USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 595 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 HIS : no HE2:sc= 0.0533 K(o=1.5,f=-20!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 154:sc= 1.43 (180deg=0.0354) USER MOD Set 2.1: A 29 HIS : no HE2:sc= -0.143 K(o=0.75,f=-1.2!) USER MOD Set 2.2: A 61 THR OG1 : rot 71:sc= 0.896 USER MOD Single : A 1 MET CE :methyl -168:sc= -0.0799 (180deg=-0.305) USER MOD Single : A 1 MET N :NH3+ -126:sc= 1.18 (180deg=-0.645) USER MOD Single : A 13 MET CE :methyl 166:sc= -0.237 (180deg=-0.639) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 15:sc= 0.21 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -97:sc= 0.165 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.568 F(o=-1.6!,f=-0.57) USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00194) USER MOD Single : A 24 SER OG : rot 76:sc= 1.19 USER MOD Single : A 25 SER OG : rot -140:sc= 0 USER MOD Single : A 27 THR OG1 : rot -78:sc= 1.12 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= 1.24 (180deg=0.534) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.255 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 42 ASN : amide:sc= 1.51 K(o=1.5,f=-8.9!) USER MOD Single : A 43 LYS NZ :NH3+ -122:sc= 1.23! (180deg=-3.34!) USER MOD Single : A 48 TYR OH : rot 130:sc= -0.0944 USER MOD Single : A 60 HIS : no HE2:sc= 2.08 K(o=2.1,f=-18!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -58:sc= 1.24 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.225 -17.955 5.874 1.00 6.56 N ATOM 2 CA MET A 1 10.457 -17.875 5.069 1.00 5.44 C ATOM 3 C MET A 1 11.135 -16.522 5.293 1.00 4.03 C ATOM 4 O MET A 1 12.229 -16.478 5.844 1.00 4.24 O ATOM 5 CB MET A 1 10.233 -18.255 3.589 1.00 6.00 C ATOM 6 CG MET A 1 9.180 -17.443 2.812 1.00 7.02 C ATOM 7 SD MET A 1 7.515 -17.455 3.526 1.00 9.31 S ATOM 8 CE MET A 1 6.746 -16.089 2.639 1.00 10.39 C ATOM 0 H1 MET A 1 9.251 -18.811 6.464 1.00 6.56 H new ATOM 0 H2 MET A 1 9.154 -17.116 6.485 1.00 6.56 H new ATOM 0 H3 MET A 1 8.400 -17.994 5.242 1.00 6.56 H new ATOM 0 HA MET A 1 11.157 -18.635 5.415 1.00 5.44 H new ATOM 0 HB2 MET A 1 11.185 -18.162 3.067 1.00 6.00 H new ATOM 0 HB3 MET A 1 9.948 -19.306 3.548 1.00 6.00 H new ATOM 0 HG2 MET A 1 9.520 -16.410 2.742 1.00 7.02 H new ATOM 0 HG3 MET A 1 9.124 -17.830 1.795 1.00 7.02 H new ATOM 0 HE1 MET A 1 5.798 -15.835 3.113 1.00 10.39 H new ATOM 0 HE2 MET A 1 7.407 -15.223 2.661 1.00 10.39 H new ATOM 0 HE3 MET A 1 6.567 -16.382 1.604 1.00 10.39 H new ATOM 20 N GLY A 2 10.452 -15.426 4.970 1.00 3.46 N ATOM 21 CA GLY A 2 10.913 -14.076 5.238 1.00 3.05 C ATOM 22 C GLY A 2 9.929 -13.132 4.561 1.00 2.48 C ATOM 23 O GLY A 2 9.398 -13.491 3.511 1.00 3.23 O ATOM 0 H GLY A 2 9.545 -15.458 4.505 1.00 3.46 H new ATOM 0 HA2 GLY A 2 10.954 -13.887 6.311 1.00 3.05 H new ATOM 0 HA3 GLY A 2 11.921 -13.927 4.850 1.00 3.05 H new ATOM 27 N ASP A 3 9.650 -11.983 5.180 1.00 2.15 N ATOM 28 CA ASP A 3 8.716 -11.002 4.660 1.00 1.90 C ATOM 29 C ASP A 3 9.457 -10.064 3.697 1.00 1.50 C ATOM 30 O ASP A 3 10.087 -10.526 2.747 1.00 2.30 O ATOM 31 CB ASP A 3 8.039 -10.296 5.845 1.00 2.59 C ATOM 32 CG ASP A 3 9.047 -9.550 6.701 1.00 2.86 C ATOM 33 OD1 ASP A 3 9.877 -10.246 7.326 1.00 3.62 O ATOM 34 OD2 ASP A 3 9.013 -8.302 6.623 1.00 3.42 O ATOM 0 H ASP A 3 10.075 -11.711 6.066 1.00 2.15 H new ATOM 0 HA ASP A 3 7.918 -11.461 4.076 1.00 1.90 H new ATOM 0 HB2 ASP A 3 7.289 -9.598 5.473 1.00 2.59 H new ATOM 0 HB3 ASP A 3 7.515 -11.031 6.456 1.00 2.59 H new ATOM 39 N GLY A 4 9.403 -8.752 3.926 1.00 1.13 N ATOM 40 CA GLY A 4 9.890 -7.735 3.016 1.00 1.33 C ATOM 41 C GLY A 4 8.959 -6.536 3.128 1.00 1.22 C ATOM 42 O GLY A 4 7.816 -6.679 3.567 1.00 1.87 O ATOM 0 H GLY A 4 9.004 -8.363 4.781 1.00 1.13 H new ATOM 0 HA2 GLY A 4 10.912 -7.452 3.269 1.00 1.33 H new ATOM 0 HA3 GLY A 4 9.908 -8.112 1.994 1.00 1.33 H new ATOM 46 N VAL A 5 9.438 -5.346 2.756 1.00 1.08 N ATOM 47 CA VAL A 5 8.637 -4.135 2.817 1.00 1.08 C ATOM 48 C VAL A 5 8.847 -3.321 1.547 1.00 1.11 C ATOM 49 O VAL A 5 9.874 -3.462 0.882 1.00 1.72 O ATOM 50 CB VAL A 5 8.916 -3.325 4.106 1.00 1.14 C ATOM 51 CG1 VAL A 5 9.178 -4.213 5.332 1.00 2.01 C ATOM 52 CG2 VAL A 5 10.088 -2.347 3.961 1.00 2.19 C ATOM 0 H VAL A 5 10.386 -5.202 2.407 1.00 1.08 H new ATOM 0 HA VAL A 5 7.583 -4.407 2.869 1.00 1.08 H new ATOM 0 HB VAL A 5 7.997 -2.760 4.264 1.00 1.14 H new ATOM 0 HG11 VAL A 5 9.367 -3.585 6.203 1.00 2.01 H new ATOM 0 HG12 VAL A 5 8.307 -4.841 5.519 1.00 2.01 H new ATOM 0 HG13 VAL A 5 10.047 -4.844 5.145 1.00 2.01 H new ATOM 0 HG21 VAL A 5 10.232 -1.810 4.899 1.00 2.19 H new ATOM 0 HG22 VAL A 5 10.995 -2.900 3.716 1.00 2.19 H new ATOM 0 HG23 VAL A 5 9.871 -1.635 3.165 1.00 2.19 H new ATOM 62 N LEU A 6 7.879 -2.466 1.219 1.00 0.86 N ATOM 63 CA LEU A 6 7.965 -1.512 0.126 1.00 0.94 C ATOM 64 C LEU A 6 7.063 -0.346 0.524 1.00 0.79 C ATOM 65 O LEU A 6 5.967 -0.563 1.050 1.00 0.93 O ATOM 66 CB LEU A 6 7.544 -2.191 -1.192 1.00 1.22 C ATOM 67 CG LEU A 6 8.117 -1.583 -2.486 1.00 1.51 C ATOM 68 CD1 LEU A 6 7.706 -2.455 -3.679 1.00 1.94 C ATOM 69 CD2 LEU A 6 7.659 -0.145 -2.745 1.00 2.72 C ATOM 0 H LEU A 6 6.993 -2.421 1.722 1.00 0.86 H new ATOM 0 HA LEU A 6 8.977 -1.146 -0.047 1.00 0.94 H new ATOM 0 HB2 LEU A 6 7.839 -3.239 -1.146 1.00 1.22 H new ATOM 0 HB3 LEU A 6 6.456 -2.169 -1.256 1.00 1.22 H new ATOM 0 HG LEU A 6 9.200 -1.555 -2.363 1.00 1.51 H new ATOM 0 HD11 LEU A 6 8.109 -2.029 -4.597 1.00 1.94 H new ATOM 0 HD12 LEU A 6 8.097 -3.463 -3.545 1.00 1.94 H new ATOM 0 HD13 LEU A 6 6.619 -2.494 -3.744 1.00 1.94 H new ATOM 0 HD21 LEU A 6 8.102 0.217 -3.673 1.00 2.72 H new ATOM 0 HD22 LEU A 6 6.572 -0.118 -2.827 1.00 2.72 H new ATOM 0 HD23 LEU A 6 7.976 0.492 -1.919 1.00 2.72 H new ATOM 81 N GLU A 7 7.545 0.880 0.320 1.00 0.77 N ATOM 82 CA GLU A 7 6.799 2.099 0.556 1.00 0.70 C ATOM 83 C GLU A 7 6.572 2.791 -0.780 1.00 0.84 C ATOM 84 O GLU A 7 7.510 2.959 -1.561 1.00 1.11 O ATOM 85 CB GLU A 7 7.551 3.003 1.534 1.00 0.74 C ATOM 86 CG GLU A 7 7.890 2.222 2.809 1.00 0.70 C ATOM 87 CD GLU A 7 8.355 3.106 3.957 1.00 1.25 C ATOM 88 OE1 GLU A 7 8.519 4.322 3.728 1.00 1.80 O ATOM 89 OE2 GLU A 7 8.470 2.554 5.070 1.00 2.56 O ATOM 0 H GLU A 7 8.491 1.049 -0.023 1.00 0.77 H new ATOM 0 HA GLU A 7 5.834 1.869 1.008 1.00 0.70 H new ATOM 0 HB2 GLU A 7 8.465 3.374 1.071 1.00 0.74 H new ATOM 0 HB3 GLU A 7 6.942 3.873 1.781 1.00 0.74 H new ATOM 0 HG2 GLU A 7 7.011 1.661 3.126 1.00 0.70 H new ATOM 0 HG3 GLU A 7 8.669 1.494 2.583 1.00 0.70 H new ATOM 96 N LEU A 8 5.322 3.163 -1.043 1.00 0.76 N ATOM 97 CA LEU A 8 4.908 3.830 -2.263 1.00 0.75 C ATOM 98 C LEU A 8 4.338 5.189 -1.861 1.00 0.77 C ATOM 99 O LEU A 8 3.540 5.267 -0.925 1.00 0.83 O ATOM 100 CB LEU A 8 3.920 2.952 -3.065 1.00 0.79 C ATOM 101 CG LEU A 8 2.828 2.317 -2.184 1.00 1.01 C ATOM 102 CD1 LEU A 8 1.508 2.187 -2.941 1.00 1.49 C ATOM 103 CD2 LEU A 8 3.219 0.918 -1.690 1.00 1.61 C ATOM 0 H LEU A 8 4.553 3.002 -0.393 1.00 0.76 H new ATOM 0 HA LEU A 8 5.748 3.989 -2.939 1.00 0.75 H new ATOM 0 HB2 LEU A 8 3.448 3.559 -3.838 1.00 0.79 H new ATOM 0 HB3 LEU A 8 4.474 2.163 -3.573 1.00 0.79 H new ATOM 0 HG LEU A 8 2.714 2.986 -1.331 1.00 1.01 H new ATOM 0 HD11 LEU A 8 0.759 1.735 -2.291 1.00 1.49 H new ATOM 0 HD12 LEU A 8 1.169 3.175 -3.254 1.00 1.49 H new ATOM 0 HD13 LEU A 8 1.653 1.558 -3.819 1.00 1.49 H new ATOM 0 HD21 LEU A 8 2.417 0.513 -1.073 1.00 1.61 H new ATOM 0 HD22 LEU A 8 3.385 0.263 -2.546 1.00 1.61 H new ATOM 0 HD23 LEU A 8 4.133 0.983 -1.100 1.00 1.61 H new ATOM 115 N VAL A 9 4.764 6.265 -2.531 1.00 0.81 N ATOM 116 CA VAL A 9 4.090 7.547 -2.411 1.00 0.84 C ATOM 117 C VAL A 9 2.795 7.394 -3.200 1.00 0.79 C ATOM 118 O VAL A 9 2.824 7.364 -4.427 1.00 1.23 O ATOM 119 CB VAL A 9 4.980 8.708 -2.897 1.00 0.91 C ATOM 120 CG1 VAL A 9 4.180 9.963 -3.280 1.00 1.00 C ATOM 121 CG2 VAL A 9 5.936 9.110 -1.765 1.00 1.02 C ATOM 0 H VAL A 9 5.569 6.267 -3.157 1.00 0.81 H new ATOM 0 HA VAL A 9 3.873 7.807 -1.375 1.00 0.84 H new ATOM 0 HB VAL A 9 5.504 8.349 -3.783 1.00 0.91 H new ATOM 0 HG11 VAL A 9 4.864 10.743 -3.613 1.00 1.00 H new ATOM 0 HG12 VAL A 9 3.486 9.721 -4.085 1.00 1.00 H new ATOM 0 HG13 VAL A 9 