USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 440 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 51 SER OG : rot 180:sc= 0.00526 USER MOD Set 1.2: A 54 GLN : amide:sc= -0.471 K(o=-0.47,f=-10!) USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= 0.00493 USER MOD Set 2.2: A 48 SER OG : rot 180:sc= -0.0658 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.14 K(o=-1.1,f=-3.4!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -2.84 K(o=-2.8,f=-1.6) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.0256 K(o=-0.026,f=-0.76) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 95:sc= 0.047 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= -0.0229 (180deg=-0.534) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.167 K(o=-0.17,f=-1.5!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.794 K(o=-0.79,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -21.366 -2.729 -10.122 1.00 4.65 N ATOM 2 CA PHE A 1 -20.120 -2.185 -9.508 1.00 4.11 C ATOM 3 C PHE A 1 -20.311 -0.706 -9.160 1.00 3.83 C ATOM 4 O PHE A 1 -20.541 0.117 -10.027 1.00 3.99 O ATOM 5 CB PHE A 1 -19.046 -2.348 -10.585 1.00 4.01 C ATOM 6 CG PHE A 1 -17.679 -2.173 -9.967 1.00 3.74 C ATOM 7 CD1 PHE A 1 -17.166 -0.889 -9.750 1.00 3.61 C ATOM 8 CD2 PHE A 1 -16.924 -3.297 -9.613 1.00 4.02 C ATOM 9 CE1 PHE A 1 -15.899 -0.729 -9.177 1.00 3.71 C ATOM 10 CE2 PHE A 1 -15.657 -3.138 -9.040 1.00 4.07 C ATOM 11 CZ PHE A 1 -15.144 -1.854 -8.822 1.00 3.89 C ATOM 0 H1 PHE A 1 -21.228 -3.733 -10.355 1.00 4.65 H new ATOM 0 H2 PHE A 1 -22.154 -2.635 -9.450 1.00 4.65 H new ATOM 0 H3 PHE A 1 -21.586 -2.199 -10.989 1.00 4.65 H new ATOM 0 HA PHE A 1 -19.852 -2.699 -8.585 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -19.125 -3.333 -11.045 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -19.195 -1.613 -11.376 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -17.748 -0.022 -10.025 1.00 3.61 H new ATOM 0 HD2 PHE A 1 -17.319 -4.288 -9.782 1.00 4.02 H new ATOM 0 HE1 PHE A 1 -15.504 0.262 -9.009 1.00 3.71 H new ATOM 0 HE2 PHE A 1 -15.075 -4.006 -8.766 1.00 4.07 H new ATOM 0 HZ PHE A 1 -14.166 -1.731 -8.380 1.00 3.89 H new ATOM 23 N VAL A 2 -20.222 -0.364 -7.899 1.00 3.54 N ATOM 24 CA VAL A 2 -20.400 1.044 -7.484 1.00 3.29 C ATOM 25 C VAL A 2 -19.244 1.476 -6.578 1.00 2.82 C ATOM 26 O VAL A 2 -18.557 0.657 -5.998 1.00 2.82 O ATOM 27 CB VAL A 2 -21.733 1.072 -6.727 1.00 3.58 C ATOM 28 CG1 VAL A 2 -22.866 0.613 -7.652 1.00 4.16 C ATOM 29 CG2 VAL A 2 -21.666 0.137 -5.511 1.00 3.64 C ATOM 0 H VAL A 2 -20.031 -1.015 -7.137 1.00 3.54 H new ATOM 0 HA VAL A 2 -20.406 1.730 -8.331 1.00 3.29 H new ATOM 0 HB VAL A 2 -21.924 2.091 -6.391 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -23.811 0.635 -7.109 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -22.926 1.280 -8.512 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -22.668 -0.403 -7.994 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -22.617 0.163 -4.979 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -21.465 -0.881 -5.845 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -20.868 0.464 -4.844 1.00 3.64 H new ATOM 39 N ASN A 3 -19.032 2.758 -6.455 1.00 2.55 N ATOM 40 CA ASN A 3 -17.929 3.265 -5.591 1.00 2.20 C ATOM 41 C ASN A 3 -18.260 4.690 -5.156 1.00 1.96 C ATOM 42 O ASN A 3 -17.974 5.647 -5.851 1.00 2.06 O ATOM 43 CB ASN A 3 -16.684 3.237 -6.479 1.00 2.31 C ATOM 44 CG ASN A 3 -15.431 3.334 -5.606 1.00 2.76 C ATOM 45 OD1 ASN A 3 -15.463 3.909 -4.537 1.00 3.19 O ATOM 46 ND2 ASN A 3 -14.321 2.784 -6.019 1.00 3.31 N ATOM 0 H ASN A 3 -19.580 3.481 -6.920 1.00 2.55 H new ATOM 0 HA ASN A 3 -17.781 2.672 -4.688 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -16.662 2.317 -7.064 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -16.711 4.065 -7.188 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -13.481 2.837 -5.444 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -14.294 2.301 -6.917 1.00 3.31 H new ATOM 53 N GLN A 4 -18.888 4.827 -4.020 1.00 1.80 N ATOM 54 CA GLN A 4 -19.282 6.180 -3.529 1.00 1.63 C ATOM 55 C GLN A 4 -18.090 6.889 -2.887 1.00 1.33 C ATOM 56 O GLN A 4 -17.130 6.269 -2.471 1.00 1.28 O ATOM 57 CB GLN A 4 -20.366 5.933 -2.480 1.00 1.77 C ATOM 58 CG GLN A 4 -21.519 5.125 -3.092 1.00 2.12 C ATOM 59 CD GLN A 4 -22.592 4.889 -2.027 1.00 2.39 C ATOM 60 OE1 GLN A 4 -22.733 3.793 -1.522 1.00 2.69 O ATOM 61 NE2 GLN A 4 -23.355 5.881 -1.657 1.00 2.99 N ATOM 0 H GLN A 4 -19.147 4.055 -3.406 1.00 1.80 H new ATOM 0 HA GLN A 4 -19.633 6.813 -4.344 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -19.945 5.395 -1.631 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -20.739 6.884 -2.101 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -21.944 5.661 -3.940 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -21.150 4.172 -3.470 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -23.237 6.801 -2.081 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -24.070 5.736 -0.944 1.00 2.99 H new ATOM 70 N HIS A 5 -18.161 8.187 -2.799 1.00 1.23 N ATOM 71 CA HIS A 5 -17.054 8.973 -2.178 1.00 1.02 C ATOM 72 C HIS A 5 -17.163 8.922 -0.650 1.00 0.99 C ATOM 73 O HIS A 5 -18.250 8.880 -0.105 1.00 1.10 O ATOM 74 CB HIS A 5 -17.255 10.404 -2.684 1.00 1.09 C ATOM 75 CG HIS A 5 -16.954 10.463 -4.157 1.00 1.18 C ATOM 76 ND1 HIS A 5 -17.428 11.480 -4.970 1.00 1.08 N ATOM 77 CD2 HIS A 5 -16.231 9.635 -4.977 1.00 1.56 C ATOM 78 CE1 HIS A 5 -16.988 11.240 -6.219 1.00 1.19 C ATOM 79 NE2 HIS A 5 -16.253 10.126 -6.279 1.00 1.50 N ATOM 0 H HIS A 5 -18.946 8.745 -3.134 1.00 1.23 H new ATOM 0 HA HIS A 5 -16.070 8.582 -2.439 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -18.280 10.726 -2.498 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -16.603 11.088 -2.141 1.00 1.09 H new ATOM 0 HD2 HIS A 5 -15.721 8.737 -4.660 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -17.203 11.871 -7.069 1.00 1.19 H new ATOM 0 HE2 HIS A 5 -15.805 9.722 -7.102 1.00 1.50 H new ATOM 87 N LEU A 6 -16.050 8.933 0.043 1.00 0.97 N ATOM 88 CA LEU A 6 -16.098 8.895 1.531 1.00 1.05 C ATOM 89 C LEU A 6 -16.282 10.307 2.089 1.00 1.12 C ATOM 90 O LEU A 6 -15.329 11.011 2.364 1.00 1.57 O ATOM 91 CB LEU A 6 -14.756 8.308 1.973 1.00 1.22 C ATOM 92 CG LEU A 6 -14.700 6.826 1.599 1.00 1.33 C ATOM 93 CD1 LEU A 6 -13.308 6.273 1.909 1.00 1.83 C ATOM 94 CD2 LEU A 6 -15.748 6.054 2.410 1.00 1.84 C ATOM 0 H LEU A 6 -15.114 8.967 -0.360 1.00 0.97 H new ATOM 0 HA LEU A 6 -16.933 8.297 1.896 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -13.937 8.846 1.496 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -14.631 8.427 3.049 1.00 1.22 H new ATOM 0 HG LEU A 6 -14.907 6.713 0.535 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -13.268 5.217 1.642 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -12.562 