USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 506 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 52 TYR OH : rot -29:sc= -0.276 USER MOD Set 1.2: A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 37 MET CE :methyl -105:sc= -0.0789 (180deg=-2.19!) USER MOD Set 2.2: A 41 HIS : no HD1:sc= -7.42! C(o=-7.5!,f=-15!) USER MOD Set 3.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 21 MET CE :methyl 180:sc=-0.00471 (180deg=-0.00471) USER MOD Set 4.1: A 1 MET N :NH3+ 178:sc= 1.08 (180deg=0) USER MOD Set 4.2: A 7 SER OG : rot -101:sc= 1.59 USER MOD Set 4.3: A 36 ASN : amide:sc= -0.164 K(o=2.5,f=-2.9!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HE2:sc= -0.139 K(o=-0.14,f=-1.5) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.195 X(o=0.2,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.965 X(o=-0.97,f=-0.6) USER MOD Single : A 34 THR OG1 : rot -47:sc= 0.283 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -1.11 K(o=-1.1,f=-0.064) USER MOD Single : A 55 GLN : amide:sc= -5.77! C(o=-5.8!,f=-16!) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 HIS : no HD1:sc= -0.117 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.513 -5.051 -2.128 1.00 2.55 N ATOM 2 CA MET A 1 -1.455 -5.939 -2.697 1.00 2.29 C ATOM 3 C MET A 1 -2.094 -7.048 -3.539 1.00 1.84 C ATOM 4 O MET A 1 -2.503 -8.070 -3.018 1.00 1.59 O ATOM 5 CB MET A 1 -0.739 -6.528 -1.476 1.00 2.49 C ATOM 6 CG MET A 1 0.722 -6.807 -1.827 1.00 2.92 C ATOM 7 SD MET A 1 1.532 -7.654 -0.447 1.00 3.23 S ATOM 8 CE MET A 1 1.987 -9.158 -1.346 1.00 4.06 C ATOM 0 H1 MET A 1 -2.071 -4.323 -1.531 1.00 2.55 H new ATOM 0 H2 MET A 1 -3.036 -4.594 -2.902 1.00 2.55 H new ATOM 0 H3 MET A 1 -3.170 -5.617 -1.554 1.00 2.55 H new ATOM 0 HA MET A 1 -0.768 -5.403 -3.352 1.00 2.29 H new ATOM 0 HB2 MET A 1 -0.796 -5.834 -0.638 1.00 2.49 H new ATOM 0 HB3 MET A 1 -1.231 -7.449 -1.162 1.00 2.49 H new ATOM 0 HG2 MET A 1 0.779 -7.420 -2.726 1.00 2.92 H new ATOM 0 HG3 MET A 1 1.238 -5.872 -2.046 1.00 2.92 H new ATOM 0 HE1 MET A 1 2.510 -9.839 -0.675 1.00 4.06 H new ATOM 0 HE2 MET A 1 1.087 -9.642 -1.725 1.00 4.06 H new ATOM 0 HE3 MET A 1 2.639 -8.900 -2.181 1.00 4.06 H new ATOM 17 N ASP A 2 -2.187 -6.853 -4.836 1.00 1.98 N ATOM 18 CA ASP A 2 -2.806 -7.892 -5.723 1.00 1.88 C ATOM 19 C ASP A 2 -4.175 -8.317 -5.167 1.00 1.49 C ATOM 20 O ASP A 2 -4.524 -9.482 -5.168 1.00 1.59 O ATOM 21 CB ASP A 2 -1.817 -9.064 -5.709 1.00 2.08 C ATOM 22 CG ASP A 2 -0.716 -8.814 -6.742 1.00 2.48 C ATOM 23 OD1 ASP A 2 -0.898 -9.215 -7.880 1.00 2.76 O ATOM 24 OD2 ASP A 2 0.287 -8.223 -6.379 1.00 2.73 O ATOM 0 H ASP A 2 -1.860 -6.016 -5.319 1.00 1.98 H new ATOM 0 HA ASP A 2 -2.982 -7.526 -6.735 1.00 1.88 H new ATOM 0 HB2 ASP A 2 -1.381 -9.174 -4.716 1.00 2.08 H new ATOM 0 HB3 ASP A 2 -2.337 -9.995 -5.934 1.00 2.08 H new ATOM 29 N HIS A 3 -4.943 -7.371 -4.682 1.00 1.30 N ATOM 30 CA HIS A 3 -6.284 -7.700 -4.109 1.00 1.11 C ATOM 31 C HIS A 3 -7.377 -6.858 -4.773 1.00 1.10 C ATOM 32 O HIS A 3 -7.103 -5.975 -5.564 1.00 1.19 O ATOM 33 CB HIS A 3 -6.176 -7.341 -2.626 1.00 0.99 C ATOM 34 CG HIS A 3 -5.810 -8.561 -1.825 1.00 1.11 C ATOM 35 ND1 HIS A 3 -4.559 -8.716 -1.246 1.00 1.26 N ATOM 36 CD2 HIS A 3 -6.521 -9.685 -1.486 1.00 1.49 C ATOM 37 CE1 HIS A 3 -4.558 -9.893 -0.594 1.00 1.49 C ATOM 38 NE2 HIS A 3 -5.729 -10.525 -0.708 1.00 1.67 N ATOM 0 H HIS A 3 -4.697 -6.381 -4.659 1.00 1.30 H new ATOM 0 HA HIS A 3 -6.548 -8.746 -4.268 1.00 1.11 H new ATOM 0 HB2 HIS A 3 -5.424 -6.565 -2.485 1.00 0.99 H new ATOM 0 HB3 HIS A 3 -7.123 -6.935 -2.272 1.00 0.99 H new ATOM 0 HD1 HIS A 3 -3.782 -8.058 -1.304 1.00 1.26 H new ATOM 0 HD2 HIS A 3 -7.541 -9.887 -1.779 1.00 1.49 H new ATOM 0 HE1 HIS A 3 -3.712 -10.280 -0.045 1.00 1.49 H new ATOM 46 N SER A 4 -8.615 -7.120 -4.438 1.00 1.05 N ATOM 47 CA SER A 4 -9.739 -6.334 -5.027 1.00 1.11 C ATOM 48 C SER A 4 -10.157 -5.221 -4.058 1.00 0.96 C ATOM 49 O SER A 4 -10.175 -4.058 -4.415 1.00 0.98 O ATOM 50 CB SER A 4 -10.877 -7.340 -5.223 1.00 1.25 C ATOM 51 OG SER A 4 -11.186 -7.432 -6.606 1.00 1.47 O ATOM 0 H SER A 4 -8.896 -7.847 -3.780 1.00 1.05 H new ATOM 0 HA SER A 4 -9.464 -5.855 -5.967 1.00 1.11 H new ATOM 0 HB2 SER A 4 -10.585 -8.317 -4.838 1.00 1.25 H new ATOM 0 HB3 SER A 4 -11.757 -7.026 -4.662 1.00 1.25 H new ATOM 0 HG SER A 4 -11.913 -8.076 -6.737 1.00 1.47 H new ATOM 57 N LEU A 5 -10.489 -5.569 -2.836 1.00 0.88 N ATOM 58 CA LEU A 5 -10.905 -4.527 -1.841 1.00 0.83 C ATOM 59 C LEU A 5 -9.718 -4.090 -0.965 1.00 0.71 C ATOM 60 O LEU A 5 -9.709 -2.997 -0.433 1.00 0.74 O ATOM 61 CB LEU A 5 -12.004 -5.185 -0.988 1.00 0.98 C ATOM 62 CG LEU A 5 -11.415 -6.307 -0.118 1.00 1.05 C ATOM 63 CD1 LEU A 5 -11.587 -5.953 1.362 1.00 1.17 C ATOM 64 CD2 LEU A 5 -12.149 -7.619 -0.412 1.00 1.18 C ATOM 0 H LEU A 5 -10.490 -6.527 -2.485 1.00 0.88 H new ATOM 0 HA LEU A 5 -11.265 -3.625 -2.336 1.00 0.83 H new ATOM 0 HB2 LEU A 5 -12.477 -4.436 -0.353 1.00 0.98 H new ATOM 0 HB3 LEU A 5 -12.781 -5.590 -1.636 1.00 0.98 H new ATOM 0 HG LEU A 5 -10.355 -6.421 -0.345 1.00 1.05 H new ATOM 0 HD11 LEU A 5 -11.169 -6.749 1.978 1.00 1.17 H new ATOM 0 HD12 LEU A 5 -11.068 -5.019 1.575 1.00 1.17 H new ATOM 0 HD13 LEU A 5 -12.647 -5.838 1.588 1.00 1.17 H new ATOM 0 HD21 LEU A 5 -11.732 -8.415 0.205 1.00 1.18 H new ATOM 0 HD22 LEU A 5 -13.209 -7.502 -0.185 1.00 1.18 H new ATOM 0 HD23 LEU A 5 -12.029 -7.875 -1.465 1.00 1.18 H new ATOM 76 N ASN A 6 -8.719 -4.930 -0.811 1.00 0.67 N ATOM 77 CA ASN A 6 -7.539 -4.553 0.032 1.00 0.65 C ATOM 78 C ASN A 6 -6.638 -3.570 -0.724 1.00 0.61 C ATOM 79 O ASN A 6 -6.190 -2.582 -0.175 1.00 0.65 O ATOM 80 CB ASN A 6 -6.793 -5.863 0.301 1.00 0.75 C ATOM 81 CG ASN A 6 -7.108 -6.354 1.716 1.00 1.15 C ATOM 82 OD1 ASN A 6 -8.050 -7.094 1.919 1.00 1.64 O ATOM 83 ND2 ASN A 6 -6.352 -5.969 2.709 1.00 1.58 N ATOM 0 H ASN A 6 -8.671 -5.858 -1.232 1.00 0.67 H new ATOM 0 HA ASN A 6 -7.841 -4.063 0.958 1.00 0.65 H new ATOM 0 HB2 ASN A 6 -7.086 -6.617 -0.430 1.00 0.75 H new ATOM 0 HB3 ASN A 6 -5.719 -5.711 0.189 1.00 0.75 H new ATOM 0 HD21 ASN A 6 -6.552 -6.290 3.656 1.00 1.58 H new ATOM 0 HD22 ASN A 6 -5.561 -5.348 2.537 1.00 1.58 H new ATOM 90 N SER A 7 -6.378 -3.833 -1.982 1.00 0.66 N ATOM 91 CA SER A 7 -5.511 -2.913 -2.783 1.00 0.72 C ATOM 92 C SER A 7 -6.224 -1.572 -3.012 1.00 0.61 C ATOM 93 O SER A 7 -5.601 -0.530 -3.015 1.00 0.62 O ATOM 94 CB SER A 7 -5.281 -3.632 -4.116 1.00 0.95 C ATOM 95 OG SER A 7 -3.885 -3.820 -4.315 1.00 1.18 O ATOM 0 H SER A 7 -6.729 -4.646 -2.489 1.00 0.66 H new ATOM 0 HA SER A 7 -4.573 -2.691 -2.275 1.00 0.72 H new ATOM 0 HB2 SER A 7 -5.793 -4.594 -4.116 1.00 0.95 H new ATOM 0 HB3 SER A 7 -5.701 -3.048 -4.935 1.00 0.95 H new ATOM 0 HG SER A 7 -3.550 -3.145 -4.942 1.00 1.18 H new ATOM 101 N LEU A 8 -7.525 -1.592 -3.203 1.00 0.63 N ATOM 102 CA LEU A 8 -8.274 -0.315 -3.434 1.00 0.66 C ATOM 103 C LEU A 8 -8.231 0.570 -2.180 1.00 0.56 C ATOM 104 O LEU A 8 -7.955 1.753 -2.260 1.00 0.60 O ATOM 105 CB LEU A 8 -9.716 -0.734 -3.742 1.00 0.84 C ATOM 106 CG LEU A 8 -10.311 0.213 -4.788 1.00 1.31 C ATOM 107 CD1 LEU A 8 -10.882 -0.600 -5.953 1.00 1.65 C ATOM 108 CD2 LEU A 8 -11.423 1.050 -4.144 1.00 1.88 C ATOM 0 H LEU A 8 -8.098 -2.436 -3.209 1.00 0.63 H new ATOM 0 HA LEU A 8 -7.838 0.265 -4.247 1.00 0.66 H new ATOM 0 HB2 LEU A 8 -9.737 -1.760 -4.111 1.00 0.84 H new ATOM 0 HB3 LEU A 8 -10.315 -0.710 -2.832 1.00 0.84 H new ATOM 0 HG LEU A 8 -9.532 0.876 -5.164 1.00 1.31 H new ATOM 0 HD11 LEU A 8 -11.305 0.076 -6.696 1.00 1.65 H new ATOM 0 HD12 LEU A 8 -10.087 -1.189 -6.410 1.00 1.65 H new ATOM 0 HD13 LEU A 8 -11.661 -1.267 -5.584 1.00 1.65 H new ATOM 0 HD21 LEU A 8 -11.848 1.725 -4.887 1.00 1.88 H new ATOM 0 HD22 LEU A 8 -12.203 0.389 -3.766 1.00 1.88 H new ATOM 0 HD23 LEU A 8 -11.010 1.632 -3.320 1.00 1.88 H new ATOM 120 N ASN A 9 -8.501 0.006 -1.026 1.00 0.56 N ATOM 121 CA ASN A 9 -8.478 0.812 0.235 1.00 0.62 C ATOM 122 C ASN A 9 -7.054 1.306 0.531 1.00 0.58 C ATOM 123 O ASN A 9 -6.854 2.447 0.901 1.00 0.70 O ATOM 124 CB ASN A 9 -8.952 -0.143 1.338 1.00 0.70 C ATOM 125 CG ASN A 9 -10.265 0.372 1.930 1.00 1.05 C ATOM 126 OD1 ASN A 9 -11.323 0.154 1.373 1.00 1.62 O ATOM 127 ND2 ASN A 9 -10.244 1.052 3.045 1.00 1.45 N ATOM 0 H ASN A 9 -8.736 -0.979 -0.904 1.00 0.56 H new ATOM 0 HA ASN A 9 -9.112 1.695 0.162 1.00 0.62 H new ATOM 0 HB2 ASN A 9 -9.092 -1.144 0.931 1.00 0.70 H new ATOM 0 HB3 ASN A 9 -8.194 -0.219 2.118 1.00 0.70 H new ATOM 0 HD21 ASN A 9 -11.115 1.399 3.447 1.00 1.45 H new ATOM 0 HD22 ASN A 9 -9.357 1.236 3.514 1.00 1.45 H new ATOM 134 N ASN A 10 -6.069 0.456 0.367 1.00 0.51 N ATOM 135 CA ASN A 10 -4.658 0.875 0.640 1.00 0.56 C ATOM 136 C ASN A 10 -4.203 1.934 -0.374 1.00 0.51 C ATOM 137 O ASN A 10 -3.658 2.953 -0.005 1.00 0.59 O ATOM 138 CB ASN A 10 -3.821 -0.401 0.494 1.00 0.60 C ATOM 139 CG ASN A 10 -2.350 -0.087 0.789 1.00 0.74 C ATOM 140 OD1 ASN A 10 -1.923 -0.136 1.926 1.00 0.93 O ATOM 141 ND2 ASN A 10 -1.553 0.238 -0.193 1.00 0.75 N ATOM 0 H ASN A 10 -6.181 -0.509 0.056 1.00 0.51 H new ATOM 0 HA ASN A 10 -4.552 1.320 1.629 1.00 0.56 H new ATOM 0 HB2 ASN A 10 -4.184 -1.167 1.179 1.00 0.60 H new ATOM 0 HB3 ASN A 10 -3.923 -0.801 -0.515 1.00 0.60 H new ATOM 0 HD21 ASN A 10 -0.573 0.450 -0.006 1.00 0.75 H new ATOM 0 HD22 ASN A 10 -1.910 0.279 -1.147 1.00 0.75 H new ATOM 148 N PHE A 11 -4.417 1.694 -1.646 1.00 0.44 N ATOM 149 CA PHE A 11 -3.986 2.680 -2.690 1.00 0.41 C ATOM 150 C PHE A 11 -4.615 4.061 -2.452 1.00 0.43 C ATOM 151 O PHE A 11 -3.994 5.073 -2.703 1.00 0.49 O ATOM 152 CB PHE A 11 -4.474 2.096 -4.021 1.00 0.40 C ATOM 153 CG PHE A 11 -3.658 2.667 -5.159 1.00 0.37 C ATOM 154 CD1 PHE A 11 -3.809 4.010 -5.526 1.00 0.44 C ATOM 155 CD2 PHE A 11 -2.751 1.852 -5.846 1.00 0.42 C ATOM 156 CE1 PHE A 11 -3.054 4.536 -6.581 1.00 0.49 C ATOM 157 CE2 PHE A 11 -1.997 2.378 -6.900 1.00 0.46 C ATOM 158 CZ PHE A 11 -2.147 3.721 -7.267 1.00 0.47 C ATOM 0 H PHE A 11 -4.873 0.856 -2.008 1.00 0.44 H new ATOM 0 HA PHE A 11 -2.906 2.828 -2.672 1.00 0.41 H new ATOM 0 HB2 PHE A 11 -4.385 1.010 -4.007 1.00 0.40 H new ATOM 0 HB3 PHE A 11 -5.529 2.328 -4.166 1.00 0.40 H new ATOM 0 HD1 PHE A 11 -4.508 4.640 -4.995 1.00 0.44 H new ATOM 0 HD2 PHE A 11 -2.633 0.817 -5.562 1.00 0.42 H new ATOM 0 HE1 PHE A 11 -3.172 5.571 -6.865 1.00 0.49 H new ATOM 0 HE2 PHE A 11 -1.299 1.748 -7.431 1.00 0.46 H new ATOM 0 HZ PHE A 11 -1.563 4.128 -8.079 1.00 0.47 H new ATOM 168 N ASP A 12 -5.838 4.115 -1.983 1.00 0.46 N ATOM 169 CA ASP A 12 -6.497 5.441 -1.747 1.00 0.51 C ATOM 170 C ASP A 12 -5.824 6.196 -0.591 1.00 0.54 C ATOM 171 O ASP A 12 -5.341 7.303 -0.762 1.00 0.55 O ATOM 172 CB ASP A 12 -7.954 5.112 -1.399 1.00 0.57 C ATOM 173 CG ASP A 12 -8.859 5.496 -2.570 1.00 0.91 C ATOM 174 OD1 ASP A 12 -9.018 4.681 -3.463 1.00 1.49 O ATOM 175 OD2 ASP A 12 -9.380 6.600 -2.552 1.00 1.35 O ATOM 0 H ASP A 12 -6.408 3.301 -1.753 1.00 0.46 H new ATOM 0 HA ASP A 12 -6.420 6.087 -2.622 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -8.055 4.049 -1.181 1.00 0.57 H new ATOM 0 HB3 ASP A 12 -8.255 5.652 -0.501 1.00 0.57 H new ATOM 180 N PHE A 13 -5.797 5.613 0.584 1.00 0.58 N ATOM 181 CA PHE A 13 -5.165 6.304 1.754 1.00 0.64 C ATOM 182 C PHE A 13 -3.657 6.490 1.526 1.00 0.59 C ATOM 183 O PHE A 13 -3.084 7.487 1.930 1.00 0.64 O ATOM 184 CB PHE A 13 -5.482 5.406 2.970 1.00 0.71 C ATOM 185 CG PHE A 13 -4.235 4.760 3.547 1.00 0.69 C ATOM 186 CD1 PHE A 13 -3.386 5.491 4.390 1.00 0.76 C ATOM 187 CD2 PHE A 13 -3.948 3.418 3.261 1.00 0.66 C ATOM 188 CE1 PHE A 13 -2.253 4.881 4.940 1.00 0.78 C ATOM 189 CE2 PHE A 13 -2.819 2.809 3.817 1.00 0.69 C ATOM 190 CZ PHE A 13 -1.971 3.541 4.656 1.00 0.74 C ATOM 0 H PHE A 13 -6.184 4.691 0.784 1.00 0.58 H new ATOM 0 HA PHE A 13 -5.552 7.311 1.909 1.00 0.64 H new ATOM 0 HB2 PHE A 13 -5.971 6.001 3.741 1.00 0.71 H new ATOM 0 HB3 PHE A 13 -6.187 4.630 2.672 1.00 0.71 H new ATOM 0 HD1 PHE A 13 -3.606 6.524 4.615 1.00 0.76 H new ATOM 0 HD2 PHE A 13 -4.600 2.854 2.610 1.00 0.66 H new ATOM 0 HE1 PHE A 13 -1.596 5.446 5.585 1.00 0.78 H new ATOM 0 HE2 PHE A 13 -2.601 1.774 3.599 1.00 0.69 H new ATOM 0 HZ PHE A 13 -1.098 3.071 5.084 1.00 0.74 H new ATOM 200 N LEU A 14 -3.010 5.558 0.870 1.00 0.51 N ATOM 201 CA LEU A 14 -1.548 5.718 0.620 1.00 0.47 C ATOM 202 C LEU A 14 -1.310 6.672 -0.556 1.00 0.43 C ATOM 203 O LEU A 14 -0.325 7.359 -0.586 1.00 0.45 O ATOM 204 CB LEU A 14 -1.004 4.323 0.292 1.00 0.44 C ATOM 205 CG LEU A 14 0.320 4.059 1.040 1.00 0.46 C ATOM 206 CD1 LEU A 14 1.108 5.355 1.278 1.00 0.49 C ATOM 207 CD2 LEU A 14 -0.001 3.412 2.385 1.00 0.59 C ATOM 0 H LEU A 14 -3.427 4.703 0.501 1.00 0.51 H new ATOM 0 HA LEU A 14 -1.045 6.140 1.490 1.00 0.47 H new ATOM 0 HB2 LEU A 14 -1.739 3.567 0.568 1.00 0.44 H new ATOM 0 HB3 LEU A 14 -0.843 4.234 -0.782 1.00 0.44 H new ATOM 0 HG LEU A 14 0.937 3.402 0.427 1.00 0.46 H new ATOM 0 HD11 LEU A 14 2.033 5.126 1.807 1.00 0.49 H new ATOM 0 HD12 LEU A 14 1.343 5.819 0.320 1.00 0.49 H new ATOM 0 HD13 LEU A 14 0.508 6.041 1.876 1.00 0.49 H new ATOM 0 HD21 LEU A 14 0.925 3.219 2.926 1.00 0.59 H new ATOM 0 HD22 LEU A 14 -0.630 4.082 2.970 1.00 0.59 H new ATOM 0 HD23 LEU A 14 -0.528 2.472 2.220 1.00 0.59 H new ATOM 219 N ALA A 15 -2.197 6.725 -1.525 1.00 0.42 N ATOM 220 CA ALA A 15 -1.980 7.658 -2.685 1.00 0.41 C ATOM 221 C ALA A 15 -1.569 9.045 -2.168 1.00 0.44 C ATOM 222 O ALA A 15 -0.589 9.621 -2.612 1.00 0.45 O ATOM 223 CB ALA A 15 -3.326 7.731 -3.414 1.00 0.44 C ATOM 0 H ALA A 15 -3.052 6.171 -1.565 1.00 0.42 H new ATOM 0 HA ALA A 15 -1.188 7.311 -3.348 1.00 0.41 H new ATOM 0 HB1 ALA A 15 -3.239 8.396 -4.273 1.00 0.44 H new ATOM 0 HB2 ALA A 15 -3.610 6.735 -3.754 1.00 0.44 H new ATOM 0 HB3 ALA A 15 -4.088 8.114 -2.734 1.00 0.44 H new ATOM 229 N ARG A 16 -2.302 9.568 -1.213 1.00 0.49 N ATOM 230 CA ARG A 16 -1.958 10.905 -0.636 1.00 0.55 C ATOM 231 C ARG A 16 -0.666 10.803 0.197 1.00 0.53 C ATOM 232 O ARG A 16 0.164 11.694 0.176 1.00 0.55 O ATOM 233 CB ARG A 16 -3.184 11.289 0.226 1.00 0.62 C ATOM 234 CG ARG A 16 -2.768 11.752 1.631 1.00 0.67 C ATOM 235 CD ARG A 16 -3.014 10.622 2.638 1.00 0.74 C ATOM 236 NE ARG A 16 -2.887 11.263 3.977 1.00 0.98 N ATOM 237 CZ ARG A 16 -2.330 10.612 4.964 1.00 1.11 C ATOM 238 NH1 ARG A 16 -1.027 10.590 5.079 1.00 1.63 N ATOM 239 NH2 ARG A 16 -3.077 9.986 5.838 1.00 1.45 N ATOM 0 H ARG A 16 -3.126 9.124 -0.808 1.00 0.49 H new ATOM 0 HA ARG A 16 -1.762 11.663 -1.395 1.00 0.55 H new ATOM 0 HB2 ARG A 16 -3.742 12.084 -0.269 1.00 0.62 H new ATOM 0 HB3 ARG A 16 -3.854 10.433 0.308 1.00 0.62 H new ATOM 0 HG2 ARG A 16 -1.715 12.034 1.635 1.00 0.67 H new ATOM 0 HG3 ARG A 16 -3.336 12.637 1.916 1.00 0.67 H new ATOM 0 HD2 ARG A 16 -4.002 10.182 2.503 1.00 0.74 H new ATOM 0 HD3 ARG A 16 -2.288 