3.621 10.317 -2.414 1.00 1.00 H new ATOM 0 HG21 VAL A 9 6.570 9.931 -2.099 1.00 1.02 H new ATOM 0 HG22 VAL A 9 5.359 9.427 -0.897 1.00 1.02 H new ATOM 0 HG23 VAL A 9 6.559 8.257 -1.495 1.00 1.02 H new ATOM 131 N VAL A 10 1.672 7.233 -2.504 1.00 0.56 N ATOM 132 CA VAL A 10 0.385 7.082 -3.143 1.00 0.58 C ATOM 133 C VAL A 10 -0.354 8.420 -3.120 1.00 0.65 C ATOM 134 O VAL A 10 -0.582 9.004 -2.060 1.00 1.09 O ATOM 135 CB VAL A 10 -0.413 5.911 -2.555 1.00 0.66 C ATOM 136 CG1 VAL A 10 -1.101 6.251 -1.245 1.00 2.41 C ATOM 137 CG2 VAL A 10 -1.508 5.490 -3.535 1.00 2.61 C ATOM 0 H VAL A 10 1.638 7.205 -1.485 1.00 0.56 H new ATOM 0 HA VAL A 10 0.525 6.812 -4.190 1.00 0.58 H new ATOM 0 HB VAL A 10 0.312 5.117 -2.375 1.00 0.66 H new ATOM 0 HG11 VAL A 10 -1.647 5.380 -0.884 1.00 2.41 H new ATOM 0 HG12 VAL A 10 -0.354 6.542 -0.507 1.00 2.41 H new ATOM 0 HG13 VAL A 10 -1.796 7.075 -1.403 1.00 2.41 H new ATOM 0 HG21 VAL A 10 -2.073 4.658 -3.114 1.00 2.61 H new ATOM 0 HG22 VAL A 10 -2.179 6.330 -3.714 1.00 2.61 H new ATOM 0 HG23 VAL A 10 -1.054 5.181 -4.477 1.00 2.61 H new ATOM 147 N ARG A 11 -0.764 8.899 -4.292 1.00 0.66 N ATOM 148 CA ARG A 11 -1.748 9.964 -4.383 1.00 0.88 C ATOM 149 C ARG A 11 -3.115 9.299 -4.250 1.00 1.00 C ATOM 150 O ARG A 11 -3.559 8.627 -5.181 1.00 0.95 O ATOM 151 CB ARG A 11 -1.595 10.698 -5.723 1.00 1.38 C ATOM 152 CG ARG A 11 -0.435 11.697 -5.665 1.00 1.30 C ATOM 153 CD ARG A 11 -0.875 12.999 -4.975 1.00 2.46 C ATOM 154 NE ARG A 11 0.216 13.605 -4.202 1.00 3.42 N ATOM 155 CZ ARG A 11 1.238 14.325 -4.685 1.00 4.00 C ATOM 156 NH1 ARG A 11 1.363 14.523 -6.000 1.00 3.84 N ATOM 157 NH2 ARG A 11 2.121 14.831 -3.823 1.00 5.45 N ATOM 0 H ARG A 11 -0.426 8.562 -5.193 1.00 0.66 H new ATOM 0 HA ARG A 11 -1.619 10.712 -3.600 1.00 0.88 H new ATOM 0 HB2 ARG A 11 -1.420 9.976 -6.521 1.00 1.38 H new ATOM 0 HB3 ARG A 11 -2.520 11.221 -5.964 1.00 1.38 H new ATOM 0 HG2 ARG A 11 0.403 11.258 -5.124 1.00 1.30 H new ATOM 0 HG3 ARG A 11 -0.085 11.914 -6.674 1.00 1.30 H new ATOM 0 HD2 ARG A 11 -1.225 13.707 -5.726 1.00 2.46 H new ATOM 0 HD3 ARG A 11 -1.717 12.793 -4.314 1.00 2.46 H new ATOM 0 HE ARG A 11 0.194 13.463 -3.192 1.00 3.42 H new ATOM 0 HH11 ARG A 11 0.678 14.125 -6.643 1.00 3.84 H new ATOM 0 HH12 ARG A 11 2.143 15.072 -6.361 1.00 3.84 H new ATOM 0 HH21 ARG A 11 2.009 14.666 -2.823 1.00 5.45 H new ATOM 0 HH22 ARG A 11 2.908 15.383 -4.164 1.00 5.45 H new ATOM 171 N GLY A 12 -3.758 9.439 -3.087 1.00 1.87 N ATOM 172 CA GLY A 12 -5.035 8.787 -2.834 1.00 2.47 C ATOM 173 C GLY A 12 -5.735 9.316 -1.589 1.00 1.91 C ATOM 174 O GLY A 12 -6.893 9.738 -1.643 1.00 1.76 O ATOM 0 H GLY A 12 -3.410 9.999 -2.309 1.00 1.87 H new ATOM 0 HA2 GLY A 12 -5.686 8.927 -3.697 1.00 2.47 H new ATOM 0 HA3 GLY A 12 -4.874 7.714 -2.726 1.00 2.47 H new ATOM 178 N MET A 13 -5.043 9.299 -0.446 1.00 1.77 N ATOM 179 CA MET A 13 -5.630 9.736 0.810 1.00 1.52 C ATOM 180 C MET A 13 -5.689 11.264 0.868 1.00 1.41 C ATOM 181 O MET A 13 -4.932 11.900 1.594 1.00 2.15 O ATOM 182 CB MET A 13 -4.900 9.149 2.025 1.00 1.78 C ATOM 183 CG MET A 13 -4.666 7.635 2.013 1.00 1.91 C ATOM 184 SD MET A 13 -3.240 7.052 1.064 1.00 1.53 S ATOM 185 CE MET A 13 -1.870 7.841 1.932 1.00 1.12 C ATOM 0 H MET A 13 -4.075 8.986 -0.372 1.00 1.77 H new ATOM 0 HA MET A 13 -6.650 9.354 0.851 1.00 1.52 H new ATOM 0 HB2 MET A 13 -3.933 9.644 2.114 1.00 1.78 H new ATOM 0 HB3 MET A 13 -5.470 9.400 2.920 1.00 1.78 H new ATOM 0 HG2 MET A 13 -4.552 7.298 3.043 1.00 1.91 H new ATOM 0 HG3 MET A 13 -5.560 7.154 1.617 1.00 1.91 H new ATOM 0 HE1 MET A 13 -0.931 7.383 1.622 1.00 1.12 H new ATOM 0 HE2 MET A 13 -1.852 8.904 1.693 1.00 1.12 H new ATOM 0 HE3 MET A 13 -1.998 7.713 3.007 1.00 1.12 H new ATOM 195 N THR A 14 -6.609 11.853 0.103 1.00 1.14 N ATOM 196 CA THR A 14 -6.912 13.276 0.183 1.00 1.50 C ATOM 197 C THR A 14 -7.313 13.654 1.618 1.00 1.74 C ATOM 198 O THR A 14 -6.916 14.704 2.118 1.00 2.80 O ATOM 199 CB THR A 14 -7.975 13.639 -0.872 1.00 1.68 C ATOM 200 OG1 THR A 14 -8.216 15.030 -0.888 1.00 2.43 O ATOM 201 CG2 THR A 14 -9.316 12.923 -0.672 1.00 1.67 C ATOM 0 H THR A 14 -7.165 11.352 -0.590 1.00 1.14 H new ATOM 0 HA THR A 14 -6.026 13.867 -0.049 1.00 1.50 H new ATOM 0 HB THR A 14 -7.555 13.305 -1.821 1.00 1.68 H new ATOM 0 HG1 THR A 14 -8.893 15.237 -1.566 1.00 2.43 H new ATOM 0 HG21 THR A 14 -10.012 13.230 -1.453 1.00 1.67 H new ATOM 0 HG22 THR A 14 -9.164 11.845 -0.724 1.00 1.67 H new ATOM 0 HG23 THR A 14 -9.726 13.185 0.303 1.00 1.67 H new ATOM 209 N CYS A 15 -8.073 12.775 2.277 1.00 1.27 N ATOM 210 CA CYS A 15 -8.544 12.917 3.648 1.00 1.61 C ATOM 211 C CYS A 15 -8.521 11.524 4.281 1.00 1.30 C ATOM 212 O CYS A 15 -7.964 10.590 3.699 1.00 1.89 O ATOM 213 CB CYS A 15 -9.968 13.512 3.651 1.00 2.11 C ATOM 214 SG CYS A 15 -9.938 15.267 3.216 1.00 3.81 S ATOM 0 H CYS A 15 -8.389 11.907 1.845 1.00 1.27 H new ATOM 0 HA CYS A 15 -7.909 13.594 4.220 1.00 1.61 H new ATOM 0 HB2 CYS A 15 -10.594 12.969 2.943 1.00 2.11 H new ATOM 0 HB3 CYS A 15 -10.417 13.385 4.636 1.00 2.11 H new ATOM 0 HG CYS A 15 -8.783 15.566 2.699 1.00 3.81 H new ATOM 220 N ALA A 16 -9.142 11.371 5.456 1.00 0.99 N ATOM 221 CA ALA A 16 -9.379 10.076 6.078 1.00 0.95 C ATOM 222 C ALA A 16 -10.326 9.218 5.226 1.00 1.11 C ATOM 223 O ALA A 16 -10.614 9.531 4.072 1.00 2.72 O ATOM 224 CB ALA A 16 -9.924 10.291 7.496 1.00 1.16 C ATOM 0 H ALA A 16 -9.496 12.156 6.003 1.00 0.99 H new ATOM 0 HA ALA A 16 -8.439 9.529 6.145 1.00 0.95 H new ATOM 0 HB1 ALA A 16 -10.104 9.325 7.967 1.00 1.16 H new ATOM 0 HB2 ALA A 16 -9.197 10.852 8.084 1.00 1.16 H new ATOM 0 HB3 ALA A 16 -10.859 10.849 7.446 1.00 1.16 H new ATOM 230 N SER A 17 -10.818 8.113 5.791 1.00 0.80 N ATOM 231 CA SER A 17 -11.571 7.082 5.084 1.00 0.63 C ATOM 232 C SER A 17 -10.643 6.327 4.134 1.00 0.64 C ATOM 233 O SER A 17 -10.337 5.169 4.393 1.00 0.66 O ATOM 234 CB SER A 17 -12.833 7.629 4.399 1.00 0.68 C ATOM 235 OG SER A 17 -13.565 8.419 5.314 1.00 1.61 O ATOM 0 H SER A 17 -10.698 7.908 6.783 1.00 0.80 H new ATOM 0 HA SER A 17 -11.950 6.369 5.816 1.00 0.63 H new ATOM 0 HB2 SER A 17 -12.557 8.224 3.528 1.00 0.68 H new ATOM 0 HB3 SER A 17 -13.450 6.805 4.040 1.00 0.68 H new ATOM 0 HG SER A 17 -14.368 8.768 4.875 1.00 1.61 H new ATOM 241 N CYS A 18 -10.134 6.988 3.088 1.00 0.71 N ATOM 242 CA CYS A 18 -9.111 6.460 2.179 1.00 0.69 C ATOM 243 C CYS A 18 -8.042 5.697 2.956 1.00 0.59 C ATOM 244 O CYS A 18 -7.727 4.558 2.622 1.00 0.65 O ATOM 245 CB CYS A 18 -8.464 7.612 1.410 1.00 0.74 C ATOM 246 SG CYS A 18 -9.612 8.377 0.240 1.00 0.89 S ATOM 0 H CYS A 18 -10.431 7.933 2.844 1.00 0.71 H new ATOM 0 HA CYS A 18 -9.588 5.774 1.479 1.00 0.69 H new ATOM 0 HB2 CYS A 18 -8.110 8.364 2.115 1.00 0.74 H new ATOM 0 HB3 CYS A 18 -7.591 7.243 0.872 1.00 0.74 H new ATOM 0 HG CYS A 18 -9.420 7.878 -0.945 1.00 0.89 H new ATOM 252 N VAL A 19 -7.533 6.319 4.022 1.00 0.51 N ATOM 253 CA VAL A 19 -6.598 5.726 4.964 1.00 0.46 C ATOM 254 C VAL A 19 -7.012 4.296 5.320 1.00 0.43 C ATOM 255 O VAL A 19 -6.364 3.325 4.920 1.00 0.45 O ATOM 256 CB VAL A 19 -6.491 6.626 6.212 1.00 0.58 C ATOM 257 CG1 VAL A 19 -5.588 6.013 7.290 1.00 0.71 C ATOM 258 CG2 VAL A 19 -5.937 8.005 5.835 1.00 0.67 C ATOM 0 H VAL A 19 -7.773 7.283 4.256 1.00 0.51 H new ATOM 0 HA VAL A 19 -5.612 5.659 4.504 1.00 0.46 H new ATOM 0 HB VAL A 19 -7.499 6.722 6.615 1.00 0.58 H new ATOM 0 HG11 VAL A 19 -5.542 6.681 8.150 1.00 0.71 H new ATOM 0 HG12 VAL A 19 -5.994 5.050 7.600 1.00 0.71 H new ATOM 0 HG13 VAL A 19 -4.585 5.871 6.887 1.00 0.71 H new ATOM 0 HG21 VAL A 19 -5.869 8.626 6.728 1.00 0.67 H new ATOM 0 HG22 VAL A 19 -4.946 7.891 5.395 1.00 0.67 H new ATOM 0 HG23 VAL A 19 -6.602 8.479 5.113 1.00 0.67 H new ATOM 268 N HIS A 20 -8.140 4.175 6.027 1.00 0.47 N ATOM 269 CA HIS A 20 -8.637 2.898 6.487 1.00 0.56 C ATOM 270 C HIS A 20 -8.996 2.021 5.283 1.00 0.61 C ATOM 271 O HIS A 20 -9.027 0.804 5.406 1.00 0.74 O ATOM 272 CB HIS A 20 -9.763 3.117 7.517 1.00 0.61 C ATOM 273 CG HIS A 20 -11.110 2.530 7.186 1.00 0.69 C ATOM 274 ND1 HIS A 20 -11.801 2.676 6.016 1.00 1.03 N flip ATOM 275 CD2 HIS A 20 -11.896 1.799 8.041 1.00 0.71 C flip ATOM 276 CE1 HIS A 20 -13.020 2.013 6.141 