6.821 1.333 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -13.100 6.387 2.973 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -15.708 4.998 2.144 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -15.541 6.168 3.474 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -16.741 6.447 2.189 1.00 1.84 H new ATOM 106 N CYS A 7 -17.510 10.716 2.253 1.00 1.04 N ATOM 107 CA CYS A 7 -17.799 12.076 2.790 1.00 1.19 C ATOM 108 C CYS A 7 -19.116 12.050 3.563 1.00 1.16 C ATOM 109 O CYS A 7 -19.848 11.079 3.520 1.00 1.02 O ATOM 110 CB CYS A 7 -17.923 12.976 1.560 1.00 1.38 C ATOM 111 SG CYS A 7 -17.446 14.664 2.005 1.00 1.25 S ATOM 0 H CYS A 7 -18.336 10.158 2.035 1.00 1.04 H new ATOM 0 HA CYS A 7 -17.024 12.428 3.471 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -17.285 12.605 0.758 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -18.947 12.962 1.186 1.00 1.38 H new ATOM 116 N GLY A 8 -19.447 13.125 4.232 1.00 1.38 N ATOM 117 CA GLY A 8 -20.748 13.191 4.969 1.00 1.50 C ATOM 118 C GLY A 8 -20.843 12.006 5.944 1.00 1.35 C ATOM 119 O GLY A 8 -19.965 11.802 6.762 1.00 1.29 O ATOM 0 H GLY A 8 -18.871 13.964 4.300 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.822 14.132 5.514 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -21.579 13.164 4.265 1.00 1.50 H new ATOM 123 N SER A 9 -21.893 11.230 5.865 1.00 1.36 N ATOM 124 CA SER A 9 -22.038 10.060 6.792 1.00 1.26 C ATOM 125 C SER A 9 -21.104 8.913 6.382 1.00 1.03 C ATOM 126 O SER A 9 -20.664 8.136 7.208 1.00 0.94 O ATOM 127 CB SER A 9 -23.497 9.627 6.662 1.00 1.43 C ATOM 128 OG SER A 9 -24.344 10.704 7.041 1.00 2.26 O ATOM 0 H SER A 9 -22.657 11.353 5.201 1.00 1.36 H new ATOM 0 HA SER A 9 -21.774 10.324 7.816 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.709 9.327 5.636 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.688 8.760 7.294 1.00 1.43 H new ATOM 0 HG SER A 9 -25.281 10.429 6.957 1.00 2.26 H new ATOM 134 N HIS A 10 -20.819 8.792 5.112 1.00 0.97 N ATOM 135 CA HIS A 10 -19.933 7.681 4.630 1.00 0.82 C ATOM 136 C HIS A 10 -18.505 7.819 5.171 1.00 0.71 C ATOM 137 O HIS A 10 -17.875 6.840 5.524 1.00 0.62 O ATOM 138 CB HIS A 10 -19.939 7.797 3.105 1.00 0.92 C ATOM 139 CG HIS A 10 -21.281 7.372 2.576 1.00 1.35 C ATOM 140 ND1 HIS A 10 -22.384 8.213 2.588 1.00 2.09 N ATOM 141 CD2 HIS A 10 -21.716 6.194 2.020 1.00 2.08 C ATOM 142 CE1 HIS A 10 -23.417 7.535 2.056 1.00 2.63 C ATOM 143 NE2 HIS A 10 -23.064 6.299 1.693 1.00 2.61 N ATOM 0 H HIS A 10 -21.162 9.416 4.381 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.293 6.712 4.975 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -19.727 8.824 2.807 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -19.154 7.173 2.679 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -21.104 5.318 1.861 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -24.411 7.941 1.937 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -23.656 5.585 1.267 1.00 2.61 H new ATOM 151 N LEU A 11 -17.985 9.018 5.223 1.00 0.85 N ATOM 152 CA LEU A 11 -16.585 9.210 5.724 1.00 0.96 C ATOM 153 C LEU A 11 -16.448 8.711 7.166 1.00 0.88 C ATOM 154 O LEU A 11 -15.524 7.989 7.492 1.00 0.84 O ATOM 155 CB LEU A 11 -16.336 10.720 5.653 1.00 1.26 C ATOM 156 CG LEU A 11 -14.921 11.051 6.144 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.886 10.550 5.133 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.780 12.568 6.302 1.00 2.00 C ATOM 0 H LEU A 11 -18.466 9.873 4.942 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.864 8.648 5.131 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -16.463 11.068 4.628 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -17.072 11.246 6.262 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.752 10.562 7.103 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.884 10.789 5.489 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.982 9.470 5.018 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -14.054 11.033 4.171 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.775 12.806 6.651 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.954 13.052 5.341 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -15.510 12.928 7.027 1.00 2.00 H new ATOM 170 N VAL A 12 -17.351 9.099 8.031 1.00 0.95 N ATOM 171 CA VAL A 12 -17.261 8.654 9.456 1.00 0.99 C ATOM 172 C VAL A 12 -17.377 7.125 9.531 1.00 0.79 C ATOM 173 O VAL A 12 -16.567 6.460 10.148 1.00 0.75 O ATOM 174 CB VAL A 12 -18.451 9.342 10.153 1.00 1.19 C ATOM 175 CG1 VAL A 12 -18.626 8.803 11.580 1.00 1.33 C ATOM 176 CG2 VAL A 12 -18.212 10.861 10.202 1.00 1.43 C ATOM 0 H VAL A 12 -18.144 9.702 7.814 1.00 0.95 H new ATOM 0 HA VAL A 12 -16.314 8.917 9.927 1.00 0.99 H new ATOM 0 HB VAL A 12 -19.357 9.130 9.586 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -19.471 9.301 12.056 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -18.811 7.729 11.543 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -17.720 8.996 12.155 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -19.054 11.346 10.695 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -17.298 11.068 10.758 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -18.114 11.247 9.187 1.00 1.43 H new ATOM 186 N GLU A 13 -18.382 6.578 8.907 1.00 0.74 N ATOM 187 CA GLU A 13 -18.575 5.096 8.929 1.00 0.69 C ATOM 188 C GLU A 13 -17.371 4.372 8.318 1.00 0.52 C ATOM 189 O GLU A 13 -16.885 3.392 8.852 1.00 0.55 O ATOM 190 CB GLU A 13 -19.830 4.841 8.092 1.00 0.81 C ATOM 191 CG GLU A 13 -21.057 5.357 8.846 1.00 1.18 C ATOM 192 CD GLU A 13 -22.280 5.300 7.929 1.00 1.56 C ATOM 193 OE1 GLU A 13 -22.509 6.266 7.220 1.00 2.23 O ATOM 194 OE2 GLU A 13 -22.967 4.292 7.952 1.00 2.03 O ATOM 0 H GLU A 13 -19.084 7.095 8.378 1.00 0.74 H new ATOM 0 HA GLU A 13 -18.675 4.722 9.948 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -19.745 5.342 7.127 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -19.935 3.775 7.890 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -21.229 4.754 9.738 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -20.888 6.380 9.181 1.00 1.18 H new ATOM 201 N ALA A 14 -16.910 4.836 7.187 1.00 0.47 N ATOM 202 CA ALA A 14 -15.758 4.173 6.502 1.00 0.50 C ATOM 203 C ALA A 14 -14.497 4.184 7.371 1.00 0.53 C ATOM 204 O ALA A 14 -13.825 3.179 7.506 1.00 0.60 O ATOM 205 CB ALA A 14 -15.525 4.985 5.227 1.00 0.64 C ATOM 0 H ALA A 14 -17.284 5.652 6.703 1.00 0.47 H new ATOM 0 HA ALA A 14 -15.977 3.125 6.297 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -14.692 4.557 4.670 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -16.424 4.961 4.611 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -15.293 6.017 5.490 1.00 0.64 H new ATOM 211 N LEU A 15 -14.158 5.313 7.942 1.00 0.60 N ATOM 212 CA LEU A 15 -12.919 5.383 8.779 1.00 0.75 C ATOM 213 