USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -69:sc= 1.46 USER MOD Set 1.2: A 57 SER OG : rot -41:sc= 0.362 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -171:sc= 1.02 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 140:sc= 0.888 USER MOD Single : A 1 MET CE :methyl -163:sc=-0.00826 (180deg=-0.381) USER MOD Single : A 1 MET N :NH3+ 165:sc= 2.46 (180deg=2.19) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 7 THR OG1 : rot 44:sc= 1.27 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -137:sc= 1.23 (180deg=0.0709) USER MOD Single : A 14 THR OG1 : rot -80:sc= 0.0237 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.328 K(o=0.33,f=-1.4) USER MOD Single : A 27 LYS NZ :NH3+ 131:sc= 0.919 (180deg=0.555) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0301 X(o=-0.03,f=-0.33) USER MOD Single : A 33 LYS NZ :NH3+ 149:sc= 1.29 (180deg=0.987) USER MOD Single : A 40 GLN : amide:sc= -0.0192 K(o=-0.019,f=-2.1!) USER MOD Single : A 41 GLN : amide:sc= 0.259 K(o=0.26,f=-1.9!) USER MOD Single : A 48 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00434) USER MOD Single : A 49 GLN : amide:sc= -0.0223 K(o=-0.022,f=-1.7!) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.653 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -127:sc= 1.15 (180deg=0.468) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.158 -7.532 -4.736 1.00 9.67 N ATOM 2 CA MET A 1 11.194 -8.096 -3.410 1.00 10.38 C ATOM 3 C MET A 1 9.805 -8.234 -2.909 1.00 9.62 C ATOM 4 O MET A 1 8.873 -7.750 -3.589 1.00 9.62 O ATOM 5 CB MET A 1 12.107 -7.225 -2.490 1.00 13.77 C ATOM 6 CG MET A 1 11.841 -5.651 -2.300 1.00 16.29 C ATOM 7 SD MET A 1 10.508 -5.207 -1.148 1.00 17.17 S ATOM 8 CE MET A 1 10.651 -3.448 -1.567 1.00 16.11 C ATOM 0 H1 MET A 1 12.107 -7.197 -4.996 1.00 9.67 H new ATOM 0 H2 MET A 1 10.849 -8.258 -5.414 1.00 9.67 H new ATOM 0 H3 MET A 1 10.491 -6.734 -4.756 1.00 9.67 H new ATOM 0 HA MET A 1 11.633 -9.094 -3.418 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.079 -7.674 -1.497 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.127 -7.333 -2.860 1.00 13.77 H new ATOM 0 HG2 MET A 1 12.764 -5.185 -1.955 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.612 -5.220 -3.275 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.158 -2.850 -0.801 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.704 -3.171 -1.621 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.177 -3.264 -2.531 1.00 16.11 H new ATOM 20 N GLN A 2 9.602 -8.827 -1.723 1.00 9.27 N ATOM 21 CA GLN A 2 8.246 -9.096 -1.266 1.00 9.07 C ATOM 22 C GLN A 2 8.000 -8.270 0.013 1.00 8.72 C ATOM 23 O GLN A 2 8.855 -8.214 0.869 1.00 8.22 O ATOM 24 CB GLN A 2 7.993 -10.598 -1.067 1.00 14.46 C ATOM 25 CG GLN A 2 7.992 -11.272 -2.374 1.00 17.01 C ATOM 26 CD GLN A 2 7.445 -12.691 -2.337 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.274 -12.929 -2.529 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.408 -13.638 -2.142 1.00 19.49 N ATOM 0 H GLN A 2 10.342 -9.119 -1.084 1.00 9.27 H new ATOM 0 HA GLN A 2 7.529 -8.792 -2.028 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.764 -11.026 -0.426 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.038 -10.754 -0.565 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.400 -10.683 -3.075 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.011 -11.296 -2.760 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.376 -13.357 -1.986 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.160 -14.627 -2.152 1.00 19.49 H new ATOM 37 N ILE A 3 6.833 -7.614 0.083 1.00 5.87 N ATOM 38 CA ILE A 3 6.332 -6.962 1.260 1.00 5.07 C ATOM 39 C ILE A 3 4.957 -7.495 1.611 1.00 4.01 C ATOM 40 O ILE A 3 4.071 -7.791 0.854 1.00 4.61 O ATOM 41 CB ILE A 3 6.218 -5.421 1.277 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.219 -4.918 0.204 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.638 -4.947 1.004 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.085 -3.376 0.147 1.00 10.83 C ATOM 0 H ILE A 3 6.204 -7.531 -0.716 1.00 5.87 H new ATOM 0 HA ILE A 3 7.117 -7.200 1.977 1.00 5.07 H new ATOM 0 HB ILE A 3 5.831 -5.035 2.220 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.536 -5.282 -0.773 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.239 -5.351 0.402 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.663 -3.857 0.996 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.302 -5.319 1.784 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.968 -5.325 0.036 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.369 -3.101 -0.627 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.737 -3.005 1.111 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.055 -2.935 -0.083 1.00 10.83 H new ATOM 56 N PHE A 4 4.808 -7.738 2.901 1.00 4.55 N ATOM 57 CA PHE A 4 3.539 -8.150 3.503 1.00 4.68 C ATOM 58 C PHE A 4 2.539 -6.987 3.517 1.00 5.30 C ATOM 59 O PHE A 4 2.980 -5.871 3.828 1.00 5.58 O ATOM 60 CB PHE A 4 3.825 -8.733 4.932 1.00 4.83 C ATOM 61 CG PHE A 4 4.753 -9.906 4.851 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.463 -11.125 4.192 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.965 -9.900 5.565 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.339 -12.227 4.143 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.767 -11.003 5.718 1.00 10.61 C ATOM 66 CZ PHE A 4 6.515 -12.148 4.976 1.00 8.90 C ATOM 0 H PHE A 4 5.570 -7.656 3.574 1.00 4.55 H new ATOM 0 HA PHE A 4 3.073 -8.934 2.907 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.262 -7.960 5.564 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.889 -9.036 5.400 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.509 -11.216 3.695 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.283 -8.973 6.019 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.141 -13.084 3.516 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.592 -10.980 6.414 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.200 -12.982 5.022 1.00 8.90 H new ATOM 76 N VAL A 5 1.279 -7.208 3.234 1.00 4.44 N ATOM 77 CA VAL A 5 0.219 -6.221 3.349 1.00 3.87 C ATOM 78 C VAL A 5 -0.834 -6.857 4.224 1.00 4.93 C ATOM 79 O VAL A 5 -1.466 -7.854 3.923 1.00 6.84 O ATOM 80 CB VAL A 5 -0.343 -5.720 2.088 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.215 -4.590 2.443 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.757 -5.205 1.139 1.00 9.13 C ATOM 0 H VAL A 5 0.945 -8.113 2.904 1.00 4.44 H new ATOM 0 HA VAL A 5 0.639 -5.311 3.778 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.874 -6.523 1.577 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.662 -4.177 1.539 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.003 -4.935 3.112 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.627 -3.819 2.942 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.302 -4.843 0.217 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.300 -4.391 1.619 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.448 -6.016 0.908 1.00 9.13 H new ATOM 92 N LYS A 6 -1.088 -6.220 5.391 1.00 6.04 N ATOM 93 CA LYS A 6 -1.990 -6.679 6.373 1.00 6.12 C ATOM 94 C LYS A 6 -3.125 -5.731 6.530 1.00 6.57 C ATOM 95 O LYS A 6 -3.024 -4.516 6.335 1.00 5.76 O ATOM 96 CB LYS A 6 -1.500 -7.012 7.752 1.00 7.45 C ATOM 97 CG LYS A 6 -0.562 -8.259 7.786 1.00 11.12 C ATOM 98 CD LYS A 6 0.080 -8.547 9.196 1.00 14.54 C ATOM 99 CE LYS A 6 0.898 -9.802 9.295 1.00 18.84 C ATOM 100 NZ LYS A 6 0.049 -10.940 9.391 1.00 20.55 N ATOM 0 H LYS A 6 -0.633 -5.343 5.646 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.255 -7.646 5.945 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.967 -6.153 8.158 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.357 -7.192 8.402 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.130 -9.135 7.472 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.237 -8.119 7.058 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.712 -7.701 9.467 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.719 -8.597 9.935 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.543 -9.894 8.421 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.549 -9.751 10.167 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.620 -11.781 9.611 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.650 -10.789 10.146 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.444 -11.083 8.486 1.00 20.55 H new ATOM 114 N THR A 7 -4.359 -6.226 6.819 1.00 7.41 N ATOM 115 CA THR A 7 -5.528 -5.374 6.853 1.00 7.48 C ATOM 116 C THR A 7 -6.650 -5.972 7.675 1.00 8.75 C ATOM 117 O THR A 7 -6.530 -7.134 8.104 1.00 8.58 O ATOM 118 CB THR A 7 -6.020 -5.116 5.375 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.904 -4.016 5.339 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.773 -6.327 4.789 1.00 9.17 C ATOM 0 H THR A 7 -4.545 -7.207 7.027 1.00 7.41 H new ATOM 0 HA THR A 7 -5.248 -4.435 7.330 1.00 7.48 H new ATOM 0 HB THR A 7 -5.124 -4.927 4.783 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.549 -3.293 5.897 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.091 -6.100 3.771 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.114 -7.195 4.778 1.00 9.17 H new ATOM 0 HG23 THR A 7 -7.648 -6.543 5.403 1.00 9.17 H new ATOM 128 N LEU A 8 -7.719 -5.167 8.040 1.00 9.84 N ATOM 129 CA LEU A 8 -8.619 -5.314 9.216 1.00 14.15 C ATOM 130 C LEU A 8 -9.521 -6.570 9.126 1.00 17.37 C ATOM 131 O LEU A 8 -10.243 -6.911 10.089 1.00 17.01 O ATOM 132 CB LEU A 8 -9.547 -4.080 9.358 1.00 16.63 C ATOM 133 CG LEU A 8 -8.810 -2.733 9.543 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.754 -1.579 9.799 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.644 -2.730 10.534 1.00 18.59 C ATOM 0 H LEU A 8 -7.975 -4.356 7.476 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.961 -5.410 10.080 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.179 -4.014 8.472 