM 0 HA GLN A 32 -1.269 5.695 -4.440 1.00 11.45 H new ATOM 0 HB2 GLN A 32 -0.249 3.229 -3.041 1.00 34.33 H new ATOM 0 HB3 GLN A 32 -0.194 4.762 -2.194 1.00 34.33 H new ATOM 0 HG2 GLN A 32 -2.618 5.047 -2.477 1.00 21.11 H new ATOM 0 HG3 GLN A 32 -2.706 3.577 -3.427 1.00 21.11 H new ATOM 0 HE21 GLN A 32 -4.374 3.144 -1.681 1.00 33.11 H new ATOM 0 HE22 GLN A 32 -3.802 2.339 -0.216 1.00 33.11 H new ATOM 478 N PHE A 33 1.880 4.959 -4.819 1.00 44.14 N ATOM 479 CA PHE A 33 3.226 5.518 -4.872 1.00 34.32 C ATOM 480 C PHE A 33 3.478 6.205 -6.211 1.00 74.33 C ATOM 481 O PHE A 33 4.433 6.966 -6.361 1.00 45.44 O ATOM 482 CB PHE A 33 4.266 4.418 -4.645 1.00 1.51 C ATOM 483 CG PHE A 33 4.414 3.484 -5.812 1.00 34.43 C ATOM 484 CD1 PHE A 33 5.273 3.788 -6.856 1.00 20.12 C ATOM 485 CD2 PHE A 33 3.693 2.301 -5.863 1.00 72.05 C ATOM 486 CE1 PHE A 33 5.409 2.929 -7.930 1.00 71.54 C ATOM 487 CE2 PHE A 33 3.826 1.438 -6.936 1.00 64.23 C ATOM 488 CZ PHE A 33 4.686 1.753 -7.970 1.00 63.11 C ATOM 0 H PHE A 33 1.799 4.017 -5.202 1.00 44.14 H new ATOM 0 HA PHE A 33 3.315 6.262 -4.081 1.00 34.32 H new ATOM 0 HB2 PHE A 33 5.231 4.879 -4.434 1.00 1.51 H new ATOM 0 HB3 PHE A 33 3.988 3.843 -3.762 1.00 1.51 H new ATOM 0 HD1 PHE A 33 5.842 4.706 -6.830 1.00 20.12 H new ATOM 0 HD2 PHE A 33 3.020 2.050 -5.056 1.00 72.05 H new ATOM 0 HE1 PHE A 33 6.081 3.177 -8.738 1.00 71.54 H new ATOM 0 HE2 PHE A 33 3.258 0.520 -6.965 1.00 64.23 H new ATOM 0 HZ PHE A 33 4.793 1.081 -8.808 1.00 63.11 H new ATOM 497 N THR A 34 2.615 5.928 -7.183 1.00 13.22 N ATOM 498 CA THR A 34 2.744 6.515 -8.510 1.00 1.31 C ATOM 499 C THR A 34 1.493 7.302 -8.887 1.00 12.31 C ATOM 500 O THR A 34 1.580 8.402 -9.433 1.00 65.31 O ATOM 501 CB THR A 34 3.000 5.437 -9.580 1.00 41.02 C ATOM 502 OG1 THR A 34 2.846 5.999 -10.888 1.00 15.11 O ATOM 503 CG2 THR A 34 2.043 4.267 -9.409 1.00 54.55 C ATOM 0 H THR A 34 1.818 5.300 -7.076 1.00 13.22 H new ATOM 0 HA THR A 34 3.599 7.191 -8.474 1.00 1.31 H new ATOM 0 HB THR A 34 4.020 5.072 -9.460 1.00 41.02 H new ATOM 0 HG1 THR A 34 3.687 5.912 -11.383 1.00 15.11 H new ATOM 0 HG21 THR A 34 2.243 3.518 -10.176 1.00 54.55 H new ATOM 0 HG22 THR A 34 2.183 3.823 -8.423 1.00 54.55 H new ATOM 0 HG23 THR A 34 1.016 4.620 -9.505 1.00 54.55 H new ATOM 511 N ASP A 35 0.330 6.731 -8.592 