C LEU A 15 -13.005 4.406 9.956 1.00 0.69 C ATOM 214 O LEU A 15 -12.048 3.719 10.264 1.00 0.76 O ATOM 215 CB LEU A 15 -12.847 6.830 9.277 1.00 0.93 C ATOM 216 CG LEU A 15 -12.590 7.773 8.096 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.791 9.220 8.549 1.00 1.31 C ATOM 218 CD2 LEU A 15 -11.151 7.606 7.593 1.00 1.28 C ATOM 0 H LEU A 15 -14.682 6.185 7.866 1.00 0.60 H new ATOM 0 HA LEU A 15 -12.030 5.107 8.212 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -13.779 7.100 9.774 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -12.051 6.931 10.015 1.00 0.93 H new ATOM 0 HG LEU A 15 -13.286 7.531 7.292 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -12.609 9.892 7.711 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.813 9.351 8.904 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -12.095 9.449 9.356 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.978 8.280 6.754 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -10.455 7.842 8.398 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -10.996 6.577 7.269 1.00 1.28 H new ATOM 230 N TYR A 16 -14.139 4.329 10.610 1.00 0.65 N ATOM 231 CA TYR A 16 -14.272 3.380 11.759 1.00 0.75 C ATOM 232 C TYR A 16 -14.090 1.937 11.282 1.00 0.75 C ATOM 233 O TYR A 16 -13.430 1.142 11.924 1.00 0.87 O ATOM 234 CB TYR A 16 -15.687 3.583 12.304 1.00 0.86 C ATOM 235 CG TYR A 16 -15.714 4.773 13.235 1.00 1.08 C ATOM 236 CD1 TYR A 16 -14.817 4.840 14.309 1.00 1.70 C ATOM 237 CD2 TYR A 16 -16.643 5.801 13.035 1.00 1.83 C ATOM 238 CE1 TYR A 16 -14.848 5.935 15.180 1.00 2.32 C ATOM 239 CE2 TYR A 16 -16.673 6.897 13.907 1.00 2.37 C ATOM 240 CZ TYR A 16 -15.775 6.963 14.979 1.00 2.43 C ATOM 241 OH TYR A 16 -15.806 8.041 15.839 1.00 3.19 O ATOM 0 H TYR A 16 -14.972 4.878 10.400 1.00 0.65 H new ATOM 0 HA TYR A 16 -13.516 3.565 12.522 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -16.384 3.738 11.481 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -16.014 2.688 12.834 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -14.101 4.046 14.465 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -17.336 5.749 12.209 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -14.156 5.986 16.008 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -17.389 7.691 13.752 1.00 2.37 H new ATOM 0 HH TYR A 16 -16.507 8.665 15.557 1.00 3.19 H new ATOM 251 N LEU A 17 -14.678 1.595 10.163 1.00 0.72 N ATOM 252 CA LEU A 17 -14.552 0.202 9.643 1.00 0.88 C ATOM 253 C LEU A 17 -13.112 -0.083 9.201 1.00 0.93 C ATOM 254 O LEU A 17 -12.586 -1.156 9.427 1.00 1.11 O ATOM 255 CB LEU A 17 -15.487 0.137 8.438 1.00 0.92 C ATOM 256 CG LEU A 17 -16.938 0.329 8.886 1.00 1.02 C ATOM 257 CD1 LEU A 17 -17.838 0.466 7.652 1.00 1.29 C ATOM 258 CD2 LEU A 17 -17.385 -0.881 9.712 1.00 1.38 C ATOM 0 H LEU A 17 -15.240 2.222 9.588 1.00 0.72 H new ATOM 0 HA LEU A 17 -14.805 -0.535 10.405 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -15.216 0.908 7.716 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -15.378 -0.824 7.935 1.00 0.92 H new ATOM 0 HG LEU A 17 -17.013 1.230 9.495 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -18.872 0.603 7.969 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -17.521 1.328 7.065 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -17.761 -0.435 7.044 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -18.418 -0.743 10.030 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -17.310 -1.783 9.105 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -16.745 -0.979 10.589 1.00 1.38 H new ATOM 270 N VAL A 18 -12.480 0.870 8.563 1.00 0.85 N ATOM 271 CA VAL A 18 -11.078 0.665 8.087 1.00 1.03 C ATOM 272 C VAL A 18 -10.073 0.832 9.232 1.00 1.05 C ATOM 273 O VAL A 18 -9.367 -0.093 9.589 1.00 1.22 O ATOM 274 CB VAL A 18 -10.870 1.728 7.009 1.00 1.07 C ATOM 275 CG1 VAL A 18 -9.436 1.667 6.472 1.00 1.30 C ATOM 276 CG2 VAL A 18 -11.847 1.479 5.858 1.00 1.09 C ATOM 0 H VAL A 18 -12.877 1.785 8.351 1.00 0.85 H new ATOM 0 HA VAL A 18 -10.922 -0.343 7.702 1.00 1.03 H new ATOM 0 HB VAL A 18 -11.046 2.712 7.444 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -9.302 2.430 5.705 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -8.734 1.845 7.287 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -9.250 0.683 6.042 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -11.701 2.236 5.087 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -11.667 0.491 5.435 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -12.870 1.533 6.231 1.00 1.09 H new ATOM 286 N CYS A 19 -9.994 2.010 9.792 1.00 0.93 N ATOM 287 CA CYS A 19 -9.020 2.255 10.900 1.00 0.99 C ATOM 288 C CYS A 19 -9.568 1.726 12.227 1.00 1.04 C ATOM 289 O CYS A 19 -9.084 0.746 12.760 1.00 1.27 O ATOM 290 CB CYS A 19 -8.849 3.770 10.953 1.00 0.93 C ATOM 291 SG CYS A 19 -7.843 4.316 9.547 1.00 1.05 S ATOM 0 H CYS A 19 -10.562 2.816 9.531 1.00 0.93 H new ATOM 0 HA CYS A 19 -8.072 1.744 10.730 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -9.824 4.258 10.927 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -8.372 4.060 11.889 1.00 0.93 H new ATOM 296 N GLY A 20 -10.578 2.364 12.757 1.00 1.09 N ATOM 297 CA GLY A 20 -11.170 1.904 14.044 1.00 1.26 C ATOM 298 C GLY A 20 -10.144 2.026 15.178 1.00 1.30 C ATOM 299 O GLY A 20 -10.288 1.405 16.214 1.00 1.50 O ATOM 0 H GLY A 20 -11.020 3.188 12.350 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -12.053 2.498 14.278 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -11.498 0.869 13.951 1.00 1.26 H new ATOM 303 N GLU A 21 -9.116 2.824 14.999 1.00 1.60 N ATOM 304 CA GLU A 21 -8.098 2.984 16.071 1.00 1.74 C ATOM 305 C GLU A 21 -8.099 4.434 16.572 1.00 1.67 C ATOM 306 O GLU A 21 -8.298 5.363 15.813 1.00 1.99 O ATOM 307 CB GLU A 21 -6.754 2.627 15.428 1.00 2.08 C ATOM 308 CG GLU A 21 -5.698 2.444 16.527 1.00 2.54 C ATOM 309 CD GLU A 21 -4.320 2.155 15.912 1.00 3.22 C ATOM 310 OE1 GLU A 21 -4.237 2.014 14.701 1.00 3.49 O ATOM 311 OE2 GLU A 21 -3.367 2.078 16.670 1.00 3.90 O ATOM 0 H GLU A 21 -8.944 3.369 14.154 1.00 1.60 H new ATOM 0 HA GLU A 21 -8.301 2.345 16.931 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -6.849 1.712 14.843 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -6.447 3.414 14.740 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -5.646 3.342 17.142 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -5.988 1.624 17.184 1.00 2.54 H new ATOM 318 N ARG A 22 -7.897 4.625 17.848 1.00 1.74 N ATOM 319 CA ARG A 22 -7.903 6.005 18.430 1.00 1.98 C ATOM 320 C ARG A 22 -6.753 6.864 17.882 1.00 2.07 C ATOM 321 O ARG A 22 -6.796 8.078 17.943 1.00 2.34 O ATOM 322 CB ARG A 22 -7.744 5.796 19.938 1.00 2.24 C ATOM 323 CG ARG A 22 -9.026 5.175 20.498 1.00 2.68 C ATOM 324 CD ARG A 22 -8.876 4.962 22.006 1.00 3.12 C ATOM 325 NE ARG A 22 -10.170 4.368 