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.208 -4.236 10.210 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.338 -2.585 8.572 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.181 -0.660 9.921 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.435 -1.472 8.955 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.327 -1.772 10.706 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.207 -1.732 10.579 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.006 -3.012 11.523 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.887 -3.443 10.208 1.00 18.59 H new ATOM 147 N THR A 9 -9.529 -7.340 8.007 1.00 18.33 N ATOM 148 CA THR A 9 -10.251 -8.553 7.834 1.00 19.24 C ATOM 149 C THR A 9 -9.488 -9.732 8.377 1.00 19.48 C ATOM 150 O THR A 9 -9.937 -10.874 8.328 1.00 23.14 O ATOM 151 CB THR A 9 -10.511 -8.796 6.356 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.381 -9.147 5.585 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.077 -7.512 5.722 1.00 19.70 C ATOM 0 H THR A 9 -8.992 -7.087 7.178 1.00 18.33 H new ATOM 0 HA THR A 9 -11.190 -8.453 8.379 1.00 19.24 H new ATOM 0 HB THR A 9 -11.197 -9.643 6.339 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.651 -9.283 4.653 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.265 -7.682 4.662 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.010 -7.242 6.217 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.357 -6.701 5.838 1.00 19.70 H new ATOM 161 N GLY A 10 -8.221 -9.436 8.843 1.00 19.43 N ATOM 162 CA GLY A 10 -7.392 -10.453 9.405 1.00 18.74 C ATOM 163 C GLY A 10 -6.695 -11.161 8.348 1.00 17.62 C ATOM 164 O GLY A 10 -6.076 -12.213 8.642 1.00 19.74 O ATOM 0 H GLY A 10 -7.802 -8.506 8.821 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.673 -10.009 10.093 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.998 -11.150 9.983 1.00 18.74 H new ATOM 168 N LYS A 11 -6.791 -10.717 7.070 1.00 13.56 N ATOM 169 CA LYS A 11 -6.112 -11.315 5.933 1.00 11.91 C ATOM 170 C LYS A 11 -4.732 -10.758 5.828 1.00 10.18 C ATOM 171 O LYS A 11 -4.506 -9.538 5.976 1.00 9.10 O ATOM 172 CB LYS A 11 -6.841 -11.192 4.594 1.00 13.43 C ATOM 173 CG LYS A 11 -6.361 -12.097 3.474 1.00 16.69 C ATOM 174 CD LYS A 11 -7.337 -11.957 2.290 1.00 17.92 C ATOM 175 CE LYS A 11 -6.959 -12.581 0.937 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.112 -12.789 0.005 1.00 21.93 N ATOM 0 H LYS A 11 -7.362 -9.911 6.813 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.089 -12.386 6.135 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.899 -11.391 4.763 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.760 -10.159 4.256 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.351 -11.822 3.169 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.320 -13.132 3.813 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.290 -12.387 2.596 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.506 -10.893 2.126 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.224 -11.941 0.449 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.476 -13.541 1.117 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.030 -13.722 -0.446 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.003 -12.740 0.539 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.105 -12.049 -0.726 1.00 21.93 H new ATOM 190 N THR A 12 -3.722 -11.596 5.450 1.00 9.63 N ATOM 191 CA THR A 12 -2.400 -11.245 4.976 1.00 9.85 C ATOM 192 C THR A 12 -2.222 -11.583 3.486 1.00 11.66 C ATOM 193 O THR A 12 -2.552 -12.691 3.065 1.00 12.33 O ATOM 194 CB THR A 12 -1.196 -11.863 5.729 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.509 -11.742 7.143 1.00 10.91 O ATOM 196 CG2 THR A 12 0.105 -11.087 5.493 1.00 9.63 C ATOM 0 H THR A 12 -3.848 -12.608 5.481 1.00 9.63 H new ATOM 0 HA THR A 12 -2.375 -10.173 5.169 1.00 9.85 H new ATOM 0 HB THR A 12 -1.047 -12.886 5.384 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.231 -12.557 7.611 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.917 -11.562 6.043 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.340 -11.086 4.429 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.016 -10.060 5.839 1.00 9.63 H new ATOM 204 N ILE A 13 -1.754 -10.549 2.685 1.00 10.42 N ATOM 205 CA ILE A 13 -1.472 -10.752 1.299 1.00 11.84 C ATOM 206 C ILE A 13 -0.071 -10.228 1.057 1.00 10.55 C ATOM 207 O ILE A 13 0.432 -9.430 1.811 1.00 11.92 O ATOM 208 CB ILE A 13 -2.488 -10.102 0.402 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.338 -8.587 0.416 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.935 -10.603 0.644 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.194 -7.904 -0.677 1.00 16.46 C ATOM 0 H ILE A 13 -1.583 -9.600 3.018 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.531 -11.812 1.053 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.275 -10.423 -0.618 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.628 -8.204 1.394 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.290 -8.326 0.270 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.616 -10.092 -0.037 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.983 -11.677 0.466 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.226 -10.392 1.673 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.054 -6.824 -0.627 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.887 -8.265 -1.658 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.246 -8.141 -0.516 1.00 16.46 H new ATOM 223 N THR A 14 0.684 -10.767 0.070 1.00 9.39 N ATOM 224 CA THR A 14 2.068 -10.379 -0.284 1.00 9.63 C ATOM 225 C THR A 14 2.135 -9.718 -1.605 1.00 11.20 C ATOM 226 O THR A 14 1.498 -10.152 -2.588 1.00 11.63 O ATOM 227 CB THR A 14 3.055 -11.563 -0.203 1.00 10.38 C ATOM 228 OG1 THR A 14 2.998 -12.103 1.117 1.00 16.30 O ATOM 229 CG2 THR A 14 4.480 -11.036 -0.444 1.00 11.66 C ATOM 0 H THR A 14 0.329 -11.515 -0.525 1.00 9.39 H new ATOM 0 HA THR A 14 2.380 -9.653 0.467 1.00 9.63 H new ATOM 0 HB THR A 14 2.799 -12.320 -0.944 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.542 -11.554 1.719 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.188 -11.863 -0.389 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.536 -10.575 -1.430 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.728 -10.296 0.317 1.00 11.66 H new ATOM 237 N LEU A 15 2.934 -8.630 -1.719 1.00 8.29 N ATOM 238 CA LEU A 15 3.113 -7.970 -2.981 1.00 9.03 C ATOM 239 C LEU A 15 4.593 -7.955 -3.421 1.00 8.59 C ATOM 240 O LEU A 15 5.496 -7.689 -2.659 1.00 7.79 O ATOM 241 CB LEU A 15 2.603 -6.521 -2.952 1.00 11.08 C ATOM 242 CG LEU A 15 1.147 -6.242 -2.604 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.939 -4.738 -2.558 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.246 -6.890 -3.659 1.00 15.27 C ATOM 0 H LEU A 15 3.450 -8.213 -0.944 1.00 8.29 H new ATOM 0 HA LEU A 15 2.527 -8.546 -3.697 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.219 -5.973 -2.239 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.792 -6.089 -3.935 1.00 11.08 H new ATOM 0 HG LEU A 15 0.894 -6.663 -1.631 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.100 -4.522 -2.310 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.591 -4.304 -1.800 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.177 -4.308 -3.531 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.798 -6.694 -3.416 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.475 -6.472 -4.639 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.419 -7.966 -3.674 1.00 15.27 H new ATOM 256 N GLU A 16 4.805 -8.319 -4.692 1.00 11.04 N ATOM 257 CA GLU A 16 6.099 -8.153 -5.269 1.00 11.50 C ATOM 258 C GLU A 16 6.280 -6.784 -5.818 1.00 10.13 C ATOM 259 O GLU A 16 5.506 -6.249 -6.561 1.00 9.83 O ATOM 260 CB GLU A 16 6.160 -9.066 -6.428 1.00 17.22 C ATOM 261 CG GLU A 16 7.431 -9.037 -7.266 1.00 23.33 C ATOM 262 CD GLU A 16 8.693 -9.415 -6.540 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.723 -10.485 -5.879 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.717 -8.675 -6.651 1.00 28.90 O ATOM 0 H GLU A 16 4.100 -8.720 -5.310 1.00 11.04 H new ATOM 0 HA GLU A 16 6.855 -8.343 -4.507 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.017 -10.084 -6.065 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.318 -8.840 -7.082 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.303 -9.712 -8.112 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.554 -8.034 -7.674 1.00 23.33 H new ATOM 271 N VAL A 17 7.322 -6.060 -5.298 1.00 8.99 N ATOM 272 CA VAL A 17 7.540 -4.622 -5.511 1.00 8.85 C ATOM 273 C VAL A 17 9.008 -4.373 -5.529 1.00 8.04 C ATOM 274 O VAL A 17 9.793 -5.115 -4.888 1.00 8.99 O ATOM 275 CB VAL A 17 6.963 -3.677 -4.378 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.411 -3.588 -4.571 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.179 -4.357 -2.984 1.00 10.54 C ATOM 0 H VAL A 17 8.039 -6.485 -4.710 1.00 8.99 H new ATOM 0 HA VAL A 17 7.021 -4.387 -6.440 1.00 8.85 H new ATOM 0 HB VAL A 17 7.451 -2.704 -4.430 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.985 -2.942 -3.803 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.190 -3.176 -5.555 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.976 -4.584 -4.489 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.784 -3.712 -2.199 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.659 -5.315 -2.962 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.244 -4.518 -2.819 1.00 10.54 H new ATOM 287 N GLU A 18 9.489 -3.362 -6.267 1.00 7.29 N ATOM 288 CA GLU A 18 10.823 -2.928 -6.097 1.00 7.08 C ATOM 289 C GLU A 18 10.734 -1.652 -5.259 1.00 6.45 C ATOM 290 O GLU A 18 9.605 -1.107 -5.059 1.00 5.28 O ATOM 291 CB GLU A 18 11.534 -2.699 -7.464 1.00 10.28 C ATOM 292 CG GLU A 18 11.871 -3.975 -8.322 1.00 12.65 C ATOM 293 CD GLU A 18 12.586 -5.017 -7.450 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.789 -4.686 -7.112 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.011 -6.062 -7.110 1.00 18.17 O ATOM 0 H GLU A 18 8.956 -2.854 -6.973 1.00 7.29 H new ATOM 0 HA GLU A 18 11.432 -3.680 -5.595 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.905 -2.043 -8.066 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.464 -2.163 -7.275 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.955 -4.399 -8.734 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.503 -3.700 -9.167 1.00 12.65 H new ATOM 302 N PRO A 19 11.803 -1.173 -4.588 1.00 7.24 N ATOM 303 CA PRO A 19 11.820 0.021 -3.832 1.00 7.07 C ATOM 304 C PRO A 19 11.446 1.304 -4.575 1.00 6.65 C ATOM 305 O PRO A 19 11.050 2.257 -3.917 1.00 6.37 O ATOM 306 CB PRO A 19 13.231 0.084 -3.252 1.00 7.61 C ATOM 307 CG PRO A 19 13.763 -1.387 -3.247 1.00 8.16 C ATOM 308 CD PRO A 19 13.047 -1.939 -4.442 1.00 7.49 C ATOM 0 HA PRO A 19 11.034 -0.021 -3.078 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.872 0.728 -3.854 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.220 0.498 -2.244 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.847 -1.437 -3.353 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.508 -1.917 -2.329 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.663 -1.848 -5.337 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.834 -2.999 -4.308 1.00 7.49 H new ATOM 316 N SER A 20 11.654 1.246 -5.905 1.00 6.80 N ATOM 317 CA SER A 20 11.394 2.343 -6.867 1.00 6.28 C ATOM 318 C SER A 20 9.933 2.361 -7.178 1.00 8.45 C ATOM 319 O SER A 20 9.544 3.443 -7.682 1.00 7.26 O ATOM 320 CB SER A 20 12.282 2.125 -8.092 1.00 8.57 C ATOM 321 OG SER A 20 12.299 0.717 -8.435 1.00 11.13 O ATOM 0 H SER A 20 12.020 0.408 -6.357 1.00 6.80 H new ATOM 0 HA SER A 20 11.644 3.323 -6.461 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.909 2.710 -8.933 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.295 2.472 -7.886 1.00 8.57 H new ATOM 0 HG SER A 20 12.867 0.579 -9.221 1.00 11.13 H new ATOM 327 N ASP A 21 9.112 1.292 -7.018 1.00 7.50 N ATOM 328 CA ASP A 21 7.706 1.425 -7.364 1.00 7.70 C ATOM 329 C ASP A 21 6.969 2.438 -6.448 1.00 7.08 C ATOM 330 O ASP A 21 7.253 2.665 -5.234 1.00 8.11 O ATOM 331 CB ASP A 21 6.908 0.082 -7.380 1.00 11.00 C ATOM 332 CG ASP A 21 7.353 -0.752 -8.480 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.066 -0.417 -9.644 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.893 -1.882 -8.278 1.00 18.03 O ATOM 0 H ASP A 21 9.396 0.377 -6.668 1.00 7.50 H new ATOM 0 HA ASP A 21 7.729 1.798 -8.388 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.048 -0.444 -6.436 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.842 0.285 -7.477 1.00 11.00 H new ATOM 339 N THR A 22 6.094 3.168 -7.064 1.00 5.37 N ATOM 340 CA THR A 22 5.334 4.227 -6.399 1.00 6.01 C ATOM 341 C THR A 22 4.134 3.654 -5.759 1.00 8.01 C ATOM 342 O THR A 22 3.619 2.534 -6.070 1.00 8.11 O ATOM 343 CB THR A 22 4.797 5.397 -7.233 1.00 8.92 C ATOM 344 OG1 THR A 22 4.110 4.881 -8.372 1.00 10.22 O ATOM 345 CG2 THR A 22 5.937 6.233 -7.873 1.00 9.65 C ATOM 0 H THR A 22 5.871 3.060 -8.053 1.00 5.37 H new ATOM 0 HA THR A 22 6.093 4.639 -5.734 1.00 6.01 H new ATOM 0 HB THR A 22 4.184 5.992 -6.556 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.763 5.624 -8.909 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.508 7.050 -8.453 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.573 6.641 -7.088 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.532 5.596 -8.528 1.00 9.65 H new ATOM 353 N ILE A 23 3.588 4.418 -4.763 1.00 8.32 N ATOM 354 CA ILE A 23 2.409 4.033 -3.966 1.00 9.92 C ATOM 355 C ILE A 23 1.312 3.748 -4.908 1.00 10.01 C ATOM 356 O ILE A 23 0.501 2.836 -4.780 1.00 8.71 O ATOM 357 CB ILE A 23 2.156 5.063 -2.954 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.347 5.288 -2.001 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.908 4.808 -2.166 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.052 4.076 -1.512 1.00 12.30 C ATOM 0 H ILE A 23 3.969 5.327 -4.499 1.00 8.32 H new ATOM 0 HA ILE A 23 2.548 3.120 -3.386 1.00 9.92 H new ATOM 0 HB ILE A 23 2.015 5.980 -3.526 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.074 5.922 -2.509 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.989 5.845 -1.135 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.772 5.603 -1.432 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.051 4.785 -2.839 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.991 3.850 -1.652 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.867 4.371 -0.852 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.352 3.444 -0.965 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.454 3.522 -2.360 1.00 12.30 H new ATOM 372 N GLU A 24 1.272 4.538 -6.002 1.00 9.54 N ATOM 373 CA GLU A 24 0.293 4.464 -7.020 1.00 11.81 C ATOM 374 C GLU A 24 0.294 3.151 -7.804 1.00 11.14 C ATOM 375 O GLU A 24 -0.717 2.468 -7.849 1.00 10.62 O ATOM 376 CB GLU A 24 0.490 5.707 -7.961 1.00 19.24 C ATOM 377 CG GLU A 24 -0.529 5.748 -9.144 1.00 27.76 C ATOM 378 CD GLU A 24 -0.310 6.995 -9.975 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.843 8.096 -9.593 1.00 36.51 O ATOM 380 OE2 GLU A 24 0.324 6.914 -11.100 1.00 34.80 O ATOM 0 H GLU A 24 1.967 5.265 -6.174 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.690 4.482 -6.549 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.392 6.619 -7.373 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.503 5.694 -8.362 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.411 4.861 -9.767 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.548 5.733 -8.757 1.00 27.76 H new ATOM 387 N ASN A 25 1.479 2.566 -8.151 1.00 9.43 N ATOM 388 CA ASN A 25 1.615 1.168 -8.539 1.00 10.96 C ATOM 389 C ASN A 25 1.367 0.075 -7.497 1.00 9.68 C ATOM 390 O ASN A 25 0.756 -0.959 -7.802 1.00 9.33 O ATOM 391 CB ASN A 25 3.042 0.939 -8.980 1.00 16.78 C ATOM 392 CG ASN A 25 3.126 -0.075 -10.131 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.132 -0.643 -10.578 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.351 -0.303 -10.657 1.00 24.70 N ATOM 0 H ASN A 25 2.363 3.075 -8.162 1.00 9.43 H new ATOM 0 HA ASN A 25 0.829 1.061 -9.287 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.481 1.885 -9.296 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.631 0.580 -8.136 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.459 -0.954 -11.435 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.167 0.176 -10.276 1.00 24.70 H new ATOM 401 N VAL A 26 1.689 0.332 -6.185 1.00 6.52 N ATOM 402 CA VAL A 26 1.389 -0.620 -5.100 1.00 5.53 C ATOM 403 C VAL A 26 -0.144 -0.806 -4.998 1.00 4.42 C ATOM 404 O VAL A 26 -0.653 -1.899 -4.830 1.00 3.40 O ATOM 405 CB VAL A 26 1.940 -0.064 -3.746 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.534 -0.962 -2.551 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.443 0.077 -3.836 1.00 8.12 C ATOM 0 H VAL A 26 2.151 1.186 -5.874 1.00 6.52 H new ATOM 0 HA VAL A 26 1.862 -1.579 -5.313 1.00 5.53 H new ATOM 0 HB VAL A 26 1.498 0.916 -3.567 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.935 -0.543 -1.628 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.447 -1.010 -2.485 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.934 -1.965 -2.698 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.829 0.464 -2.893 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.888 -0.897 -4.038 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.696 0.766 -4.642 1.00 8.12 H new ATOM 417 N LYS A 27 -0.823 0.338 -5.118 1.00 2.64 N ATOM 418 CA LYS A 27 -2.274 0.307 -5.049 1.00 4.14 C ATOM 419 C LYS A 27 -2.912 -0.378 -6.209 1.00 5.58 C ATOM 420 O LYS A 27 -3.934 -1.041 -6.120 1.00 4.11 O ATOM 421 CB LYS A 27 -2.920 1.707 -4.739 1.00 3.97 C ATOM 422 CG LYS A 27 -2.679 2.341 -3.384 1.00 7.45 C ATOM 423 CD LYS A 27 -3.623 3.545 -3.177 1.00 9.02 C ATOM 424 CE LYS A 27 -3.378 4.730 -4.103 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.186 5.894 -3.624 1.00 15.47 N ATOM 0 H LYS A 27 -0.407 1.259 -5.258 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.494 -0.316 -4.182 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.569 2.407 -5.497 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.998 1.609 -4.870 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.841 1.604 -2.597 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.642 2.667 -3.307 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.651 3.207 -3.310 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.530 3.885 -2.146 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.319 4.986 -4.115 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.656 4.473 -5.125 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.581 6.738 -3.570 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.968 6.070 -4.287 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.572 5.684 -2.681 1.00 15.47 H new ATOM 439 N ALA A 28 -2.247 -0.182 -7.377 1.00 6.61 N ATOM 440 CA ALA A 28 -2.691 -0.775 -8.676 1.00 7.74 C ATOM 441 C ALA A 28 -2.458 -2.322 -8.558 1.00 9.17 C ATOM 442 O ALA A 28 -3.275 -3.117 -8.993 1.00 11.45 O ATOM 443 CB ALA A 28 -1.731 -0.268 -9.817 1.00 7.68 C ATOM 0 H ALA A 28 -1.400 0.382 -7.451 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.727 -0.512 -8.891 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.043 -0.693 -10.771 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.775 0.820 -9.873 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.710 -0.579 -9.598 1.00 7.68 H new ATOM 449 N LYS A 29 -1.384 -2.795 -7.892 1.00 8.96 N ATOM 450 CA LYS A 29 -1.156 -4.203 -7.588 1.00 7.90 C ATOM 451 C LYS A 29 -2.203 -4.733 -6.535 1.00 6.92 C ATOM 452 O LYS A 29 -2.799 -5.796 -6.684 1.00 6.87 O ATOM 453 CB LYS A 29 0.265 -4.478 -7.023 1.00 10.28 C ATOM 454 CG LYS A 