1.00 1.13 C flip ATOM 277 NE2 HIS A 20 -13.029 1.507 7.384 1.00 0.96 N flip ATOM 0 H HIS A 20 -8.726 4.967 6.291 1.00 0.47 H new ATOM 0 HA HIS A 20 -7.871 2.339 7.025 1.00 0.56 H new ATOM 0 HB2 HIS A 20 -9.437 2.702 8.471 1.00 0.61 H new ATOM 0 HB3 HIS A 20 -9.887 4.190 7.662 1.00 0.61 H new ATOM 0 HD2 HIS A 20 -11.649 1.513 9.053 1.00 0.71 H new ATOM 0 HE1 HIS A 20 -13.795 1.925 5.394 1.00 1.13 H new ATOM 0 HE2 HIS A 20 -13.800 0.968 7.779 1.00 0.96 H new ATOM 285 N LYS A 21 -9.299 2.619 4.125 1.00 0.59 N ATOM 286 CA LYS A 21 -9.714 1.895 2.936 1.00 0.74 C ATOM 287 C LYS A 21 -8.553 1.039 2.466 1.00 0.77 C ATOM 288 O LYS A 21 -8.711 -0.163 2.254 1.00 1.03 O ATOM 289 CB LYS A 21 -10.197 2.859 1.838 1.00 0.81 C ATOM 290 CG LYS A 21 -11.414 2.344 1.059 1.00 1.10 C ATOM 291 CD LYS A 21 -11.113 1.039 0.305 1.00 1.64 C ATOM 292 CE LYS A 21 -12.186 0.702 -0.741 1.00 2.10 C ATOM 293 NZ LYS A 21 -13.526 0.520 -0.145 1.00 3.71 N ATOM 0 H LYS A 21 -9.260 3.630 3.994 1.00 0.59 H new ATOM 0 HA LYS A 21 -10.561 1.251 3.171 1.00 0.74 H new ATOM 0 HB2 LYS A 21 -10.446 3.818 2.292 1.00 0.81 H new ATOM 0 HB3 LYS A 21 -9.380 3.040 1.140 1.00 0.81 H new ATOM 0 HG2 LYS A 21 -12.242 2.180 1.749 1.00 1.10 H new ATOM 0 HG3 LYS A 21 -11.737 3.105 0.349 1.00 1.10 H new ATOM 0 HD2 LYS A 21 -10.144 1.123 -0.187 1.00 1.64 H new ATOM 0 HD3 LYS A 21 -11.037 0.220 1.020 1.00 1.64 H new ATOM 0 HE2 LYS A 21 -12.228 1.500 -1.483 1.00 2.10 H new ATOM 0 HE3 LYS A 21 -11.901 -0.208 -1.268 1.00 2.10 H new ATOM 0 HZ1 LYS A 21 -14.208 0.278 -0.892 1.00 3.71 H new ATOM 0 HZ2 LYS A 21 -13.493 -0.248 0.556 1.00 3.71 H new ATOM 0 HZ3 LYS A 21 -13.821 1.402 0.321 1.00 3.71 H new ATOM 307 N ILE A 22 -7.388 1.665 2.319 1.00 0.56 N ATOM 308 CA ILE A 22 -6.197 0.960 1.883 1.00 0.55 C ATOM 309 C ILE A 22 -5.837 -0.047 2.961 1.00 0.53 C ATOM 310 O ILE A 22 -5.724 -1.231 2.678 1.00 0.64 O ATOM 311 CB ILE A 22 -5.034 1.916 1.589 1.00 0.55 C ATOM 312 CG1 ILE A 22 -5.468 2.977 0.578 1.00 0.51 C ATOM 313 CG2 ILE A 22 -3.896 1.105 0.976 1.00 0.67 C ATOM 314 CD1 ILE A 22 -4.401 4.028 0.306 1.00 0.67 C ATOM 0 H ILE A 22 -7.249 2.660 2.497 1.00 0.56 H new ATOM 0 HA ILE A 22 -6.398 0.448 0.942 1.00 0.55 H new ATOM 0 HB ILE A 22 -4.720 2.404 2.512 1.00 0.55 H new ATOM 0 HG12 ILE A 22 -5.732 2.488 -0.359 1.00 0.51 H new ATOM 0 HG13 ILE A 22 -6.368 3.471 0.945 1.00 0.51 H new ATOM 0 HG21 ILE A 22 -3.056 1.764 0.758 1.00 0.67 H new ATOM 0 HG22 ILE A 22 -3.579 0.334 1.678 1.00 0.67 H new ATOM 0 HG23 ILE A 22 -4.239 0.637 0.053 1.00 0.67 H new ATOM 0 HD11 ILE A 22 -4.777 4.749 -0.420 1.00 0.67 H new ATOM 0 HD12 ILE A 22 -4.153 4.544 1.234 1.00 0.67 H new ATOM 0 HD13 ILE A 22 -3.508 3.545 -0.091 1.00 0.67 H new ATOM 326 N GLU A 23 -5.698 0.416 4.201 1.00 0.48 N ATOM 327 CA GLU A 23 -5.429 -0.435 5.349 1.00 0.52 C ATOM 328 C GLU A 23 -6.312 -1.689 5.372 1.00 0.52 C ATOM 329 O GLU A 23 -5.799 -2.805 5.445 1.00 0.71 O ATOM 330 CB GLU A 23 -5.545 0.442 6.600 1.00 0.53 C ATOM 331 CG GLU A 23 -4.149 0.984 6.950 1.00 0.98 C ATOM 332 CD GLU A 23 -4.184 2.303 7.707 1.00 2.36 C ATOM 333 OE1 GLU A 23 -5.218 2.568 8.357 1.00 3.22 O ATOM 334 OE2 GLU A 23 -3.167 3.023 7.597 1.00 3.55 O ATOM 0 H GLU A 23 -5.771 1.406 4.436 1.00 0.48 H new ATOM 0 HA GLU A 23 -4.420 -0.845 5.298 1.00 0.52 H new ATOM 0 HB2 GLU A 23 -6.237 1.265 6.422 1.00 0.53 H new ATOM 0 HB3 GLU A 23 -5.946 -0.137 7.432 1.00 0.53 H new ATOM 0 HG2 GLU A 23 -3.620 0.243 7.550 1.00 0.98 H new ATOM 0 HG3 GLU A 23 -3.578 1.116 6.031 1.00 0.98 H new ATOM 341 N SER A 24 -7.629 -1.531 5.251 1.00 0.47 N ATOM 342 CA SER A 24 -8.566 -2.650 5.224 1.00 0.55 C ATOM 343 C SER A 24 -8.305 -3.527 3.998 1.00 0.61 C ATOM 344 O SER A 24 -8.130 -4.738 4.108 1.00 0.81 O ATOM 345 CB SER A 24 -10.014 -2.147 5.236 1.00 0.77 C ATOM 346 OG SER A 24 -10.263 -1.389 6.401 1.00 1.55 O ATOM 0 H SER A 24 -8.077 -0.618 5.169 1.00 0.47 H new ATOM 0 HA SER A 24 -8.413 -3.252 6.119 1.00 0.55 H new ATOM 0 HB2 SER A 24 -10.201 -1.538 4.352 1.00 0.77 H new ATOM 0 HB3 SER A 24 -10.700 -2.993 5.192 1.00 0.77 H new ATOM 0 HG SER A 24 -9.847 -0.506 6.312 1.00 1.55 H new ATOM 352 N SER A 25 -8.279 -2.900 2.819 1.00 0.57 N ATOM 353 CA SER A 25 -8.081 -3.564 1.539 1.00 0.69 C ATOM 354 C SER A 25 -6.799 -4.407 1.535 1.00 0.69 C ATOM 355 O SER A 25 -6.770 -5.496 0.963 1.00 0.90 O ATOM 356 CB SER A 25 -8.083 -2.490 0.443 1.00 0.80 C ATOM 357 OG SER A 25 -7.952 -3.053 -0.847 1.00 1.22 O ATOM 0 H SER A 25 -8.399 -1.891 2.732 1.00 0.57 H new ATOM 0 HA SER A 25 -8.891 -4.268 1.350 1.00 0.69 H new ATOM 0 HB2 SER A 25 -9.009 -1.918 0.497 1.00 0.80 H new ATOM 0 HB3 SER A 25 -7.266 -1.791 0.619 1.00 0.80 H new ATOM 0 HG SER A 25 -7.359 -2.492 -1.390 1.00 1.22 H new ATOM 363 N LEU A 26 -5.746 -3.917 2.186 1.00 0.59 N ATOM 364 CA LEU A 26 -4.454 -4.573 2.267 1.00 0.66 C ATOM 365 C LEU A 26 -4.450 -5.634 3.357 1.00 0.72 C ATOM 366 O LEU A 26 -3.975 -6.736 3.112 1.00 0.92 O ATOM 367 CB LEU A 26 -3.350 -3.534 2.479 1.00 0.64 C ATOM 368 CG LEU A 26 -2.784 -2.974 1.165 1.00 0.77 C ATOM 369 CD1 LEU A 26 -1.826 -3.952 0.472 1.00 1.85 C ATOM 370 CD2 LEU A 26 -3.859 -2.544 0.157 1.00 1.78 C ATOM 0 H LEU A 26 -5.775 -3.027 2.684 1.00 0.59 H new ATOM 0 HA LEU A 26 -4.258 -5.084 1.324 1.00 0.66 H new ATOM 0 HB2 LEU A 26 -3.744 -2.712 3.077 1.00 0.64 H new ATOM 0 HB3 LEU A 26 -2.540 -3.986 3.052 1.00 0.64 H new ATOM 0 HG LEU A 26 -2.236 -2.085 1.477 1.00 0.77 H new ATOM 0 HD11 LEU A 26 -1.456 -3.506 -0.451 1.00 1.85 H new ATOM 0 HD12 LEU A 26 -0.987 -4.169 1.133 1.00 1.85 H new ATOM 0 HD13 LEU A 26 -2.354 -4.877 0.241 1.00 1.85 H new ATOM 0 HD21 LEU A 26 -3.380 -2.160 -0.744 1.00 1.78 H new ATOM 0 HD22 LEU A 26 -4.481 -3.402 -0.100 1.00 1.78 H new ATOM 0 HD23 LEU A 26 -4.480 -1.765 0.598 1.00 1.78 H new ATOM 382 N THR A 27 -4.980 -5.359 4.549 1.00 0.61 N ATOM 383 CA THR A 27 -5.055 -6.401 5.571 1.00 0.64 C ATOM 384 C THR A 27 -5.859 -7.606 5.064 1.00 0.76 C ATOM 385 O THR A 27 -5.500 -8.757 5.303 1.00 1.96 O ATOM 386 CB THR A 27 -5.590 -5.857 6.897 1.00 0.64 C ATOM 387 OG1 THR A 27 -6.741 -5.074 6.701 1.00 0.69 O ATOM 388 CG2 THR A 27 -4.524 -5.016 7.610 1.00 0.80 C ATOM 0 H THR A 27 -5.354 -4.451 4.825 1.00 0.61 H new ATOM 0 HA THR A 27 -4.042 -6.750 5.772 1.00 0.64 H new ATOM 0 HB THR A 27 -5.849 -6.715 7.517 1.00 0.64 H new ATOM 0 HG1 THR A 27 -6.482 -4.187 6.374 1.00 0.69 H new ATOM 0 HG21 THR A 27 -4.927 -4.640 8.550 1.00 0.80 H new ATOM 0 HG22 THR A 27 -3.648 -5.633 7.811 1.00 0.80 H new ATOM 0 HG23 THR A 27 -4.238 -4.177 6.976 1.00 0.80 H new ATOM 396 N LYS A 28 -6.919 -7.332 4.302 1.00 1.05 N ATOM 397 CA LYS A 28 -7.684 -8.312 3.542 1.00 1.07 C ATOM 398 C LYS A 28 -6.800 -9.209 2.650 1.00 0.97 C ATOM 399 O LYS A 28 -7.190 -10.343 2.351 1.00 1.13 O ATOM 400 CB LYS A 28 -8.747 -7.530 2.754 1.00 1.25 C ATOM 401 CG LYS A 28 -9.295 -8.192 1.489 1.00 1.27 C ATOM 402 CD LYS A 28 -10.227 -9.375 1.785 1.00 2.26 C ATOM 403 CE LYS A 28 -10.184 -10.378 0.624 1.00 3.16 C ATOM 404 NZ LYS A 28 -9.096 -11.361 0.807 1.00 4.80 N ATOM 0 H LYS A 28 -7.279 -6.384 4.196 1.00 1.05 H new ATOM 0 HA LYS A 28 -8.165 -9.022 4.215 1.00 1.07 H new ATOM 0 HB2 LYS A 28 -9.585 -7.328 3.422 1.00 1.25 H new ATOM 0 HB3 LYS A 28 -8.322 -6.566 2.476 1.00 1.25 H new ATOM 0 HG2 LYS A 28 -9.835 -7.449 0.902 1.00 1.27 H new ATOM 0 HG3 LYS A 28 -8.462 -8.538 0.877 1.00 1.27 H new ATOM 0 HD2 LYS A 28 -9.925 -9.864 2.711 1.00 2.26 H new ATOM 0 HD3 LYS A 28 -11.247 -9.018 1.931 1.00 2.26 H new ATOM 0 HE2 LYS A 28 -11.139 -10.898 0.554 1.00 3.16 H new ATOM 0 HE3 LYS A 28 -10.041 -9.845 -0.316 1.00 3.16 H new ATOM 0 HZ1 LYS A 28 -8.923 -11.859 -0.090 1.00 4.80 H new ATOM 0 HZ2 LYS A 28 -8.229 -10.868 1.102 1.00 4.80 H new ATOM 0 HZ3 LYS A 28 -9.369 -12.049 1.538 1.00 4.80 H new ATOM 418 N HIS A 29 -5.654 -8.729 2.159 1.00 0.89 N ATOM 419 CA HIS A 29 -4.725 -9.551 1.397 1.00 1.06 C ATOM 420 C HIS A 29 -3.896 -10.428 2.339 1.00 1.36 C ATOM 421 O HIS A 29 -2.863 -9.999 2.851 1.00 2.15 O ATOM 422 CB HIS A 29 -3.794 -8.698 0.524 1.00 1.12 C ATOM 423 CG HIS A 29 -4.353 -8.330 -0.824 1.00 0.73 C ATOM 424 ND1 HIS A 29 -4.232 -9.087 -1.970 1.00 1.51 N ATOM 425 CD2 