22.439 1.00 3.76 N ATOM 326 CZ ARG A 22 -10.883 4.963 23.355 1.00 4.38 C ATOM 327 NH1 ARG A 22 -11.418 6.128 23.110 1.00 4.68 N ATOM 328 NH2 ARG A 22 -11.061 4.395 24.517 1.00 5.04 N ATOM 0 H ARG A 22 -7.726 3.878 18.521 1.00 1.74 H new ATOM 0 HA ARG A 22 -8.818 6.538 18.174 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -6.893 5.146 20.139 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -7.542 6.747 20.430 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -9.876 5.826 20.295 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -9.228 4.224 20.004 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -8.042 4.298 22.230 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -8.681 5.903 22.521 1.00 3.12 H new ATOM 0 HE ARG A 22 -10.499 3.498 22.021 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -11.278 6.573 22.203 1.00 4.68 H new ATOM 0 HH12 ARG A 22 -11.976 6.594 23.826 1.00 4.68 H new ATOM 0 HH21 ARG A 22 -10.642 3.485 24.709 1.00 5.04 H new ATOM 0 HH22 ARG A 22 -11.619 4.861 25.232 1.00 5.04 H new ATOM 342 N GLY A 23 -5.721 6.245 17.372 1.00 2.11 N ATOM 343 CA GLY A 23 -4.549 7.010 16.841 1.00 2.42 C ATOM 344 C GLY A 23 -4.978 8.068 15.811 1.00 2.30 C ATOM 345 O GLY A 23 -4.246 9.006 15.552 1.00 2.34 O ATOM 0 H GLY A 23 -5.637 5.231 17.299 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -4.028 7.496 17.666 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -3.843 6.319 16.380 1.00 2.42 H new ATOM 349 N PHE A 24 -6.131 7.921 15.203 1.00 2.29 N ATOM 350 CA PHE A 24 -6.560 8.922 14.170 1.00 2.27 C ATOM 351 C PHE A 24 -6.987 10.262 14.796 1.00 2.05 C ATOM 352 O PHE A 24 -8.160 10.566 14.895 1.00 2.01 O ATOM 353 CB PHE A 24 -7.732 8.274 13.404 1.00 2.47 C ATOM 354 CG PHE A 24 -8.904 7.851 14.301 1.00 2.21 C ATOM 355 CD1 PHE A 24 -8.936 8.106 15.690 1.00 2.15 C ATOM 356 CD2 PHE A 24 -9.986 7.187 13.704 1.00 2.54 C ATOM 357 CE1 PHE A 24 -10.036 7.700 16.453 1.00 2.24 C ATOM 358 CE2 PHE A 24 -11.083 6.784 14.474 1.00 2.65 C ATOM 359 CZ PHE A 24 -11.108 7.041 15.847 1.00 2.41 C ATOM 0 H PHE A 24 -6.789 7.160 15.373 1.00 2.29 H new ATOM 0 HA PHE A 24 -5.728 9.162 13.508 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -8.096 8.977 12.655 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -7.363 7.399 12.868 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -8.110 8.615 16.164 1.00 2.15 H new ATOM 0 HD2 PHE A 24 -9.972 6.985 12.643 1.00 2.54 H new ATOM 0 HE1 PHE A 24 -10.056 7.897 17.515 1.00 2.24 H new ATOM 0 HE2 PHE A 24 -11.912 6.273 14.006 1.00 2.65 H new ATOM 0 HZ PHE A 24 -11.956 6.730 16.439 1.00 2.41 H new ATOM 369 N PHE A 25 -6.036 11.077 15.192 1.00 2.09 N ATOM 370 CA PHE A 25 -6.384 12.402 15.787 1.00 2.06 C ATOM 371 C PHE A 25 -6.951 13.315 14.695 1.00 1.84 C ATOM 372 O PHE A 25 -7.896 14.051 14.906 1.00 1.94 O ATOM 373 CB PHE A 25 -5.062 12.978 16.304 1.00 2.36 C ATOM 374 CG PHE A 25 -4.577 12.189 17.496 1.00 2.71 C ATOM 375 CD1 PHE A 25 -5.397 12.025 18.619 1.00 3.27 C ATOM 376 CD2 PHE A 25 -3.294 11.628 17.478 1.00 3.31 C ATOM 377 CE1 PHE A 25 -4.933 11.297 19.723 1.00 4.14 C ATOM 378 CE2 PHE A 25 -2.832 10.901 18.580 1.00 4.18 C ATOM 379 CZ PHE A 25 -3.650 10.735 19.703 1.00 4.50 C ATOM 0 H PHE A 25 -5.037 10.880 15.128 1.00 2.09 H new ATOM 0 HA PHE A 25 -7.127 12.315 16.579 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -4.312 12.952 15.513 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -5.197 14.023 16.582 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -6.386 12.459 18.634 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -2.661 11.757 16.613 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -5.565 11.169 20.590 1.00 4.14 H new ATOM 0 HE2 PHE A 25 -1.843 10.467 18.564 1.00 4.18 H new ATOM 0 HZ PHE A 25 -3.292 10.174 20.554 1.00 4.50 H new ATOM 389 N TYR A 26 -6.369 13.257 13.524 1.00 1.73 N ATOM 390 CA TYR A 26 -6.838 14.099 12.377 1.00 1.67 C ATOM 391 C TYR A 26 -6.849 15.588 12.746 1.00 1.87 C ATOM 392 O TYR A 26 -7.522 16.381 12.115 1.00 2.01 O ATOM 393 CB TYR A 26 -8.254 13.604 12.050 1.00 1.64 C ATOM 394 CG TYR A 26 -8.373 13.365 10.562 1.00 1.64 C ATOM 395 CD1 TYR A 26 -8.305 14.445 9.673 1.00 1.89 C ATOM 396 CD2 TYR A 26 -8.541 12.065 10.072 1.00 2.15 C ATOM 397 CE1 TYR A 26 -8.407 14.224 8.295 1.00 2.02 C ATOM 398 CE2 TYR A 26 -8.641 11.844 8.693 1.00 2.38 C ATOM 399 CZ TYR A 26 -8.574 12.923 7.805 1.00 2.05 C ATOM 400 OH TYR A 26 -8.672 12.705 6.445 1.00 2.39 O ATOM 0 H TYR A 26 -5.576 12.653 13.309 1.00 1.73 H new ATOM 0 HA TYR A 26 -6.172 14.006 11.520 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -8.464 12.684 12.595 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -8.991 14.340 12.371 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -8.174 15.448 10.051 1.00 1.89 H new ATOM 0 HD2 TYR A 26 -8.594 11.232 10.758 1.00 2.15 H new ATOM 0 HE1 TYR A 26 -8.357 15.057 7.609 1.00 2.02 H new ATOM 0 HE2 TYR A 26 -8.770 10.841 8.315 1.00 2.38 H new ATOM 0 HH TYR A 26 -7.790 12.470 6.087 1.00 2.39 H new ATOM 410 N THR A 27 -6.101 15.976 13.751 1.00 2.11 N ATOM 411 CA THR A 27 -6.062 17.412 14.143 1.00 2.44 C ATOM 412 C THR A 27 -5.085 18.172 13.224 1.00 2.63 C ATOM 413 O THR A 27 -4.024 17.666 12.917 1.00 2.92 O ATOM 414 CB THR A 27 -5.569 17.419 15.592 1.00 2.86 C ATOM 415 OG1 THR A 27 -6.462 16.661 16.396 1.00 3.33 O ATOM 416 CG2 THR A 27 -5.516 18.858 16.110 1.00 3.59 C ATOM 0 H THR A 27 -5.517 15.357 14.314 1.00 2.11 H new ATOM 0 HA THR A 27 -7.033 17.899 14.052 1.00 2.44 H new ATOM 0 HB THR A 27 -4.572 16.981 15.638 1.00 2.86 H new ATOM 0 HG1 THR A 27 -6.148 16.662 17.324 1.00 3.33 H new ATOM 0 HG21 THR A 27 -5.165 18.861 17.142 1.00 3.59 H new ATOM 0 HG22 THR A 27 -4.833 19.442 15.493 1.00 3.59 H new ATOM 0 HG23 THR A 27 -6.512 19.298 16.065 1.00 3.59 H new ATOM 424 N PRO A 28 -5.467 19.360 12.802 1.00 2.83 N ATOM 425 CA PRO A 28 -4.588 20.158 11.903 1.00 3.27 C ATOM 426 C PRO A 28 -3.340 20.647 12.646 1.00 3.39 C ATOM 427 O PRO A 28 -3.216 20.486 13.846 1.00 3.34 O ATOM 428 CB PRO A 28 -5.467 21.337 11.493 1.00 3.69 C ATOM 429 CG PRO A 28 -6.471 21.464 12.591 1.00 3.60 C ATOM 430 CD PRO A 28 -6.720 20.073 13.106 1.00 3.06 C ATOM 0 HA PRO A 28 -4.223 19.582 11.053 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -4.880 22.249 11.386 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -5.951 21.155 10.533 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -6.097 22.110 13.385 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -7.394 21.912 12.223 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -6.931 20.074 14.175 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -7.574 19.610 12.612 1.00 3.06 H new ATOM 438 N LYS A 29 -2.418 21.243 11.933 1.00 3.87 N ATOM 439 CA LYS A 29 -1.172 21.752 12.576 1.00 4.17 C ATOM 440 C