29 1.362 -4.289 -8.084 1.00 14.94 C ATOM 455 CD LYS A 29 2.808 -4.356 -7.572 1.00 19.69 C ATOM 456 CE LYS A 29 3.904 -4.047 -8.630 1.00 22.63 C ATOM 457 NZ LYS A 29 3.892 -4.987 -9.756 1.00 24.98 N ATOM 0 H LYS A 29 -0.641 -2.187 -7.548 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.265 -4.725 -8.538 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.455 -3.809 -6.184 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.309 -5.496 -6.636 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.233 -5.052 -8.852 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.212 -3.323 -8.566 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.916 -3.653 -6.746 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.987 -5.353 -7.168 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.762 -3.034 -9.007 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.883 -4.075 -8.151 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.643 -4.732 -10.429 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.055 -5.952 -9.404 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.970 -4.944 -10.234 1.00 24.98 H new ATOM 471 N ILE A 30 -2.595 -3.984 -5.405 1.00 4.57 N ATOM 472 CA ILE A 30 -3.724 -4.325 -4.518 1.00 5.58 C ATOM 473 C ILE A 30 -5.039 -4.432 -5.282 1.00 7.26 C ATOM 474 O ILE A 30 -5.782 -5.387 -5.040 1.00 9.46 O ATOM 475 CB ILE A 30 -3.882 -3.421 -3.275 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.596 -3.533 -2.471 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.029 -3.985 -2.415 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.471 -2.561 -1.294 1.00 2.00 C ATOM 0 H ILE A 30 -2.109 -3.134 -5.120 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.461 -5.307 -4.126 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.087 -2.389 -3.559 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.513 -4.551 -2.090 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.752 -3.374 -3.143 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.160 -3.363 -1.530 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.951 -3.989 -2.996 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.788 -5.003 -2.110 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.519 -2.723 -0.788 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.516 -1.536 -1.662 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.288 -2.731 -0.593 1.00 2.00 H new ATOM 490 N GLN A 31 -5.341 -3.484 -6.199 1.00 7.06 N ATOM 491 CA GLN A 31 -6.529 -3.484 -7.033 1.00 8.67 C ATOM 492 C GLN A 31 -6.572 -4.724 -7.911 1.00 10.90 C ATOM 493 O GLN A 31 -7.647 -5.370 -7.967 1.00 9.63 O ATOM 494 CB GLN A 31 -6.538 -2.276 -8.042 1.00 9.12 C ATOM 495 CG GLN A 31 -7.850 -2.168 -8.790 1.00 10.76 C ATOM 496 CD GLN A 31 -7.799 -1.026 -9.816 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.826 -0.394 -10.167 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.985 -0.617 -10.352 1.00 14.76 N ATOM 0 H GLN A 31 -4.736 -2.681 -6.371 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.370 -3.432 -6.342 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.354 -1.349 -7.499 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.723 -2.395 -8.756 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.064 -3.109 -9.297 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.663 -1.994 -8.085 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.849 -1.099 -10.105 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.007 0.171 -11.000 1.00 14.76 H new ATOM 507 N ASP A 32 -5.396 -5.128 -8.510 1.00 10.93 N ATOM 508 CA ASP A 32 -5.258 -6.395 -9.229 1.00 14.01 C ATOM 509 C ASP A 32 -5.571 -7.589 -8.433 1.00 14.04 C ATOM 510 O ASP A 32 -6.351 -8.433 -8.944 1.00 13.39 O ATOM 511 CB ASP A 32 -3.787 -6.584 -9.766 1.00 18.01 C ATOM 512 CG ASP A 32 -3.615 -7.655 -10.849 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.430 -7.670 -11.825 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.672 -8.476 -10.827 1.00 25.17 O ATOM 0 H ASP A 32 -4.541 -4.571 -8.493 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.986 -6.317 -10.036 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.438 -5.631 -10.163 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.141 -6.835 -8.925 1.00 18.01 H new ATOM 519 N LYS A 33 -5.122 -7.727 -7.189 1.00 14.22 N ATOM 520 CA LYS A 33 -5.328 -8.905 -6.297 1.00 14.00 C ATOM 521 C LYS A 33 -6.741 -9.022 -5.772 1.00 12.37 C ATOM 522 O LYS A 33 -7.430 -10.019 -5.913 1.00 12.17 O ATOM 523 CB LYS A 33 -4.273 -9.013 -5.087 1.00 18.62 C ATOM 524 CG LYS A 33 -2.845 -9.202 -5.617 1.00 24.00 C ATOM 525 CD LYS A 33 -1.972 -10.022 -4.690 1.00 27.61 C ATOM 526 CE LYS A 33 -0.740 -10.611 -5.330 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.141 -11.485 -4.372 1.00 30.06 N ATOM 0 H LYS A 33 -4.576 -6.994 -6.736 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.143 -9.753 -6.956 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.322 -8.112 -4.476 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.539 -9.850 -4.442 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.887 -9.688 -6.592 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.387 -8.224 -5.768 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.664 -9.393 -3.855 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.570 -10.833 -4.275 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.001 -11.156 -6.237 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.044 -9.824 -5.620 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.338 -12.265 -4.866 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.552 -10.956 -3.805 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.877 -11.871 -3.747 1.00 30.06 H new ATOM 541 N GLU A 34 -7.096 -7.975 -5.051 1.00 10.11 N ATOM 542 CA GLU A 34 -8.250 -7.963 -4.102 1.00 10.07 C ATOM 543 C GLU A 34 -9.451 -7.220 -4.633 1.00 9.32 C ATOM 544 O GLU A 34 -10.481 -7.186 -3.986 1.00 11.61 O ATOM 545 CB GLU A 34 -7.795 -7.433 -2.669 1.00 14.77 C ATOM 546 CG GLU A 34 -7.156 -8.521 -1.834 1.00 18.75 C ATOM 547 CD GLU A 34 -8.224 -9.600 -1.422 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.117 -9.399 -0.565 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.051 -10.756 -1.918 1.00 25.19 O ATOM 0 H GLU A 34 -6.599 -7.085 -5.091 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.581 -8.996 -3.991 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.089 -6.612 -2.794 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.660 -7.032 -2.140 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.351 -8.994 -2.397 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.707 -8.086 -0.941 1.00 18.75 H new ATOM 556 N GLY A 35 -9.387 -6.559 -5.799 1.00 7.22 N ATOM 557 CA GLY A 35 -10.541 -6.026 -6.453 1.00 6.29 C ATOM 558 C GLY A 35 -10.931 -4.683 -5.996 1.00 6.93 C ATOM 559 O GLY A 35 -12.047 -4.271 -6.306 1.00 7.41 O ATOM 0 H GLY A 35 -8.515 -6.390 -6.300 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.352 -5.991 -7.526 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.378 -6.707 -6.299 1.00 6.29 H new ATOM 563 N ILE A 36 -10.103 -4.000 -5.185 1.00 5.86 N ATOM 564 CA ILE A 36 -10.517 -2.856 -4.430 1.00 6.07 C ATOM 565 C ILE A 36 -9.934 -1.656 -5.170 1.00 6.36 C ATOM 566 O ILE A 36 -8.684 -1.599 -5.367 1.00 6.18 O ATOM 567 CB ILE A 36 -9.954 -2.885 -3.028 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.049 -4.291 -2.334 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.621 -1.757 -2.165 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.352 -4.291 -0.919 1.00 9.49 C ATOM 0 H ILE A 36 -9.123 -4.248 -5.050 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.603 -2.823 -4.342 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.885 -2.689 -3.108 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.096 -4.573 -2.224 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.582 -5.043 -2.970 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.212 -1.782 -1.155 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.417 -0.786 -2.615 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.698 -1.919 -2.124 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.439 -5.281 -0.471 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.299 -4.035 -1.032 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.836 -3.557 -0.275 1.00 9.49 H new ATOM 582 N PRO A 37 -10.714 -0.668 -5.625 1.00 8.65 N ATOM 583 CA PRO A 37 -10.208 0.539 -6.318 1.00 9.18 C ATOM 584 C PRO A 37 -9.127 1.375 -5.524 1.00 9.85 C ATOM 585 O PRO A 37 -9.326 1.339 -4.332 1.00 8.51 O ATOM 586 CB PRO A 37 -11.443 1.424 -6.514 1.00 11.42 C ATOM 587 CG PRO A 37 -12.613 0.455 -6.495 1.00 9.27 C ATOM 588 CD PRO A 37 -12.228 -0.589 -5.449 1.00 8.33 C ATOM 0 HA PRO A 37 -9.705 0.223 -7.232 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.529 2.166 -5.720 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.395 1.969 -7.456 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.542 0.960 -6.229 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.767 -0.001 -7.473 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.506 -0.280 -4.442 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.711 -1.549 -5.633 1.00 8.33 H new ATOM 596 N PRO A 38 -8.150 2.070 -6.133 1.00 8.71 N ATOM 597 CA PRO A 38 -7.110 2.772 -5.348 1.00 9.08 C ATOM 598 C PRO A 38 -7.544 4.007 -4.661 1.00 9.28 C ATOM 599 O PRO A 38 -6.740 4.419 -3.884 1.00 6.50 O ATOM 600 CB PRO A 38 -6.125 3.164 -6.407 1.00 10.31 C ATOM 601 CG PRO A 38 -6.373 2.245 -7.576 1.00 10.81 C ATOM 602 CD PRO A 38 -7.859 2.085 -7.593 1.00 12.00 C ATOM 0 HA PRO A 38 -6.758 2.125 -4.545 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.259 4.206 -6.696 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.102 3.063 -6.043 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.006 2.675 -8.508 