1.00 43.22 N ATOM 512 CA ASP A 35 -0.940 7.380 -8.899 1.00 23.21 C ATOM 513 C ASP A 35 -1.018 7.750 -10.376 1.00 12.20 C ATOM 514 O ASP A 35 -0.749 8.890 -10.757 1.00 34.32 O ATOM 515 CB ASP A 35 -1.118 8.631 -8.036 1.00 41.34 C ATOM 516 CG ASP A 35 -2.531 9.178 -8.096 1.00 50.10 C ATOM 517 OD1 ASP A 35 -3.372 8.742 -7.282 1.00 50.15 O ATOM 518 OD2 ASP A 35 -2.795 10.044 -8.956 1.00 74.05 O ATOM 0 H ASP A 35 0.240 5.821 -8.141 1.00 43.22 H new ATOM 0 HA ASP A 35 -1.743 6.677 -8.677 1.00 23.21 H new ATOM 0 HB2 ASP A 35 -0.866 8.395 -7.002 1.00 41.34 H new ATOM 0 HB3 ASP A 35 -0.419 9.400 -8.367 1.00 41.34 H new ATOM 522 N LYS A 36 -1.386 6.779 -11.205 1.00 54.01 N ATOM 523 CA LYS A 36 -1.501 7.001 -12.641 1.00 70.21 C ATOM 524 C LYS A 36 -2.925 7.393 -13.020 1.00 13.14 C ATOM 525 O LYS A 36 -3.170 8.507 -13.484 1.00 53.41 O ATOM 526 CB LYS A 36 -1.087 5.743 -13.407 1.00 32.42 C ATOM 527 CG LYS A 36 0.324 5.276 -13.093 1.00 10.03 C ATOM 528 CD LYS A 36 1.349 6.355 -13.397 1.00 61.33 C ATOM 529 CE LYS A 36 1.344 6.729 -14.871 1.00 4.33 C ATOM 530 NZ LYS A 36 2.724 6.861 -15.415 1.00 13.15 N1+ ATOM 0 H LYS A 36 -1.610 5.830 -10.906 1.00 54.01 H new ATOM 0 HA LYS A 36 -0.834 7.820 -12.910 1.00 70.21 H new ATOM 0 HB2 LYS A 36 -1.787 4.940 -13.175 1.00 32.42 H new ATOM 0 HB3 LYS A 36 -1.167 5.936 -14.477 1.00 32.42 H new ATOM 0 HG2 LYS A 36 0.390 4.996 -12.042 1.00 10.03 H new ATOM 0 HG3 LYS A 36 0.551 4.383 -13.675 1.00 10.03 H new ATOM 0 HD2 LYS A 36 1.137 7.239 -12.796 1.00 61.33 H new ATOM 0 HD3 LYS A 36 2.342 6.006 -13.112 1.00 61.33 H new ATOM 0 HE2 LYS A 36 0.802 5.971 -15.436 1.00 4.33 H new ATOM 0 HE3 LYS A 36 0.809 7.669 -15.005 1.00 4.33 H new ATOM 0 HZ1 LYS A 36 2.677 7.117 -16.422 1.00 13.15 H new ATOM 0 HZ2 LYS A 36 3.234 7.602 -14.893 1.00 13.15 H new ATOM 0 HZ3 LYS A 36 3.226 5.956 -15.311 1.00 13.15 H new ATOM 540 N ASP A 37 -3.861 6.472 -12.817 1.00 44.20 N ATOM 541 CA ASP A 37 -5.263 6.723 -13.134 1.00 50.55 C ATOM 542 C ASP A 37 -5.941 7.510 -12.016 1.00 73.44 C ATOM 543 O ASP A 37 -5.319 7.832 -11.004 1.00 23.23 O ATOM 544 CB ASP A 37 -6.000 5.403 -13.365 1.00 62.41 C ATOM 545 CG ASP A 37 -6.201 5.102 -14.837 1.00 2.43 C ATOM 546 OD1 ASP A 37 -6.866 5.908 -15.521 1.00 5.42 O ATOM 547 OD2 ASP A 37 -5.695 4.060 -15.305 1.00 