HIS A 29 -4.841 -7.105 -1.194 1.00 0.85 C ATOM 426 CE1 HIS A 29 -4.646 -8.332 -3.001 1.00 1.98 C ATOM 427 NE2 HIS A 29 -5.042 -7.125 -2.573 1.00 1.68 N ATOM 0 H HIS A 29 -5.350 -7.763 2.281 1.00 0.89 H new ATOM 0 HA HIS A 29 -5.316 -10.185 0.736 1.00 1.06 H new ATOM 0 HB2 HIS A 29 -3.552 -7.782 1.063 1.00 1.12 H new ATOM 0 HB3 HIS A 29 -2.859 -9.239 0.378 1.00 1.12 H new ATOM 0 HD1 HIS A 29 -3.890 -10.046 -2.025 1.00 1.51 H new ATOM 0 HD2 HIS A 29 -5.035 -6.272 -0.535 1.00 0.85 H new ATOM 0 HE1 HIS A 29 -4.658 -8.653 -4.032 1.00 1.98 H new ATOM 435 N ARG A 30 -4.293 -11.698 2.477 1.00 1.47 N ATOM 436 CA ARG A 30 -3.392 -12.751 2.931 1.00 1.40 C ATOM 437 C ARG A 30 -2.110 -12.667 2.093 1.00 1.19 C ATOM 438 O ARG A 30 -2.128 -13.001 0.904 1.00 2.47 O ATOM 439 CB ARG A 30 -4.089 -14.119 2.790 1.00 2.02 C ATOM 440 CG ARG A 30 -3.208 -15.306 3.232 1.00 2.60 C ATOM 441 CD ARG A 30 -2.944 -16.325 2.109 1.00 2.94 C ATOM 442 NE ARG A 30 -2.316 -15.679 0.947 1.00 3.82 N ATOM 443 CZ ARG A 30 -1.630 -16.249 -0.053 1.00 5.04 C ATOM 444 NH1 ARG A 30 -1.501 -17.578 -0.115 1.00 5.17 N ATOM 445 NH2 ARG A 30 -1.084 -15.459 -0.984 1.00 6.72 N ATOM 0 H ARG A 30 -5.241 -12.018 2.278 1.00 1.47 H new ATOM 0 HA ARG A 30 -3.133 -12.629 3.983 1.00 1.40 H new ATOM 0 HB2 ARG A 30 -5.004 -14.115 3.383 1.00 2.02 H new ATOM 0 HB3 ARG A 30 -4.384 -14.263 1.750 1.00 2.02 H new ATOM 0 HG2 ARG A 30 -2.255 -14.925 3.597 1.00 2.60 H new ATOM 0 HG3 ARG A 30 -3.689 -15.814 4.068 1.00 2.60 H new ATOM 0 HD2 ARG A 30 -2.298 -17.121 2.480 1.00 2.94 H new ATOM 0 HD3 ARG A 30 -3.882 -16.790 1.808 1.00 2.94 H new ATOM 0 HE ARG A 30 -2.415 -14.665 0.895 1.00 3.82 H new ATOM 0 HH11 ARG A 30 -1.926 -18.166 0.602 1.00 5.17 H new ATOM 0 HH12 ARG A 30 -0.977 -18.004 -0.879 1.00 5.17 H new ATOM 0 HH21 ARG A 30 -1.195 -14.447 -0.923 1.00 6.72 H new ATOM 0 HH22 ARG A 30 -0.557 -15.869 -1.755 1.00 6.72 H new ATOM 459 N GLY A 31 -1.013 -12.208 2.692 1.00 0.84 N ATOM 460 CA GLY A 31 0.215 -11.889 1.983 1.00 0.89 C ATOM 461 C GLY A 31 0.821 -10.613 2.555 1.00 0.84 C ATOM 462 O GLY A 31 2.037 -10.495 2.651 1.00 1.25 O ATOM 0 H GLY A 31 -0.956 -12.047 3.698 1.00 0.84 H new ATOM 0 HA2 GLY A 31 0.923 -12.712 2.074 1.00 0.89 H new ATOM 0 HA3 GLY A 31 0.010 -11.761 0.920 1.00 0.89 H new ATOM 466 N ILE A 32 -0.019 -9.654 2.952 1.00 0.79 N ATOM 467 CA ILE A 32 0.416 -8.522 3.733 1.00 0.71 C ATOM 468 C ILE A 32 0.755 -9.029 5.140 1.00 0.96 C ATOM 469 O ILE A 32 0.060 -9.893 5.673 1.00 1.36 O ATOM 470 CB ILE A 32 -0.698 -7.453 3.689 1.00 0.90 C ATOM 471 CG1 ILE A 32 -0.187 -6.084 3.229 1.00 0.98 C ATOM 472 CG2 ILE A 32 -1.440 -7.306 5.020 1.00 2.11 C ATOM 473 CD1 ILE A 32 0.394 -5.321 4.402 1.00 1.83 C ATOM 0 H ILE A 32 -1.016 -9.652 2.735 1.00 0.79 H new ATOM 0 HA ILE A 32 1.316 -8.047 3.343 1.00 0.71 H new ATOM 0 HB ILE A 32 -1.406 -7.822 2.947 1.00 0.90 H new ATOM 0 HG12 ILE A 32 0.572 -6.212 2.457 1.00 0.98 H new ATOM 0 HG13 ILE A 32 -1.002 -5.514 2.783 1.00 0.98 H new ATOM 0 HG21 ILE A 32 -2.210 -6.540 4.925 1.00 2.11 H new ATOM 0 HG22 ILE A 32 -1.904 -8.256 5.285 1.00 2.11 H new ATOM 0 HG23 ILE A 32 -0.735 -7.017 5.800 1.00 2.11 H new ATOM 0 HD11 ILE A 32 0.754 -4.350 4.062 1.00 1.83 H new ATOM 0 HD12 ILE A 32 -0.376 -5.178 5.160 1.00 1.83 H new ATOM 0 HD13 ILE A 32 1.223 -5.886 4.829 1.00 1.83 H new ATOM 485 N LEU A 33 1.804 -8.466 5.737 1.00 1.04 N ATOM 486 CA LEU A 33 2.172 -8.630 7.130 1.00 1.41 C ATOM 487 C LEU A 33 1.661 -7.421 7.919 1.00 1.34 C ATOM 488 O LEU A 33 1.055 -7.585 8.975 1.00 1.50 O ATOM 489 CB LEU A 33 3.698 -8.772 7.204 1.00 1.83 C ATOM 490 CG LEU A 33 4.258 -8.837 8.631 1.00 1.99 C ATOM 491 CD1 LEU A 33 3.692 -10.036 9.397 1.00 2.07 C ATOM 492 CD2 LEU A 33 5.782 -8.950 8.539 1.00 3.22 C ATOM 0 H LEU A 33 2.447 -7.855 5.233 1.00 1.04 H new ATOM 0 HA LEU A 33 1.724 -9.522 7.567 1.00 1.41 H new ATOM 0 HB2 LEU A 33 3.993 -9.674 6.669 1.00 1.83 H new ATOM 0 HB3 LEU A 33 4.155 -7.930 6.685 1.00 1.83 H new ATOM 0 HG LEU A 33 3.970 -7.936 9.173 1.00 1.99 H new ATOM 0 HD11 LEU A 33 4.108 -10.054 10.404 1.00 2.07 H new ATOM 0 HD12 LEU A 33 2.607 -9.952 9.454 1.00 2.07 H new ATOM 0 HD13 LEU A 33 3.958 -10.957 8.878 1.00 2.07 H new ATOM 0 HD21 LEU A 33 6.205 -8.998 9.543 1.00 3.22 H new ATOM 0 HD22 LEU A 33 6.047 -9.854 7.990 1.00 3.22 H new ATOM 0 HD23 LEU A 33 6.181 -8.079 8.019 1.00 3.22 H new ATOM 504 N TYR A 34 1.900 -6.203 7.416 1.00 1.15 N ATOM 505 CA TYR A 34 1.477 -4.970 8.071 1.00 1.09 C ATOM 506 C TYR A 34 1.324 -3.856 7.035 1.00 0.89 C ATOM 507 O TYR A 34 2.256 -3.609 6.274 1.00 1.10 O ATOM 508 CB TYR A 34 2.519 -4.581 9.126 1.00 1.25 C ATOM 509 CG TYR A 34 2.288 -3.230 9.772 1.00 1.37 C ATOM 510 CD1 TYR A 34 1.470 -3.116 10.911 1.00 1.30 C ATOM 511 CD2 TYR A 34 2.883 -2.080 9.222 1.00 3.07 C ATOM 512 CE1 TYR A 34 1.275 -1.861 11.514 1.00 1.34 C ATOM 513 CE2 TYR A 34 2.732 -0.836 9.854 1.00 3.20 C ATOM 514 CZ TYR A 34 1.905 -0.722 10.984 1.00 1.67 C ATOM 515 OH TYR A 34 1.736 0.498 11.568 1.00 1.86 O ATOM 0 H TYR A 34 2.396 -6.050 6.538 1.00 1.15 H new ATOM 0 HA TYR A 34 0.513 -5.122 8.557 1.00 1.09 H new ATOM 0 HB2 TYR A 34 2.531 -5.344 9.904 1.00 1.25 H new ATOM 0 HB3 TYR A 34 3.505 -4.583 8.662 1.00 1.25 H new ATOM 0 HD1 TYR A 34 0.992 -3.993 11.322 1.00 1.30 H new ATOM 0 HD2 TYR A 34 3.458 -2.155 8.311 1.00 3.07 H new ATOM 0 HE1 TYR A 34 0.641 -1.772 12.384 1.00 1.34 H new ATOM 0 HE2 TYR A 34 3.250 0.031 9.473 1.00 3.20 H new ATOM 0 HH TYR A 34 2.245 1.172 11.071 1.00 1.86 H new ATOM 525 N CYS A 35 0.176 -3.170 7.024 1.00 0.69 N ATOM 526 CA CYS A 35 -0.055 -1.972 6.218 1.00 0.56 C ATOM 527 C CYS A 35 -0.089 -0.767 7.149 1.00 0.57 C ATOM 528 O CYS A 35 -0.491 -0.904 8.304 1.00 0.82 O ATOM 529 CB CYS A 35 -1.401 -2.062 5.489 1.00 0.57 C ATOM 530 SG CYS A 35 -1.567 -0.668 4.353 1.00 2.12 S ATOM 0 H CYS A 35 -0.632 -3.439 7.586 1.00 0.69 H new ATOM 0 HA CYS A 35 0.742 -1.879 5.480 1.00 0.56 H new ATOM 0 HB2 CYS A 35 -1.467 -3.002 4.940 1.00 0.57 H new ATOM 0 HB3 CYS A 35 -2.218 -2.056 6.210 1.00 0.57 H new ATOM 0 HG CYS A 35 -2.707 -0.746 3.734 1.00 2.12 H new ATOM 536 N SER A 36 0.308 0.405 6.659 1.00 0.49 N ATOM 537 CA SER A 36 -0.010 1.675 7.294 1.00 0.54 C ATOM 538 C SER A 36 0.068 2.749 6.215 1.00 0.50 C ATOM 539 O SER A 36 1.056 2.774 5.479 1.00 0.64 O ATOM 540 CB SER A 36 0.977 1.944 8.435 1.00 0.74 C ATOM 541 OG SER A 36 0.754 3.206 9.029 1.00 1.81 O ATOM 0 H SER A 36 0.861 0.498 5.807 1.00 0.49 H new ATOM 0 HA SER A 36 -1.009 1.667 7.731 1.00 0.54 H new ATOM 0 HB2 SER A 36 0.882 1.164 9.190 1.00 0.74 H new ATOM 0 HB3 SER A 36 1.997 1.896 8.053 1.00 0.74 H new ATOM 0 HG SER A 36 1.399 3.345 9.754 1.00 1.81 H new ATOM 547 N VAL A 37 -0.955 3.597 6.073 1.00 0.55 N ATOM 548 CA VAL A 37 -0.928 4.677 5.101 1.00 0.52 C ATOM 549 C VAL A 37 -1.138 6.032 5.788 1.00 0.60 C ATOM 550 O VAL A 37 -1.881 6.129 6.761 1.00 0.78 O ATOM 551 CB VAL A 37 -1.927 4.377 3.971 1.00 0.60 C ATOM 552 CG1 VAL A 37 -1.798 2.941 3.447 1.00 1.60 C ATOM 553 CG2 VAL A 37 -3.371 4.517 4.436 1.00 1.64 C ATOM 0 H VAL A 37 -1.812 3.550 6.624 1.00 0.55 H new ATOM 0 HA VAL A 37 0.055 4.744 4.635 1.00 0.52 H new ATOM 0 HB VAL A 37 -1.688 5.101 3.192 1.00 0.60 H new ATOM 0 HG11 VAL A 37 -2.524 2.778 2.651 1.00 1.60 H new ATOM 0 HG12 VAL A 37 -0.792 2.785 3.058 1.00 1.60 H new ATOM 0 HG13 VAL A 37 -1.986 2.239 4.259 1.00 1.60 H new ATOM 0 HG21 VAL A 37 -4.043 4.296 3.607 1.00 1.64 H new ATOM 0 HG22 VAL A 37 -3.560 3.819 5.252 1.00 1.64 H new ATOM 0 HG23 VAL A 37 -3.545 5.536 4.783 1.00 1.64 H new ATOM 563 N ALA A 38 -0.476 7.086 5.295 1.00 0.62 N ATOM 564 CA ALA A 38 -0.559 8.428 5.856 1.00 0.70 C ATOM 565 C ALA A 38 -0.700 9.479 4.759 1.00 0.66 C ATOM 566 O ALA A 38 0.048 9.489 3.777 1.00 0.63 O ATOM 567 CB ALA A 38 0.663 8.740 6.711 1.00 0.81 C ATOM 0 H ALA A 38 0.139 7.023 4.484 1.00 0.62 H new ATOM 0 HA ALA A 38 -1.448 8.460 6.486 1.00 0.70 H new ATOM 0 HB1 ALA A 38 0.575 9.748 7.117 1.00 0.81 H new ATOM 0 HB2 ALA A 38 0.727 8.023 7.529 1.00 0.81 H new ATOM 0 HB3 ALA A 38 1.562 8.673 6.099 1.00 0.81 H new ATOM 573 N LEU A 39 -1.664 10.376 4.966 1.00 0.71 N ATOM 574 CA LEU A 39 -2.056 11.404 4.014 1.00 