9.819 2.515 1.00 0.74 H new ATOM 0 HE ARG A 16 -3.235 12.211 4.123 1.00 0.98 H new ATOM 0 HH11 ARG A 16 -0.447 11.081 4.399 1.00 1.63 H new ATOM 0 HH12 ARG A 16 -0.591 10.082 5.849 1.00 1.63 H new ATOM 0 HH21 ARG A 16 -4.093 10.007 5.748 1.00 1.45 H new ATOM 0 HH22 ARG A 16 -2.643 9.478 6.609 1.00 1.45 H new ATOM 253 N SER A 17 -0.488 9.725 0.927 1.00 0.53 N ATOM 254 CA SER A 17 0.750 9.573 1.757 1.00 0.52 C ATOM 255 C SER A 17 1.969 9.236 0.879 1.00 0.46 C ATOM 256 O SER A 17 3.079 9.612 1.194 1.00 0.52 O ATOM 257 CB SER A 17 0.447 8.423 2.722 1.00 0.56 C ATOM 258 OG SER A 17 1.027 8.709 3.988 1.00 0.92 O ATOM 0 H SER A 17 -1.145 8.947 0.983 1.00 0.53 H new ATOM 0 HA SER A 17 0.997 10.496 2.282 1.00 0.52 H new ATOM 0 HB2 SER A 17 -0.630 8.292 2.824 1.00 0.56 H new ATOM 0 HB3 SER A 17 0.846 7.488 2.329 1.00 0.56 H new ATOM 0 HG SER A 17 0.834 7.976 4.609 1.00 0.92 H new ATOM 264 N PHE A 18 1.770 8.535 -0.215 1.00 0.40 N ATOM 265 CA PHE A 18 2.908 8.168 -1.122 1.00 0.34 C ATOM 266 C PHE A 18 3.672 9.426 -1.544 1.00 0.34 C ATOM 267 O PHE A 18 4.874 9.523 -1.371 1.00 0.35 O ATOM 268 CB PHE A 18 2.259 7.522 -2.351 1.00 0.32 C ATOM 269 CG PHE A 18 2.322 6.018 -2.237 1.00 0.30 C ATOM 270 CD1 PHE A 18 3.560 5.362 -2.218 1.00 0.32 C ATOM 271 CD2 PHE A 18 1.141 5.279 -2.154 1.00 0.32 C ATOM 272 CE1 PHE A 18 3.610 3.966 -2.113 1.00 0.33 C ATOM 273 CE2 PHE A 18 1.192 3.888 -2.049 1.00 0.33 C ATOM 274 CZ PHE A 18 2.420 3.231 -2.029 1.00 0.32 C ATOM 0 H PHE A 18 0.857 8.198 -0.521 1.00 0.40 H new ATOM 0 HA PHE A 18 3.616 7.500 -0.632 1.00 0.34 H new ATOM 0 HB2 PHE A 18 1.222 7.845 -2.437 1.00 0.32 H new ATOM 0 HB3 PHE A 18 2.771 7.848 -3.256 1.00 0.32 H new ATOM 0 HD1 PHE A 18 4.475 5.932 -2.284 1.00 0.32 H new ATOM 0 HD2 PHE A 18 0.186 5.784 -2.171 1.00 0.32 H new ATOM 0 HE1 PHE A 18 4.563 3.458 -2.097 1.00 0.33 H new ATOM 0 HE2 PHE A 18 0.276 3.319 -1.983 1.00 0.33 H new ATOM 0 HZ PHE A 18 2.455 2.155 -1.949 1.00 0.32 H new ATOM 284 N ALA A 19 2.972 10.394 -2.093 1.00 0.37 N ATOM 285 CA ALA A 19 3.641 11.662 -2.524 1.00 0.39 C ATOM 286 C ALA A 19 4.240 12.384 -1.305 1.00 0.42 C ATOM 287 O ALA A 19 5.274 13.019 -1.398 1.00 0.47 O ATOM 288 CB ALA A 19 2.532 12.508 -3.150 1.00 0.42 C ATOM 0 H ALA A 19 1.966 10.359 -2.260 1.00 0.37 H new ATOM 0 HA ALA A 19 4.457 11.479 -3.223 1.00 0.39 H new ATOM 0 HB1 ALA A 19 2.947 13.457 -3.491 1.00 0.42 H new ATOM 0 HB2 ALA A 19 2.102 11.974 -3.997 1.00 0.42 H new ATOM 0 HB3 ALA A 19 1.756 12.697 -2.408 1.00 0.42 H new ATOM 294 N ARG A 20 3.595 12.284 -0.162 1.00 0.45 N ATOM 295 CA ARG A 20 4.115 12.957 1.073 1.00 0.49 C ATOM 296 C ARG A 20 5.362 12.233 1.601 1.00 0.45 C ATOM 297 O ARG A 20 6.318 12.861 2.018 1.00 0.46 O ATOM 298 CB ARG A 20 2.973 12.867 2.090 1.00 0.57 C ATOM 299 CG ARG A 20 3.275 13.790 3.274 1.00 0.67 C ATOM 300 CD ARG A 20 2.181 13.641 4.333 1.00 1.00 C ATOM 301 NE ARG A 20 1.686 15.026 4.573 1.00 1.68 N ATOM 302 CZ ARG A 20 0.573 15.428 4.018 1.00 2.51 C ATOM 303 NH1 ARG A 20 -0.568 15.198 4.612 1.00 3.02 N ATOM 304 NH2 ARG A 20 0.602 16.054 2.867 1.00 3.22 N ATOM 0 H ARG A 20 2.728 11.763 -0.033 1.00 0.45 H new ATOM 0 HA ARG A 20 4.410 13.988 0.879 1.00 0.49 H new ATOM 0 HB2 ARG A 20 2.031 13.153 1.622 1.00 0.57 H new ATOM 0 HB3 ARG A 20 2.858 11.839 2.435 1.00 0.57 H new ATOM 0 HG2 ARG A 20 4.246 13.542 3.703 1.00 0.67 H new ATOM 0 HG3 ARG A 20 3.330 14.825 2.937 1.00 0.67 H new ATOM 0 HD2 ARG A 20 1.379 12.990 3.984 1.00 1.00 H new ATOM 0 HD3 ARG A 20 2.575 13.198 5.248 1.00 1.00 H new ATOM 0 HE ARG A 20 2.216 15.660 5.171 1.00 1.68 H new ATOM 0 HH11 ARG A 20 -0.588 14.706 5.505 1.00 3.02 H new ATOM 0 HH12 ARG A 20 -1.439 15.510 4.182 1.00 3.02 H new ATOM 0 HH21 ARG A 20 1.494 16.228 2.403 1.00 3.22 H new ATOM 0 HH22 ARG A 20 -0.267 16.367 2.435 1.00 3.22 H new ATOM 318 N MET A 21 5.358 10.920 1.583 1.00 0.44 N ATOM 319 CA MET A 21 6.541 10.144 2.079 1.00 0.42 C ATOM 320 C MET A 21 7.781 10.445 1.220 1.00 0.39 C ATOM 321 O MET A 21 8.902 10.272 1.660 1.00 0.43 O ATOM 322 CB MET A 21 6.143 8.670 1.944 1.00 0.45 C ATOM 323 CG MET A 21 4.999 8.349 2.916 1.00 0.55 C ATOM 324 SD MET A 21 5.527 7.057 4.070 1.00 0.73 S ATOM 325 CE MET A 21 3.889 6.636 4.717 1.00 1.49 C ATOM 0 H MET A 21 4.583 10.350 1.245 1.00 0.44 H new ATOM 0 HA MET A 21 6.796 10.405 3.106 1.00 0.42 H new ATOM 0 HB2 MET A 21 5.832 8.460 0.920 1.00 0.45 H new ATOM 0 HB3 MET A 21 7.001 8.031 2.154 1.00 0.45 H new ATOM 0 HG2 MET A 21 4.712 9.246 3.465 1.00 0.55 H new ATOM 0 HG3 MET A 21 4.120 8.019 2.363 1.00 0.55 H new ATOM 0 HE1 MET A 21 3.984 5.843 5.459 1.00 1.49 H new ATOM 0 HE2 MET A 21 3.444 7.516 5.181 1.00 1.49 H new ATOM 0 HE3 MET A 21 3.252 6.295 3.901 1.00 1.49 H new ATOM 335 N HIS A 22 7.585 10.900 0.002 1.00 0.36 N ATOM 336 CA HIS A 22 8.744 11.226 -0.887 1.00 0.36 C ATOM 337 C HIS A 22 9.640 12.285 -0.229 1.00 0.40 C ATOM 338 O HIS A 22 10.852 12.201 -0.284 1.00 0.49 O ATOM 339 CB HIS A 22 8.116 11.774 -2.171 1.00 0.41 C ATOM 340 CG HIS A 22 9.065 11.579 -3.320 1.00 0.39 C ATOM 341 ND1 HIS A 22 9.123 10.398 -4.043 1.00 0.49 N ATOM 342 CD2 HIS A 22 10.000 12.411 -3.886 1.00 0.54 C ATOM 343 CE1 HIS A 22 10.062 10.550 -4.994 1.00 0.56 C ATOM 344 NE2 HIS A 22 10.628 11.759 -4.942 1.00 0.60 N ATOM 0 H HIS A 22 6.667 11.059 -0.414 1.00 0.36 H new ATOM 0 HA HIS A 22 9.373 10.357 -1.079 1.00 0.36 H new ATOM 0 HB2 HIS A 22 7.174 11.264 -2.374 1.00 0.41 H new ATOM 0 HB3 HIS A 22 7.886 12.833 -2.052 1.00 0.41 H new ATOM 0 HD2 HIS A 22 10.215 13.418 -3.561 1.00 0.54 H new ATOM 0 HE1 HIS A 22 10.326 9.788 -5.712 1.00 0.56 H new ATOM 0 HE2 HIS A 22 11.363 12.125 -5.547 1.00 0.60 H new ATOM 352 N ALA A 23 9.049 13.271 0.400 1.00 0.42 N ATOM 353 CA ALA A 23 9.859 14.333 1.072 1.00 0.48 C ATOM 354 C ALA A 23 10.217 13.911 2.505 1.00 0.48 C ATOM 355 O ALA A 23 11.259 14.269 3.018 1.00 0.65 O ATOM 356 CB ALA A 23 8.958 15.569 1.089 1.00 0.56 C ATOM 0 H ALA A 23 8.038 13.386 0.477 1.00 0.42 H new ATOM 0 HA ALA A 23 10.800 14.518 0.554 1.00 0.48 H new ATOM 0 HB1 ALA A 23 9.483 16.395 1.568 1.00 0.56 H new ATOM 0 HB2 ALA A 23 8.701 15.846 0.067 1.00 0.56 H new ATOM 0 HB3 ALA A 23 8.047 15.347 1.644 1.00 0.56 H new ATOM 362 N GLU A 24 9.359 13.156 3.156 1.00 0.45 N ATOM 363 CA GLU A 24 9.651 12.717 4.559 1.00 0.50 C ATOM 364 C GLU A 24 10.754 11.646 4.585 1.00 0.50 C ATOM 365 O GLU A 24 11.475 11.519 5.557 1.00 0.58 O ATOM 366 CB GLU A 24 8.337 12.118 5.069 1.00 0.53 C ATOM 367 CG GLU A 24 7.333 13.235 5.370 1.00 0.60 C ATOM 368 CD GLU A 24 6.044 12.627 5.933 1.00 0.67 C ATOM 369 OE1 GLU A 24 5.386 11.899 5.205 1.00 0.81 O ATOM 370 OE2 GLU A 24 5.736 12.901 7.080 1.00 0.85 O ATOM 0 H GLU A 24 8.472 12.826 2.776 1.00 0.45 H new ATOM 0 HA GLU A 24 10.002 13.548 5.172 1.00 0.50 H new ATOM 0 HB2 GLU A 24 7.924 11.438 4.324 1.00 0.53 H new ATOM 0 HB3 GLU A 24 8.521 11.531 5.969 1.00 0.53 H new ATOM 0 HG2 GLU A 24 7.759 13.938 6.086 1.00 0.60 H new ATOM 0 HG3 GLU A 24 7.116 13.797 4.462 1.00 0.60 H new ATOM 377 N GLY A 25 10.888 10.875 3.531 1.00 0.45 N ATOM 378 CA GLY A 25 11.938 9.812 3.501 1.00 0.49 C ATOM 379 C GLY A 25 11.483 8.610 4.342 1.00 0.49 C ATOM 380 O GLY A 25 12.275 7.993 5.030 1.00 0.63 O ATOM 0 H GLY A 25 10.314 10.938 2.690 1.00 0.45 H new ATOM 0 HA2 GLY A 25 12.123 9.500 2.473 1.00 0.49 H new ATOM 0 HA3 GLY A 25 12.878 10.205 3.889 1.00 