41.33 O ATOM 0 H ASP A 37 -3.675 5.545 -12.434 1.00 44.20 H new ATOM 0 HA ASP A 37 -5.303 7.317 -14.047 1.00 50.55 H new ATOM 0 HB2 ASP A 37 -5.437 4.591 -12.905 1.00 62.41 H new ATOM 0 HB3 ASP A 37 -6.970 5.440 -12.869 1.00 62.41 H new ATOM 551 N LYS A 38 -7.219 7.817 -12.208 1.00 44.41 N ATOM 552 CA LYS A 38 -7.983 8.566 -11.217 1.00 60.35 C ATOM 553 C LYS A 38 -8.552 7.635 -10.151 1.00 62.22 C ATOM 554 O LYS A 38 -8.993 6.526 -10.453 1.00 63.05 O ATOM 555 CB LYS A 38 -9.118 9.338 -11.895 1.00 22.34 C ATOM 556 CG LYS A 38 -9.966 10.146 -10.928 1.00 0.03 C ATOM 557 CD LYS A 38 -9.274 11.437 -10.525 1.00 12.31 C ATOM 558 CE LYS A 38 -9.000 11.479 -9.030 1.00 62.31 C ATOM 559 NZ LYS A 38 -9.098 12.862 -8.486 1.00 40.23 N1+ ATOM 0 H LYS A 38 -7.748 7.559 -13.041 1.00 44.41 H new ATOM 0 HA LYS A 38 -7.309 9.273 -10.734 1.00 60.35 H new ATOM 0 HB2 LYS A 38 -8.694 10.009 -12.642 1.00 22.34 H new ATOM 0 HB3 LYS A 38 -9.759 8.634 -12.426 1.00 22.34 H new ATOM 0 HG2 LYS A 38 -10.927 10.376 -11.389 1.00 0.03 H new ATOM 0 HG3 LYS A 38 -10.173 9.550 -10.039 1.00 0.03 H new ATOM 0 HD2 LYS A 38 -8.335 11.534 -11.071 1.00 12.31 H new ATOM 0 HD3 LYS A 38 -9.895 12.287 -10.806 1.00 12.31 H new ATOM 0 HE2 LYS A 38 -9.710 10.834 -8.513 1.00 62.31 H new ATOM 0 HE3 LYS A 38 -8.005 11.081 -8.832 1.00 62.31 H new ATOM 0 HZ1 LYS A 38 -8.905 12.848 -7.464 1.00 40.23 H new ATOM 0 HZ2 LYS A 38 -8.403 13.472 -8.961 1.00 40.23 H new ATOM 0 HZ3 LYS A 38 -10.055 13.233 -8.652 1.00 40.23 H new ATOM 569 N ASP A 39 -8.539 8.094 -8.904 1.00 54.52 N ATOM 570 CA ASP A 39 -9.057 7.303 -7.794 1.00 24.33 C ATOM 571 C ASP A 39 -10.161 8.056 -7.058 1.00 74.25 C ATOM 572 O ASP A 39 -10.080 8.270 -5.850 1.00 25.21 O ATOM 573 CB ASP A 39 -7.929 6.949 -6.823 1.00 24.02 C ATOM 574 CG ASP A 39 -8.343 5.897 -5.813 1.00 14.01 C ATOM 575 OD1 ASP A 39 -8.955 4.889 -6.223 1.00 40.24 O ATOM 576 OD2 ASP A 39 -8.054 6.082 -4.612 1.00 71.14 O ATOM 0 H ASP A 39 -8.176 9.009 -8.637 1.00 54.52 H new ATOM 0 HA ASP A 39 -9.478 6.384 -8.201 1.00 24.33 H new ATOM 0 HB2 ASP A 39 -7.068 6.589 -7.386 1.00 24.02 H new ATOM 0 HB3 ASP A 39 -7.611 7.849 -6.296 1.00 24.02 H new ATOM 580 N ASN A 40 -11.191 8.455 -7.796 1.00 54.14 N ATOM 581 CA ASN A 40 -12.311 9.186 -7.214 1.00 74.30 C ATOM 582 C ASN A 40 -13.642 8.619 -7.702 1.00 42.10 C ATOM 583 O ASN A 40 -14.640 9.335 -7.785 1.00 64.13 O ATOM 584 CB ASN A 40 -12.217 10.671 -7.568 1.00 43.14 C ATOM 585 CG ASN A 40 -11.304 11.432 -6.625 1.00 72.24 C ATOM 586 OD1 ASN A 40 -10.453 10.844 -5.957 1.00 11.21 O ATOM 587 ND2 ASN A 40 -11.478 12.748 -6.568 1.00 31.32 N ATOM 0 H ASN A 40 -11.274 8.285 -8.798 1.00 54.14 H new ATOM 0 HA ASN A 40 -12.263 9.074 -6.131 1.00 74.30 H new ATOM 0 HB2 ASN A 40 -11.850 10.776 -8.589 1.00 43.14 H new ATOM 0 HB3 ASN A 40 -13.213 11.112 -7.540 1.00 43.14 H new ATOM 0 HD21 ASN A 40 -10.894 13.314 -5.952 1.00 31.32 H new ATOM 0 HD22 ASN A 40 -12.196 13.193 -7.140 1.00 31.32 H new ATOM 593 N VAL A 41 -13.648 7.329 -8.021 1.00 33.14 N ATOM 594 CA VAL A 41 -14.856 6.665 -8.498 1.00 52.42 C ATOM 595 C VAL A 41 -15.818 6.385 -7.349 1.00 34.44 C ATOM 596 O VAL A 41 -15.399 6.046 -6.243 1.00 71.24 O ATOM 597 CB VAL A 41 -14.524 5.341 -9.211 1.00 51.34 C ATOM 598 CG1 VAL A 41 -15.800 4.606 -9.593 1.00 23.04 C ATOM 599 CG2 VAL A 41 -13.662 5.599 -10.438 1.00 45.24 C ATOM 0 H VAL A 41 -12.830 6.723 -7.958 1.00 33.14 H new ATOM 0 HA VAL A 41 -15.331 7.342 -9.209 1.00 52.42 H new ATOM 0 HB VAL A 41 -13.960 4.710 -8.524 1.00 51.34 H new ATOM 0 HG11 VAL A 41 -15.546 3.673 -10.096 1.00 23.04 H new ATOM 0 HG12 VAL A 41 -16.377 4.388 -8.694 1.00 23.04 H new ATOM 0 HG13 VAL A 41 -16.392 5.229 -10.263 1.00 23.04 H new ATOM 0 HG21 VAL A 41 -13.437 4.653 -10.930 1.00 45.24 H new ATOM 0 HG22 VAL A 41 -14.199 6.249 -11.129 1.00 45.24 H new ATOM 0 HG23 VAL A 41 -12.732 6.081 -10.135 1.00 45.24 H new ATOM 609 N ALA A 42 -17.112 6.527 -7.620 1.00 71.25 N ATOM 610 CA ALA A 42 -18.134 6.286 -6.610 1.00 34.15 C ATOM 611 C ALA A 42 -19.189 5.309 -7.120 1.00 22.04 C ATOM 612 O ALA A 42 -19.372 5.127 -8.323 1.00 62.22 O ATOM 613 CB ALA A 42 -18.784 7.596 -6.192 1.00 41.32 C ATOM 0 H ALA A 42 -17.476 6.808 -8.530 1.00 71.25 H new ATOM 0 HA ALA A 42 -17.652 5.840 -5.740 1.00 34.15 H new ATOM 0 HB1 ALA A 42 -19.545 7.400 -5.437 1.00 41.32 H new ATOM 0 HB2 ALA A 42 -18.027 8.262 -5.779 1.00 41.32 H new ATOM 0 HB3 ALA A 42 -19.246 8.066 -7.060 1.00 41.32 H new ATOM 619 N PRO A 43 -19.901 4.663 -6.183 1.00 44.32 N ATOM 620 CA PRO A 43 -20.950 3.695 -6.514 1.00 61.41 C ATOM 621 C PRO A 43 -22.177 