LYS A 29 -1.486 22.966 13.465 1.00 3.92 C ATOM 441 O LYS A 29 -0.758 23.269 14.391 1.00 4.24 O ATOM 442 CB LYS A 29 -0.244 22.141 11.420 1.00 4.89 C ATOM 443 CG LYS A 29 0.237 20.873 10.703 1.00 5.31 C ATOM 444 CD LYS A 29 1.165 21.256 9.547 1.00 6.11 C ATOM 445 CE LYS A 29 1.647 19.988 8.828 1.00 6.67 C ATOM 446 NZ LYS A 29 0.451 19.450 8.112 1.00 7.38 N ATOM 0 H LYS A 29 -2.477 21.399 10.927 1.00 3.87 H new ATOM 0 HA LYS A 29 -0.710 21.005 13.222 1.00 4.17 H new ATOM 0 HB2 LYS A 29 -0.770 22.790 10.720 1.00 4.89 H new ATOM 0 HB3 LYS A 29 0.609 22.704 11.798 1.00 4.89 H new ATOM 0 HG2 LYS A 29 0.762 20.224 11.404 1.00 5.31 H new ATOM 0 HG3 LYS A 29 -0.617 20.310 10.326 1.00 5.31 H new ATOM 0 HD2 LYS A 29 0.640 21.906 8.847 1.00 6.11 H new ATOM 0 HD3 LYS A 29 2.019 21.818 9.925 1.00 6.11 H new ATOM 0 HE2 LYS A 29 2.452 20.216 8.129 1.00 6.67 H new ATOM 0 HE3 LYS A 29 2.038 19.260 9.538 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 0.761 18.865 7.310 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 -0.113 18.871 8.766 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 -0.128 20.240 7.761 1.00 7.38 H new ATOM 460 N THR A 30 -2.574 23.657 13.196 1.00 3.73 N ATOM 461 CA THR A 30 -2.954 24.850 14.028 1.00 3.92 C ATOM 462 C THR A 30 -1.774 25.820 14.195 1.00 4.29 C ATOM 463 O THR A 30 -1.445 26.226 15.294 1.00 4.57 O ATOM 464 CB THR A 30 -3.366 24.263 15.385 1.00 3.99 C ATOM 465 OG1 THR A 30 -4.439 23.352 15.195 1.00 4.20 O ATOM 466 CG2 THR A 30 -3.812 25.379 16.338 1.00 4.44 C ATOM 0 H THR A 30 -3.217 23.445 12.433 1.00 3.73 H new ATOM 0 HA THR A 30 -3.752 25.428 13.562 1.00 3.92 H new ATOM 0 HB THR A 30 -2.510 23.747 15.821 1.00 3.99 H new ATOM 0 HG1 THR A 30 -4.704 22.974 16.059 1.00 4.20 H new ATOM 0 HG21 THR A 30 -4.101 24.946 17.296 1.00 4.44 H new ATOM 0 HG22 THR A 30 -2.990 26.078 16.489 1.00 4.44 H new ATOM 0 HG23 THR A 30 -4.663 25.907 15.907 1.00 4.44 H new ATOM 474 N ARG A 31 -1.139 26.193 13.113 1.00 4.63 N ATOM 475 CA ARG A 31 0.014 27.134 13.209 1.00 5.24 C ATOM 476 C ARG A 31 -0.481 28.536 13.599 1.00 5.26 C ATOM 477 O ARG A 31 0.135 29.213 14.402 1.00 5.68 O ATOM 478 CB ARG A 31 0.656 27.132 11.818 1.00 5.68 C ATOM 479 CG ARG A 31 1.138 25.712 11.495 1.00 6.06 C ATOM 480 CD ARG A 31 1.900 25.701 10.168 1.00 6.74 C ATOM 481 NE ARG A 31 3.208 26.348 10.467 1.00 7.24 N ATOM 482 CZ ARG A 31 4.224 26.163 9.668 1.00 8.20 C ATOM 483 NH1 ARG A 31 4.552 24.956 9.295 1.00 8.74 N ATOM 484 NH2 ARG A 31 4.914 27.186 9.244 1.00 8.82 N ATOM 0 H ARG A 31 -1.370 25.886 12.168 1.00 4.63 H new ATOM 0 HA ARG A 31 0.733 26.837 13.973 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -0.064 27.465 11.070 1.00 5.68 H new ATOM 0 HB3 ARG A 31 1.493 27.830 11.788 1.00 5.68 H new ATOM 0 HG2 ARG A 31 1.782 25.348 12.295 1.00 6.06 H new ATOM 0 HG3 ARG A 31 0.286 25.035 11.439 1.00 6.06 H new ATOM 0 HD2 ARG A 31 2.038 24.684 9.801 1.00 6.74 H new ATOM 0 HD3 ARG A 31 1.357 26.247 9.397 1.00 6.74 H new ATOM 0 HE ARG A 31 3.310 26.935 11.295 1.00 7.24 H new ATOM 0 HH11 ARG A 31 4.014 24.156 9.628 1.00 8.74 H new ATOM 0 HH12 ARG A 31 5.346 24.813 8.671 1.00 8.74 H new ATOM 0 HH21 ARG A 31 4.660 28.129 9.537 1.00 8.82 H new ATOM 0 HH22 ARG A 31 5.708 27.042 8.620 1.00 8.82 H new ATOM 498 N ARG A 32 -1.596 28.969 13.054 1.00 5.15 N ATOM 499 CA ARG A 32 -2.139 30.314 13.414 1.00 5.44 C ATOM 500 C ARG A 32 -3.568 30.481 12.871 1.00 5.23 C ATOM 501 O ARG A 32 -3.978 31.569 12.515 1.00 5.46 O ATOM 502 CB ARG A 32 -1.191 31.326 12.756 1.00 5.71 C ATOM 503 CG ARG A 32 -1.454 32.731 13.318 1.00 6.10 C ATOM 504 CD ARG A 32 -0.525 33.742 12.639 1.00 6.55 C ATOM 505 NE ARG A 32 -0.906 35.069 13.209 1.00 6.95 N ATOM 506 CZ ARG A 32 -0.373 36.161 12.733 1.00 7.33 C ATOM 507 NH1 ARG A 32 0.739 36.619 13.239 1.00 7.82 N ATOM 508 NH2 ARG A 32 -0.953 36.798 11.751 1.00 7.51 N ATOM 0 H ARG A 32 -2.151 28.447 12.376 1.00 5.15 H new ATOM 0 HA ARG A 32 -2.194 30.453 14.494 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -0.155 31.040 12.939 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -1.336 31.324 11.676 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -2.494 33.010 13.152 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -1.290 32.739 14.396 1.00 6.10 H new ATOM 0 HD2 ARG A 32 0.521 33.513 12.841 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -0.651 33.728 11.556 1.00 6.55 H new ATOM 0 HE ARG A 32 -1.583 35.122 13.970 1.00 6.95 H new ATOM 0 HH11 ARG A 32 1.192 36.124 14.007 1.00 7.82 H new ATOM 0 HH12 ARG A 32 1.155 37.473 12.867 1.00 7.82 H new ATOM 0 HH21 ARG A 32 -1.823 36.442 11.356 1.00 7.51 H new ATOM 0 HH22 ARG A 32 -0.536 37.651 11.380 1.00 7.51 H new ATOM 522 N TYR A 33 -4.331 29.415 12.795 1.00 5.08 N ATOM 523 CA TYR A 33 -5.727 29.537 12.266 1.00 5.04 C ATOM 524 C TYR A 33 -6.599 28.348 12.714 1.00 5.16 C ATOM 525 O TYR A 33 -6.784 27.411 11.963 1.00 5.30 O ATOM 526 CB TYR A 33 -5.569 29.549 10.740 1.00 5.17 C ATOM 527 CG TYR A 33 -5.951 30.905 10.190 1.00 5.45 C ATOM 528 CD1 TYR A 33 -7.225 31.429 10.441 1.00 5.86 C ATOM 529 CD2 TYR A 33 -5.033 31.636 9.425 1.00 5.78 C ATOM 530 CE1 TYR A 33 -7.581 32.682 9.928 1.00 6.49 C ATOM 531 CE2 TYR A 33 -5.389 32.889 8.913 1.00 6.42 C ATOM 532 CZ TYR A 33 -6.663 33.412 9.164 1.00 6.74 C ATOM 533 OH TYR A 33 -7.014 34.647 8.658 1.00 7.61 O ATOM 0 H TYR A 33 -4.051 28.475 13.074 1.00 5.08 H new ATOM 0 HA TYR A 33 -6.224 30.433 12.638 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -4.539 29.316 10.471 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -6.197 28.777 10.295 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -7.933 30.866 11.031 1.00 5.86 H new ATOM 0 HD2 TYR A 33 -4.050 31.233 9.230 1.00 5.78 H new ATOM 0 HE1 TYR A 33 -8.564 33.085 10.122 1.00 6.49 H new ATOM 0 HE2 TYR A 33 -4.681 33.453 8.324 1.00 6.42 H new ATOM 0 HH TYR A 33 -6.262 35.019 8.152 1.00 7.61 H new ATOM 592 N LYS A 38 -13.711 23.423 8.062 1.00 2.51 N ATOM 593 CA LYS A 38 -13.077 23.401 6.706 1.00 2.08 C ATOM 594 C LYS A 38 -11.593 23.053 6.840 1.00 1.89 C ATOM 595 O LYS A 38 -10.736 23.916 6.811 1.00 2.21 O ATOM 596 CB LYS A 38 -13.268 24.826 6.162 1.00 2.37 C ATOM 597 CG LYS A 38 -12.558 24.996 4.811 1.00 2.95 C ATOM 598 CD LYS A 38 -13.142 24.029 3.780 1.00 3.66 C ATOM 599 CE LYS A 38 -12.576 24.364 2.396 1.00 4.47 C ATOM 600 NZ LYS A 38 -13.615 25.210 1.745 1.00 5.23 N ATOM 0 HA LYS A 38 -13.516 22.658 6.041 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -14.331 25.037 6.048 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -12.875 25.548 6.877 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -12.669 26.022 4.461 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -11.490 24.812 4.928 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -12.896 23.001 4.048 