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.869 1.287 -7.446 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.358 2.907 -8.106 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.171 1.165 -8.087 1.00 12.00 H new ATOM 610 N ASP A 39 -8.748 4.607 -4.959 1.00 11.20 N ATOM 611 CA ASP A 39 -9.386 5.667 -4.246 1.00 14.96 C ATOM 612 C ASP A 39 -10.069 5.157 -2.991 1.00 13.99 C ATOM 613 O ASP A 39 -10.425 5.949 -2.129 1.00 13.75 O ATOM 614 CB ASP A 39 -10.494 6.322 -5.157 1.00 24.16 C ATOM 615 CG ASP A 39 -10.009 7.052 -6.293 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.602 6.452 -7.316 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.038 8.304 -6.157 1.00 34.22 O ATOM 0 H ASP A 39 -9.298 4.310 -5.765 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.617 6.390 -3.974 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.161 5.535 -5.510 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.093 6.995 -4.543 1.00 24.16 H new ATOM 622 N GLN A 40 -10.273 3.803 -2.942 1.00 11.60 N ATOM 623 CA GLN A 40 -11.005 3.089 -1.775 1.00 10.76 C ATOM 624 C GLN A 40 -10.017 2.501 -0.803 1.00 8.01 C ATOM 625 O GLN A 40 -10.435 1.927 0.163 1.00 8.96 O ATOM 626 CB GLN A 40 -11.947 2.014 -2.280 1.00 11.14 C ATOM 627 CG GLN A 40 -13.141 2.714 -2.939 1.00 14.85 C ATOM 628 CD GLN A 40 -14.314 1.690 -3.272 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.230 0.562 -2.795 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.315 2.162 -4.038 1.00 18.16 N ATOM 0 H GLN A 40 -9.956 3.167 -3.674 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.601 3.841 -1.258 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.440 1.367 -2.996 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.281 1.381 -1.458 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.516 3.494 -2.277 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.815 3.204 -3.856 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.284 3.121 -4.384 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.105 1.561 -4.273 1.00 18.16 H new ATOM 639 N GLN A 41 -8.768 2.653 -1.073 1.00 6.52 N ATOM 640 CA GLN A 41 -7.709 2.194 -0.255 1.00 3.87 C ATOM 641 C GLN A 41 -7.004 3.427 0.355 1.00 4.79 C ATOM 642 O GLN A 41 -6.868 4.454 -0.282 1.00 6.34 O ATOM 643 CB GLN A 41 -6.628 1.526 -1.184 1.00 4.20 C ATOM 644 CG GLN A 41 -7.087 0.164 -1.823 1.00 3.20 C ATOM 645 CD GLN A 41 -6.016 -0.266 -2.786 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.891 -0.430 -2.373 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.332 -0.535 -4.063 1.00 7.13 N ATOM 0 H GLN A 41 -8.444 3.127 -1.916 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.095 1.511 0.502 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.370 2.222 -1.983 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.721 1.356 -0.604 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.234 -0.591 -1.051 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.040 0.284 -2.338 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.286 -0.391 -4.394 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.618 -0.884 -4.702 1.00 7.13 H new ATOM 656 N ARG A 42 -6.535 3.274 1.651 1.00 5.73 N ATOM 657 CA ARG A 42 -5.544 4.172 2.282 1.00 6.97 C ATOM 658 C ARG A 42 -4.414 3.126 2.687 1.00 7.15 C ATOM 659 O ARG A 42 -4.738 2.000 3.142 1.00 7.33 O ATOM 660 CB ARG A 42 -6.118 4.820 3.563 1.00 13.23 C ATOM 661 CG ARG A 42 -7.174 5.889 3.298 1.00 21.27 C ATOM 662 CD ARG A 42 -7.379 6.766 4.514 1.00 26.14 C ATOM 663 NE ARG A 42 -8.171 7.973 4.076 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.438 8.291 4.440 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.128 7.414 5.164 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.003 9.411 4.009 1.00 36.39 N ATOM 0 H ARG A 42 -6.846 2.521 2.265 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.221 4.994 1.643 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.554 4.041 4.188 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.300 5.264 4.131 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.870 6.503 2.450 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.116 5.414 3.025 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.911 6.221 5.294 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.420 7.069 4.934 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.704 8.618 3.439 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.702 6.527 5.432 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.083 7.629 5.451 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.484 10.042 3.398 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.957 9.641 4.288 1.00 36.39 H new ATOM 680 N LEU A 43 -3.129 3.528 2.559 1.00 4.65 N ATOM 681 CA LEU A 43 -2.014 2.734 3.038 1.00 3.51 C ATOM 682 C LEU A 43 -1.315 3.388 4.111 1.00 5.56 C ATOM 683 O LEU A 43 -1.022 4.588 3.992 1.00 4.19 O ATOM 684 CB LEU A 43 -0.979 2.587 1.957 1.00 3.74 C ATOM 685 CG LEU A 43 -1.489 1.692 0.775 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.426 1.652 -0.303 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.752 0.243 1.301 1.00 6.41 C ATOM 0 H LEU A 43 -2.855 4.408 2.122 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.440 1.783 3.357 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.710 3.572 1.576 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.074 2.150 2.378 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.413 2.103 0.368 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.770 1.032 -1.131 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.234 2.663 -0.662 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.493 1.232 0.107 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.107 -0.383 0.482 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.827 -0.173 1.701 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.506 0.273 2.088 1.00 6.41 H new ATOM 699 N ILE A 44 -1.051 2.752 5.240 1.00 4.58 N ATOM 700 CA ILE A 44 -0.418 3.280 6.461 1.00 5.55 C ATOM 701 C ILE A 44 0.953 2.572 6.696 1.00 5.46 C ATOM 702 O ILE A 44 1.058 1.368 6.588 1.00 6.04 O ATOM 703 CB ILE A 44 -1.343 3.157 7.654 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.802 3.571 7.315 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.703 3.962 8.807 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.900 5.060 6.918 1.00 13.90 C ATOM 0 H ILE A 44 -1.291 1.766 5.346 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.225 4.345 6.331 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.446 2.117 7.965 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.175 2.952 6.499 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.443 3.382 8.176 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.339 3.901 9.690 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.279 3.549 9.037 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.597 5.005 8.508 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.936 5.308 6.689 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.552 5.680 7.744 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.280 5.244 6.040 1.00 13.90 H new ATOM 718 N PHE A 45 2.018 3.308 6.843 1.00 6.75 N ATOM 719 CA PHE A 45 3.320 2.759 7.308 1.00 4.70 C ATOM 720 C PHE A 45 4.000 3.841 8.095 1.00 6.34 C ATOM 721 O PHE A 45 4.095 5.022 7.786 1.00 5.45 O ATOM 722 CB PHE A 45 4.216 2.129 6.126 1.00 5.51 C ATOM 723 CG PHE A 45 5.498 1.519 6.561 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.689 2.298 6.643 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.573 0.122 6.682 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.945 1.730 6.824 1.00 6.64 C ATOM 727 CE2 PHE A 45 6.849 -0.450 6.853 1.00 6.68 C ATOM 728 CZ PHE A 45 7.959 0.328 6.987 1.00 6.84 C ATOM 0 H PHE A 45 2.038 4.310 6.651 1.00 6.75 H new ATOM 0 HA PHE A 45 3.155 1.896 7.952 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.627 1.370 5.611 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.433 2.912 5.399 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.613 3.372 6.561 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.685 -0.491 6.645 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.849 2.321 6.839 1.00 6.64 H new ATOM 0 HE2 PHE A 45 6.949 -1.525 6.878 1.00 6.68 H new ATOM 0 HZ PHE A 45 8.896 -0.151 7.230 1.00 6.84 H new ATOM 738 N ALA A 46 4.573 3.356 9.203 1.00 6.53 N ATOM 739 CA ALA A 46 5.457 4.176 10.111 1.00 7.15 C ATOM 740 C ALA A 46 4.764 5.396 10.662 1.00 9.00 C ATOM 741 O ALA A 46 5.342 6.467 10.845 1.00 11.15 O ATOM 742 CB ALA A 46 6.777 4.581 9.390 1.00 8.99 C ATOM 0 H ALA A 46 4.452 2.392 9.514 1.00 6.53 H new ATOM 0 HA ALA A 46 5.698 3.537 10.960 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.395 5.171 10.067 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.319 3.683 9.093 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.542 5.172 8.505 1.00 8.99 H new ATOM 748 N GLY A 47 3.410 5.326 11.051 1.00 9.35 N ATOM 749 CA GLY A 47 2.559 6.423 11.423 1.00 11.68 C ATOM 750 C GLY A 47 2.261 7.443 10.480 1.00 11.14 C ATOM 751 O GLY A 47 1.974 8.569 10.857 1.00 13.93 O ATOM 0 H GLY A 47 2.919 4.433 11.095 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.610 6.000 11.753 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.012 6.905 12.290 1.00 11.68 H new ATOM 755 N LYS A 48 2.453 7.094 9.144 1.00 10.47 N ATOM 756 CA LYS A 48 2.213 7.948 7.982 1.00 8.82 C ATOM 757 C LYS A 48 1.201 7.281 7.009 1.00 7.68 C ATOM 758 O LYS A 48 1.301 6.071 6.687 1.00 6.47 O ATOM 759 CB LYS A 48 3.563 8.161 7.216 1.00 9.74 C ATOM 760 CG LYS A 48 4.466 9.175 7.938 1.00 14.14 C ATOM 761 CD LYS A 48 5.891 9.410 7.477 1.00 16.32 C ATOM 762 CE LYS A 48 6.662 10.513 8.185 1.00 20.04 C ATOM 763 NZ LYS A 48 6.900 10.131 9.605 1.00 23.92 N ATOM 0 H LYS A 48 2.792 6.169 8.878 1.00 10.47 H new ATOM 0 HA LYS A 48 1.807 8.898 8.329 