4.357 -7.130 1.00 33.51 C ATOM 622 O PRO A 43 -22.977 3.702 -7.799 1.00 41.31 O ATOM 623 CB PRO A 43 -21.300 3.075 -5.159 1.00 42.41 C ATOM 624 CG PRO A 43 -20.930 4.116 -4.160 1.00 20.24 C ATOM 625 CD PRO A 43 -19.736 4.831 -4.729 1.00 55.44 C ATOM 0 HA PRO A 43 -20.616 2.970 -7.257 1.00 61.41 H new ATOM 0 HB2 PRO A 43 -22.360 2.827 -5.099 1.00 42.41 H new ATOM 0 HB3 PRO A 43 -20.747 2.151 -4.992 1.00 42.41 H new ATOM 0 HG2 PRO A 43 -21.756 4.808 -3.993 1.00 20.24 H new ATOM 0 HG3 PRO A 43 -20.692 3.665 -3.197 1.00 20.24 H new ATOM 0 HD2 PRO A 43 -19.724 5.883 -4.445 1.00 55.44 H new ATOM 0 HD3 PRO A 43 -18.801 4.395 -4.377 1.00 55.44 H new ATOM 630 N ARG A 44 -22.319 5.658 -6.902 1.00 72.11 N ATOM 631 CA ARG A 44 -23.450 6.408 -7.434 1.00 15.20 C ATOM 632 C ARG A 44 -23.252 6.712 -8.917 1.00 43.01 C ATOM 633 O ARG A 44 -24.207 6.718 -9.693 1.00 42.14 O ATOM 634 CB ARG A 44 -23.637 7.713 -6.656 1.00 35.42 C ATOM 635 CG ARG A 44 -24.723 8.611 -7.225 1.00 30.33 C ATOM 636 CD ARG A 44 -25.145 9.676 -6.225 1.00 22.33 C ATOM 637 NE ARG A 44 -26.310 10.428 -6.684 1.00 60.23 N ATOM 638 CZ ARG A 44 -27.092 11.135 -5.877 1.00 51.13 C ATOM 639 NH1 ARG A 44 -26.835 11.188 -4.578 1.00 10.34 N ATOM 640 NH2 ARG A 44 -28.134 11.793 -6.371 1.00 30.34 N ATOM 0 H ARG A 44 -21.665 6.215 -6.352 1.00 72.11 H new ATOM 0 HA ARG A 44 -24.344 5.795 -7.322 1.00 15.20 H new ATOM 0 HB2 ARG A 44 -23.879 7.477 -5.620 1.00 35.42 H new ATOM 0 HB3 ARG A 44 -22.694 8.259 -6.647 1.00 35.42 H new ATOM 0 HG2 ARG A 44 -24.362 9.088 -8.136 1.00 30.33 H new ATOM 0 HG3 ARG A 44 -25.587 8.008 -7.502 1.00 30.33 H new ATOM 0 HD2 ARG A 44 -25.371 9.205 -5.268 1.00 22.33 H new ATOM 0 HD3 ARG A 44 -24.315 10.362 -6.054 1.00 22.33 H new ATOM 0 HE ARG A 44 -26.535 10.409 -7.679 1.00 60.23 H new ATOM 0 HH11 ARG A 44 -26.034 10.685 -4.196 1.00 10.34 H new ATOM 0 HH12 ARG A 44 -27.438 11.732 -3.961 1.00 10.34 H new ATOM 0 HH21 ARG A 44 -28.334 11.755 -7.371 1.00 30.34 H new ATOM 0 HH22 ARG A 44 -28.735 12.336 -5.751 1.00 30.34 H new ATOM 651 N SER A 45 -22.004 6.964 -9.302 1.00 4.50 N ATOM 652 CA SER A 45 -21.680 7.273 -10.690 1.00 13.54 C ATOM 653 C SER A 45 -21.595 5.999 -11.524 1.00 21.13 C ATOM 654 O SER A 45 -22.140 5.925 -12.626 1.00 2.45 O ATOM 655 CB SER A 45 -20.358 8.039 -10.769 