0.49 H new ATOM 384 N ARG A 26 10.216 8.275 4.288 1.00 0.42 N ATOM 385 CA ARG A 26 9.700 7.114 5.080 1.00 0.43 C ATOM 386 C ARG A 26 9.353 5.948 4.139 1.00 0.39 C ATOM 387 O ARG A 26 9.125 6.160 2.964 1.00 0.40 O ATOM 388 CB ARG A 26 8.445 7.642 5.781 1.00 0.46 C ATOM 389 CG ARG A 26 8.852 8.507 6.979 1.00 0.64 C ATOM 390 CD ARG A 26 8.073 8.067 8.223 1.00 0.89 C ATOM 391 NE ARG A 26 6.818 8.876 8.206 1.00 1.29 N ATOM 392 CZ ARG A 26 5.678 8.319 8.523 1.00 1.83 C ATOM 393 NH1 ARG A 26 5.068 7.545 7.663 1.00 2.14 N ATOM 394 NH2 ARG A 26 5.152 8.533 9.702 1.00 2.45 N ATOM 0 H ARG A 26 9.514 8.758 3.727 1.00 0.42 H new ATOM 0 HA ARG A 26 10.432 6.736 5.794 1.00 0.43 H new ATOM 0 HB2 ARG A 26 7.846 8.227 5.084 1.00 0.46 H new ATOM 0 HB3 ARG A 26 7.825 6.810 6.114 1.00 0.46 H new ATOM 0 HG2 ARG A 26 9.923 8.416 7.158 1.00 0.64 H new ATOM 0 HG3 ARG A 26 8.653 9.557 6.766 1.00 0.64 H new ATOM 0 HD2 ARG A 26 7.854 7.000 8.193 1.00 0.89 H new ATOM 0 HD3 ARG A 26 8.647 8.249 9.132 1.00 0.89 H new ATOM 0 HE ARG A 26 6.850 9.862 7.947 1.00 1.29 H new ATOM 0 HH11 ARG A 26 5.481 7.376 6.746 1.00 2.14 H new ATOM 0 HH12 ARG A 26 4.179 7.110 7.909 1.00 2.14 H new ATOM 0 HH21 ARG A 26 5.631 9.134 10.373 1.00 2.45 H new ATOM 0 HH22 ARG A 26 4.263 8.099 9.950 1.00 2.45 H new ATOM 408 N PRO A 27 9.335 4.750 4.685 1.00 0.39 N ATOM 409 CA PRO A 27 9.028 3.540 3.871 1.00 0.39 C ATOM 410 C PRO A 27 7.565 3.529 3.409 1.00 0.38 C ATOM 411 O PRO A 27 6.654 3.774 4.177 1.00 0.39 O ATOM 412 CB PRO A 27 9.330 2.382 4.815 1.00 0.43 C ATOM 413 CG PRO A 27 9.188 2.957 6.186 1.00 0.45 C ATOM 414 CD PRO A 27 9.588 4.407 6.092 1.00 0.42 C ATOM 0 HA PRO A 27 9.612 3.492 2.952 1.00 0.39 H new ATOM 0 HB2 PRO A 27 8.637 1.555 4.660 1.00 0.43 H new ATOM 0 HB3 PRO A 27 10.335 1.991 4.652 1.00 0.43 H new ATOM 0 HG2 PRO A 27 8.162 2.861 6.541 1.00 0.45 H new ATOM 0 HG3 PRO A 27 9.822 2.426 6.896 1.00 0.45 H new ATOM 0 HD2 PRO A 27 9.000 5.029 6.767 1.00 0.42 H new ATOM 0 HD3 PRO A 27 10.635 4.551 6.357 1.00 0.42 H new ATOM 422 N VAL A 28 7.354 3.247 2.148 1.00 0.38 N ATOM 423 CA VAL A 28 5.972 3.213 1.576 1.00 0.37 C ATOM 424 C VAL A 28 5.830 1.976 0.697 1.00 0.37 C ATOM 425 O VAL A 28 6.662 1.712 -0.150 1.00 0.41 O ATOM 426 CB VAL A 28 5.831 4.494 0.738 1.00 0.36 C ATOM 427 CG1 VAL A 28 4.373 4.938 0.726 1.00 0.39 C ATOM 428 CG2 VAL A 28 6.676 5.625 1.334 1.00 0.39 C ATOM 0 H VAL A 28 8.094 3.035 1.479 1.00 0.38 H new ATOM 0 HA VAL A 28 5.202 3.167 2.346 1.00 0.37 H new ATOM 0 HB VAL A 28 6.174 4.280 -0.274 1.00 0.36 H new ATOM 0 HG11 VAL A 28 4.274 5.846 0.132 1.00 0.39 H new ATOM 0 HG12 VAL A 28 3.757 4.151 0.291 1.00 0.39 H new ATOM 0 HG13 VAL A 28 4.044 5.135 1.746 1.00 0.39 H new ATOM 0 HG21 VAL A 28 6.563 6.523 0.726 1.00 0.39 H new ATOM 0 HG22 VAL A 28 6.343 5.831 2.351 1.00 0.39 H new ATOM 0 HG23 VAL A 28 7.724 5.327 1.349 1.00 0.39 H new ATOM 438 N ASP A 29 4.795 1.206 0.905 1.00 0.37 N ATOM 439 CA ASP A 29 4.614 -0.032 0.087 1.00 0.38 C ATOM 440 C ASP A 29 4.291 0.328 -1.371 1.00 0.34 C ATOM 441 O ASP A 29 3.144 0.368 -1.777 1.00 0.34 O ATOM 442 CB ASP A 29 3.438 -0.797 0.729 1.00 0.41 C ATOM 443 CG ASP A 29 2.321 0.160 1.187 1.00 0.44 C ATOM 444 OD1 ASP A 29 1.483 0.503 0.370 1.00 0.50 O ATOM 445 OD2 ASP A 29 2.324 0.526 2.352 1.00 0.52 O ATOM 0 H ASP A 29 4.070 1.378 1.602 1.00 0.37 H new ATOM 0 HA ASP A 29 5.521 -0.636 0.072 1.00 0.38 H new ATOM 0 HB2 ASP A 29 3.034 -1.512 0.012 1.00 0.41 H new ATOM 0 HB3 ASP A 29 3.799 -1.371 1.583 1.00 0.41 H new ATOM 450 N ILE A 30 5.301 0.546 -2.177 1.00 0.33 N ATOM 451 CA ILE A 30 5.040 0.875 -3.608 1.00 0.31 C ATOM 452 C ILE A 30 4.523 -0.365 -4.327 1.00 0.31 C ATOM 453 O ILE A 30 3.700 -0.267 -5.211 1.00 0.31 O ATOM 454 CB ILE A 30 6.376 1.335 -4.196 1.00 0.31 C ATOM 455 CG1 ILE A 30 6.719 2.729 -3.655 1.00 0.30 C ATOM 456 CG2 ILE A 30 6.265 1.393 -5.723 1.00 0.37 C ATOM 457 CD1 ILE A 30 5.742 3.767 -4.221 1.00 0.32 C ATOM 0 H ILE A 30 6.284 0.510 -1.908 1.00 0.33 H new ATOM 0 HA ILE A 30 4.287 1.655 -3.718 1.00 0.31 H new ATOM 0 HB ILE A 30 7.161 0.633 -3.914 1.00 0.31 H new ATOM 0 HG12 ILE A 30 6.670 2.728 -2.566 1.00 0.30 H new ATOM 0 HG13 ILE A 30 7.741 2.993 -3.928 1.00 0.30 H new ATOM 0 HG21 ILE A 30 7.215 1.720 -6.145 1.00 0.37 H new ATOM 0 HG22 ILE A 30 6.019 0.403 -6.108 1.00 0.37 H new ATOM 0 HG23 ILE A 30 5.482 2.097 -6.004 1.00 0.37 H new ATOM 0 HD11 ILE A 30 5.993 4.754 -3.831 1.00 0.32 H new ATOM 0 HD12 ILE A 30 5.812 3.778 -5.309 1.00 0.32 H new ATOM 0 HD13 ILE A 30 4.725 3.509 -3.926 1.00 0.32 H new ATOM 469 N LEU A 31 4.982 -1.533 -3.936 1.00 0.36 N ATOM 470 CA LEU A 31 4.489 -2.788 -4.577 1.00 0.39 C ATOM 471 C LEU A 31 2.956 -2.788 -4.546 1.00 0.39 C ATOM 472 O LEU A 31 2.304 -3.157 -5.504 1.00 0.41 O ATOM 473 CB LEU A 31 5.087 -3.924 -3.727 1.00 0.46 C ATOM 474 CG LEU A 31 4.394 -5.266 -4.010 1.00 0.51 C ATOM 475 CD1 LEU A 31 3.089 -5.345 -3.214 1.00 0.53 C ATOM 476 CD2 LEU A 31 4.095 -5.408 -5.508 1.00 0.53 C ATOM 0 H LEU A 31 5.676 -1.667 -3.201 1.00 0.36 H new ATOM 0 HA LEU A 31 4.782 -2.895 -5.621 1.00 0.39 H new ATOM 0 HB2 LEU A 31 6.153 -4.013 -3.936 1.00 0.46 H new ATOM 0 HB3 LEU A 31 4.989 -3.679 -2.670 1.00 0.46 H new ATOM 0 HG LEU A 31 5.057 -6.076 -3.707 1.00 0.51 H new ATOM 0 HD11 LEU A 31 2.597 -6.297 -3.415 1.00 0.53 H new ATOM 0 HD12 LEU A 31 3.307 -5.267 -2.149 1.00 0.53 H new ATOM 0 HD13 LEU A 31 2.432 -4.528 -3.511 1.00 0.53 H new ATOM 0 HD21 LEU A 31 3.604 -6.364 -5.692 1.00 0.53 H new ATOM 0 HD22 LEU A 31 3.441 -4.597 -5.827 1.00 0.53 H new ATOM 0 HD23 LEU A 31 5.027 -5.365 -6.071 1.00 0.53 H new ATOM 488 N ALA A 32 2.385 -2.331 -3.459 1.00 0.40 N ATOM 489 CA ALA A 32 0.898 -2.248 -3.359 1.00 0.42 C ATOM 490 C ALA A 32 0.362 -1.397 -4.520 1.00 0.38 C ATOM 491 O ALA A 32 -0.680 -1.674 -5.083 1.00 0.43 O ATOM 492 CB ALA A 32 0.652 -1.550 -2.021 1.00 0.43 C ATOM 0 H ALA A 32 2.890 -2.010 -2.633 1.00 0.40 H new ATOM 0 HA ALA A 32 0.404 -3.218 -3.412 1.00 0.42 H new ATOM 0 HB1 ALA A 32 -0.420 -1.443 -1.858 1.00 0.43 H new ATOM 0 HB2 ALA A 32 1.084 -2.144 -1.216 1.00 0.43 H new ATOM 0 HB3 ALA A 32 1.117 -0.564 -2.034 1.00 0.43 H new ATOM 498 N VAL A 33 1.089 -0.364 -4.877 1.00 0.33 N ATOM 499 CA VAL A 33 0.667 0.531 -6.002 1.00 0.30 C ATOM 500 C VAL A 33 1.029 -0.071 -7.372 1.00 0.29 C ATOM 501 O VAL A 33 0.399 0.231 -8.370 1.00 0.32 O ATOM 502 CB VAL A 33 1.444 1.831 -5.763 1.00 0.29 C ATOM 503 CG1 VAL A 33 1.506 2.661 -7.049 1.00 0.27 C ATOM 504 CG2 VAL A 33 0.740 2.648 -4.681 1.00 0.35 C ATOM 0 H VAL A 33 1.968 -0.100 -4.431 1.00 0.33 H new ATOM 0 HA VAL A 33 -0.413 0.679 -6.020 1.00 0.30 H new ATOM 0 HB VAL A 33 2.457 1.581 -5.449 1.00 0.29 H new ATOM 0 HG11 VAL A 33 2.061 3.580 -6.862 1.00 0.27 H new ATOM 0 HG12 VAL A 33 2.007 2.087 -7.829 1.00 0.27 H new ATOM 0 HG13 VAL A 33 0.495 2.907 -7.372 1.00 0.27 H new ATOM 0 HG21 VAL A 33 1.290 3.573 -4.508 1.00 0.35 H new ATOM 0 HG22 VAL A 33 -0.274 2.883 -5.005 1.00 0.35 H new ATOM 0 HG23 VAL A 33 0.701 2.071 -3.757 1.00 0.35 H new ATOM 514 N THR A 34 2.035 -0.902 -7.433 1.00 0.30 N ATOM 515 CA THR A 34 2.439 -1.503 -8.746 1.00 0.31 C ATOM 516 C THR A 34 1.437 -2.588 -9.169 1.00 0.35 C ATOM 517 O THR A 34 1.224 -2.816 -10.346 1.00 0.40 O ATOM 518 CB THR A 34 3.846 -2.095 -8.526 1.00 0.32 C ATOM 519 OG1 THR A 34 3.741 -3.375 -7.916 1.00 0.36 O ATOM 520 CG2 