0.73 C ATOM 575 C LEU A 39 -0.957 12.449 3.855 1.00 0.75 C ATOM 576 O LEU A 39 -0.515 12.706 2.739 1.00 0.76 O ATOM 577 CB LEU A 39 -3.432 11.991 4.372 1.00 0.91 C ATOM 578 CG LEU A 39 -3.573 12.615 5.774 1.00 0.97 C ATOM 579 CD1 LEU A 39 -3.526 14.147 5.704 1.00 1.51 C ATOM 580 CD2 LEU A 39 -4.913 12.199 6.393 1.00 1.40 C ATOM 0 H LEU A 39 -2.208 10.404 5.829 1.00 0.71 H new ATOM 0 HA LEU A 39 -2.176 10.951 3.030 1.00 0.73 H new ATOM 0 HB2 LEU A 39 -3.680 12.753 3.633 1.00 0.91 H new ATOM 0 HB3 LEU A 39 -4.175 11.200 4.275 1.00 0.91 H new ATOM 0 HG LEU A 39 -2.743 12.259 6.384 1.00 0.97 H new ATOM 0 HD11 LEU A 39 -3.628 14.560 6.707 1.00 1.51 H new ATOM 0 HD12 LEU A 39 -2.574 14.463 5.276 1.00 1.51 H new ATOM 0 HD13 LEU A 39 -4.342 14.508 5.078 1.00 1.51 H new ATOM 0 HD21 LEU A 39 -5.009 12.642 7.384 1.00 1.40 H new ATOM 0 HD22 LEU A 39 -5.730 12.546 5.760 1.00 1.40 H new ATOM 0 HD23 LEU A 39 -4.954 11.113 6.476 1.00 1.40 H new ATOM 592 N ALA A 40 -0.464 13.013 4.963 1.00 0.88 N ATOM 593 CA ALA A 40 0.578 14.033 4.936 1.00 1.00 C ATOM 594 C ALA A 40 1.789 13.529 4.151 1.00 0.92 C ATOM 595 O ALA A 40 2.248 14.164 3.205 1.00 1.16 O ATOM 596 CB ALA A 40 0.961 14.417 6.368 1.00 1.17 C ATOM 0 H ALA A 40 -0.780 12.772 5.902 1.00 0.88 H new ATOM 0 HA ALA A 40 0.203 14.924 4.432 1.00 1.00 H new ATOM 0 HB1 ALA A 40 1.740 15.179 6.344 1.00 1.17 H new ATOM 0 HB2 ALA A 40 0.086 14.808 6.886 1.00 1.17 H new ATOM 0 HB3 ALA A 40 1.331 13.537 6.894 1.00 1.17 H new ATOM 602 N THR A 41 2.270 12.339 4.504 1.00 0.75 N ATOM 603 CA THR A 41 3.394 11.682 3.867 1.00 0.71 C ATOM 604 C THR A 41 3.087 11.317 2.409 1.00 0.69 C ATOM 605 O THR A 41 4.003 10.988 1.661 1.00 0.76 O ATOM 606 CB THR A 41 3.710 10.441 4.713 1.00 0.88 C ATOM 607 OG1 THR A 41 3.412 10.706 6.074 1.00 2.03 O ATOM 608 CG2 THR A 41 5.177 10.015 4.602 1.00 1.58 C ATOM 0 H THR A 41 1.870 11.793 5.267 1.00 0.75 H new ATOM 0 HA THR A 41 4.257 12.347 3.822 1.00 0.71 H new ATOM 0 HB THR A 41 3.095 9.626 4.331 1.00 0.88 H new ATOM 0 HG1 THR A 41 3.612 9.913 6.613 1.00 2.03 H new ATOM 0 HG21 THR A 41 5.347 9.133 5.219 1.00 1.58 H new ATOM 0 HG22 THR A 41 5.410 9.782 3.563 1.00 1.58 H new ATOM 0 HG23 THR A 41 5.819 10.827 4.944 1.00 1.58 H new ATOM 616 N ASN A 42 1.806 11.351 2.009 1.00 0.74 N ATOM 617 CA ASN A 42 1.316 10.885 0.716 1.00 0.83 C ATOM 618 C ASN A 42 1.746 9.432 0.534 1.00 0.69 C ATOM 619 O ASN A 42 2.081 9.042 -0.577 1.00 0.75 O ATOM 620 CB ASN A 42 1.850 11.735 -0.462 1.00 1.04 C ATOM 621 CG ASN A 42 1.384 13.185 -0.548 1.00 1.77 C ATOM 622 OD1 ASN A 42 1.062 13.664 -1.636 1.00 2.31 O ATOM 623 ND2 ASN A 42 1.399 13.942 0.537 1.00 2.84 N ATOM 0 H ASN A 42 1.062 11.718 2.603 1.00 0.74 H new ATOM 0 HA ASN A 42 0.230 10.979 0.710 1.00 0.83 H new ATOM 0 HB2 ASN A 42 2.939 11.733 -0.412 1.00 1.04 H new ATOM 0 HB3 ASN A 42 1.572 11.236 -1.391 1.00 1.04 H new ATOM 0 HD21 ASN A 42 1.143 14.927 0.475 1.00 2.84 H new ATOM 0 HD22 ASN A 42 1.666 13.540 1.436 1.00 2.84 H new ATOM 630 N LYS A 43 1.810 8.639 1.610 1.00 0.67 N ATOM 631 CA LYS A 43 2.558 7.386 1.590 1.00 0.67 C ATOM 632 C LYS A 43 1.692 6.221 2.032 1.00 0.62 C ATOM 633 O LYS A 43 0.934 6.353 2.990 1.00 0.67 O ATOM 634 CB LYS A 43 3.835 7.504 2.434 1.00 0.81 C ATOM 635 CG LYS A 43 4.649 6.204 2.429 1.00 1.01 C ATOM 636 CD LYS A 43 6.027 6.368 3.080 1.00 0.91 C ATOM 637 CE LYS A 43 7.051 7.065 2.163 1.00 1.09 C ATOM 638 NZ LYS A 43 8.423 6.559 2.389 1.00 1.38 N ATOM 0 H LYS A 43 1.354 8.845 2.499 1.00 0.67 H new ATOM 0 HA LYS A 43 2.860 7.184 0.562 1.00 0.67 H new ATOM 0 HB2 LYS A 43 4.450 8.318 2.050 1.00 0.81 H new ATOM 0 HB3 LYS A 43 3.569 7.762 3.459 1.00 0.81 H new ATOM 0 HG2 LYS A 43 4.092 5.429 2.956 1.00 1.01 H new ATOM 0 HG3 LYS A 43 4.775 5.863 1.402 1.00 1.01 H new ATOM 0 HD2 LYS A 43 5.921 6.943 4.000 1.00 0.91 H new ATOM 0 HD3 LYS A 43 6.409 5.386 3.360 1.00 0.91 H new ATOM 0 HE2 LYS A 43 6.772 6.908 1.121 1.00 1.09 H new ATOM 0 HE3 LYS A 43 7.026 8.140 2.341 1.00 1.09 H new ATOM 0 HZ1 LYS A 43 9.045 7.349 2.656 1.00 1.38 H new ATOM 0 HZ2 LYS A 43 8.411 5.854 3.153 1.00 1.38 H new ATOM 0 HZ3 LYS A 43 8.779 6.119 1.517 1.00 1.38 H new ATOM 652 N ALA A 44 1.857 5.075 1.368 1.00 0.62 N ATOM 653 CA ALA A 44 1.432 3.782 1.869 1.00 0.63 C ATOM 654 C ALA A 44 2.677 2.925 2.089 1.00 0.60 C ATOM 655 O ALA A 44 3.447 2.705 1.154 1.00 0.61 O ATOM 656 CB ALA A 44 0.439 3.138 0.897 1.00 0.74 C ATOM 0 H ALA A 44 2.299 5.027 0.450 1.00 0.62 H new ATOM 0 HA ALA A 44 0.909 3.884 2.820 1.00 0.63 H new ATOM 0 HB1 ALA A 44 0.128 2.168 1.285 1.00 0.74 H new ATOM 0 HB2 ALA A 44 -0.433 3.782 0.788 1.00 0.74 H new ATOM 0 HB3 ALA A 44 0.915 3.005 -0.074 1.00 0.74 H new ATOM 662 N HIS A 45 2.893 2.485 3.332 1.00 0.63 N ATOM 663 CA HIS A 45 3.903 1.564 3.748 1.00 0.73 C ATOM 664 C HIS A 45 3.251 0.188 3.767 1.00 0.64 C ATOM 665 O HIS A 45 2.177 0.033 4.354 1.00 0.57 O ATOM 666 CB HIS A 45 4.285 1.996 5.163 1.00 1.14 C ATOM 667 CG HIS A 45 5.115 0.988 5.877 1.00 0.91 C ATOM 668 ND1 HIS A 45 6.474 1.045 5.964 1.00 2.39 N ATOM 669 CD2 HIS A 45 4.695 -0.206 6.406 1.00 0.78 C ATOM 670 CE1 HIS A 45 6.870 -0.091 6.526 1.00 3.01 C ATOM 671 NE2 HIS A 45 5.832 -0.879 6.854 1.00 1.83 N ATOM 0 H HIS A 45 2.316 2.797 4.113 1.00 0.63 H new ATOM 0 HA HIS A 45 4.783 1.540 3.105 1.00 0.73 H new ATOM 0 HB2 HIS A 45 4.831 2.938 5.114 1.00 1.14 H new ATOM 0 HB3 HIS A 45 3.377 2.183 5.737 1.00 1.14 H new ATOM 0 HD1 HIS A 45 7.072 1.812 5.657 1.00 2.39 H new ATOM 0 HD2 HIS A 45 3.676 -0.559 6.465 1.00 0.78 H new ATOM 0 HE1 HIS A 45 7.904 -0.351 6.699 1.00 3.01 H new ATOM 679 N ILE A 46 3.912 -0.806 3.171 1.00 0.72 N ATOM 680 CA ILE A 46 3.477 -2.188 3.230 1.00 0.71 C ATOM 681 C ILE A 46 4.676 -3.037 3.638 1.00 0.85 C ATOM 682 O ILE A 46 5.741 -2.929 3.034 1.00 0.98 O ATOM 683 CB ILE A 46 2.911 -2.597 1.862 1.00 0.73 C ATOM 684 CG1 ILE A 46 1.652 -1.772 1.553 1.00 0.69 C ATOM 685 CG2 ILE A 46 2.533 -4.080 1.759 1.00 0.89 C ATOM 686 CD1 ILE A 46 1.168 -1.982 0.121 1.00 1.44 C ATOM 0 H ILE A 46 4.767 -0.666 2.633 1.00 0.72 H new ATOM 0 HA ILE A 46 2.684 -2.332 3.964 1.00 0.71 H new ATOM 0 HB ILE A 46 3.712 -2.409 1.147 1.00 0.73 H new ATOM 0 HG12 ILE A 46 0.859 -2.047 2.248 1.00 0.69 H new ATOM 0 HG13 ILE A 46 1.863 -0.715 1.713 1.00 0.69 H new ATOM 0 HG21 ILE A 46 2.142 -4.287 0.763 1.00 0.89 H new ATOM 0 HG22 ILE A 46 3.416 -4.694 1.937 1.00 0.89 H new ATOM 0 HG23 ILE A 46 1.772 -4.314 2.504 1.00 0.89 H new ATOM 0 HD11 ILE A 46 0.276 -1.380 -0.054 1.00 1.44 H new ATOM 0 HD12 ILE A 46 1.951 -1.682 -0.575 1.00 1.44 H new ATOM 0 HD13 ILE A 46 0.931 -3.035 -0.032 1.00 1.44 H new ATOM 698 N LYS A 47 4.468 -3.891 4.641 1.00 0.86 N ATOM 699 CA LYS A 47 5.270 -5.070 4.928 1.00 0.93 C ATOM 700 C LYS A 47 4.444 -6.260 4.467 1.00 0.81 C ATOM 701 O LYS A 47 3.262 -6.312 4.790 1.00 1.09 O ATOM 702 CB LYS A 47 5.556 -5.223 6.423 1.00 1.13 C ATOM 703 CG LYS A 47 6.017 -3.920 7.071 1.00 1.06 C ATOM 704 CD LYS A 47 6.620 -4.253 8.444 1.00 1.12 C ATOM 705 CE LYS A 47 7.218 -3.028 9.149 1.00 1.35 C ATOM 706 NZ LYS A 47 6.231 -1.947 9.329 1.00 2.95 N ATOM 0 H LYS A 47 3.701 -3.770 5.302 1.00 0.86 H new ATOM 0 HA LYS A 47 6.233 -4.993 4.423 1.00 0.93 H new ATOM 0 HB2 LYS A 47 4.656 -5.576 6.927 1.00 1.13 H new ATOM 0 HB3 LYS A 47 6.321 -5.986 6.566 1.00 1.13 H new ATOM 0 HG2 LYS A 47 6.756 -3.423 6.442 1.00 1.06 H new ATOM 0 HG3 LYS A 47 5.178 -3.233 7.181 1.00 1.06 H new ATOM 0 HD2 LYS A 47 5.848 -4.689 9.078 1.00 1.12 H new ATOM 0 HD3 LYS A 47 7.396 -5.009 8.320 1.00 1.12 H new ATOM 0 HE2 LYS A 47 7.608 -3.326 10.122 1.00 1.35 H new ATOM 0 HE3 LYS A 47 8.061 -2.654 8.569 1.00 1.35 H new ATOM 0 HZ1 LYS A 47 6.501 -1.363 10.146 1.00 2.95 H new ATOM 0 HZ2 LYS A 47 6.204 -1.356 8.474 1.00 2.95 H new ATOM 0 HZ3 LYS A 47 5.291 -2.359 9.494 1.00 2.95 H new ATOM 720 N TYR A 48 5.023 -7.189 3.716 1.00 0.67 N ATOM 721 CA TYR A 48 4.316 -8.255 3.035 1.00 0.54 C ATOM 722 C TYR A 48 5.309 -9.348 2.641 1.00 0.48 C ATOM 723 O TYR A 48 6.503 -9.081 2.547 1.00 0.63 O ATOM 724 CB TYR A 48 3.609 -7.706 1.790 1.00 0.62 C ATOM 725 CG TYR A 48 4.520 -7.145 0.714 1.00 0.68 C ATOM 726 CD1 TYR A 48 5.163 -5.907 