1.00 31.51 C ATOM 656 OG SER A 45 -20.556 9.423 -10.540 1.00 73.02 O ATOM 0 H SER A 45 -21.202 6.960 -8.672 1.00 4.50 H new ATOM 0 HA SER A 45 -22.477 7.897 -11.094 1.00 13.54 H new ATOM 0 HB2 SER A 45 -19.659 7.642 -10.033 1.00 31.51 H new ATOM 0 HB3 SER A 45 -19.906 7.890 -11.750 1.00 31.51 H new ATOM 0 HG SER A 45 -19.696 9.890 -10.594 1.00 73.02 H new ATOM 661 N LYS A 46 -20.905 4.995 -10.991 1.00 4.10 N ATOM 662 CA LYS A 46 -20.747 3.722 -11.683 1.00 54.53 C ATOM 663 C LYS A 46 -21.874 2.761 -11.318 1.00 51.53 C ATOM 664 O LYS A 46 -22.793 3.119 -10.580 1.00 73.54 O ATOM 665 CB LYS A 46 -19.395 3.095 -11.337 1.00 73.11 C ATOM 666 CG LYS A 46 -18.215 3.799 -11.984 1.00 64.02 C ATOM 667 CD LYS A 46 -18.113 3.474 -13.465 1.00 24.22 C ATOM 668 CE LYS A 46 -17.240 2.252 -13.708 1.00 70.01 C ATOM 669 NZ LYS A 46 -17.441 1.690 -15.072 1.00 15.42 N1+ ATOM 0 H LYS A 46 -20.446 5.039 -10.081 1.00 4.10 H new ATOM 0 HA LYS A 46 -20.789 3.912 -12.756 1.00 54.53 H new ATOM 0 HB2 LYS A 46 -19.265 3.106 -10.255 1.00 73.11 H new ATOM 0 HB3 LYS A 46 -19.399 2.050 -11.647 1.00 73.11 H new ATOM 0 HG2 LYS A 46 -18.317 4.876 -11.854 1.00 64.02 H new ATOM 0 HG3 LYS A 46 -17.294 3.503 -11.482 1.00 64.02 H new ATOM 0 HD2 LYS A 46 -19.110 3.297 -13.869 1.00 24.22 H new ATOM 0 HD3 LYS A 46 -17.700 4.330 -13.999 1.00 24.22 H new ATOM 0 HE2 LYS A 46 -16.192 2.522 -13.577 1.00 70.01 H new ATOM 0 HE3 LYS A 46 -17.468 1.489 -12.964 1.00 70.01 H new ATOM 0 HZ1 LYS A 46 -16.829 0.859 -15.199 1.00 15.42 H new ATOM 0 HZ2 LYS A 46 -18.435 1.408 -15.188 1.00 15.42 H new ATOM 0 HZ3 LYS A 46 -17.199 2.410 -15.783 1.00 15.42 H new ATOM 679 N ILE A 47 -21.796 1.541 -11.838 1.00 51.14 N ATOM 680 CA ILE A 47 -22.808 0.528 -11.566 1.00 4.05 C ATOM 681 C ILE A 47 -22.312 -0.481 -10.534 1.00 42.44 C ATOM 682 O ILE A 47 -21.111 -0.590 -10.286 1.00 33.23 O ATOM 683 CB ILE A 47 -23.214 -0.222 -12.847 1.00 33.43 C ATOM 684 CG1 ILE A 47 -23.228 0.733 -14.042 1.00 30.43 C ATOM 685 CG2 ILE A 47 -24.575 -0.877 -12.669 1.00 14.45 C ATOM 686 CD1 ILE A 47 -23.560 0.056 -15.353 1.00 1.21 C ATOM 0 H ILE A 47 -21.042 1.230 -12.450 1.00 51.14 H new ATOM 0 HA ILE A 47 -23.679 1.051 -11.171 1.00 4.05 H new ATOM 0 HB ILE A 47 -22.479 -1.004 -13.040 1.00 33.43 H new ATOM 0 HG12 ILE A 47 -23.955 