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -14.229 24.104 3.769 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -11.628 24.896 2.476 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -12.386 23.459 1.819 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -13.297 25.479 0.792 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -14.504 24.675 1.675 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -13.770 26.068 2.313 1.00 5.23 H new ATOM 614 N ARG A 39 -11.291 21.788 6.982 1.00 1.82 N ATOM 615 CA ARG A 39 -9.871 21.365 7.109 1.00 2.18 C ATOM 616 C ARG A 39 -9.191 21.469 5.745 1.00 2.05 C ATOM 617 O ARG A 39 -8.025 21.799 5.642 1.00 2.60 O ATOM 618 CB ARG A 39 -9.926 19.923 7.623 1.00 2.64 C ATOM 619 CG ARG A 39 -10.420 19.945 9.074 1.00 3.18 C ATOM 620 CD ARG A 39 -10.492 18.522 9.635 1.00 3.80 C ATOM 621 NE ARG A 39 -11.158 18.669 10.965 1.00 4.27 N ATOM 622 CZ ARG A 39 -11.126 17.690 11.828 1.00 4.66 C ATOM 623 NH1 ARG A 39 -10.144 17.606 12.684 1.00 4.95 N ATOM 624 NH2 ARG A 39 -12.080 16.800 11.840 1.00 5.15 N ATOM 0 H ARG A 39 -11.972 21.029 7.015 1.00 1.82 H new ATOM 0 HA ARG A 39 -9.293 21.989 7.790 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -10.595 19.325 7.004 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -8.940 19.462 7.565 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -9.749 20.550 9.684 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -11.404 20.412 9.123 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -11.062 17.866 8.977 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -9.498 18.086 9.736 1.00 3.80 H new ATOM 0 HE ARG A 39 -11.639 19.537 11.199 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -9.402 18.305 12.679 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -10.119 16.841 13.358 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -12.850 16.869 11.175 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -12.055 16.035 12.514 1.00 5.15 H new ATOM 638 N GLY A 40 -9.929 21.206 4.696 1.00 1.61 N ATOM 639 CA GLY A 40 -9.357 21.302 3.323 1.00 1.60 C ATOM 640 C GLY A 40 -9.026 19.906 2.794 1.00 1.44 C ATOM 641 O GLY A 40 -9.406 19.546 1.695 1.00 1.40 O ATOM 0 H GLY A 40 -10.909 20.927 4.735 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -10.068 21.793 2.658 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -8.457 21.917 3.337 1.00 1.60 H new ATOM 645 N ILE A 41 -8.314 19.125 3.562 1.00 1.46 N ATOM 646 CA ILE A 41 -7.942 17.752 3.104 1.00 1.41 C ATOM 647 C ILE A 41 -9.171 16.835 3.086 1.00 1.15 C ATOM 648 O ILE A 41 -9.266 15.932 2.275 1.00 1.07 O ATOM 649 CB ILE A 41 -6.886 17.254 4.104 1.00 1.67 C ATOM 650 CG1 ILE A 41 -7.480 17.175 5.516 1.00 2.11 C ATOM 651 CG2 ILE A 41 -5.694 18.214 4.112 1.00 1.90 C ATOM 652 CD1 ILE A 41 -6.482 16.482 6.444 1.00 2.49 C ATOM 0 H ILE A 41 -7.973 19.378 4.489 1.00 1.46 H new ATOM 0 HA ILE A 41 -7.551 17.755 2.087 1.00 1.41 H new ATOM 0 HB ILE A 41 -6.560 16.260 3.800 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -7.704 18.176 5.886 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -8.420 16.624 5.497 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -4.946 17.860 4.821 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -5.256 18.258 3.115 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -6.030 19.209 4.405 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -6.900 16.423 7.449 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -6.281 15.476 6.076 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -5.553 17.052 6.470 1.00 2.49 H new ATOM 664 N VAL A 42 -10.112 17.059 3.970 1.00 1.09 N ATOM 665 CA VAL A 42 -11.338 16.198 4.000 1.00 0.95 C ATOM 666 C VAL A 42 -12.084 16.310 2.662 1.00 0.76 C ATOM 667 O VAL A 42 -12.533 15.322 2.109 1.00 0.70 O ATOM 668 CB VAL A 42 -12.176 16.737 5.166 1.00 1.06 C ATOM 669 CG1 VAL A 42 -13.578 16.111 5.164 1.00 1.33 C ATOM 670 CG2 VAL A 42 -11.480 16.398 6.486 1.00 1.72 C ATOM 0 H VAL A 42 -10.086 17.799 4.671 1.00 1.09 H new ATOM 0 HA VAL A 42 -11.112 15.141 4.139 1.00 0.95 H new ATOM 0 HB VAL A 42 -12.273 17.817 5.055 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -14.155 16.508 5.999 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -14.082 16.351 4.228 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -13.493 15.029 5.263 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -12.072 16.779 7.318 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -11.380 15.316 6.577 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -10.491 16.857 6.504 1.00 1.72 H new ATOM 680 N GLU A 43 -12.216 17.504 2.145 1.00 0.80 N ATOM 681 CA GLU A 43 -12.933 17.686 0.844 1.00 0.81 C ATOM 682 C GLU A 43 -12.196 16.968 -0.296 1.00 0.77 C ATOM 683 O GLU A 43 -12.777 16.666 -1.321 1.00 0.77 O ATOM 684 CB GLU A 43 -12.948 19.193 0.580 1.00 1.09 C ATOM 685 CG GLU A 43 -13.884 19.889 1.573 1.00 1.81 C ATOM 686 CD GLU A 43 -13.902 21.403 1.311 1.00 2.31 C ATOM 687 OE1 GLU A 43 -13.134 21.861 0.476 1.00 2.92 O ATOM 688 OE2 GLU A 43 -14.694 22.080 1.945 1.00 2.70 O ATOM 0 H GLU A 43 -11.859 18.362 2.566 1.00 0.80 H new ATOM 0 HA GLU A 43 -13.938 17.267 0.892 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -11.940 19.597 0.673 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -13.277 19.389 -0.441 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -14.892 19.484 1.480 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -13.555 19.693 2.593 1.00 1.81 H new ATOM 695 N GLN A 44 -10.918 16.721 -0.138 1.00 0.82 N ATOM 696 CA GLN A 44 -10.138 16.053 -1.231 1.00 0.88 C ATOM 697 C GLN A 44 -10.711 14.666 -1.559 1.00 0.72 C ATOM 698 O GLN A 44 -10.822 14.301 -2.715 1.00 0.77 O ATOM 699 CB GLN A 44 -8.710 15.933 -0.688 1.00 1.02 C ATOM 700 CG GLN A 44 -7.804 15.310 -1.755 1.00 1.35 C ATOM 701 CD GLN A 44 -6.364 15.256 -1.238 1.00 1.58 C ATOM 702 OE1 GLN A 44 -5.987 16.023 -0.374 1.00 1.78 O ATOM 703 NE2 GLN A 44 -5.539 14.374 -1.732 1.00 2.25 N ATOM 0 H GLN A 44 -10.381 16.952 0.698 1.00 0.82 H new ATOM 0 HA GLN A 44 -10.179 16.624 -2.158 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -8.334 16.916 -0.406 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -8.703 15.319 0.213 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -8.151 14.306 -2.000 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -7.850 15.896 -2.673 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -5.855 13.730 -2.457 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -4.578 14.328 -1.393 1.00 2.25 H new ATOM 712 N CYS A 45 -11.077 13.891 -0.565 1.00 0.61 N ATOM 713 CA CYS A 45 -11.641 12.531 -0.849 1.00 0.57 C ATOM 714 C CYS A 45 -13.132 12.624 -1.204 1.00 0.57 C ATOM 715 O CYS A 45 -13.689 11.716 -1.787 1.00 0.88 O ATOM 716 CB CYS A 45 -11.455 11.721 0.441 1.00 0.65 C ATOM 717 