THR A 34 4.666 -1.168 -7.626 1.00 0.32 C ATOM 0 H THR A 34 2.597 -1.193 -6.633 1.00 0.30 H new ATOM 0 HA THR A 34 2.449 -0.762 -9.545 1.00 0.31 H new ATOM 0 HB THR A 34 4.343 -2.194 -9.491 1.00 0.32 H new ATOM 0 HG1 THR A 34 3.112 -3.329 -7.166 1.00 0.36 H new ATOM 0 HG21 THR A 34 5.659 -1.592 -7.475 1.00 0.32 H new ATOM 0 HG22 THR A 34 4.758 -0.190 -8.098 1.00 0.32 H new ATOM 0 HG23 THR A 34 4.167 -1.061 -6.663 1.00 0.32 H new ATOM 528 N GLY A 35 0.811 -3.246 -8.221 1.00 0.42 N ATOM 529 CA GLY A 35 -0.188 -4.301 -8.563 1.00 0.48 C ATOM 530 C GLY A 35 -1.510 -3.646 -8.990 1.00 0.46 C ATOM 531 O GLY A 35 -2.283 -4.222 -9.732 1.00 0.62 O ATOM 0 H GLY A 35 0.952 -3.095 -7.222 1.00 0.42 H new ATOM 0 HA2 GLY A 35 0.194 -4.929 -9.368 1.00 0.48 H new ATOM 0 HA3 GLY A 35 -0.354 -4.950 -7.703 1.00 0.48 H new ATOM 535 N ASN A 36 -1.775 -2.443 -8.527 1.00 0.44 N ATOM 536 CA ASN A 36 -3.046 -1.747 -8.903 1.00 0.46 C ATOM 537 C ASN A 36 -2.942 -1.174 -10.323 1.00 0.40 C ATOM 538 O ASN A 36 -3.658 -1.587 -11.217 1.00 0.56 O ATOM 539 CB ASN A 36 -3.204 -0.615 -7.881 1.00 0.51 C ATOM 540 CG ASN A 36 -4.370 -0.924 -6.941 1.00 0.75 C ATOM 541 OD1 ASN A 36 -4.200 -1.604 -5.951 1.00 1.22 O ATOM 542 ND2 ASN A 36 -5.555 -0.444 -7.207 1.00 1.17 N ATOM 0 H ASN A 36 -1.163 -1.915 -7.904 1.00 0.44 H new ATOM 0 HA ASN A 36 -3.899 -2.425 -8.895 1.00 0.46 H new ATOM 0 HB2 ASN A 36 -2.284 -0.499 -7.308 1.00 0.51 H new ATOM 0 HB3 ASN A 36 -3.380 0.330 -8.395 1.00 0.51 H new ATOM 0 HD21 ASN A 36 -6.337 -0.641 -6.582 1.00 1.17 H new ATOM 0 HD22 ASN A 36 -5.699 0.128 -8.039 1.00 1.17 H new ATOM 549 N MET A 37 -2.060 -0.224 -10.536 1.00 0.41 N ATOM 550 CA MET A 37 -1.914 0.378 -11.897 1.00 0.41 C ATOM 551 C MET A 37 -0.500 0.141 -12.444 1.00 0.35 C ATOM 552 O MET A 37 0.417 -0.176 -11.709 1.00 0.39 O ATOM 553 CB MET A 37 -2.190 1.877 -11.708 1.00 0.47 C ATOM 554 CG MET A 37 -1.088 2.520 -10.855 1.00 0.45 C ATOM 555 SD MET A 37 -0.807 4.219 -11.413 1.00 0.76 S ATOM 556 CE MET A 37 0.147 4.779 -9.982 1.00 1.01 C ATOM 0 H MET A 37 -1.437 0.159 -9.825 1.00 0.41 H new ATOM 0 HA MET A 37 -2.600 -0.068 -12.617 1.00 0.41 H new ATOM 0 HB2 MET A 37 -2.241 2.369 -12.679 1.00 0.47 H new ATOM 0 HB3 MET A 37 -3.159 2.017 -11.228 1.00 0.47 H new ATOM 0 HG2 MET A 37 -1.377 2.514 -9.804 1.00 0.45 H new ATOM 0 HG3 MET A 37 -0.167 1.942 -10.936 1.00 0.45 H new ATOM 0 HE1 MET A 37 -0.476 5.418 -9.357 1.00 1.01 H new ATOM 0 HE2 MET A 37 0.476 3.916 -9.404 1.00 1.01 H new ATOM 0 HE3 MET A 37 1.017 5.341 -10.322 1.00 1.01 H new ATOM 566 N ASP A 38 -0.324 0.291 -13.734 1.00 0.35 N ATOM 567 CA ASP A 38 1.025 0.072 -14.343 1.00 0.35 C ATOM 568 C ASP A 38 1.309 1.112 -15.437 1.00 0.38 C ATOM 569 O ASP A 38 2.402 1.639 -15.523 1.00 0.39 O ATOM 570 CB ASP A 38 0.970 -1.331 -14.943 1.00 0.44 C ATOM 571 CG ASP A 38 1.132 -2.371 -13.830 1.00 0.51 C ATOM 572 OD1 ASP A 38 2.258 -2.610 -13.427 1.00 0.65 O ATOM 573 OD2 ASP A 38 0.125 -2.909 -13.397 1.00 0.62 O ATOM 0 H ASP A 38 -1.057 0.556 -14.392 1.00 0.35 H new ATOM 0 HA ASP A 38 1.821 0.173 -13.605 1.00 0.35 H new ATOM 0 HB2 ASP A 38 0.022 -1.480 -15.459 1.00 0.44 H new ATOM 0 HB3 ASP A 38 1.759 -1.452 -15.685 1.00 0.44 H new ATOM 578 N GLU A 39 0.336 1.406 -16.273 1.00 0.43 N ATOM 579 CA GLU A 39 0.547 2.415 -17.366 1.00 0.50 C ATOM 580 C GLU A 39 1.093 3.720 -16.778 1.00 0.47 C ATOM 581 O GLU A 39 2.161 4.175 -17.142 1.00 0.52 O ATOM 582 CB GLU A 39 -0.836 2.650 -17.978 1.00 0.57 C ATOM 583 CG GLU A 39 -1.282 1.402 -18.748 1.00 0.68 C ATOM 584 CD GLU A 39 -1.069 1.614 -20.247 1.00 1.32 C ATOM 585 OE1 GLU A 39 -1.975 2.117 -20.890 1.00 1.98 O ATOM 586 OE2 GLU A 39 -0.003 1.265 -20.728 1.00 2.05 O ATOM 0 H GLU A 39 -0.595 0.990 -16.245 1.00 0.43 H new ATOM 0 HA GLU A 39 1.265 2.067 -18.109 1.00 0.50 H new ATOM 0 HB2 GLU A 39 -1.556 2.881 -17.193 1.00 0.57 H new ATOM 0 HB3 GLU A 39 -0.806 3.510 -18.647 1.00 0.57 H new ATOM 0 HG2 GLU A 39 -0.716 0.534 -18.410 1.00 0.68 H new ATOM 0 HG3 GLU A 39 -2.333 1.196 -18.546 1.00 0.68 H new ATOM 593 N GLU A 40 0.372 4.312 -15.857 1.00 0.44 N ATOM 594 CA GLU A 40 0.853 5.578 -15.223 1.00 0.44 C ATOM 595 C GLU A 40 1.942 5.253 -14.191 1.00 0.34 C ATOM 596 O GLU A 40 2.794 6.070 -13.895 1.00 0.37 O ATOM 597 CB GLU A 40 -0.376 6.183 -14.537 1.00 0.52 C ATOM 598 CG GLU A 40 -0.063 7.617 -14.091 1.00 0.60 C ATOM 599 CD GLU A 40 -0.045 7.689 -12.562 1.00 0.63 C ATOM 600 OE1 GLU A 40 -1.096 7.919 -11.986 1.00 0.79 O ATOM 601 OE2 GLU A 40 1.019 7.512 -11.991 1.00 0.69 O ATOM 0 H GLU A 40 -0.528 3.973 -15.517 1.00 0.44 H new ATOM 0 HA GLU A 40 1.284 6.269 -15.948 1.00 0.44 H new ATOM 0 HB2 GLU A 40 -1.225 6.181 -15.221 1.00 0.52 H new ATOM 0 HB3 GLU A 40 -0.659 5.577 -13.676 1.00 0.52 H new ATOM 0 HG2 GLU A 40 0.901 7.930 -14.491 1.00 0.60 H new ATOM 0 HG3 GLU A 40 -0.811 8.303 -14.488 1.00 0.60 H new ATOM 608 N HIS A 41 1.917 4.055 -13.652 1.00 0.30 N ATOM 609 CA HIS A 41 2.941 3.644 -12.645 1.00 0.26 C ATOM 610 C HIS A 41 4.354 3.649 -13.257 1.00 0.27 C ATOM 611 O HIS A 41 5.337 3.705 -12.544 1.00 0.32 O ATOM 612 CB HIS A 41 2.536 2.222 -12.246 1.00 0.28 C ATOM 613 CG HIS A 41 3.416 1.743 -11.127 1.00 0.27 C ATOM 614 ND1 HIS A 41 3.381 2.313 -9.865 1.00 0.30 N ATOM 615 CD2 HIS A 41 4.369 0.759 -11.070 1.00 0.39 C ATOM 616 CE1 HIS A 41 4.289 1.674 -9.108 1.00 0.35 C ATOM 617 NE2 HIS A 41 4.919 0.716 -9.795 1.00 0.40 N ATOM 0 H HIS A 41 1.223 3.340 -13.871 1.00 0.30 H new ATOM 0 HA HIS A 41 2.975 4.325 -11.795 1.00 0.26 H new ATOM 0 HB2 HIS A 41 1.492 2.204 -11.934 1.00 0.28 H new ATOM 0 HB3 HIS A 41 2.624 1.554 -13.103 1.00 0.28 H new ATOM 0 HD2 HIS A 41 4.649 0.116 -11.891 1.00 0.39 H new ATOM 0 HE1 HIS A 41 4.486 1.906 -8.072 1.00 0.35 H new ATOM 0 HE2 HIS A 41 5.648 0.088 -9.456 1.00 0.40 H new ATOM 625 N ARG A 42 4.460 3.584 -14.567 1.00 0.32 N ATOM 626 CA ARG A 42 5.810 3.582 -15.223 1.00 0.39 C ATOM 627 C ARG A 42 6.627 4.804 -14.777 1.00 0.33 C ATOM 628 O ARG A 42 7.672 4.667 -14.170 1.00 0.34 O ATOM 629 CB ARG A 42 5.527 3.642 -16.728 1.00 0.50 C ATOM 630 CG ARG A 42 5.094 2.260 -17.231 1.00 0.65 C ATOM 631 CD ARG A 42 6.329 1.444 -17.626 1.00 1.14 C ATOM 632 NE ARG A 42 6.512 0.458 -16.523 1.00 1.54 N ATOM 633 CZ ARG A 42 6.005 -0.742 -16.627 1.00 2.04 C ATOM 634 NH1 ARG A 42 6.595 -1.637 -17.373 1.00 2.75 N ATOM 635 NH2 ARG A 42 4.908 -1.047 -15.982 1.00 2.15 N ATOM 0 H ARG A 42 3.669 3.532 -15.209 1.00 0.32 H new ATOM 0 HA ARG A 42 6.392 2.701 -14.955 1.00 0.39 H new ATOM 0 HB2 ARG A 42 4.746 4.374 -16.931 1.00 0.50 H new ATOM 0 HB3 ARG A 42 6.419 3.971 -17.262 1.00 0.50 H new ATOM 0 HG2 ARG A 42 4.535 1.738 -16.454 1.00 0.65 H new ATOM 0 HG3 ARG A 42 4.427 2.366 -18.087 1.00 0.65 H new ATOM 0 HD2 ARG A 42 6.181 0.943 -18.582 1.00 1.14 H new ATOM 0 HD3 ARG A 42 7.206 2.083 -17.733 1.00 1.14 H new ATOM 0 HE ARG A 42 7.033 0.720 -15.686 1.00 1.54 H new ATOM 0 HH11 ARG A 42 7.451 -1.399 -17.874 1.00 2.75 H new ATOM 0 HH12 ARG A 42 6.200 -2.574 -17.455 1.00 2.75 H new ATOM 0 HH21 ARG A 42 4.449 -0.348 -15.398 1.00 2.15 H new ATOM 0 HH22 ARG A 42 4.512 -1.984 -16.063 1.00 2.15 H new ATOM 649 N THR A 43 6.153 5.994 -15.064 1.00 0.34 N ATOM 650 CA THR A 43 6.903 7.221 -14.645 1.00 0.32 C ATOM 651 C THR A 43 6.781 7.426 -13.126 1.00 0.27 C ATOM 652 O THR A 43 7.693 7.923 -12.485 1.00 0.27 O ATOM 653 CB THR A 43 6.261 8.387 -15.420 