1.524 -13.856 1.00 30.43 H new ATOM 0 HG13 ILE A 47 -22.252 1.211 -14.126 1.00 30.43 H new ATOM 0 HG21 ILE A 47 -24.848 -1.403 -13.584 1.00 14.45 H new ATOM 0 HG22 ILE A 47 -24.532 -1.585 -11.842 1.00 14.45 H new ATOM 0 HG23 ILE A 47 -25.321 -0.112 -12.454 1.00 14.45 H new ATOM 0 HD11 ILE A 47 -23.552 0.793 -16.156 1.00 1.21 H new ATOM 0 HD12 ILE A 47 -22.819 -0.716 -15.562 1.00 1.21 H new ATOM 0 HD13 ILE A 47 -24.549 -0.398 -15.288 1.00 1.21 H new ATOM 697 N SER A 48 -23.245 -1.214 -9.936 1.00 71.23 N ATOM 698 CA SER A 48 -22.903 -2.213 -8.930 1.00 14.54 C ATOM 699 C SER A 48 -23.820 -3.428 -9.038 1.00 31.41 C ATOM 700 O SER A 48 -24.704 -3.646 -8.210 1.00 11.33 O ATOM 701 CB SER A 48 -23.002 -1.609 -7.528 1.00 61.22 C ATOM 702 OG SER A 48 -21.940 -0.701 -7.289 1.00 2.44 O ATOM 0 H SER A 48 -24.243 -1.135 -10.130 1.00 71.23 H new ATOM 0 HA SER A 48 -21.877 -2.536 -9.108 1.00 14.54 H new ATOM 0 HB2 SER A 48 -23.957 -1.095 -7.416 1.00 61.22 H new ATOM 0 HB3 SER A 48 -22.979 -2.405 -6.783 1.00 61.22 H new ATOM 0 HG SER A 48 -22.026 -0.327 -6.387 1.00 2.44 H new ATOM 707 N PRO A 49 -23.604 -4.240 -10.083 1.00 63.05 N ATOM 708 CA PRO A 49 -24.398 -5.448 -10.326 1.00 2.53 C ATOM 709 C PRO A 49 -24.123 -6.538 -9.296 1.00 73.51 C ATOM 710 O PRO A 49 -24.902 -7.482 -9.156 1.00 64.45 O ATOM 711 CB PRO A 49 -23.944 -5.898 -11.716 1.00 14.42 C ATOM 712 CG PRO A 49 -22.571 -5.342 -11.865 1.00 62.25 C ATOM 713 CD PRO A 49 -22.566 -4.042 -11.109 1.00 54.12 C ATOM 0 HA PRO A 49 -25.468 -5.254 -10.255 1.00 2.53 H new ATOM 0 HB2 PRO A 49 -23.942 -6.985 -11.799 1.00 14.42 H new ATOM 0 HB3 PRO A 49 -24.610 -5.520 -12.492 1.00 14.42 H new ATOM 0 HG2 PRO A 49 -21.826 -6.029 -11.464 1.00 62.25 H new ATOM 0 HG3 PRO A 49 -22.326 -5.184 -12.915 1.00 62.25 H new ATOM 0 HD2 PRO A 49 -21.592 -3.841 -10.662 1.00 54.12 H new ATOM 0 HD3 PRO A 49 -22.799 -3.198 -11.759 1.00 54.12 H new ATOM 718 N GLN A 50 -23.012 -6.403 -8.580 1.00 2.11 N ATOM 719 CA GLN A 50 -22.635 -7.379 -7.563 1.00 40.52 C ATOM 720 C GLN A 50 -23.783 -7.623 -6.590 1.00 54.01 C ATOM 721 O GLN A 50 -23.990 -8.743 -6.126 1.00 71.12 O ATOM 722 CB GLN A 50 -21.398 -6.901 -6.801 1.00 42.43 C ATOM 723 CG GLN A 50 -20.087 -7.288 -7.465 1.00 71.35 C ATOM 724 CD GLN A 50 -20.095 -7.043 -8.961 1.00 33.23 C