0.898 1.00 2.12 C ATOM 727 CD2 TYR A 48 4.630 -7.805 -0.522 1.00 1.73 C ATOM 728 CE1 TYR A 48 5.807 -5.282 -0.177 1.00 2.19 C ATOM 729 CE2 TYR A 48 5.267 -7.174 -1.604 1.00 1.78 C ATOM 730 CZ TYR A 48 5.840 -5.907 -1.433 1.00 1.02 C ATOM 731 OH TYR A 48 6.403 -5.273 -2.495 1.00 1.37 O ATOM 0 H TYR A 48 6.031 -7.218 3.562 1.00 0.67 H new ATOM 0 HA TYR A 48 3.564 -8.676 3.702 1.00 0.54 H new ATOM 0 HB2 TYR A 48 3.009 -8.504 1.353 1.00 0.62 H new ATOM 0 HB3 TYR A 48 2.919 -6.922 2.102 1.00 0.62 H new ATOM 0 HD1 TYR A 48 5.160 -5.438 1.871 1.00 2.12 H new ATOM 0 HD2 TYR A 48 4.224 -8.799 -0.640 1.00 1.73 H new ATOM 0 HE1 TYR A 48 6.278 -4.320 -0.040 1.00 2.19 H new ATOM 0 HE2 TYR A 48 5.315 -7.665 -2.565 1.00 1.78 H new ATOM 0 HH TYR A 48 7.039 -5.875 -2.936 1.00 1.37 H new ATOM 741 N ASP A 49 4.817 -10.556 2.368 1.00 0.54 N ATOM 742 CA ASP A 49 5.608 -11.652 1.833 1.00 0.64 C ATOM 743 C ASP A 49 5.706 -11.450 0.315 1.00 0.60 C ATOM 744 O ASP A 49 4.718 -11.678 -0.386 1.00 0.69 O ATOM 745 CB ASP A 49 4.903 -12.972 2.155 1.00 0.92 C ATOM 746 CG ASP A 49 4.777 -13.258 3.645 1.00 2.23 C ATOM 747 OD1 ASP A 49 5.822 -13.553 4.264 1.00 2.93 O ATOM 748 OD2 ASP A 49 3.626 -13.215 4.130 1.00 3.65 O ATOM 0 H ASP A 49 3.838 -10.800 2.517 1.00 0.54 H new ATOM 0 HA ASP A 49 6.607 -11.677 2.269 1.00 0.64 H new ATOM 0 HB2 ASP A 49 3.907 -12.958 1.713 1.00 0.92 H new ATOM 0 HB3 ASP A 49 5.450 -13.789 1.683 1.00 0.92 H new ATOM 753 N PRO A 50 6.847 -10.996 -0.230 1.00 0.62 N ATOM 754 CA PRO A 50 6.919 -10.511 -1.601 1.00 0.68 C ATOM 755 C PRO A 50 6.565 -11.600 -2.610 1.00 0.91 C ATOM 756 O PRO A 50 5.811 -11.356 -3.549 1.00 1.45 O ATOM 757 CB PRO A 50 8.344 -9.976 -1.781 1.00 0.78 C ATOM 758 CG PRO A 50 9.154 -10.723 -0.721 1.00 0.94 C ATOM 759 CD PRO A 50 8.146 -10.902 0.414 1.00 0.84 C ATOM 0 HA PRO A 50 6.188 -9.724 -1.785 1.00 0.68 H new ATOM 0 HB2 PRO A 50 8.721 -10.173 -2.784 1.00 0.78 H new ATOM 0 HB3 PRO A 50 8.388 -8.897 -1.631 1.00 0.78 H new ATOM 0 HG2 PRO A 50 9.519 -11.681 -1.092 1.00 0.94 H new ATOM 0 HG3 PRO A 50 10.025 -10.152 -0.401 1.00 0.94 H new ATOM 0 HD2 PRO A 50 8.363 -11.800 0.993 1.00 0.84 H new ATOM 0 HD3 PRO A 50 8.181 -10.060 1.106 1.00 0.84 H new ATOM 767 N GLU A 51 7.121 -12.793 -2.399 1.00 0.91 N ATOM 768 CA GLU A 51 7.010 -13.938 -3.283 1.00 1.17 C ATOM 769 C GLU A 51 5.557 -14.292 -3.623 1.00 1.36 C ATOM 770 O GLU A 51 5.270 -14.655 -4.762 1.00 2.00 O ATOM 771 CB GLU A 51 7.774 -15.125 -2.670 1.00 1.35 C ATOM 772 CG GLU A 51 7.471 -15.391 -1.185 1.00 2.74 C ATOM 773 CD GLU A 51 8.172 -16.655 -0.709 1.00 3.14 C ATOM 774 OE1 GLU A 51 9.389 -16.563 -0.446 1.00 2.83 O ATOM 775 OE2 GLU A 51 7.473 -17.686 -0.605 1.00 4.41 O ATOM 0 H GLU A 51 7.683 -12.989 -1.571 1.00 0.91 H new ATOM 0 HA GLU A 51 7.465 -13.679 -4.239 1.00 1.17 H new ATOM 0 HB2 GLU A 51 7.539 -16.024 -3.241 1.00 1.35 H new ATOM 0 HB3 GLU A 51 8.844 -14.947 -2.782 1.00 1.35 H new ATOM 0 HG2 GLU A 51 7.796 -14.541 -0.585 1.00 2.74 H new ATOM 0 HG3 GLU A 51 6.395 -15.490 -1.041 1.00 2.74 H new ATOM 782 N ILE A 52 4.652 -14.229 -2.642 1.00 1.00 N ATOM 783 CA ILE A 52 3.309 -14.784 -2.792 1.00 1.07 C ATOM 784 C ILE A 52 2.298 -13.803 -3.383 1.00 1.13 C ATOM 785 O ILE A 52 1.521 -14.189 -4.251 1.00 1.48 O ATOM 786 CB ILE A 52 2.794 -15.427 -1.493 1.00 0.97 C ATOM 787 CG1 ILE A 52 3.040 -14.576 -0.238 1.00 0.74 C ATOM 788 CG2 ILE A 52 3.387 -16.838 -1.342 1.00 1.20 C ATOM 789 CD1 ILE A 52 2.304 -15.159 0.977 1.00 0.81 C ATOM 0 H ILE A 52 4.828 -13.798 -1.735 1.00 1.00 H new ATOM 0 HA ILE A 52 3.411 -15.580 -3.530 1.00 1.07 H new ATOM 0 HB ILE A 52 1.710 -15.494 -1.580 1.00 0.97 H new ATOM 0 HG12 ILE A 52 4.109 -14.528 -0.031 1.00 0.74 H new ATOM 0 HG13 ILE A 52 2.703 -13.555 -0.416 1.00 0.74 H new ATOM 0 HG21 ILE A 52 3.020 -17.290 -0.421 1.00 1.20 H new ATOM 0 HG22 ILE A 52 3.087 -17.451 -2.192 1.00 1.20 H new ATOM 0 HG23 ILE A 52 4.475 -16.774 -1.306 1.00 1.20 H new ATOM 0 HD11 ILE A 52 2.496 -14.537 1.851 1.00 0.81 H new ATOM 0 HD12 ILE A 52 1.233 -15.183 0.776 1.00 0.81 H new ATOM 0 HD13 ILE A 52 2.660 -16.171 1.167 1.00 0.81 H new ATOM 801 N ILE A 53 2.246 -12.571 -2.875 1.00 0.97 N ATOM 802 CA ILE A 53 1.281 -11.582 -3.359 1.00 1.01 C ATOM 803 C ILE A 53 1.799 -10.870 -4.607 1.00 0.95 C ATOM 804 O ILE A 53 1.127 -10.883 -5.633 1.00 1.22 O ATOM 805 CB ILE A 53 0.795 -10.623 -2.256 1.00 1.12 C ATOM 806 CG1 ILE A 53 -0.122 -9.564 -2.892 1.00 1.26 C ATOM 807 CG2 ILE A 53 1.917 -9.943 -1.465 1.00 1.04 C ATOM 808 CD1 ILE A 53 -0.946 -8.808 -1.853 1.00 1.67 C ATOM 0 H ILE A 53 2.858 -12.235 -2.131 1.00 0.97 H new ATOM 0 HA ILE A 53 0.385 -12.124 -3.660 1.00 1.01 H new ATOM 0 HB ILE A 53 0.258 -11.229 -1.527 1.00 1.12 H new ATOM 0 HG12 ILE A 53 0.483 -8.855 -3.457 1.00 1.26 H new ATOM 0 HG13 ILE A 53 -0.793 -10.048 -3.602 1.00 1.26 H new ATOM 0 HG21 ILE A 53 1.484 -9.286 -0.710 1.00 1.04 H new ATOM 0 HG22 ILE A 53 2.530 -10.701 -0.978 1.00 1.04 H new ATOM 0 HG23 ILE A 53 2.537 -9.357 -2.143 1.00 1.04 H new ATOM 0 HD11 ILE A 53 -1.576 -8.073 -2.353 1.00 1.67 H new ATOM 0 HD12 ILE A 53 -1.574 -9.511 -1.305 1.00 1.67 H new ATOM 0 HD13 ILE A 53 -0.277 -8.300 -1.158 1.00 1.67 H new ATOM 820 N GLY A 54 2.973 -10.249 -4.510 1.00 0.92 N ATOM 821 CA GLY A 54 3.616 -9.550 -5.610 1.00 1.06 C ATOM 822 C GLY A 54 3.502 -8.020 -5.481 1.00 0.83 C ATOM 823 O GLY A 54 2.431 -7.490 -5.176 1.00 0.95 O ATOM 0 H GLY A 54 3.511 -10.220 -3.644 1.00 0.92 H new ATOM 0 HA2 GLY A 54 4.668 -9.831 -5.650 1.00 1.06 H new ATOM 0 HA3 GLY A 54 3.166 -9.867 -6.551 1.00 1.06 H new ATOM 827 N PRO A 55 4.606 -7.283 -5.714 1.00 0.67 N ATOM 828 CA PRO A 55 4.633 -5.825 -5.658 1.00 0.73 C ATOM 829 C PRO A 55 3.710 -5.217 -6.716 1.00 0.88 C ATOM 830 O PRO A 55 2.955 -4.285 -6.437 1.00 0.90 O ATOM 831 CB PRO A 55 6.095 -5.426 -5.897 1.00 0.82 C ATOM 832 CG PRO A 55 6.713 -6.628 -6.609 1.00 0.76 C ATOM 833 CD PRO A 55 5.915 -7.812 -6.063 1.00 0.69 C ATOM 0 HA PRO A 55 4.274 -5.455 -4.698 1.00 0.73 H new ATOM 0 HB2 PRO A 55 6.165 -4.525 -6.507 1.00 0.82 H new ATOM 0 HB3 PRO A 55 6.607 -5.216 -4.958 1.00 0.82 H new ATOM 0 HG2 PRO A 55 6.619 -6.545 -7.692 1.00 0.76 H new ATOM 0 HG3 PRO A 55 7.776 -6.723 -6.387 1.00 0.76 H new ATOM 0 HD2 PRO A 55 5.831 -8.603 -6.808 1.00 0.69 H new ATOM 0 HD3 PRO A 55 6.406 -8.246 -5.192 1.00 0.69 H new ATOM 841 N ARG A 56 3.781 -5.746 -7.943 1.00 1.02 N ATOM 842 CA ARG A 56 2.922 -5.327 -9.038 1.00 1.15 C ATOM 843 C ARG A 56 1.460 -5.420 -8.604 1.00 1.07 C ATOM 844 O ARG A 56 0.699 -4.471 -8.761 1.00 1.00 O ATOM 845 CB ARG A 56 3.188 -6.203 -10.274 1.00 1.34 C ATOM 846 CG ARG A 56 2.249 -5.796 -11.416 1.00 2.24 C ATOM 847 CD ARG A 56 2.373 -6.697 -12.645 1.00 2.62 C ATOM 848 NE ARG A 56 1.248 -6.408 -13.542 1.00 4.17 N ATOM 849 CZ ARG A 56 0.778 -7.177 -14.530 1.00 5.42 C ATOM 850 NH1 ARG A 56 1.481 -8.229 -14.962 1.00 5.52 N ATOM 851 NH2 ARG A 56 -0.408 -6.865 -15.056 1.00 7.08 N ATOM 0 H ARG A 56 4.442 -6.480 -8.198 1.00 1.02 H new ATOM 0 HA ARG A 56 3.139 -4.292 -9.302 1.00 1.15 H new ATOM 0 HB2 ARG A 56 4.226 -6.096 -10.590 1.00 1.34 H new ATOM 0 HB3 ARG A 56 3.037 -7.253 -10.025 1.00 1.34 H new ATOM 0 HG2 ARG A 56 1.220 -5.820 -11.058 1.00 2.24 H new ATOM 0 HG3 ARG A 56 2.462 -4.767 -11.704 1.00 2.24 H new ATOM 0 HD2 ARG A 56 3.320 -6.518 -13.154 1.00 2.62 H new ATOM 0 HD3 ARG A 56 2.364 -7.746 -12.350 1.00 2.62 H new ATOM 0 HE ARG A 56 0.770 -5.519 -13.395 1.00 4.17 H new ATOM 0 HH11 ARG A 56 2.382 -8.449 -14.538 1.00 5.52 H new ATOM 0 HH12 ARG A 56 1.116 -8.811 -15.716 1.00 5.52 H new ATOM 0 HH21 ARG A 56 -0.927 -6.061 -14.703 1.00 7.08 H new ATOM 0 HH22 ARG A 56 -0.796 -7.431 -15.811 1.00 7.08 H new ATOM 865 N ASP A 57 1.069 -6.583 -8.095 1.00 1.11 N ATOM 866 CA ASP A 57 -0.288 -6.934 -7.717 1.00 1.10 C ATOM 867 C ASP A 57 -0.811 -5.945 -6.674 1.00 0.80 C ATOM 868 O ASP A 57 -1.907 -5.398 -6.805 1.00 0.63 O ATOM 869 CB ASP A 57 -0.262 -8.386 -7.219 1.00 1.39 C ATOM 870 CG ASP A 57 0.379 -9.300 -8.262 1.00 3.74 C ATOM 871 OD1 ASP A 57 1.609 -9.133 -8.460 1.00 5.32 O ATOM 872 OD2 ASP A 57 -0.372 -10.063 -8.904 1.00 4.53 O ATOM 0 H ASP A 57 1.728 -7.344 -7.928 1.00 1.11 