1.00 0.42 C ATOM 654 OG1 THR A 43 7.050 9.555 -15.246 1.00 0.76 O ATOM 655 CG2 THR A 43 4.840 8.652 -14.912 1.00 0.52 C ATOM 0 H THR A 43 5.283 6.168 -15.568 1.00 0.34 H new ATOM 0 HA THR A 43 7.968 7.145 -14.864 1.00 0.32 H new ATOM 0 HB THR A 43 6.211 8.124 -16.477 1.00 0.42 H new ATOM 0 HG1 THR A 43 6.646 10.299 -15.739 1.00 0.76 H new ATOM 0 HG21 THR A 43 4.402 9.479 -15.471 1.00 0.52 H new ATOM 0 HG22 THR A 43 4.232 7.758 -15.050 1.00 0.52 H new ATOM 0 HG23 THR A 43 4.874 8.908 -13.853 1.00 0.52 H new ATOM 663 N TRP A 44 5.666 7.035 -12.545 1.00 0.25 N ATOM 664 CA TRP A 44 5.491 7.197 -11.070 1.00 0.23 C ATOM 665 C TRP A 44 6.577 6.416 -10.322 1.00 0.21 C ATOM 666 O TRP A 44 7.261 6.963 -9.482 1.00 0.25 O ATOM 667 CB TRP A 44 4.096 6.642 -10.752 1.00 0.26 C ATOM 668 CG TRP A 44 3.973 6.400 -9.276 1.00 0.26 C ATOM 669 CD1 TRP A 44 4.250 5.226 -8.666 1.00 0.29 C ATOM 670 CD2 TRP A 44 3.565 7.322 -8.221 1.00 0.26 C ATOM 671 NE1 TRP A 44 4.035 5.365 -7.308 1.00 0.30 N ATOM 672 CE2 TRP A 44 3.613 6.637 -6.983 1.00 0.29 C ATOM 673 CE3 TRP A 44 3.163 8.672 -8.215 1.00 0.30 C ATOM 674 CZ2 TRP A 44 3.272 7.265 -5.785 1.00 0.33 C ATOM 675 CZ3 TRP A 44 2.820 9.306 -7.008 1.00 0.35 C ATOM 676 CH2 TRP A 44 2.877 8.604 -5.796 1.00 0.36 C ATOM 0 H TRP A 44 4.875 6.613 -13.031 1.00 0.25 H new ATOM 0 HA TRP A 44 5.580 8.238 -10.760 1.00 0.23 H new ATOM 0 HB2 TRP A 44 3.331 7.345 -11.080 1.00 0.26 H new ATOM 0 HB3 TRP A 44 3.930 5.713 -11.298 1.00 0.26 H new ATOM 0 HD1 TRP A 44 4.585 4.326 -9.160 1.00 0.29 H new ATOM 0 HE1 TRP A 44 4.172 4.617 -6.628 1.00 0.30 H new ATOM 0 HE3 TRP A 44 3.118 9.223 -9.143 1.00 0.30 H new ATOM 0 HZ2 TRP A 44 3.313 6.719 -4.854 1.00 0.33 H new ATOM 0 HZ3 TRP A 44 2.511 10.341 -7.015 1.00 0.35 H new ATOM 0 HH2 TRP A 44 2.616 9.098 -4.872 1.00 0.36 H new ATOM 687 N PHE A 45 6.744 5.145 -10.617 1.00 0.22 N ATOM 688 CA PHE A 45 7.794 4.359 -9.899 1.00 0.22 C ATOM 689 C PHE A 45 9.197 4.780 -10.344 1.00 0.22 C ATOM 690 O PHE A 45 10.149 4.515 -9.659 1.00 0.27 O ATOM 691 CB PHE A 45 7.555 2.878 -10.220 1.00 0.25 C ATOM 692 CG PHE A 45 8.034 2.016 -9.053 1.00 0.25 C ATOM 693 CD1 PHE A 45 8.724 2.595 -7.970 1.00 0.28 C ATOM 694 CD2 PHE A 45 7.776 0.639 -9.048 1.00 0.26 C ATOM 695 CE1 PHE A 45 9.148 1.801 -6.900 1.00 0.30 C ATOM 696 CE2 PHE A 45 8.197 -0.152 -7.970 1.00 0.29 C ATOM 697 CZ PHE A 45 8.882 0.431 -6.897 1.00 0.30 C ATOM 0 H PHE A 45 6.207 4.628 -11.313 1.00 0.22 H new ATOM 0 HA PHE A 45 7.730 4.539 -8.826 1.00 0.22 H new ATOM 0 HB2 PHE A 45 6.495 2.702 -10.404 1.00 0.25 H new ATOM 0 HB3 PHE A 45 8.087 2.603 -11.131 1.00 0.25 H new ATOM 0 HD1 PHE A 45 8.926 3.656 -7.966 1.00 0.28 H new ATOM 0 HD2 PHE A 45 7.252 0.186 -9.876 1.00 0.26 H new ATOM 0 HE1 PHE A 45 9.682 2.248 -6.075 1.00 0.30 H new ATOM 0 HE2 PHE A 45 7.993 -1.213 -7.967 1.00 0.29 H new ATOM 0 HZ PHE A 45 9.205 -0.180 -6.067 1.00 0.30 H new ATOM 707 N CYS A 46 9.348 5.438 -11.469 1.00 0.23 N ATOM 708 CA CYS A 46 10.724 5.864 -11.883 1.00 0.24 C ATOM 709 C CYS A 46 11.338 6.712 -10.756 1.00 0.22 C ATOM 710 O CYS A 46 12.360 6.363 -10.177 1.00 0.24 O ATOM 711 CB CYS A 46 10.536 6.695 -13.157 1.00 0.27 C ATOM 712 SG CYS A 46 11.738 6.170 -14.406 1.00 0.95 S ATOM 0 H CYS A 46 8.595 5.695 -12.108 1.00 0.23 H new ATOM 0 HA CYS A 46 11.391 5.022 -12.068 1.00 0.24 H new ATOM 0 HB2 CYS A 46 9.522 6.571 -13.538 1.00 0.27 H new ATOM 0 HB3 CYS A 46 10.666 7.754 -12.935 1.00 0.27 H new ATOM 0 HG CYS A 46 11.576 6.874 -15.487 1.00 0.95 H new ATOM 718 N ALA A 47 10.693 7.802 -10.417 1.00 0.21 N ATOM 719 CA ALA A 47 11.204 8.667 -9.309 1.00 0.22 C ATOM 720 C ALA A 47 10.923 8.010 -7.947 1.00 0.22 C ATOM 721 O ALA A 47 11.578 8.304 -6.966 1.00 0.26 O ATOM 722 CB ALA A 47 10.433 9.983 -9.436 1.00 0.27 C ATOM 0 H ALA A 47 9.835 8.130 -10.860 1.00 0.21 H new ATOM 0 HA ALA A 47 12.281 8.820 -9.374 1.00 0.22 H new ATOM 0 HB1 ALA A 47 10.755 10.670 -8.654 1.00 0.27 H new ATOM 0 HB2 ALA A 47 10.629 10.427 -10.412 1.00 0.27 H new ATOM 0 HB3 ALA A 47 9.365 9.790 -9.333 1.00 0.27 H new ATOM 728 N ARG A 48 9.961 7.114 -7.884 1.00 0.22 N ATOM 729 CA ARG A 48 9.645 6.431 -6.589 1.00 0.24 C ATOM 730 C ARG A 48 10.528 5.185 -6.407 1.00 0.25 C ATOM 731 O ARG A 48 10.621 4.636 -5.327 1.00 0.31 O ATOM 732 CB ARG A 48 8.168 6.031 -6.694 1.00 0.28 C ATOM 733 CG ARG A 48 7.280 7.125 -6.085 1.00 0.32 C ATOM 734 CD ARG A 48 7.564 8.468 -6.764 1.00 0.45 C ATOM 735 NE ARG A 48 6.319 9.263 -6.579 1.00 0.37 N ATOM 736 CZ ARG A 48 6.266 10.194 -5.666 1.00 0.77 C ATOM 737 NH1 ARG A 48 6.032 9.874 -4.422 1.00 1.31 N ATOM 738 NH2 ARG A 48 6.447 11.445 -5.999 1.00 1.20 N ATOM 0 H ARG A 48 9.383 6.828 -8.674 1.00 0.22 H new ATOM 0 HA ARG A 48 9.832 7.078 -5.732 1.00 0.24 H new ATOM 0 HB2 ARG A 48 7.899 5.873 -7.739 1.00 0.28 H new ATOM 0 HB3 ARG A 48 8.001 5.086 -6.176 1.00 0.28 H new ATOM 0 HG2 ARG A 48 6.229 6.862 -6.207 1.00 0.32 H new ATOM 0 HG3 ARG A 48 7.467 7.203 -5.014 1.00 0.32 H new ATOM 0 HD2 ARG A 48 8.421 8.966 -6.311 1.00 0.45 H new ATOM 0 HD3 ARG A 48 7.794 8.335 -7.821 1.00 0.45 H new ATOM 0 HE ARG A 48 5.506 9.080 -7.167 1.00 0.37 H new ATOM 0 HH11 ARG A 48 5.891 8.897 -4.165 1.00 1.31 H new ATOM 0 HH12 ARG A 48 5.990 10.601 -3.708 1.00 1.31 H new ATOM 0 HH21 ARG A 48 6.629 11.693 -6.972 1.00 1.20 H new ATOM 0 HH22 ARG A 48 6.406 12.174 -5.286 1.00 1.20 H new ATOM 752 N TYR A 49 11.188 4.752 -7.454 1.00 0.24 N ATOM 753 CA TYR A 49 12.082 3.562 -7.359 1.00 0.26 C ATOM 754 C TYR A 49 13.314 3.964 -6.571 1.00 0.27 C ATOM 755 O TYR A 49 13.649 3.381 -5.559 1.00 0.32 O ATOM 756 CB TYR A 49 12.493 3.251 -8.801 1.00 0.27 C ATOM 757 CG TYR A 49 11.821 1.988 -9.292 1.00 0.31 C ATOM 758 CD1 TYR A 49 11.895 0.814 -8.535 1.00 0.36 C ATOM 759 CD2 TYR A 49 11.136 1.990 -10.514 1.00 0.34 C ATOM 760 CE1 TYR A 49 11.285 -0.357 -8.998 1.00 0.41 C ATOM 761 CE2 TYR A 49 10.526 0.820 -10.977 1.00 0.40 C ATOM 762 CZ TYR A 49 10.600 -0.355 -10.219 1.00 0.43 C ATOM 763 OH TYR A 49 9.997 -1.510 -10.675 1.00 0.50 O ATOM 0 H TYR A 49 11.143 5.179 -8.379 1.00 0.24 H new ATOM 0 HA TYR A 49 11.605 2.709 -6.877 1.00 0.26 H new ATOM 0 HB2 TYR A 49 12.225 4.086 -9.448 1.00 0.27 H new ATOM 0 HB3 TYR A 49 13.576 3.138 -8.859 1.00 0.27 H new ATOM 0 HD1 TYR A 49 12.423 0.811 -7.593 1.00 0.36 H new ATOM 0 HD2 TYR A 49 11.079 2.896 -11.099 1.00 0.34 H new ATOM 0 HE1 TYR A 49 11.343 -1.263 -8.413 1.00 0.41 H new ATOM 0 HE2 TYR A 49 9.998 0.823 -11.919 1.00 0.40 H new ATOM 0 HH TYR A 49 9.564 -1.335 -11.537 1.00 0.50 H new ATOM 773 N ALA A 50 13.973 4.984 -7.047 1.00 0.25 N ATOM 774 CA ALA A 50 15.189 5.494 -6.364 1.00 0.26 C ATOM 775 C ALA A 50 14.824 6.039 -4.986 1.00 0.26 C ATOM 776 O ALA A 50 15.498 5.783 -4.008 1.00 0.29 O ATOM 777 CB ALA A 50 15.653 6.620 -7.262 1.00 0.28 C ATOM 0 H ALA A 50 13.714 5.491 -7.893 1.00 0.25 H new ATOM 0 HA ALA A 50 15.949 4.728 -6.212 1.00 0.26 H new ATOM 0 HB1 ALA A 50 16.554 7.070 -6.845 1.00 0.28 H new ATOM 0 HB2 ALA A 50 15.869 6.227 -8.256 1.00 0.28 H new ATOM 0 HB3 ALA A 50 14.870 7.375 -7.333 1.00 0.28 H new ATOM 783 N TRP A 51 13.749 6.784 -4.909 1.00 0.25 N ATOM 784 CA TRP A 51 13.311 7.347 -3.603 1.00 0.25 C ATOM 785 C TRP A 51 13.123 6.203 -2.604 1.00 0.26 C ATOM 786 O TRP A 51 13.762 6.169 -1.577 1.00 0.28 O ATOM 787 CB TRP A 51 11.989 8.053 -3.913 1.00 0.27 C ATOM 788 CG TRP A 51 11.095 8.067 -2.706 1.00 0.27 C ATOM 789 CD1 TRP A 51 11.336 8.731 -1.551 1.00 0.30 C ATOM 790 CD2 TRP A 51 9.823 7.384 -2.524 1.00 0.29 C ATOM 791 NE1 TRP A 51 10.287 8.497 -0.675 1.00 0.31 N ATOM 792 CE2 TRP A 51 9.327 7.676 -1.234 1.00 0.29 C ATOM 793 CE3 TRP A 51 9.057 6.549 -3.352 1.00 0.35 C ATOM 794 CZ2 TRP A 51 8.109 7.154 -0.785 1.00 0.32 C ATOM 795 CZ3 TRP A 51 7.838 6.025 -2.906 1.00 0.40 C ATOM 796 CH2 TRP A 51 7.365 6.327 -1.627 1.00 0.38 C ATOM 0 H TRP A 51 13.155 7.025 -5.702 1.00 0.25 H new ATOM 0 HA TRP A 51 14.029 8.037 -3.160 1.00 0.25 H new ATOM 0 HB2 TRP A 51 12.185 9.075 -4.238 1.00 0.27 H new ATOM 0 HB3 TRP A 51 11.486 7.547 -4.737 1.00 0.27 H new ATOM 0 HD1 TRP A 51 12.202 9.342 -1.346 1.00 0.30 H new ATOM 0 HE1 TRP A 51 10.231 8.884 0.267 1.00 0.31 H new ATOM 0 HE3 TRP A 51 9.412 6.308 -4.343 1.00 0.35 H new ATOM 0 HZ2 TRP A 51 7.748 7.389 0.205 1.00 0.32 H new ATOM 0 HZ3 TRP A 51 7.260 5.384 -3.555 1.00 0.40 H new ATOM 0 HH2 TRP A 51 6.423 5.920 -1.290 1.00 0.38 H new ATOM 807 N TYR A 52 12.266 5.259 -2.913 1.00 0.28 N ATOM 808 CA TYR A 52 12.053 4.105 -1.987 1.00 0.29 C ATOM 809 C TYR A 52 13.382 3.388 -1.728 1.00 0.31 C ATOM 810 O TYR A 52 13.627 2.888 -0.650 1.00 0.36 O ATOM 811 CB TYR A 52 11.077 3.173 -2.712 1.00 0.33 C ATOM 812 CG TYR A 52 10.814 1.961 -1.850 1.00 0.35 C ATOM 813 CD1 TYR A 52 9.894 2.040 -0.800 1.00 0.42 C ATOM 814 CD2 TYR A 52 11.497 0.764 -2.097 1.00 0.45 C ATOM 815 CE1 TYR A 52 9.653 0.922 0.005 1.00 0.46 C ATOM 816 CE2 TYR A 52 11.254 -0.356 -1.291 1.00 0.50 C ATOM 817 CZ TYR A 52 10.333 -0.276 -0.240 1.00 0.46 C ATOM 818 OH TYR A 52 10.095 -1.380 0.554 1.00 0.54 O ATOM 0 H TYR A 52 11.706 5.239 -3.765 1.00 0.28 H new ATOM 0 HA TYR A 52 11.663 4.424 -1.020 1.00 0.29 H new ATOM 0 HB2 TYR A 52 10.143 3.695 -2.920 1.00 0.33 H new ATOM 0 HB3 TYR A 52 11.492 2.868 -3.672 1.00 0.33 H new ATOM 0 HD1 TYR A 52 9.369 2.965 -0.611 1.00 0.42 H new ATOM 0 HD2 TYR A 52 12.209 0.704 -2.907 1.00 0.45 H new ATOM 0 HE1 TYR A 52 8.942 0.983 0.816 1.00 0.46 H new ATOM 0 HE2 TYR A 52 11.778 -1.281 -1.481 1.00 0.50 H new ATOM 0 HH TYR A 52 9.833 -1.087 1.452 1.00 0.54 H new ATOM 828 N CYS A 53 14.238 3.337 -2.715 1.00 0.30 N ATOM 829 CA CYS A 53 15.554 2.655 -2.543 1.00 0.33 C ATOM 830 C CYS A 53 16.402 3.355 -1.468 1.00 0.33 C ATOM 831 O CYS A 53 16.974 2.707 -0.610 1.00 0.37 O ATOM 832 CB CYS A 53 16.213 2.751 -3.922 1.00 0.35 C ATOM 833 SG CYS A 53 17.776 1.840 -3.915 1.00 0.46 S ATOM 0 H CYS A 53 14.080 3.741 -3.638 1.00 0.30 H new ATOM 0 HA CYS A 53 15.448 1.623 -2.208 1.00 0.33 H new ATOM 0 HB2 CYS A 53 15.547 2.344 -4.683 1.00 0.35 H new ATOM 0 HB3 CYS A 53 16.391 3.795 -4.179 1.00 0.35 H new ATOM 0 HG CYS A 53 18.331 1.922 -5.088 1.00 0.46 H new ATOM 839 N GLN A 54 16.496 4.664 -1.508 1.00 0.33 N ATOM 840 CA GLN A 54 17.322 5.391 -0.485 1.00 0.35 C ATOM 841 C GLN A 54 16.554 5.601 0.836 1.00 0.35 C ATOM 842 O GLN A 54 17.154 5.656 1.894 1.00 0.38 O ATOM 843 CB GLN A 54 17.693 6.734 -1.136 1.00 0.38 C ATOM 844 CG GLN A 54 16.445 7.602 -1.336 1.00 0.36 C ATOM 845 CD GLN A 54 16.549 8.872 -0.483 1.00 0.43 C ATOM 846 OE1 GLN A 54 16.244 9.952 -0.947 1.00 0.60 O ATOM 847 NE2 GLN A 54 16.966 8.790 0.753 1.00 0.49 N ATOM 0 H GLN A 54 16.040 5.259 -2.200 1.00 0.33 H new ATOM 0 HA GLN A 54 18.206 4.815 -0.213 1.00 0.35 H new ATOM 0 HB2 GLN A 54 18.412 7.261 -0.509 1.00 0.38 H new ATOM 0 HB3 GLN A 54 18.177 6.557 -2.097 1.00 0.38 H new ATOM 0 HG2 GLN A 54 16.341 7.868 -2.388 1.00 0.36 H new ATOM 0 HG3 GLN A 54 15.553 7.040 -1.060 1.00 0.36 H new ATOM 0 HE21 GLN A 54 17.223 7.884 1.146 1.00 0.49 H new ATOM 0 HE22 GLN A 54 17.034 9.632 1.325 1.00 0.49 H new ATOM 856 N GLN A 55 15.247 5.728 0.799 1.00 0.33 N ATOM 857 CA GLN A 55 14.490 5.944 2.078 1.00 0.34 C ATOM 858 C GLN A 55 14.261 4.620 2.823 1.00 0.33 C ATOM 859 O GLN A 55 14.296 4.588 4.036 1.00 0.36 O ATOM 860 CB GLN A 55 13.149 6.595 1.701 1.00 0.35 C ATOM 861 CG GLN A 55 12.403 5.748 0.666 1.00 0.33 C ATOM 862 CD GLN A 55 11.254 4.997 1.333 1.00 0.38 C ATOM 863 OE1 GLN A 55 11.392 4.506 2.434 1.00 0.46 O ATOM 864 NE2 GLN A 55 10.119 4.880 0.704 1.00 0.40 N ATOM 0 H GLN A 55 14.678 5.692 -0.047 1.00 0.33 H new ATOM 0 HA GLN A 55 15.059 6.585 2.751 1.00 0.34 H new ATOM 0 HB2 GLN A 55 12.533 6.712 2.593 1.00 0.35 H new ATOM 0 HB3 GLN A 55 13.325 7.594 1.301 1.00 0.35 H new ATOM 0 HG2 GLN A 55 12.018 6.387 -0.129 1.00 0.33 H new ATOM 0 HG3 GLN A 55 13.089 5.040 0.201 1.00 0.33 H new ATOM 0 HE21 GLN A 55 10.004 5.293 -0.221 1.00 0.40 H new ATOM 0 HE22 GLN A 55 9.346 4.375 1.137 1.00 0.40 H new ATOM 873 N MET A 56 14.029 3.532 2.122 1.00 0.33 N ATOM 874 CA MET A 56 13.803 2.230 2.828 1.00 0.35 C ATOM 875 C MET A 56 15.106 1.747 3.468 1.00 0.34 C ATOM 876 O MET A 56 15.115 1.321 4.608 1.00 0.38 O ATOM 877 CB MET A 56 13.329 1.243 1.765 1.00 0.41 C ATOM 878 CG MET A 56 12.316 0.279 2.389 1.00 0.43 C ATOM 879 SD MET A 56 13.176 -0.874 3.490 1.00 0.68 S ATOM 880 CE MET A 56 12.307 -2.374 2.974 1.00 1.51 C ATOM 0 H MET A 56 13.987 3.490 1.104 1.00 0.33 H new ATOM 0 HA MET A 56 13.067 2.329 3.626 1.00 0.35 H new ATOM 0 HB2 MET A 56 12.874 1.778 0.932 1.00 0.41 H new ATOM 0 HB3 MET A 56 14.177 0.688 1.363 1.00 0.41 H new ATOM 0 HG2 MET A 56 11.563 0.837 2.946 1.00 0.43 H new ATOM 0 HG3 MET A 56 11.792 -0.271 1.607 1.00 0.43 H new ATOM 0 HE1 MET A 56 12.687 -3.226 3.537 1.00 1.51 H new ATOM 0 HE2 MET A 56 11.240 -2.260 3.164 1.00 1.51 H new ATOM 0 HE3 MET A 56 12.470 -2.541 1.909 1.00 1.51 H new ATOM 890 N MET A 57 16.209 1.827 2.758 1.00 0.35 N ATOM 891 CA MET A 57 17.509 1.391 3.358 1.00 0.39 C ATOM 892 C MET A 57 17.823 2.265 4.584 1.00 0.39 C ATOM 893 O MET A 57 18.439 1.815 5.531 1.00 0.44 O ATOM 894 CB MET A 57 18.566 1.559 2.254 1.00 0.45 C ATOM 895 CG MET A 57 18.791 3.043 1.942 1.00 0.46 C ATOM 896 SD MET A 57 20.210 3.654 2.885 1.00 0.60 S ATOM 897 CE MET A 57 20.825 4.811 1.637 1.00 1.10 C ATOM 0 H MET A 57 16.264 2.172 1.800 1.00 0.35 H new ATOM 0 HA MET A 57 17.484 0.357 3.701 1.00 0.39 H new ATOM 0 HB2 MET A 57 19.504 1.102 2.569 1.00 0.45 H new ATOM 0 HB3 MET A 57 18.244 1.037 1.353 1.00 0.45 H new ATOM 0 HG2 MET A 57 18.966 3.178 0.875 1.00 0.46 H new ATOM 0 HG3 MET A 57 17.900 3.617 2.194 1.00 0.46 H new ATOM 0 HE1 MET A 57 21.717 5.312 2.013 1.00 1.10 H new ATOM 0 HE2 MET A 57 21.072 4.266 0.726 1.00 1.10 H new ATOM 0 HE3 MET A 57 20.057 5.553 1.419 1.00 1.10 H new ATOM 907 N GLN A 58 17.371 3.501 4.582 1.00 0.37 N ATOM 908 CA GLN A 58 17.609 4.396 5.758 1.00 0.42 C ATOM 909 C GLN A 58 16.439 4.285 6.757 1.00 0.41 C ATOM 910 O GLN A 58 16.489 4.833 7.843 1.00 0.51 O ATOM 911 CB GLN A 58 17.684 5.812 5.177 1.00 0.51 C ATOM 912 CG GLN A 58 19.054 6.423 5.479 1.00 1.03 C ATOM 913 CD GLN A 58 19.004 7.935 5.244 1.00 1.16 C ATOM 914 OE1 GLN A 58 18.748 8.694 6.158 1.00 1.53 O ATOM 915 NE2 GLN A 58 19.239 8.408 4.049 1.00 1.56 N ATOM 0 H GLN A 58 16.848 3.925 3.816 1.00 0.37 H new ATOM 0 HA GLN A 58 18.517 4.130 6.299 1.00 0.42 H new ATOM 0 HB2 GLN A 58 17.518 5.783 4.100 1.00 0.51 H new ATOM 0 HB3 GLN A 58 16.896 6.433 5.604 1.00 0.51 H new ATOM 0 HG2 GLN A 58 19.337 6.214 6.511 1.00 1.03 H new ATOM 0 HG3 GLN A 58 19.814 5.971 4.842 1.00 1.03 H new ATOM 0 HE21 GLN A 58 19.454 7.771 3.282 1.00 1.56 H new ATOM 0 HE22 GLN A 58 19.208 9.414 3.883 1.00 1.56 H new ATOM 924 N ALA A 