ATOM 725 OE1 GLN A 50 -20.266 -5.787 -9.355 1.00 25.33 O flip ATOM 726 NE2 GLN A 50 -19.950 -7.974 -9.755 1.00 64.44 N flip ATOM 0 H GLN A 50 -22.357 -5.628 -8.685 1.00 2.11 H new ATOM 0 HA GLN A 50 -22.403 -8.318 -8.065 1.00 40.52 H new ATOM 0 HB2 GLN A 50 -21.439 -5.816 -6.702 1.00 42.43 H new ATOM 0 HB3 GLN A 50 -21.421 -7.314 -5.793 1.00 42.43 H new ATOM 0 HG2 GLN A 50 -19.274 -6.721 -7.012 1.00 71.35 H new ATOM 0 HG3 GLN A 50 -19.885 -8.342 -7.275 1.00 71.35 H new ATOM 0 HE21 GLN A 50 -19.821 -8.925 -9.408 1.00 64.44 H new ATOM 0 HE22 GLN A 50 -19.959 -7.794 -10.759 1.00 64.44 H new ATOM 733 N GLY A 51 -24.530 -6.565 -6.286 1.00 61.51 N ATOM 734 CA GLY A 51 -25.648 -6.685 -5.370 1.00 25.45 C ATOM 735 C GLY A 51 -26.941 -7.041 -6.076 1.00 42.45 C ATOM 736 O GLY A 51 -27.618 -6.168 -6.621 1.00 34.03 O ATOM 0 H GLY A 51 -24.380 -5.627 -6.658 1.00 61.51 H new ATOM 0 HA2 GLY A 51 -25.423 -7.448 -4.625 1.00 25.45 H new ATOM 0 HA3 GLY A 51 -25.777 -5.745 -4.834 1.00 25.45 H new ATOM 740 N TYR A 52 -27.284 -8.324 -6.070 1.00 5.52 N ATOM 741 CA TYR A 52 -28.503 -8.792 -6.719 1.00 4.53 C ATOM 742 C TYR A 52 -29.693 -8.714 -5.766 1.00 61.32 C ATOM 743 O TYR A 52 -29.682 -9.380 -4.732 1.00 60.01 O ATOM 744 CB TYR A 52 -28.324 -10.228 -7.211 1.00 73.31 C ATOM 745 CG TYR A 52 -27.225 -10.384 -8.239 1.00 64.40 C ATOM 746 CD1 TYR A 52 -25.903 -10.568 -7.849 1.00 10.42 C ATOM 747 CD2 TYR A 52 -27.507 -10.345 -9.597 1.00 55.34 C ATOM 748 CE1 TYR A 52 -24.897 -10.710 -8.783 1.00 64.23 C ATOM 749 CE2 TYR A 52 -26.506 -10.487 -10.540 1.00 1.24 C ATOM 750 CZ TYR A 52 -25.203 -10.669 -10.127 1.00 64.44 C ATOM 751 OH TYR A 52 -24.203 -10.809 -11.062 1.00 62.10 O ATOM 0 H TYR A 52 -26.735 -9.059 -5.623 1.00 5.52 H new ATOM 0 HA TYR A 52 -28.701 -8.144 -7.573 1.00 4.53 H new ATOM 0 HB2 TYR A 52 -28.106 -10.871 -6.358 1.00 73.31 H new ATOM 0 HB3 TYR A 52 -29.264 -10.576 -7.640 1.00 73.31 H new ATOM 0 HD1 TYR A 52 -25.659 -10.600 -6.797 1.00 10.42 H new ATOM 0 HD2 TYR A 52 -28.526 -10.201 -9.923 1.00 55.34 H new ATOM 0 HE1 TYR A 52 -23.875 -10.852 -8.463 1.00 64.23 H new ATOM 0 HE2 TYR A 52 -26.743 -10.456 -11.593 1.00 1.24 H new ATOM 0 HH TYR A 52 -24.587 -10.758 -11.962 1.00 62.10 H new HETATM 760 N NH2 A 53 -30.681 -7.910 -6.131 1.00 74.35 N TER 763 NH2 A 53