H new ATOM 0 HA ASP A 57 -0.977 -6.869 -8.559 1.00 1.10 H new ATOM 0 HB2 ASP A 57 0.295 -8.446 -6.284 1.00 1.39 H new ATOM 0 HB3 ASP A 57 -1.277 -8.722 -7.008 1.00 1.39 H new ATOM 877 N ILE A 58 0.009 -5.660 -5.661 1.00 0.79 N ATOM 878 CA ILE A 58 -0.246 -4.573 -4.723 1.00 0.69 C ATOM 879 C ILE A 58 -0.501 -3.263 -5.469 1.00 0.58 C ATOM 880 O ILE A 58 -1.577 -2.683 -5.330 1.00 0.53 O ATOM 881 CB ILE A 58 0.900 -4.514 -3.700 1.00 0.75 C ATOM 882 CG1 ILE A 58 0.687 -5.654 -2.688 1.00 0.74 C ATOM 883 CG2 ILE A 58 0.988 -3.164 -2.978 1.00 0.80 C ATOM 884 CD1 ILE A 58 1.970 -6.044 -1.955 1.00 0.96 C ATOM 0 H ILE A 58 0.867 -6.178 -5.470 1.00 0.79 H new ATOM 0 HA ILE A 58 -1.160 -4.755 -4.158 1.00 0.69 H new ATOM 0 HB ILE A 58 1.846 -4.630 -4.230 1.00 0.75 H new ATOM 0 HG12 ILE A 58 -0.064 -5.351 -1.959 1.00 0.74 H new ATOM 0 HG13 ILE A 58 0.292 -6.526 -3.209 1.00 0.74 H new ATOM 0 HG21 ILE A 58 1.816 -3.184 -2.269 1.00 0.80 H new ATOM 0 HG22 ILE A 58 1.154 -2.371 -3.708 1.00 0.80 H new ATOM 0 HG23 ILE A 58 0.057 -2.976 -2.444 1.00 0.80 H new ATOM 0 HD11 ILE A 58 1.758 -6.852 -1.255 1.00 0.96 H new ATOM 0 HD12 ILE A 58 2.715 -6.376 -2.678 1.00 0.96 H new ATOM 0 HD13 ILE A 58 2.353 -5.182 -1.409 1.00 0.96 H new ATOM 896 N ILE A 59 0.455 -2.805 -6.279 1.00 0.61 N ATOM 897 CA ILE A 59 0.291 -1.583 -7.060 1.00 0.60 C ATOM 898 C ILE A 59 -1.035 -1.598 -7.846 1.00 0.53 C ATOM 899 O ILE A 59 -1.773 -0.615 -7.818 1.00 0.56 O ATOM 900 CB ILE A 59 1.565 -1.339 -7.901 1.00 0.74 C ATOM 901 CG1 ILE A 59 2.609 -0.616 -7.033 1.00 1.19 C ATOM 902 CG2 ILE A 59 1.292 -0.587 -9.211 1.00 1.09 C ATOM 903 CD1 ILE A 59 4.032 -0.734 -7.588 1.00 1.55 C ATOM 0 H ILE A 59 1.355 -3.267 -6.410 1.00 0.61 H new ATOM 0 HA ILE A 59 0.195 -0.716 -6.407 1.00 0.60 H new ATOM 0 HB ILE A 59 1.956 -2.309 -8.209 1.00 0.74 H new ATOM 0 HG12 ILE A 59 2.342 0.438 -6.954 1.00 1.19 H new ATOM 0 HG13 ILE A 59 2.583 -1.028 -6.024 1.00 1.19 H new ATOM 0 HG21 ILE A 59 2.228 -0.449 -9.753 1.00 1.09 H new ATOM 0 HG22 ILE A 59 0.599 -1.164 -9.824 1.00 1.09 H new ATOM 0 HG23 ILE A 59 0.855 0.386 -8.988 1.00 1.09 H new ATOM 0 HD11 ILE A 59 4.723 -0.204 -6.933 1.00 1.55 H new ATOM 0 HD12 ILE A 59 4.316 -1.785 -7.641 1.00 1.55 H new ATOM 0 HD13 ILE A 59 4.071 -0.297 -8.586 1.00 1.55 H new ATOM 915 N HIS A 60 -1.388 -2.717 -8.482 1.00 0.47 N ATOM 916 CA HIS A 60 -2.647 -2.872 -9.204 1.00 0.50 C ATOM 917 C HIS A 60 -3.849 -2.763 -8.264 1.00 0.45 C ATOM 918 O HIS A 60 -4.884 -2.219 -8.643 1.00 0.56 O ATOM 919 CB HIS A 60 -2.690 -4.196 -9.981 1.00 0.61 C ATOM 920 CG HIS A 60 -1.962 -4.180 -11.302 1.00 1.07 C ATOM 921 ND1 HIS A 60 -1.919 -3.132 -12.197 1.00 1.97 N ATOM 922 CD2 HIS A 60 -1.431 -5.275 -11.932 1.00 1.69 C ATOM 923 CE1 HIS A 60 -1.347 -3.580 -13.326 1.00 2.36 C ATOM 924 NE2 HIS A 60 -1.033 -4.886 -13.220 1.00 2.20 N ATOM 0 H HIS A 60 -0.799 -3.549 -8.509 1.00 0.47 H new ATOM 0 HA HIS A 60 -2.705 -2.055 -9.924 1.00 0.50 H new ATOM 0 HB2 HIS A 60 -2.263 -4.981 -9.357 1.00 0.61 H new ATOM 0 HB3 HIS A 60 -3.732 -4.462 -10.160 1.00 0.61 H new ATOM 0 HD1 HIS A 60 -2.261 -2.185 -12.031 1.00 1.97 H new ATOM 0 HD2 HIS A 60 -1.336 -6.265 -11.511 1.00 1.69 H new ATOM 0 HE1 HIS A 60 -1.163 -2.975 -14.201 1.00 2.36 H new ATOM 932 N THR A 61 -3.743 -3.269 -7.036 1.00 0.43 N ATOM 933 CA THR A 61 -4.807 -3.107 -6.054 1.00 0.49 C ATOM 934 C THR A 61 -5.002 -1.613 -5.760 1.00 0.40 C ATOM 935 O THR A 61 -6.119 -1.098 -5.833 1.00 0.46 O ATOM 936 CB THR A 61 -4.502 -3.937 -4.796 1.00 0.63 C ATOM 937 OG1 THR A 61 -4.174 -5.261 -5.170 1.00 0.91 O ATOM 938 CG2 THR A 61 -5.713 -3.997 -3.856 1.00 0.72 C ATOM 0 H THR A 61 -2.934 -3.792 -6.701 1.00 0.43 H new ATOM 0 HA THR A 61 -5.750 -3.486 -6.449 1.00 0.49 H new ATOM 0 HB THR A 61 -3.670 -3.458 -4.279 1.00 0.63 H new ATOM 0 HG1 THR A 61 -3.295 -5.270 -5.603 1.00 0.91 H new ATOM 0 HG21 THR A 61 -5.462 -4.591 -2.977 1.00 0.72 H new ATOM 0 HG22 THR A 61 -5.983 -2.988 -3.546 1.00 0.72 H new ATOM 0 HG23 THR A 61 -6.555 -4.455 -4.376 1.00 0.72 H new ATOM 946 N ILE A 62 -3.916 -0.900 -5.459 1.00 0.38 N ATOM 947 CA ILE A 62 -3.970 0.531 -5.173 1.00 0.48 C ATOM 948 C ILE A 62 -4.535 1.319 -6.367 1.00 0.53 C ATOM 949 O ILE A 62 -5.401 2.181 -6.199 1.00 0.61 O ATOM 950 CB ILE A 62 -2.579 1.031 -4.750 1.00 0.81 C ATOM 951 CG1 ILE A 62 -1.956 0.231 -3.593 1.00 1.08 C ATOM 952 CG2 ILE A 62 -2.653 2.507 -4.356 1.00 0.94 C ATOM 953 CD1 ILE A 62 -2.839 0.150 -2.351 1.00 1.32 C ATOM 0 H ILE A 62 -2.978 -1.298 -5.407 1.00 0.38 H new ATOM 0 HA ILE A 62 -4.655 0.701 -4.342 1.00 0.48 H new ATOM 0 HB ILE A 62 -1.933 0.890 -5.616 1.00 0.81 H new ATOM 0 HG12 ILE A 62 -1.739 -0.780 -3.939 1.00 1.08 H new ATOM 0 HG13 ILE A 62 -1.004 0.686 -3.321 1.00 1.08 H new ATOM 0 HG21 ILE A 62 -1.664 2.854 -4.058 1.00 0.94 H new ATOM 0 HG22 ILE A 62 -3.002 3.093 -5.206 1.00 0.94 H new ATOM 0 HG23 ILE A 62 -3.346 2.627 -3.523 1.00 0.94 H new ATOM 0 HD11 ILE A 62 -2.331 -0.430 -1.580 1.00 1.32 H new ATOM 0 HD12 ILE A 62 -3.036 1.155 -1.978 1.00 1.32 H new ATOM 0 HD13 ILE A 62 -3.782 -0.334 -2.606 1.00 1.32 H new ATOM 965 N GLU A 63 -4.063 0.999 -7.574 1.00 0.60 N ATOM 966 CA GLU A 63 -4.576 1.506 -8.831 1.00 0.78 C ATOM 967 C GLU A 63 -6.092 1.290 -8.890 1.00 0.81 C ATOM 968 O GLU A 63 -6.858 2.232 -9.077 1.00 1.00 O ATOM 969 CB GLU A 63 -3.820 0.771 -9.941 1.00 0.84 C ATOM 970 CG GLU A 63 -4.144 1.267 -11.348 1.00 1.07 C ATOM 971 CD GLU A 63 -3.417 0.466 -12.427 1.00 1.67 C ATOM 972 OE1 GLU A 63 -2.952 -0.655 -12.104 1.00 2.71 O ATOM 973 OE2 GLU A 63 -3.348 0.979 -13.567 1.00 2.55 O ATOM 0 H GLU A 63 -3.283 0.354 -7.698 1.00 0.60 H new ATOM 0 HA GLU A 63 -4.420 2.579 -8.946 1.00 0.78 H new ATOM 0 HB2 GLU A 63 -2.749 0.876 -9.768 1.00 0.84 H new ATOM 0 HB3 GLU A 63 -4.050 -0.293 -9.880 1.00 0.84 H new ATOM 0 HG2 GLU A 63 -5.219 1.204 -11.514 1.00 1.07 H new ATOM 0 HG3 GLU A 63 -3.870 2.319 -11.432 1.00 1.07 H new ATOM 980 N SER A 64 -6.523 0.046 -8.677 1.00 0.73 N ATOM 981 CA SER A 64 -7.927 -0.350 -8.676 1.00 0.88 C ATOM 982 C SER A 64 -8.754 0.454 -7.662 1.00 0.72 C ATOM 983 O SER A 64 -9.876 0.853 -7.970 1.00 0.80 O ATOM 984 CB SER A 64 -8.044 -1.863 -8.461 1.00 1.02 C ATOM 985 OG SER A 64 -9.381 -2.303 -8.609 1.00 1.50 O ATOM 0 H SER A 64 -5.888 -0.731 -8.496 1.00 0.73 H new ATOM 0 HA SER A 64 -8.351 -0.115 -9.652 1.00 0.88 H new ATOM 0 HB2 SER A 64 -7.407 -2.384 -9.175 1.00 1.02 H new ATOM 0 HB3 SER A 64 -7.683 -2.120 -7.465 1.00 1.02 H new ATOM 0 HG SER A 64 -9.424 -3.272 -8.468 1.00 1.50 H new ATOM 991 N LEU A 65 -8.207 0.736 -6.472 1.00 0.53 N ATOM 992 CA LEU A 65 -8.862 1.616 -5.498 1.00 0.49 C ATOM 993 C LEU A 65 -9.102 3.031 -6.049 1.00 0.69 C ATOM 994 O LEU A 65 -9.906 3.770 -5.483 1.00 0.80 O ATOM 995 CB LEU A 65 -8.069 1.682 -4.178 1.00 0.66 C ATOM 996 CG LEU A 65 -8.592 0.712 -3.107 1.00 0.92 C ATOM 997 CD1 LEU A 65 -8.415 -0.746 -3.522 1.00 1.91 C ATOM 998 CD2 LEU A 65 -7.838 0.934 -1.792 1.00 2.38 C ATOM 0 H LEU A 65 -7.309 0.365 -6.161 1.00 0.53 H new ATOM 0 HA LEU A 65 -9.838 1.175 -5.297 1.00 0.49 H new ATOM 0 HB2 LEU A 65 -7.021 1.459 -4.380 1.00 0.66 H new ATOM 0 HB3 LEU A 65 -8.109 2.699 -3.788 1.00 0.66 H new ATOM 0 HG LEU A 65 -9.656 0.913 -2.983 1.00 0.92 H new ATOM 0 HD11 LEU A 65 -8.798 -1.397 -2.736 1.00 1.91 H new ATOM 0 HD12 LEU A 65 -8.964 -0.931 -4.446 1.00 1.91 H new ATOM 0 HD13 LEU A 65 -7.357 -0.953 -3.681 1.00 1.91 H new ATOM 0 HD21 LEU A 65 -8.213 0.244 -1.037 1.00 2.38 H new ATOM 0 HD22 LEU A 65 -6.774 0.758 -1.949 1.00 2.38 H new ATOM 0 HD23 LEU A 65 -7.990 1.959 -1.454 1.00 2.38 H new ATOM 1010 N GLY A 66 -8.420 3.416 -7.130 1.00 0.93 N ATOM 1011 CA GLY A 66 -8.553 4.718 -7.763 1.00 1.10 C ATOM 1012 C GLY A 66 -7.527 5.696 -7.205 1.00 1.10 C ATOM 1013 O GLY A 66 -7.776 6.901 -7.174 1.00 1.46 O ATOM 0 H GLY A 66 -7.744 2.811 -7.597 1.00 0.93 H new ATOM 0 HA2 GLY A 66 -8.420 4.619 -8.840 1.00 1.10 H new ATOM 0 HA3 GLY A 66 -9.559 5.106 -7.600 1.00 1.10 H new ATOM 1017 N PHE A 67 -6.374 5.183 -6.767 1.00 0.84 N ATOM 1018 CA PHE A 67 -5.263 5.967 -6.253 1.00 0.82 C ATOM 1019 C PHE A 67 -4.035 5.701 -7.119 1.00 0.78 C ATOM 1020 O PHE A 67 -3.979 4.666 -7.774 1.00 