SG CYS A 45 -9.724 11.203 0.630 1.00 0.80 S ATOM 0 H CYS A 45 -11.011 14.138 0.422 1.00 0.61 H new ATOM 0 HA CYS A 45 -11.139 12.065 -1.696 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -11.756 12.321 1.300 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -12.102 10.844 0.422 1.00 0.65 H new ATOM 722 N CYS A 46 -13.781 13.705 -0.851 1.00 0.61 N ATOM 723 CA CYS A 46 -15.239 13.846 -1.165 1.00 0.71 C ATOM 724 C CYS A 46 -15.464 14.028 -2.671 1.00 0.74 C ATOM 725 O CYS A 46 -16.424 13.529 -3.226 1.00 0.85 O ATOM 726 CB CYS A 46 -15.691 15.098 -0.414 1.00 0.81 C ATOM 727 SG CYS A 46 -15.537 14.822 1.368 1.00 1.17 S ATOM 0 H CYS A 46 -13.366 14.496 -0.359 1.00 0.61 H new ATOM 0 HA CYS A 46 -15.798 12.958 -0.869 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -15.085 15.953 -0.714 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -16.724 15.334 -0.668 1.00 0.81 H new ATOM 732 N THR A 47 -14.600 14.760 -3.328 1.00 0.72 N ATOM 733 CA THR A 47 -14.774 15.005 -4.795 1.00 0.83 C ATOM 734 C THR A 47 -14.409 13.764 -5.619 1.00 0.77 C ATOM 735 O THR A 47 -14.847 13.616 -6.745 1.00 0.89 O ATOM 736 CB THR A 47 -13.821 16.156 -5.123 1.00 0.92 C ATOM 737 OG1 THR A 47 -12.492 15.775 -4.794 1.00 1.23 O ATOM 738 CG2 THR A 47 -14.212 17.398 -4.320 1.00 1.59 C ATOM 0 H THR A 47 -13.779 15.200 -2.912 1.00 0.72 H new ATOM 0 HA THR A 47 -15.811 15.239 -5.037 1.00 0.83 H new ATOM 0 HB THR A 47 -13.883 16.385 -6.187 1.00 0.92 H new ATOM 0 HG1 THR A 47 -11.879 16.510 -5.005 1.00 1.23 H new ATOM 0 HG21 THR A 47 -13.530 18.214 -4.558 1.00 1.59 H new ATOM 0 HG22 THR A 47 -15.231 17.690 -4.575 1.00 1.59 H new ATOM 0 HG23 THR A 47 -14.154 17.175 -3.255 1.00 1.59 H new ATOM 746 N SER A 48 -13.609 12.881 -5.078 1.00 0.65 N ATOM 747 CA SER A 48 -13.213 11.659 -5.845 1.00 0.67 C ATOM 748 C SER A 48 -13.172 10.437 -4.924 1.00 0.57 C ATOM 749 O SER A 48 -13.787 10.418 -3.877 1.00 0.52 O ATOM 750 CB SER A 48 -11.816 11.967 -6.386 1.00 0.77 C ATOM 751 OG SER A 48 -11.836 13.224 -7.049 1.00 1.19 O ATOM 0 H SER A 48 -13.213 12.952 -4.141 1.00 0.65 H new ATOM 0 HA SER A 48 -13.920 11.429 -6.642 1.00 0.67 H new ATOM 0 HB2 SER A 48 -11.093 11.985 -5.570 1.00 0.77 H new ATOM 0 HB3 SER A 48 -11.500 11.184 -7.075 1.00 0.77 H new ATOM 0 HG SER A 48 -10.942 13.425 -7.396 1.00 1.19 H new ATOM 757 N ILE A 49 -12.450 9.418 -5.313 1.00 0.67 N ATOM 758 CA ILE A 49 -12.355 8.192 -4.467 1.00 0.66 C ATOM 759 C ILE A 49 -10.918 8.035 -3.965 1.00 0.64 C ATOM 760 O ILE A 49 -9.979 8.041 -4.739 1.00 0.74 O ATOM 761 CB ILE A 49 -12.742 7.034 -5.396 1.00 0.80 C ATOM 762 CG1 ILE A 49 -14.170 7.249 -5.908 1.00 0.94 C ATOM 763 CG2 ILE A 49 -12.675 5.713 -4.624 1.00 1.19 C ATOM 764 CD1 ILE A 49 -14.431 6.342 -7.113 1.00 0.99 C ATOM 0 H ILE A 49 -11.920 9.383 -6.184 1.00 0.67 H new ATOM 0 HA ILE A 49 -13.002 8.229 -3.591 1.00 0.66 H new ATOM 0 HB ILE A 49 -12.051 6.999 -6.238 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -14.887 7.032 -5.116 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -14.312 8.292 -6.189 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -12.950 4.891 -5.285 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -11.661 5.558 -4.255 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -13.366 5.748 -3.782 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -15.448 6.499 -7.473 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -13.724 6.580 -7.908 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -14.307 5.300 -6.818 1.00 0.99 H new ATOM 776 N CYS A 50 -10.741 7.904 -2.674 1.00 0.63 N ATOM 777 CA CYS A 50 -9.365 7.760 -2.117 1.00 0.71 C ATOM 778 C CYS A 50 -9.020 6.279 -1.930 1.00 0.76 C ATOM 779 O CYS A 50 -9.843 5.484 -1.517 1.00 0.85 O ATOM 780 CB CYS A 50 -9.398 8.508 -0.781 1.00 0.74 C ATOM 781 SG CYS A 50 -9.245 10.285 -1.110 1.00 0.90 S ATOM 0 H CYS A 50 -11.491 7.891 -1.983 1.00 0.63 H new ATOM 0 HA CYS A 50 -8.600 8.166 -2.778 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -10.329 8.300 -0.253 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -8.585 8.171 -0.138 1.00 0.74 H new ATOM 786 N SER A 51 -7.808 5.909 -2.256 1.00 0.79 N ATOM 787 CA SER A 51 -7.386 4.480 -2.131 1.00 0.89 C ATOM 788 C SER A 51 -7.027 4.134 -0.685 1.00 0.76 C ATOM 789 O SER A 51 -6.866 5.001 0.152 1.00 0.66 O ATOM 790 CB SER A 51 -6.151 4.359 -3.025 1.00 1.04 C ATOM 791 OG SER A 51 -5.151 5.259 -2.564 1.00 1.01 O ATOM 0 H SER A 51 -7.087 6.540 -2.606 1.00 0.79 H new ATOM 0 HA SER A 51 -8.184 3.797 -2.422 1.00 0.89 H new ATOM 0 HB2 SER A 51 -5.773 3.337 -3.008 1.00 1.04 H new ATOM 0 HB3 SER A 51 -6.412 4.585 -4.059 1.00 1.04 H new ATOM 0 HG SER A 51 -4.356 5.184 -3.133 1.00 1.01 H new ATOM 797 N LEU A 52 -6.894 2.863 -0.395 1.00 0.80 N ATOM 798 CA LEU A 52 -6.536 2.430 0.988 1.00 0.76 C ATOM 799 C LEU A 52 -5.196 3.049 1.392 1.00 0.65 C ATOM 800 O LEU A 52 -5.003 3.448 2.522 1.00 0.59 O ATOM 801 CB LEU A 52 -6.421 0.904 0.930 1.00 0.92 C ATOM 802 CG LEU A 52 -6.141 0.362 2.334 1.00 0.97 C ATOM 803 CD1 LEU A 52 -7.444 0.331 3.137 1.00 1.16 C ATOM 804 CD2 LEU A 52 -5.563 -1.055 2.237 1.00 1.25 C ATOM 0 H LEU A 52 -7.019 2.103 -1.063 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.279 2.746 1.720 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -7.343 0.473 0.539 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -5.620 0.614 0.250 1.00 0.92 H new ATOM 0 HG LEU A 52 -5.420 1.009 2.834 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -7.246 -0.055 4.137 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -7.850 1.340 3.211 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -8.165 -0.314 2.635 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -5.365 -1.437 3.239 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -6.279 -1.706 1.735 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -4.634 -1.031 1.668 1.00 1.25 H new ATOM 816 N TYR A 53 -4.270 3.129 0.466 1.00 0.69 N ATOM 817 CA TYR A 53 -2.929 3.717 0.780 1.00 0.69 C ATOM 818 C TYR A 53 -3.096 5.142 1.312 1.00 0.61 C ATOM 819 O TYR A 53 -2.470 5.528 2.283 1.00 0.60 O ATOM 820 CB TYR A 53 -2.180 3.738 -0.547 1.00 0.85 C ATOM 821 CG TYR A 53 -0.750 4.159 -0.315 1.00 0.95 C ATOM 822 CD1 TYR A 53 -0.428 5.515 -0.185 1.00 1.02 C ATOM 823 CD2 TYR A 53 0.256 3.190 -0.231 1.00 1.06 C ATOM 824 CE1 TYR A 53 0.900 5.902 0.031 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.584 3.575 -0.016 1.00 1.19 C ATOM 826 CZ TYR A 53 1.908 4.933 0.115 1.00 1.25 C ATOM 827 OH TYR A 53 3.219 5.319 0.332 1.00 1.43 O ATOM 0 H TYR A 53 -4.386 2.811 -0.496 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.397 3.144 1.540 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -2.209 2.751 -1.008 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -2.665 4.427 -1.239 