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.085 7.208 7.124 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.357 8.511 6.204 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.956 10.138 7.906 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.513 8.874 8.984 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.445 8.478 7.593 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.871 9.638 6.411 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.613 10.686 7.681 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.103 11.447 8.139 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.457 10.873 10.075 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.988 10.021 10.092 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.422 9.232 9.640 1.00 23.92 H new ATOM 777 N GLN A 49 0.327 8.105 6.490 1.00 8.89 N ATOM 778 CA GLN A 49 -0.499 7.814 5.333 1.00 7.18 C ATOM 779 C GLN A 49 0.176 8.141 4.023 1.00 8.23 C ATOM 780 O GLN A 49 0.579 9.281 3.727 1.00 9.70 O ATOM 781 CB GLN A 49 -1.756 8.823 5.270 1.00 11.67 C ATOM 782 CG GLN A 49 -2.801 8.593 4.180 1.00 15.82 C ATOM 783 CD GLN A 49 -3.963 9.551 4.405 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.034 9.173 4.861 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.756 10.832 4.060 1.00 20.67 N ATOM 0 H GLN A 49 0.160 9.036 6.873 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.739 6.757 5.444 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.264 8.786 6.234 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.368 9.835 5.153 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.362 8.757 3.196 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.152 7.561 4.205 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.853 11.119 3.682 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.502 11.518 4.176 1.00 20.67 H new ATOM 794 N LEU A 50 0.299 7.103 3.207 1.00 6.51 N ATOM 795 CA LEU A 50 1.157 7.196 2.075 1.00 7.41 C ATOM 796 C LEU A 50 0.608 8.017 0.897 1.00 8.27 C ATOM 797 O LEU A 50 -0.488 7.804 0.349 1.00 8.34 O ATOM 798 CB LEU A 50 1.614 5.842 1.523 1.00 7.13 C ATOM 799 CG LEU A 50 2.173 4.823 2.559 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.046 3.670 1.987 1.00 8.14 C ATOM 801 CD2 LEU A 50 2.905 5.383 3.784 1.00 9.11 C ATOM 0 H LEU A 50 -0.182 6.211 3.319 1.00 6.51 H new ATOM 0 HA LEU A 50 2.007 7.729 2.501 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.770 5.380 1.011 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.383 6.022 0.772 1.00 7.13 H new ATOM 0 HG LEU A 50 1.212 4.429 2.890 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.377 3.026 2.802 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.459 3.086 1.279 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.915 4.089 1.479 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.238 4.560 4.416 1.00 9.11 H new ATOM 0 HD22 LEU A 50 3.769 5.963 3.458 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.229 6.025 4.350 1.00 9.11 H new ATOM 813 N GLU A 51 1.418 9.026 0.463 1.00 9.43 N ATOM 814 CA GLU A 51 1.048 9.826 -0.699 1.00 11.90 C ATOM 815 C GLU A 51 1.373 9.132 -2.011 1.00 11.49 C ATOM 816 O GLU A 51 2.297 8.342 -2.063 1.00 9.88 O ATOM 817 CB GLU A 51 1.766 11.173 -0.595 1.00 16.56 C ATOM 818 CG GLU A 51 1.532 11.993 0.712 1.00 26.06 C ATOM 819 CD GLU A 51 2.365 13.273 0.831 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.617 13.234 0.824 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.758 14.402 0.792 1.00 33.44 O ATOM 0 H GLU A 51 2.303 9.285 0.899 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.032 9.970 -0.700 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.837 10.997 -0.699 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.460 11.788 -1.442 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.476 12.257 0.773 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.751 11.354 1.568 1.00 26.06 H new ATOM 828 N ASP A 52 0.608 9.405 -3.029 1.00 12.71 N ATOM 829 CA ASP A 52 0.545 8.624 -4.265 1.00 16.56 C ATOM 830 C ASP A 52 1.714 8.613 -5.216 1.00 15.83 C ATOM 831 O ASP A 52 2.046 7.532 -5.703 1.00 17.21 O ATOM 832 CB ASP A 52 -0.690 9.087 -5.074 1.00 21.05 C ATOM 833 CG ASP A 52 -1.929 9.106 -4.178 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.223 8.025 -3.603 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.598 10.163 -4.083 1.00 25.82 O ATOM 0 H ASP A 52 -0.021 10.208 -3.036 1.00 12.71 H new ATOM 0 HA ASP A 52 0.520 7.604 -3.883 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.513 10.081 -5.485 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.853 8.418 -5.919 1.00 21.05 H new ATOM 840 N GLY A 53 2.350 9.783 -5.435 1.00 15.00 N ATOM 841 CA GLY A 53 3.532 9.945 -6.267 1.00 11.77 C ATOM 842 C GLY A 53 4.760 9.470 -5.691 1.00 11.10 C ATOM 843 O GLY A 53 5.805 9.328 -6.333 1.00 11.25 O ATOM 0 H GLY A 53 2.035 10.660 -5.019 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.367 9.423 -7.210 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.647 11.003 -6.504 1.00 11.77 H new ATOM 847 N ARG A 54 4.797 9.254 -4.372 1.00 8.53 N ATOM 848 CA ARG A 54 5.984 8.805 -3.652 1.00 9.05 C ATOM 849 C ARG A 54 6.421 7.334 -3.915 1.00 8.96 C ATOM 850 O ARG A 54 5.618 6.410 -4.208 1.00 11.60 O ATOM 851 CB ARG A 54 5.796 8.981 -2.124 1.00 7.97 C ATOM 852 CG ARG A 54 5.140 10.280 -1.677 1.00 9.62 C ATOM 853 CD ARG A 54 6.107 11.401 -1.768 1.00 12.20 C ATOM 854 NE ARG A 54 5.561 12.520 -0.978 1.00 18.23 N ATOM 855 CZ ARG A 54 5.906 13.806 -1.250 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.698 14.091 -2.240 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.291 14.720 -0.497 1.00 23.38 N ATOM 0 H ARG A 54 3.986 9.390 -3.768 1.00 8.53 H new ATOM 0 HA ARG A 54 6.778 9.440 -4.045 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.197 8.149 -1.754 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.773 8.908 -1.647 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.270 10.489 -2.299 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.782 10.181 -0.652 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.081 11.099 -1.384 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.252 11.699 -2.806 1.00 12.20 H new ATOM 0 HE ARG A 54 4.913 12.325 -0.214 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.071 13.344 -2.826 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.947 15.062 -2.431 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.622 14.428 0.215 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.490 15.711 -0.633 1.00 23.38 H new ATOM 871 N THR A 55 7.716 7.055 -3.742 1.00 9.05 N ATOM 872 CA THR A 55 8.264 5.697 -3.776 1.00 9.03 C ATOM 873 C THR A 55 8.076 4.901 -2.460 1.00 8.15 C ATOM 874 O THR A 55 7.657 5.454 -1.450 1.00 5.91 O ATOM 875 CB THR A 55 9.701 5.438 -4.311 1.00 11.15 C ATOM 876 OG1 THR A 55 10.633 5.885 -3.376 1.00 11.95 O ATOM 877 CG2 THR A 55 10.006 6.123 -5.624 1.00 11.71 C ATOM 0 H THR A 55 8.420 7.773 -3.573 1.00 9.05 H new ATOM 0 HA THR A 55 7.619 5.325 -4.572 1.00 9.03 H new ATOM 0 HB THR A 55 9.762 4.363 -4.479 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.603 6.863 -3.326 1.00 11.95 H new ATOM 0 HG21 THR A 55 11.027 5.891 -5.927 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.312 5.771 -6.388 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.899 7.201 -5.505 1.00 11.71 H new ATOM 885 N LEU A 56 8.393 3.549 -2.463 1.00 6.91 N ATOM 886 CA LEU A 56 8.477 2.755 -1.232 1.00 8.29 C ATOM 887 C LEU A 56 9.650 3.287 -0.362 1.00 8.05 C ATOM 888 O LEU A 56 9.549 3.414 0.861 1.00 10.17 O ATOM 889 CB LEU A 56 8.703 1.236 -1.553 1.00 6.60 C ATOM 890 CG LEU A 56 7.517 0.331 -1.356 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.690 0.490 -2.670 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.951 -1.074 -1.163 1.00 8.64 C ATOM 0 H LEU A 56 8.588 3.019 -3.312 1.00 6.91 H new ATOM 0 HA LEU A 56 7.536 2.850 -0.691 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.031 1.150 -2.589 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.519 0.872 -0.929 1.00 6.60 H new ATOM 0 HG LEU A 56 6.937 0.588 -0.469 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.800 -0.137 -2.618 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.393 1.532 -2.789 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.298 0.186 -3.522 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.076 -1.709 -1.023 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.505 -1.408 -2.041 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.592 -1.139 -0.284 1.00 8.64 H new ATOM 904 N SER A 57 10.797 3.492 -1.039 1.00 8.92 N ATOM 905 CA SER A 57 12.069 3.787 -0.330 1.00 9.00 C ATOM 906 C SER A 57 11.957 5.098 0.405 1.00 9.44 C ATOM 907 O SER A 57 12.550 5.246 1.475 1.00 10.91 O ATOM 908 CB SER A 57 13.285 3.956 -1.295 1.00 10.32 C ATOM 909 OG SER A 57 13.291 5.099 -2.129 1.00 13.59 O ATOM 0 H SER A 57 10.875 3.461 -2.056 1.00 8.92 H new ATOM 0 HA SER A 57 12.234 2.937 0.332 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.194 3.971 -0.694 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.338 3.073 -1.931 1.00 10.32 H new ATOM 0 HG SER A 57 12.388 5.257 -2.475 1.00 13.59 H new ATOM 915 N ASP A 58 11.172 6.073 -0.106 1.00 9.11 N ATOM 916 CA ASP A 58 10.862 7.281 0.611 1.00 7.91 C ATOM 917 C ASP A 58 10.192 7.086 1.933 1.00 9.12 C ATOM 918 O ASP A 58 10.509 7.754 2.895 1.00 8.61 O ATOM 919 CB ASP A 58 9.966 8.148 -0.298 1.00 8.41 C ATOM 920 CG ASP A 58 10.763 8.510 -1.566 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.920 9.060 -1.540 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.120 8.318 -2.628 1.00 11.70 O ATOM 0 H ASP A 58 10.746 6.022 -1.031 1.00 9.11 H new ATOM 0 HA ASP A 58 11.813 7.758 0.848 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.058 7.606 -0.563 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.656 