0.86 O ATOM 1021 CB PHE A 67 -4.985 5.528 -4.817 1.00 0.88 C ATOM 1022 CG PHE A 67 -6.161 5.563 -3.860 1.00 0.91 C ATOM 1023 CD1 PHE A 67 -7.101 6.612 -3.908 1.00 1.91 C ATOM 1024 CD2 PHE A 67 -6.234 4.612 -2.828 1.00 1.65 C ATOM 1025 CE1 PHE A 67 -8.018 6.783 -2.859 1.00 1.79 C ATOM 1026 CE2 PHE A 67 -7.190 4.755 -1.812 1.00 1.61 C ATOM 1027 CZ PHE A 67 -8.034 5.870 -1.794 1.00 0.55 C ATOM 0 H PHE A 67 -6.189 4.180 -6.763 1.00 0.84 H new ATOM 0 HA PHE A 67 -5.499 7.031 -6.273 1.00 0.82 H new ATOM 0 HB2 PHE A 67 -4.594 4.511 -4.841 1.00 0.88 H new ATOM 0 HB3 PHE A 67 -4.197 6.163 -4.412 1.00 0.88 H new ATOM 0 HD1 PHE A 67 -7.116 7.285 -4.753 1.00 1.91 H new ATOM 0 HD2 PHE A 67 -5.555 3.772 -2.817 1.00 1.65 H new ATOM 0 HE1 PHE A 67 -8.708 7.614 -2.872 1.00 1.79 H new ATOM 0 HE2 PHE A 67 -7.275 4.003 -1.042 1.00 1.61 H new ATOM 0 HZ PHE A 67 -8.700 6.029 -0.958 1.00 0.55 H new ATOM 1037 N GLU A 68 -3.054 6.608 -7.110 1.00 0.84 N ATOM 1038 CA GLU A 68 -1.843 6.489 -7.918 1.00 0.77 C ATOM 1039 C GLU A 68 -0.654 6.100 -7.037 1.00 0.69 C ATOM 1040 O GLU A 68 -0.180 6.958 -6.294 1.00 1.01 O ATOM 1041 CB GLU A 68 -1.643 7.784 -8.738 1.00 1.03 C ATOM 1042 CG GLU A 68 -0.194 8.182 -9.084 1.00 1.94 C ATOM 1043 CD GLU A 68 0.653 7.060 -9.675 1.00 3.57 C ATOM 1044 OE1 GLU A 68 0.052 6.071 -10.142 1.00 4.69 O ATOM 1045 OE2 GLU A 68 1.893 7.205 -9.613 1.00 4.55 O ATOM 0 H GLU A 68 -3.081 7.451 -6.536 1.00 0.84 H new ATOM 0 HA GLU A 68 -1.937 5.682 -8.644 1.00 0.77 H new ATOM 0 HB2 GLU A 68 -2.197 7.682 -9.671 1.00 1.03 H new ATOM 0 HB3 GLU A 68 -2.097 8.607 -8.186 1.00 1.03 H new ATOM 0 HG2 GLU A 68 -0.219 9.011 -9.791 1.00 1.94 H new ATOM 0 HG3 GLU A 68 0.293 8.549 -8.180 1.00 1.94 H new ATOM 1052 N PRO A 69 -0.192 4.832 -7.061 1.00 0.54 N ATOM 1053 CA PRO A 69 0.917 4.356 -6.248 1.00 0.58 C ATOM 1054 C PRO A 69 2.264 4.645 -6.911 1.00 0.69 C ATOM 1055 O PRO A 69 2.871 3.765 -7.522 1.00 1.06 O ATOM 1056 CB PRO A 69 0.678 2.856 -6.094 1.00 0.57 C ATOM 1057 CG PRO A 69 0.047 2.477 -7.427 1.00 0.68 C ATOM 1058 CD PRO A 69 -0.784 3.710 -7.784 1.00 0.71 C ATOM 0 HA PRO A 69 0.958 4.861 -5.283 1.00 0.58 H new ATOM 0 HB2 PRO A 69 1.607 2.314 -5.918 1.00 0.57 H new ATOM 0 HB3 PRO A 69 0.017 2.636 -5.256 1.00 0.57 H new ATOM 0 HG2 PRO A 69 0.802 2.267 -8.185 1.00 0.68 H new ATOM 0 HG3 PRO A 69 -0.573 1.585 -7.340 1.00 0.68 H new ATOM 0 HD2 PRO A 69 -0.769 3.890 -8.859 1.00 0.71 H new ATOM 0 HD3 PRO A 69 -1.827 3.571 -7.498 1.00 0.71 H new ATOM 1066 N SER A 70 2.787 5.855 -6.729 1.00 1.04 N ATOM 1067 CA SER A 70 4.120 6.173 -7.201 1.00 1.22 C ATOM 1068 C SER A 70 5.142 5.469 -6.308 1.00 1.11 C ATOM 1069 O SER A 70 5.415 5.889 -5.183 1.00 1.29 O ATOM 1070 CB SER A 70 4.360 7.678 -7.211 1.00 1.39 C ATOM 1071 OG SER A 70 3.223 8.391 -7.660 1.00 2.51 O ATOM 0 H SER A 70 2.307 6.623 -6.260 1.00 1.04 H new ATOM 0 HA SER A 70 4.227 5.823 -8.228 1.00 1.22 H new ATOM 0 HB2 SER A 70 4.624 8.010 -6.207 1.00 1.39 H new ATOM 0 HB3 SER A 70 5.209 7.906 -7.855 1.00 1.39 H new ATOM 0 HG SER A 70 2.985 8.093 -8.563 1.00 2.51 H new ATOM 1077 N LEU A 71 5.721 4.385 -6.808 1.00 1.17 N ATOM 1078 CA LEU A 71 6.798 3.704 -6.108 1.00 1.16 C ATOM 1079 C LEU A 71 8.010 4.636 -6.072 1.00 1.27 C ATOM 1080 O LEU A 71 8.311 5.293 -7.068 1.00 1.93 O ATOM 1081 CB LEU A 71 7.084 2.328 -6.728 1.00 1.55 C ATOM 1082 CG LEU A 71 7.761 2.393 -8.107 1.00 2.49 C ATOM 1083 CD1 LEU A 71 9.280 2.203 -7.994 1.00 2.79 C ATOM 1084 CD2 LEU A 71 7.189 1.308 -9.026 1.00 3.74 C ATOM 0 H LEU A 71 5.461 3.959 -7.698 1.00 1.17 H new ATOM 0 HA LEU A 71 6.514 3.486 -5.078 1.00 1.16 H new ATOM 0 HB2 LEU A 71 7.720 1.760 -6.049 1.00 1.55 H new ATOM 0 HB3 LEU A 71 6.146 1.780 -6.820 1.00 1.55 H new ATOM 0 HG LEU A 71 7.562 3.380 -8.526 1.00 2.49 H new ATOM 0 HD11 LEU A 71 9.728 2.254 -8.986 1.00 2.79 H new ATOM 0 HD12 LEU A 71 9.699 2.989 -7.366 1.00 2.79 H new ATOM 0 HD13 LEU A 71 9.493 1.231 -7.550 1.00 2.79 H new ATOM 0 HD21 LEU A 71 7.675 1.363 -10.000 1.00 3.74 H new ATOM 0 HD22 LEU A 71 7.368 0.327 -8.586 1.00 3.74 H new ATOM 0 HD23 LEU A 71 6.117 1.462 -9.147 1.00 3.74 H new ATOM 1096 N VAL A 72 8.676 4.722 -4.920 1.00 1.34 N ATOM 1097 CA VAL A 72 9.801 5.630 -4.714 1.00 1.73 C ATOM 1098 C VAL A 72 11.097 4.850 -4.513 1.00 1.78 C ATOM 1099 O VAL A 72 12.052 5.053 -5.259 1.00 2.48 O ATOM 1100 CB VAL A 72 9.513 6.643 -3.585 1.00 2.38 C ATOM 1101 CG1 VAL A 72 8.471 7.658 -4.069 1.00 3.65 C ATOM 1102 CG2 VAL A 72 9.021 6.032 -2.263 1.00 3.29 C ATOM 0 H VAL A 72 8.448 4.160 -4.100 1.00 1.34 H new ATOM 0 HA VAL A 72 9.936 6.226 -5.617 1.00 1.73 H new ATOM 0 HB VAL A 72 10.475 7.106 -3.364 1.00 2.38 H new ATOM 0 HG11 VAL A 72 8.265 8.375 -3.274 1.00 3.65 H new ATOM 0 HG12 VAL A 72 8.855 8.185 -4.943 1.00 3.65 H new ATOM 0 HG13 VAL A 72 7.551 7.137 -4.335 1.00 3.65 H new ATOM 0 HG21 VAL A 72 8.848 6.826 -1.537 1.00 3.29 H new ATOM 0 HG22 VAL A 72 8.091 5.490 -2.436 1.00 3.29 H new ATOM 0 HG23 VAL A 72 9.774 5.345 -1.877 1.00 3.29 H new ATOM 1112 N LYS A 73 11.123 3.955 -3.518 1.00 1.80 N ATOM 1113 CA LYS A 73 12.353 3.456 -2.908 1.00 2.51 C ATOM 1114 C LYS A 73 13.068 4.618 -2.196 1.00 2.53 C ATOM 1115 O LYS A 73 12.657 5.770 -2.310 1.00 2.96 O ATOM 1116 CB LYS A 73 13.274 2.746 -3.920 1.00 3.50 C ATOM 1117 CG LYS A 73 12.564 1.676 -4.767 1.00 4.66 C ATOM 1118 CD LYS A 73 13.279 1.461 -6.110 1.00 5.68 C ATOM 1119 CE LYS A 73 14.740 1.018 -5.936 1.00 6.57 C ATOM 1120 NZ LYS A 73 15.419 0.837 -7.236 1.00 7.90 N ATOM 0 H LYS A 73 10.278 3.554 -3.112 1.00 1.80 H new ATOM 0 HA LYS A 73 12.089 2.694 -2.175 1.00 2.51 H new ATOM 0 HB2 LYS A 73 13.709 3.492 -4.585 1.00 3.50 H new ATOM 0 HB3 LYS A 73 14.099 2.280 -3.381 1.00 3.50 H new ATOM 0 HG2 LYS A 73 12.531 0.736 -4.216 1.00 4.66 H new ATOM 0 HG3 LYS A 73 11.532 1.977 -4.946 1.00 4.66 H new ATOM 0 HD2 LYS A 73 12.741 0.709 -6.688 1.00 5.68 H new ATOM 0 HD3 LYS A 73 13.250 2.386 -6.686 1.00 5.68 H new ATOM 0 HE2 LYS A 73 15.277 1.761 -5.346 1.00 6.57 H new ATOM 0 HE3 LYS A 73 14.772 0.083 -5.376 1.00 6.57 H new ATOM 0 HZ1 LYS A 73 16.402 0.538 -7.076 1.00 7.90 H new ATOM 0 HZ2 LYS A 73 14.922 0.110 -7.789 1.00 7.90 H new ATOM 0 HZ3 LYS A 73 15.411 1.736 -7.760 1.00 7.90 H new ATOM 1134 N ILE A 74 14.140 4.311 -1.462 1.00 3.25 N ATOM 1135 CA ILE A 74 14.864 5.277 -0.640 1.00 4.03 C ATOM 1136 C ILE A 74 13.887 5.993 0.308 1.00 4.80 C ATOM 1137 O ILE A 74 13.722 7.210 0.253 1.00 5.24 O ATOM 1138 CB ILE A 74 15.731 6.236 -1.490 1.00 4.42 C ATOM 1139 CG1 ILE A 74 16.549 5.495 -2.570 1.00 5.14 C ATOM 1140 CG2 ILE A 74 16.719 6.992 -0.586 1.00 5.38 C ATOM 1141 CD1 ILE A 74 15.979 5.725 -3.973 1.00 5.73 C ATOM 0 H ILE A 74 14.533 3.371 -1.423 1.00 3.25 H new ATOM 0 HA ILE A 74 15.582 4.744 -0.016 1.00 4.03 H new ATOM 0 HB ILE A 74 15.042 6.921 -1.983 1.00 4.42 H new ATOM 0 HG12 ILE A 74 17.584 5.834 -2.538 1.00 5.14 H new ATOM 0 HG13 ILE A 74 16.557 4.427 -2.351 1.00 5.14 H new ATOM 0 HG21 ILE A 74 17.325 7.665 -1.192 1.00 5.38 H new ATOM 0 HG22 ILE A 74 16.166 7.570 0.154 1.00 5.38 H new ATOM 0 HG23 ILE A 74 17.367 6.278 -0.078 1.00 5.38 H new ATOM 0 HD11 ILE A 74 16.583 5.187 -4.704 1.00 5.73 H new ATOM 0 HD12 ILE A 74 14.952 5.362 -4.013 1.00 5.73 H new ATOM 0 HD13 ILE A 74 15.996 6.790 -4.202 1.00 5.73 H new ATOM 1153 N GLU A 75 13.271 5.198 1.187 1.00 5.95 N ATOM 1154 CA GLU A 75 12.446 5.655 2.295 1.00 7.53 C ATOM 1155 C GLU A 75 11.183 6.379 1.813 1.00 8.04 C ATOM 1156 O GLU A 75 10.822 7.431 2.392 1.00 8.89 O ATOM 1157 CB GLU A 75 13.288 6.469 3.291 1.00 8.22 C ATOM 1158 CG GLU A 75 14.524 5.683 3.765 1.00 8.89 C ATOM 1159 CD GLU A 75 15.344 6.480 4.771 1.00 9.88 C ATOM 1160 OE1 GLU A 75 14.821 6.694 5.887 1.00 10.73 O ATOM 1161 OE2 GLU A 75 16.480 6.852 4.409 1.00 10.13 O ATOM 1162 OXT GLU A 75 10.455 5.807 0.967 1.00 8.21 O ATOM 0 H GLU A 75 13.339 4.181 1.140 1.00 5.95 H new ATOM 0 HA GLU A 75 12.077 4.784 2.837 1.00 7.53 H new ATOM 0 HB2 GLU A 75 13.606 7.400 2.823 1.00 8.22 H new ATOM 0 HB3 GLU A 75 12.675 6.738 4.151 1.00 8.22 H new ATOM 0 HG2 GLU A 75 14.207 4.743 4.217 1.00 8.89 H new ATOM 0 HG3 GLU A 75 15.146 5.430 2.907 1.00 8.89 H new TER 1169 GLU A 75