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -1.204 6.263 -0.251 1.00 1.02 H new ATOM 0 HD2 TYR A 53 0.007 2.144 -0.332 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.147 6.948 0.133 1.00 1.19 H new ATOM 0 HE2 TYR A 53 2.360 2.826 0.049 1.00 1.19 H new ATOM 0 HH TYR A 53 3.793 4.525 0.365 1.00 1.43 H new ATOM 837 N GLN A 54 -3.954 5.913 0.696 1.00 0.62 N ATOM 838 CA GLN A 54 -4.184 7.304 1.180 1.00 0.64 C ATOM 839 C GLN A 54 -4.853 7.241 2.553 1.00 0.52 C ATOM 840 O GLN A 54 -4.526 7.997 3.449 1.00 0.57 O ATOM 841 CB GLN A 54 -5.107 7.950 0.144 1.00 0.77 C ATOM 842 CG GLN A 54 -4.332 8.166 -1.158 1.00 0.95 C ATOM 843 CD GLN A 54 -5.297 8.588 -2.268 1.00 1.21 C ATOM 844 OE1 GLN A 54 -6.441 8.178 -2.285 1.00 1.48 O ATOM 845 NE2 GLN A 54 -4.880 9.399 -3.202 1.00 1.58 N ATOM 0 H GLN A 54 -4.503 5.639 -0.119 1.00 0.62 H new ATOM 0 HA GLN A 54 -3.263 7.878 1.287 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -5.973 7.313 -0.036 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -5.484 8.902 0.519 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -3.569 8.931 -1.016 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -3.815 7.249 -1.441 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -3.920 9.743 -3.187 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -5.514 9.689 -3.946 1.00 1.58 H new ATOM 854 N LEU A 55 -5.776 6.325 2.729 1.00 0.47 N ATOM 855 CA LEU A 55 -6.457 6.185 4.052 1.00 0.50 C ATOM 856 C LEU A 55 -5.420 5.860 5.133 1.00 0.49 C ATOM 857 O LEU A 55 -5.466 6.382 6.231 1.00 0.58 O ATOM 858 CB LEU A 55 -7.441 5.024 3.878 1.00 0.60 C ATOM 859 CG LEU A 55 -8.544 5.431 2.896 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.454 4.232 2.621 1.00 0.86 C ATOM 861 CD2 LEU A 55 -9.372 6.569 3.497 1.00 0.80 C ATOM 0 H LEU A 55 -6.086 5.669 2.012 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.967 7.098 4.358 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -6.918 4.142 3.508 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -7.877 4.756 4.840 1.00 0.60 H new ATOM 0 HG LEU A 55 -8.090 5.765 1.963 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -10.238 4.523 1.922 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -8.867 3.421 2.190 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -9.906 3.897 3.554 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -10.156 6.857 2.797 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.824 6.236 4.431 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -8.726 7.425 3.691 1.00 0.80 H new ATOM 873 N GLU A 56 -4.473 5.013 4.814 1.00 0.47 N ATOM 874 CA GLU A 56 -3.406 4.656 5.803 1.00 0.57 C ATOM 875 C GLU A 56 -2.629 5.906 6.218 1.00 0.60 C ATOM 876 O GLU A 56 -2.274 6.073 7.370 1.00 0.71 O ATOM 877 CB GLU A 56 -2.483 3.672 5.078 1.00 0.64 C ATOM 878 CG GLU A 56 -3.209 2.337 4.874 1.00 1.05 C ATOM 879 CD GLU A 56 -2.298 1.339 4.142 1.00 1.42 C ATOM 880 OE1 GLU A 56 -1.221 1.732 3.717 1.00 1.92 O ATOM 881 OE2 GLU A 56 -2.696 0.192 4.020 1.00 2.07 O ATOM 0 H GLU A 56 -4.392 4.551 3.908 1.00 0.47 H new ATOM 0 HA GLU A 56 -3.825 4.221 6.710 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -2.181 4.084 4.115 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -1.573 3.517 5.658 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -3.508 1.927 5.839 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -4.121 2.496 4.299 1.00 1.05 H new ATOM 888 N ASN A 57 -2.352 6.778 5.281 1.00 0.60 N ATOM 889 CA ASN A 57 -1.582 8.018 5.610 1.00 0.75 C ATOM 890 C ASN A 57 -2.379 8.896 6.580 1.00 0.82 C ATOM 891 O ASN A 57 -1.830 9.486 7.491 1.00 0.93 O ATOM 892 CB ASN A 57 -1.402 8.745 4.274 1.00 0.83 C ATOM 893 CG ASN A 57 -0.472 7.938 3.367 1.00 1.27 C ATOM 894 OD1 ASN A 57 -0.800 7.669 2.228 1.00 1.69 O ATOM 895 ND2 ASN A 57 0.683 7.538 3.823 1.00 1.93 N ATOM 0 H ASN A 57 -2.625 6.685 4.303 1.00 0.60 H new ATOM 0 HA ASN A 57 -0.629 7.790 6.087 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -2.369 8.881 3.790 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -0.988 9.739 4.443 1.00 0.83 H new ATOM 0 HD21 ASN A 57 1.309 7.000 3.224 1.00 1.93 H new ATOM 0 HD22 ASN A 57 0.960 7.763 4.779 1.00 1.93 H new ATOM 902 N TYR A 58 -3.668 8.992 6.379 1.00 0.81 N ATOM 903 CA TYR A 58 -4.515 9.840 7.275 1.00 0.94 C ATOM 904 C TYR A 58 -4.589 9.258 8.690 1.00 0.94 C ATOM 905 O TYR A 58 -4.643 9.989 9.663 1.00 1.06 O ATOM 906 CB TYR A 58 -5.901 9.845 6.638 1.00 0.98 C ATOM 907 CG TYR A 58 -5.864 10.612 5.333 1.00 1.09 C ATOM 908 CD1 TYR A 58 -5.338 11.911 5.292 1.00 1.72 C ATOM 909 CD2 TYR A 58 -6.355 10.022 4.163 1.00 1.52 C ATOM 910 CE1 TYR A 58 -5.305 12.614 4.082 1.00 1.87 C ATOM 911 CE2 TYR A 58 -6.322 10.725 2.954 1.00 1.65 C ATOM 912 CZ TYR A 58 -5.796 12.021 2.913 1.00 1.46 C ATOM 913 OH TYR A 58 -5.762 12.714 1.720 1.00 1.68 O ATOM 0 H TYR A 58 -4.174 8.518 5.630 1.00 0.81 H new ATOM 0 HA TYR A 58 -4.099 10.843 7.373 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -6.233 8.822 6.460 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -6.622 10.300 7.317 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -4.959 12.369 6.193 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -6.760 9.021 4.193 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -4.900 13.615 4.050 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -6.702 10.268 2.053 1.00 1.65 H new ATOM 0 HH TYR A 58 -6.140 12.158 1.008 1.00 1.68 H new ATOM 923 N CYS A 59 -4.598 7.956 8.814 1.00 0.86 N ATOM 924 CA CYS A 59 -4.677 7.331 10.171 1.00 0.93 C ATOM 925 C CYS A 59 -3.273 7.138 10.762 1.00 0.96 C ATOM 926 O CYS A 59 -3.128 6.700 11.888 1.00 1.24 O ATOM 927 CB CYS A 59 -5.343 5.971 9.948 1.00 0.92 C ATOM 928 SG CYS A 59 -7.141 6.132 10.095 1.00 1.04 S ATOM 0 H CYS A 59 -4.554 7.298 8.036 1.00 0.86 H new ATOM 0 HA CYS A 59 -5.234 7.955 10.870 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -5.083 5.587 8.962 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -4.973 5.251 10.678 1.00 0.92 H new ATOM 933 N ASN A 60 -2.240 7.463 10.019 1.00 1.04 N ATOM 934 CA ASN A 60 -0.853 7.297 10.553 1.00 1.11 C ATOM 935 C ASN A 60 -0.591 8.315 11.666 1.00 1.36 C ATOM 936 O ASN A 60 0.106 7.971 12.606 1.00 1.95 O ATOM 937 CB ASN A 60 0.077 7.550 9.362 1.00 1.58 C ATOM 938 CG ASN A 60 0.304 6.245 8.588 1.00 1.94 C ATOM 939 OD1 ASN A 60 -0.215 5.205 8.947 1.00 2.08 O ATOM 940 ND2 ASN A 60 1.070 6.256 7.531 1.00 2.56 N ATOM 941 OXT ASN A 60 -1.094 9.422 11.559 1.00 1.82 O ATOM 0 H ASN A 60 -2.299 7.834 9.071 1.00 1.04 H new ATOM 0 HA ASN A 60 -0.696 6.307 10.982 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -0.358 8.302 8.704 1.00 1.58 H new ATOM 0 HB3 ASN A 60 1.030 7.946 9.712 1.00 1.58 H new ATOM 0 HD21 ASN A 60 1.232 5.395 7.009 1.00 2.56 H new ATOM 0 HD22 ASN A 60 1.507 7.126 7.227 1.00 2.56 H new