59 15.390 3.577 6.394 1.00 0.37 N ATOM 925 CA ALA A 59 14.214 3.419 7.306 1.00 0.40 C ATOM 926 C ALA A 59 14.385 2.186 8.207 1.00 0.42 C ATOM 927 O ALA A 59 13.716 2.056 9.215 1.00 0.54 O ATOM 928 CB ALA A 59 13.016 3.224 6.371 1.00 0.43 C ATOM 0 H ALA A 59 15.301 3.100 5.497 1.00 0.37 H new ATOM 0 HA ALA A 59 14.094 4.278 7.966 1.00 0.40 H new ATOM 0 HB1 ALA A 59 12.109 3.100 6.963 1.00 0.43 H new ATOM 0 HB2 ALA A 59 12.912 4.096 5.726 1.00 0.43 H new ATOM 0 HB3 ALA A 59 13.173 2.336 5.758 1.00 0.43 H new ATOM 934 N ARG A 60 15.269 1.282 7.846 1.00 0.43 N ATOM 935 CA ARG A 60 15.487 0.055 8.674 1.00 0.56 C ATOM 936 C ARG A 60 16.143 0.430 10.013 1.00 0.67 C ATOM 937 O ARG A 60 17.354 0.462 10.143 1.00 0.76 O ATOM 938 CB ARG A 60 16.405 -0.830 7.817 1.00 0.60 C ATOM 939 CG ARG A 60 16.948 -2.000 8.645 1.00 0.78 C ATOM 940 CD ARG A 60 17.301 -3.165 7.714 1.00 1.04 C ATOM 941 NE ARG A 60 18.709 -2.917 7.296 1.00 1.27 N ATOM 942 CZ ARG A 60 18.963 -2.384 6.130 1.00 1.70 C ATOM 943 NH1 ARG A 60 18.943 -3.125 5.054 1.00 2.18 N ATOM 944 NH2 ARG A 60 19.239 -1.109 6.040 1.00 2.00 N ATOM 0 H ARG A 60 15.850 1.344 7.010 1.00 0.43 H new ATOM 0 HA ARG A 60 14.560 -0.460 8.928 1.00 0.56 H new ATOM 0 HB2 ARG A 60 15.854 -1.210 6.957 1.00 0.60 H new ATOM 0 HB3 ARG A 60 17.233 -0.237 7.428 1.00 0.60 H new ATOM 0 HG2 ARG A 60 17.830 -1.686 9.203 1.00 0.78 H new ATOM 0 HG3 ARG A 60 16.205 -2.317 9.376 1.00 0.78 H new ATOM 0 HD2 ARG A 60 17.205 -4.122 8.227 1.00 1.04 H new ATOM 0 HD3 ARG A 60 16.634 -3.197 6.852 1.00 1.04 H new ATOM 0 HE ARG A 60 19.476 -3.164 7.921 1.00 1.27 H new ATOM 0 HH11 ARG A 60 18.729 -4.120 5.124 1.00 2.18 H new ATOM 0 HH12 ARG A 60 19.141 -2.709 4.144 1.00 2.18 H new ATOM 0 HH21 ARG A 60 19.256 -0.530 6.880 1.00 2.00 H new ATOM 0 HH22 ARG A 60 19.437 -0.693 5.130 1.00 2.00 H new ATOM 958 N GLU A 61 15.336 0.724 11.002 1.00 0.79 N ATOM 959 CA GLU A 61 15.865 1.111 12.348 1.00 0.97 C ATOM 960 C GLU A 61 14.703 1.196 13.349 1.00 1.17 C ATOM 961 O GLU A 61 14.748 0.615 14.416 1.00 1.36 O ATOM 962 CB GLU A 61 16.505 2.491 12.146 1.00 1.04 C ATOM 963 CG GLU A 61 17.542 2.750 13.244 1.00 1.34 C ATOM 964 CD GLU A 61 16.995 3.778 14.236 1.00 1.77 C ATOM 965 OE1 GLU A 61 16.299 3.375 15.153 1.00 2.20 O ATOM 966 OE2 GLU A 61 17.282 4.950 14.061 1.00 2.10 O ATOM 0 H GLU A 61 14.318 0.712 10.933 1.00 0.79 H new ATOM 0 HA GLU A 61 16.582 0.390 12.740 1.00 0.97 H new ATOM 0 HB2 GLU A 61 16.980 2.542 11.166 1.00 1.04 H new ATOM 0 HB3 GLU A 61 15.737 3.265 12.169 1.00 1.04 H new ATOM 0 HG2 GLU A 61 17.778 1.820 13.762 1.00 1.34 H new ATOM 0 HG3 GLU A 61 18.470 3.114 12.803 1.00 1.34 H new ATOM 973 N LEU A 62 13.660 1.909 12.997 1.00 1.20 N ATOM 974 CA LEU A 62 12.478 2.038 13.901 1.00 1.44 C ATOM 975 C LEU A 62 11.211 1.598 13.161 1.00 1.42 C ATOM 976 O LEU A 62 10.484 0.735 13.616 1.00 1.52 O ATOM 977 CB LEU A 62 12.405 3.523 14.260 1.00 1.65 C ATOM 978 CG LEU A 62 11.335 3.736 15.334 1.00 1.95 C ATOM 979 CD1 LEU A 62 11.807 4.796 16.331 1.00 2.23 C ATOM 980 CD2 LEU A 62 10.035 4.200 14.674 1.00 2.10 C ATOM 0 H LEU A 62 13.578 2.411 12.113 1.00 1.20 H new ATOM 0 HA LEU A 62 12.565 1.415 14.791 1.00 1.44 H new ATOM 0 HB2 LEU A 62 13.373 3.869 14.622 1.00 1.65 H new ATOM 0 HB3 LEU A 62 12.168 4.111 13.374 1.00 1.65 H new ATOM 0 HG LEU A 62 11.162 2.798 15.861 1.00 1.95 H new ATOM 0 HD11 LEU A 62 11.042 4.944 17.094 1.00 2.23 H new ATOM 0 HD12 LEU A 62 12.732 4.465 16.804 1.00 2.23 H new ATOM 0 HD13 LEU A 62 11.984 5.735 15.807 1.00 2.23 H new ATOM 0 HD21 LEU A 62 9.273 4.352 15.438 1.00 2.10 H new ATOM 0 HD22 LEU A 62 10.210 5.137 14.145 1.00 2.10 H new ATOM 0 HD23 LEU A 62 9.695 3.442 13.968 1.00 2.10 H new ATOM 992 N GLU A 63 10.949 2.187 12.020 1.00 1.34 N ATOM 993 CA GLU A 63 9.738 1.812 11.237 1.00 1.36 C ATOM 994 C GLU A 63 10.155 1.259 9.871 1.00 1.10 C ATOM 995 O GLU A 63 10.592 1.989 9.001 1.00 1.08 O ATOM 996 CB GLU A 63 8.941 3.112 11.083 1.00 1.59 C ATOM 997 CG GLU A 63 7.444 2.801 11.144 1.00 1.81 C ATOM 998 CD GLU A 63 7.013 2.076 9.863 1.00 1.72 C ATOM 999 OE1 GLU A 63 6.801 2.749 8.867 1.00 1.77 O ATOM 1000 OE2 GLU A 63 6.905 0.861 9.899 1.00 1.73 O ATOM 0 H GLU A 63 11.526 2.914 11.598 1.00 1.34 H new ATOM 0 HA GLU A 63 9.146 1.038 11.726 1.00 1.36 H new ATOM 0 HB2 GLU A 63 9.211 3.812 11.873 1.00 1.59 H new ATOM 0 HB3 GLU A 63 9.186 3.591 10.135 1.00 1.59 H new ATOM 0 HG2 GLU A 63 7.227 2.182 12.014 1.00 1.81 H new ATOM 0 HG3 GLU A 63 6.876 3.724 11.260 1.00 1.81 H new ATOM 1007 N LEU A 64 10.028 -0.029 9.685 1.00 1.10 N ATOM 1008 CA LEU A 64 10.418 -0.644 8.382 1.00 1.01 C ATOM 1009 C LEU A 64 9.170 -0.976 7.559 1.00 1.05 C ATOM 1010 O LEU A 64 8.154 -1.375 8.097 1.00 1.21 O ATOM 1011 CB LEU A 64 11.169 -1.924 8.762 1.00 1.16 C ATOM 1012 CG LEU A 64 12.019 -2.391 7.578 1.00 1.18 C ATOM 1013 CD1 LEU A 64 13.255 -3.128 8.100 1.00 1.35 C ATOM 1014 CD2 LEU A 64 11.191 -3.333 6.698 1.00 1.37 C ATOM 0 H LEU A 64 9.670 -0.683 10.381 1.00 1.10 H new ATOM 0 HA LEU A 64 11.029 0.023 7.774 1.00 1.01 H new ATOM 0 HB2 LEU A 64 11.804 -1.741 9.629 1.00 1.16 H new ATOM 0 HB3 LEU A 64 10.461 -2.703 9.044 1.00 1.16 H new ATOM 0 HG LEU A 64 12.333 -1.529 6.989 1.00 1.18 H new ATOM 0 HD11 LEU A 64 13.862 -3.462 7.258 1.00 1.35 H new ATOM 0 HD12 LEU A 64 13.842 -2.456 8.727 1.00 1.35 H new ATOM 0 HD13 LEU A 64 12.943 -3.992 8.687 1.00 1.35 H new ATOM 0 HD21 LEU A 64 11.795 -3.667 5.854 1.00 1.37 H new ATOM 0 HD22 LEU A 64 10.878 -4.197 7.284 1.00 1.37 H new ATOM 0 HD23 LEU A 64 10.311 -2.806 6.329 1.00 1.37 H new ATOM 1026 N GLU A 65 9.248 -0.820 6.256 1.00 1.02 N ATOM 1027 CA GLU A 65 8.077 -1.133 5.374 1.00 1.17 C ATOM 1028 C GLU A 65 6.870 -0.251 5.729 1.00 1.07 C ATOM 1029 O GLU A 65 7.011 0.799 6.328 1.00 1.03 O ATOM 1030 CB GLU A 65 7.765 -2.614 5.630 1.00 1.45 C ATOM 1031 CG GLU A 65 7.946 -3.415 4.337 1.00 1.68 C ATOM 1032 CD GLU A 65 7.109 -4.695 4.406 1.00 2.79 C ATOM 1033 OE1 GLU A 65 5.894 -4.587 4.387 1.00 3.44 O ATOM 1034 OE2 GLU A 65 7.697 -5.761 4.480 1.00 3.46 O ATOM 0 H GLU A 65 10.077 -0.487 5.764 1.00 1.02 H new ATOM 0 HA GLU A 65 8.298 -0.939 4.324 1.00 1.17 H new ATOM 0 HB2 GLU A 65 8.424 -3.005 6.406 1.00 1.45 H new ATOM 0 HB3 GLU A 65 6.744 -2.722 5.995 1.00 1.45 H new ATOM 0 HG2 GLU A 65 7.641 -2.815 3.480 1.00 1.68 H new ATOM 0 HG3 GLU A 65 8.998 -3.663 4.195 1.00 1.68 H new ATOM 1041 N HIS A 66 5.681 -0.677 5.357 1.00 1.16 N ATOM 1042 CA HIS A 66 4.448 0.118 5.659 1.00 1.11 C ATOM 1043 C HIS A 66 4.550 1.520 5.025 1.00 1.08 C ATOM 1044 O HIS A 66 4.499 2.502 5.750 1.00 1.16 O ATOM 1045 CB HIS A 66 4.374 0.181 7.195 1.00 1.21 C ATOM 1046 CG HIS A 66 3.336 -0.790 7.690 1.00 1.64 C ATOM 1047 ND1 HIS A 66 3.636 -1.800 8.592 1.00 2.09 N ATOM 1048 CD2 HIS A 66 1.997 -0.919 7.417 1.00 2.48 C ATOM 1049 CE1 HIS A 66 2.503 -2.485 8.826 1.00 2.71 C ATOM 1050 NE2 HIS A 66 1.472 -1.989 8.136 1.00 2.89 N ATOM 1051 OXT HIS A 66 4.677 1.582 3.814 1.00 1.36 O ATOM 0 H HIS A 66 5.514 -1.548 4.854 1.00 1.16 H new ATOM 0 HA HIS A 66 3.545 -0.332 5.246 1.00 1.11 H new ATOM 0 HB2 HIS A 66 5.346 -0.059 7.626 1.00 1.21 H new ATOM 0 HB3 HIS A 66 4.123 1.192 7.516 1.00 1.21 H new ATOM 0 HD2 HIS A 66 1.436 -0.286 6.746 1.00 2.48 H new ATOM 0 HE1 HIS A 66 2.435 -3.333 9.491 1.00 2.71 H new ATOM 0 HE2 HIS A 66 0.508 -2.323 8.136 1.00 2.89 H new TER 1059 HIS A 66