9.052 0.226 1.00 8.41 H new ATOM 927 N TYR A 59 9.325 6.093 2.068 1.00 7.97 N ATOM 928 CA TYR A 59 8.646 5.684 3.301 1.00 8.45 C ATOM 929 C TYR A 59 9.460 4.588 4.060 1.00 10.98 C ATOM 930 O TYR A 59 8.940 4.026 5.034 1.00 12.95 O ATOM 931 CB TYR A 59 7.199 5.165 3.076 1.00 7.94 C ATOM 932 CG TYR A 59 6.446 6.330 2.695 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.116 7.301 3.672 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.975 6.568 1.385 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.284 8.367 3.381 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.181 7.669 1.116 1.00 6.52 C ATOM 937 CZ TYR A 59 4.731 8.567 2.148 1.00 6.76 C ATOM 938 OH TYR A 59 3.943 9.728 1.815 1.00 7.63 O ATOM 0 H TYR A 59 9.057 5.512 1.274 1.00 7.97 H new ATOM 0 HA TYR A 59 8.582 6.592 3.901 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.169 4.402 2.298 1.00 7.94 H new ATOM 0 HB3 TYR A 59 6.796 4.712 3.982 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.524 7.207 4.668 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.236 5.887 0.589 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.061 9.075 4.166 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.888 7.862 0.095 1.00 6.52 H new ATOM 0 HH TYR A 59 4.538 10.483 1.622 1.00 7.63 H new ATOM 948 N ASN A 60 10.719 4.272 3.657 1.00 12.38 N ATOM 949 CA ASN A 60 11.499 3.281 4.287 1.00 13.94 C ATOM 950 C ASN A 60 10.897 1.856 4.361 1.00 14.16 C ATOM 951 O ASN A 60 11.253 1.054 5.213 1.00 14.26 O ATOM 952 CB ASN A 60 11.888 3.649 5.771 1.00 19.23 C ATOM 953 CG ASN A 60 12.420 5.064 5.797 1.00 22.65 C ATOM 954 OD1 ASN A 60 11.648 5.932 6.252 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.644 5.349 5.328 1.00 24.09 N ATOM 0 H ASN A 60 11.187 4.728 2.873 1.00 12.38 H new ATOM 0 HA ASN A 60 12.359 3.261 3.617 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.019 3.560 6.422 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.640 2.956 6.147 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.981 6.312 5.333 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.238 4.603 4.966 1.00 24.09 H new ATOM 962 N ILE A 61 10.075 1.503 3.312 1.00 11.08 N ATOM 963 CA ILE A 61 9.481 0.176 3.206 1.00 11.78 C ATOM 964 C ILE A 61 10.366 -0.772 2.401 1.00 13.74 C ATOM 965 O ILE A 61 10.561 -0.588 1.208 1.00 14.60 O ATOM 966 CB ILE A 61 8.099 0.204 2.512 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.145 1.276 3.180 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.475 -1.244 2.619 1.00 13.29 C ATOM 969 CD1 ILE A 61 5.856 1.574 2.408 1.00 11.42 C ATOM 0 H ILE A 61 9.828 2.134 2.549 1.00 11.08 H new ATOM 0 HA ILE A 61 9.374 -0.173 4.233 1.00 11.78 H new ATOM 0 HB ILE A 61 8.215 0.490 1.467 1.00 11.80 H new ATOM 0 HG12 ILE A 61 6.879 0.930 4.179 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.700 2.206 3.302 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.497 -1.255 2.137 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.131 -1.960 2.125 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.365 -1.516 3.669 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.273 2.320 2.948 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.105 1.955 1.418 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.272 0.659 2.308 1.00 11.42 H new ATOM 981 N GLN A 62 10.954 -1.806 3.023 1.00 13.97 N ATOM 982 CA GLN A 62 11.943 -2.669 2.409 1.00 15.52 C ATOM 983 C GLN A 62 11.679 -4.153 2.654 1.00 13.94 C ATOM 984 O GLN A 62 10.902 -4.494 3.507 1.00 12.15 O ATOM 985 CB GLN A 62 13.372 -2.288 2.992 1.00 19.53 C ATOM 986 CG GLN A 62 13.490 -2.614 4.502 1.00 26.38 C ATOM 987 CD GLN A 62 14.976 -2.548 4.949 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.686 -1.552 4.835 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.437 -3.687 5.495 1.00 32.71 N ATOM 0 H GLN A 62 10.742 -2.061 3.988 1.00 13.97 H new ATOM 0 HA GLN A 62 11.894 -2.514 1.331 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.143 -2.829 2.443 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.556 -1.225 2.835 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.896 -1.907 5.082 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.087 -3.607 4.700 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.824 -4.498 5.576 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.400 -3.740 5.828 1.00 32.71 H new ATOM 998 N LYS A 63 12.261 -5.064 1.811 1.00 11.73 N ATOM 999 CA LYS A 63 12.216 -6.508 1.736 1.00 11.97 C ATOM 1000 C LYS A 63 11.712 -7.137 3.046 1.00 10.41 C ATOM 1001 O LYS A 63 12.301 -6.997 4.120 1.00 9.59 O ATOM 1002 CB LYS A 63 13.627 -6.978 1.311 1.00 13.73 C ATOM 1003 CG LYS A 63 13.906 -8.479 1.454 1.00 16.98 C ATOM 1004 CD LYS A 63 15.198 -8.917 0.667 1.00 20.19 C ATOM 1005 CE LYS A 63 15.400 -10.404 0.667 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.516 -10.980 1.991 1.00 25.97 N ATOM 0 H LYS A 63 12.859 -4.712 1.064 1.00 11.73 H new ATOM 0 HA LYS A 63 11.491 -6.844 0.995 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.784 -6.697 0.270 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.363 -6.434 1.902 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.023 -8.727 2.509 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.049 -9.044 1.087 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.129 -8.564 -0.362 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.070 -8.436 1.111 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.564 -10.874 0.149 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.300 -10.639 0.099 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.385 -11.548 2.047 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.553 -10.219 2.699 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.693 -11.587 2.179 1.00 25.97 H new ATOM 1020 N GLU A 64 10.562 -7.818 2.935 1.00 10.04 N ATOM 1021 CA GLU A 64 9.995 -8.644 3.904 1.00 10.94 C ATOM 1022 C GLU A 64 9.430 -7.925 5.136 1.00 9.74 C ATOM 1023 O GLU A 64 9.223 -8.500 6.188 1.00 9.42 O ATOM 1024 CB GLU A 64 10.877 -9.876 4.209 1.00 18.31 C ATOM 1025 CG GLU A 64 11.059 -10.913 3.082 1.00 24.16 C ATOM 1026 CD GLU A 64 12.150 -11.889 3.424 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.877 -12.714 4.334 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.287 -11.934 2.850 1.00 32.61 O ATOM 0 H GLU A 64 9.996 -7.774 2.088 1.00 10.04 H new ATOM 0 HA GLU A 64 9.086 -9.038 3.449 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.865 -9.519 4.502 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.454 -10.388 5.073 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.124 -11.449 2.920 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.300 -10.404 2.149 1.00 24.16 H new ATOM 1035 N SER A 65 9.143 -6.612 5.097 1.00 6.85 N ATOM 1036 CA SER A 65 8.533 -5.751 6.068 1.00 6.90 C ATOM 1037 C SER A 65 7.047 -5.666 5.780 1.00 4.72 C ATOM 1038 O SER A 65 6.602 -6.293 4.819 1.00 3.91 O ATOM 1039 CB SER A 65 9.182 -4.326 5.988 1.00 7.28 C ATOM 1040 OG SER A 65 9.058 -3.481 7.151 1.00 10.56 O ATOM 0 H SER A 65 9.375 -6.079 4.259 1.00 6.85 H new ATOM 0 HA SER A 65 8.687 -6.149 7.071 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.243 -4.449 5.771 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.742 -3.801 5.140 1.00 7.28 H new ATOM 0 HG SER A 65 9.502 -2.624 6.981 1.00 10.56 H new ATOM 1046 N THR A 66 6.317 -5.014 6.699 1.00 4.48 N ATOM 1047 CA THR A 66 4.892 -5.140 6.711 1.00 3.80 C ATOM 1048 C THR A 66 4.246 -3.795 6.586 1.00 4.60 C ATOM 1049 O THR A 66 4.437 -3.005 7.488 1.00 5.33 O ATOM 1050 CB THR A 66 4.354 -5.812 8.000 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.988 -7.081 8.157 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.844 -6.009 7.933 1.00 3.40 C ATOM 0 H THR A 66 6.703 -4.409 7.423 1.00 4.48 H new ATOM 0 HA THR A 66 4.642 -5.775 5.861 1.00 3.80 H new ATOM 0 HB THR A 66 4.575 -5.164 8.848 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.656 -7.514 8.971 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.498 -6.482 8.852 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.356 -5.041 7.817 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.597 -6.644 7.082 1.00 3.40 H new ATOM 1060 N LEU A 67 3.434 -3.680 5.522 1.00 4.17 N ATOM 1061 CA LEU A 67 2.603 -2.547 5.123 1.00 3.85 C ATOM 1062 C LEU A 67 1.200 -2.803 5.622 1.00 3.80 C ATOM 1063 O LEU A 67 0.676 -3.889 5.612 1.00 5.54 O ATOM 1064 CB LEU A 67 2.740 -2.328 3.594 1.00 7.18 C ATOM 1065 CG LEU A 67 1.860 -1.285 2.963 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.015 0.125 3.494 1.00 8.12 C ATOM 1067 CD2 LEU A 67 1.798 -1.322 1.433 1.00 11.66 C ATOM 0 H LEU A 67 3.339 -4.453 4.863 1.00 4.17 H new ATOM 0 HA LEU A 67 2.921 -1.606 5.571 1.00 3.85 H new ATOM 0 HB2 LEU A 67 3.777 -2.067 3.383 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.544 -3.279 3.099 1.00 7.18 H new ATOM 0 HG LEU A 67 0.878 -1.608 3.310 1.00 9.67 H new ATOM 0 HD11 LEU A 67 1.332 0.790 2.966 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.785 0.140 4.559 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.040 0.461 3.340 1.00 8.12 H new ATOM 0 HD21 LEU A 67 1.138 -0.531 1.076 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.797 -1.172 1.025 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.414 -2.289 1.108 1.00 11.66 H new ATOM 1079 N HIS A 68 0.518 -1.735 6.128 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.822 -1.770 6.721 1.00 4.17 C ATOM 1081 C HIS A 68 -1.774 -1.028 5.782 1.00 5.32 C ATOM 1082 O HIS A 68 -1.509 0.059 5.227 1.00 7.70 O ATOM 1083 CB HIS A 68 -0.816 -1.046 8.093 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.045 -1.913 9.062 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.497 -3.014 9.781 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.279 -1.879 9.311 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.562 -3.465 10.444 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.657 -2.790 10.199 1.00 16.30 N ATOM 0 H HIS A 68 0.916 -0.796 6.126 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.135 -2.804 6.863 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.353 -0.063 8.006 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.835 -0.888 8.447 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.959 -1.185 8.839 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.524 -4.307 11.120 1.00 14.75 H new ATOM 0 HE2 HIS A 68 2.585 -2.932 10.598 1.00 16.30 H new ATOM 1096 N LEU A 69 -2.873 -1.649 5.485 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.908 -1.172 4.545 1.00 3.97 C ATOM 1098 C LEU A 69 -5.193 -0.950 5.292 1.00 5.07 C ATOM 1099 O LEU A 69 -5.582 -1.837 6.037 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.016 -2.320 3.486 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.252 -2.295 2.572 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.254 -0.993 1.730 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.236 -3.479 1.573 1.00 9.96 C ATOM 0 H LEU A 69 -3.109 -2.551 5.899 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.674 -0.221 4.067 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.126 -2.289 2.857 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.001 -3.274 4.014 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.131 -2.359 3.214 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.132 -0.979 1.084 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.279 -0.130 2.395 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.352 -0.954 1.119 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.123 -3.434 0.941 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.343 -3.418 0.951 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.231 -4.420 2.124 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.867 0.142 5.094 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.242 0.216 5.561 1.00 6.26 C ATOM 1117 C VAL A 70 -7.978 0.919 4.410 1.00 9.22 C ATOM 1118 O VAL A 70 -7.365 1.419 3.468 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.374 1.052 6.809 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.842 0.310 8.026 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.712 2.429 6.729 1.00 8.54 C ATOM 0 H VAL A 70 -5.513 0.977 4.628 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.631 -0.771 5.810 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.445 1.227 6.908 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.950 0.937 8.911 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.405 -0.613 8.164 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.789 0.073 7.876 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.858 2.958 7.671 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.645 2.309 6.542 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.161 3.002 5.918 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.344 0.853 4.404 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.149 1.213 3.267 1.00 16.06 C ATOM 1133 C LEU A 71 -10.985 2.468 3.533 1.00 18.09 C ATOM 1134 O LEU A 71 -11.328 2.763 4.654 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.099 0.100 2.810 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.336 -1.213 2.581 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.251 -2.307 1.978 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.143 -1.033 1.671 1.00 19.57 C ATOM 0 H LEU A 71 -9.889 0.543 5.208 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.426 1.400 2.473 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.875 -0.052 3.560 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.600 0.399 1.889 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.987 -1.526 3.565 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.676 -3.221 1.830 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.079 -2.505 2.659 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.643 -1.966 1.020 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.637 -1.990 1.541 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.477 -0.664 0.701 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.453 -0.315 2.114 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.317 3.214 2.457 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.776 4.600 2.468 1.00 25.83 C ATOM 1152 C ARG A 72 -13.256 4.674 1.987 1.00 27.74 C ATOM 1153 O ARG A 72 -13.635 4.187 0.969 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.907 5.463 1.559 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.376 6.893 1.372 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.223 7.827 0.807 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.708 9.269 0.790 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.114 10.257 0.208 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.923 10.150 -0.397 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.709 11.429 0.111 1.00 35.02 N ATOM 0 H ARG A 72 -11.266 2.835 1.511 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.702 4.976 3.489 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.895 5.481 1.963 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.851 4.987 0.580 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.224 6.910 0.688 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.727 7.287 2.326 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.331 7.738 1.427 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.945 7.513 -0.199 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.578 9.473 1.281 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.438 9.253 -0.414 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.501 10.966 -0.841 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.644 11.560 0.497 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.234 12.205 -0.350 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.107 5.385 2.811 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.498 5.705 2.389 1.00 30.76 C ATOM 1176 C LEU A 73 -15.602 7.070 1.788 1.00 32.18 C ATOM 1177 O LEU A 73 -14.682 7.818 1.993 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.512 5.499 3.523 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.631 4.095 4.118 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.495 4.025 5.433 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.172 3.095 3.082 1.00 29.11 C ATOM 0 H LEU A 73 -13.853 5.731 3.736 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.756 4.993 1.605 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.258 6.186 4.330 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.495 5.792 3.153 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.615 3.819 4.399 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.530 2.996 5.791 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.047 4.660 6.197 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.507 4.371 5.222 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.245 2.106 3.535 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.159 3.415 2.748 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.496 3.054 2.228 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.685 7.370 1.033 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.746 8.716 0.523 1.00 35.33 C ATOM 1195 C ARG A 74 -16.686 9.815 1.623 1.00 36.22 C ATOM 1196 O ARG A 74 -16.014 10.847 1.453 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.047 8.973 -0.395 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.981 10.292 -1.233 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.022 10.244 -2.410 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.506 11.635 -2.627 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.810 11.957 -3.734 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.714 11.047 -4.715 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.205 13.137 -3.803 1.00 41.93 N ATOM 0 H ARG A 74 -17.455 6.746 0.791 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.846 8.801 -0.087 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.173 8.129 -1.073 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.930 9.004 0.244 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.980 10.522 -1.604 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.689 11.111 -0.576 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.200 9.557 -2.207 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.529 9.879 -3.303 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.686 12.351 -1.923 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.162 10.137 -4.612 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.193 11.265 -5.564 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.270 13.790 -3.022 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.675 13.391 -4.637 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.417 9.655 2.783 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.439 10.631 3.884 1.00 36.07 C ATOM 1219 C GLY A 75 -16.192 10.578 4.768 1.00 36.16 C ATOM 1220 O GLY A 75 -15.912 11.555 5.410 1.00 36.26 O ATOM 0 H GLY A 75 -18.000 8.837 2.958 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.538 11.634 3.469 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.320 10.452 4.500 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.437 9.482 4.773 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.433 9.287 5.832 1.00 36.19 C ATOM 1226 C GLY A 76 -12.978 8.846 5.415 1.00 36.20 C ATOM 1227 O GLY A 76 -12.014 9.579 5.856 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.837 7.889 4.671 1.00 0.00 O ATOM 0 H GLY A 76 -15.492 8.733 4.082 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.350 10.222 6.387 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.821 8.539 6.523 1.00 36.19 H new TER 1232 GLY A 76