USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 608 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 50 GLN : amide:sc= -0.233 X(o=-0.42,f=-0.38) USER MOD Set 1.2: A 84 CYS SG : rot -34:sc= -0.183 USER MOD Set 2.1: A 13 THR OG1 : rot 180:sc= -0.626 USER MOD Set 2.2: A 16 GLN : amide:sc=-0.00373 X(o=-0.63,f=-0.65) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.0145 F(o=-0.56,f=-0.014) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -5:sc= -2.5! USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN :FLIP amide:sc= -2.8 F(o=-4.8!,f=-2.8) USER MOD Single : A 53 THR OG1 : rot -170:sc= -1.69! USER MOD Single : A 58 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 60 MET CE :methyl -165:sc=-0.000259 (180deg=-0.349) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 28:sc= 0.379 USER MOD Single : A 80 MET CE :methyl -165:sc= -1.17 (180deg=-2.66) USER MOD Single : A 81 MET CE :methyl 144:sc= -0.188 (180deg=-2.77!) USER MOD Single : A 85 MET CE :methyl -165:sc= 0 (180deg=-0.0669) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 84.152 2.406 2.081 1.00 0.90 N ATOM 45 CA ILE A 4 83.963 1.155 2.872 1.00 0.89 C ATOM 46 C ILE A 4 82.590 0.544 2.575 1.00 0.82 C ATOM 47 O ILE A 4 82.450 -0.655 2.439 1.00 0.85 O ATOM 48 CB ILE A 4 84.051 1.592 4.333 1.00 0.85 C ATOM 49 CG1 ILE A 4 82.777 2.352 4.715 1.00 1.02 C ATOM 50 CG2 ILE A 4 85.263 2.505 4.522 1.00 0.75 C ATOM 51 CD1 ILE A 4 82.893 2.852 6.156 1.00 1.74 C ATOM 0 HA ILE A 4 84.707 0.397 2.629 1.00 0.89 H new ATOM 0 HB ILE A 4 84.156 0.713 4.969 1.00 0.85 H new ATOM 0 HG12 ILE A 4 82.626 3.193 4.038 1.00 1.02 H new ATOM 0 HG13 ILE A 4 81.909 1.701 4.614 1.00 1.02 H new ATOM 0 HG21 ILE A 4 85.325 2.816 5.565 1.00 0.75 H new ATOM 0 HG22 ILE A 4 86.170 1.966 4.250 1.00 0.75 H new ATOM 0 HG23 ILE A 4 85.159 3.384 3.886 1.00 0.75 H new ATOM 0 HD11 ILE A 4 81.986 3.393 6.428 1.00 1.74 H new ATOM 0 HD12 ILE A 4 83.023 2.003 6.826 1.00 1.74 H new ATOM 0 HD13 ILE A 4 83.752 3.517 6.242 1.00 1.74 H new ATOM 63 N TYR A 5 81.576 1.360 2.476 1.00 0.78 N ATOM 64 CA TYR A 5 80.215 0.826 2.189 1.00 0.78 C ATOM 65 C TYR A 5 80.226 0.012 0.892 1.00 0.92 C ATOM 66 O TYR A 5 79.388 -0.839 0.675 1.00 0.99 O ATOM 67 CB TYR A 5 79.328 2.062 2.041 1.00 0.78 C ATOM 68 CG TYR A 5 79.307 2.826 3.343 1.00 0.92 C ATOM 69 CD1 TYR A 5 78.377 2.493 4.335 1.00 1.31 C ATOM 70 CD2 TYR A 5 80.218 3.867 3.558 1.00 1.77 C ATOM 71 CE1 TYR A 5 78.357 3.201 5.542 1.00 1.36 C ATOM 72 CE2 TYR A 5 80.199 4.576 4.766 1.00 2.00 C ATOM 73 CZ TYR A 5 79.269 4.243 5.758 1.00 1.35 C ATOM 74 OH TYR A 5 79.250 4.941 6.947 1.00 1.60 O ATOM 0 H TYR A 5 81.632 2.373 2.581 1.00 0.78 H new ATOM 0 HA TYR A 5 79.859 0.161 2.975 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.704 2.698 1.240 1.00 0.78 H new ATOM 0 HB3 TYR A 5 78.316 1.766 1.765 1.00 0.78 H new ATOM 0 HD1 TYR A 5 77.675 1.689 4.169 1.00 1.31 H new ATOM 0 HD2 TYR A 5 80.935 4.123 2.793 1.00 1.77 H new ATOM 0 HE1 TYR A 5 77.639 2.944 6.307 1.00 1.36 H new ATOM 0 HE2 TYR A 5 80.902 5.379 4.932 1.00 2.00 H new ATOM 0 HH TYR A 5 79.948 5.629 6.934 1.00 1.60 H new ATOM 84 N LYS A 6 81.169 0.269 0.028 1.00 1.02 N ATOM 85 CA LYS A 6 81.233 -0.489 -1.254 1.00 1.19 C ATOM 86 C LYS A 6 81.413 -1.985 -0.980 1.00 1.15 C ATOM 87 O LYS A 6 81.092 -2.818 -1.803 1.00 1.19 O ATOM 88 CB LYS A 6 82.454 0.072 -1.986 1.00 1.38 C ATOM 89 CG LYS A 6 82.221 0.006 -3.496 1.00 1.86 C ATOM 90 CD LYS A 6 82.933 1.177 -4.176 1.00 1.94 C ATOM 91 CE LYS A 6 82.564 1.207 -5.662 1.00 2.16 C ATOM 92 NZ LYS A 6 83.766 0.680 -6.366 1.00 2.91 N ATOM 0 H LYS A 6 81.898 0.971 0.154 1.00 1.02 H new ATOM 0 HA LYS A 6 80.320 -0.383 -1.840 1.00 1.19 H new ATOM 0 HB2 LYS A 6 82.632 1.103 -1.680 1.00 1.38 H new ATOM 0 HB3 LYS A 6 83.344 -0.498 -1.720 1.00 1.38 H new ATOM 0 HG2 LYS A 6 82.594 -0.939 -3.891 1.00 1.86 H new ATOM 0 HG3 LYS A 6 81.153 0.042 -3.711 1.00 1.86 H new ATOM 0 HD2 LYS A 6 82.647 2.115 -3.701 1.00 1.94 H new ATOM 0 HD3 LYS A 6 84.012 1.077 -4.060 1.00 1.94 H new ATOM 0 HE2 LYS A 6 81.687 0.592 -5.864 1.00 2.16 H new ATOM 0 HE3 LYS A 6 82.326 2.219 -5.990 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 83.591 0.669 -7.391 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 84.584 1.289 -6.161 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 83.964 -0.287 -6.039 1.00 2.91 H new ATOM 106 N ALA A 7 81.923 -2.330 0.170 1.00 1.13 N ATOM 107 CA ALA A 7 82.122 -3.774 0.494 1.00 1.14 C ATOM 108 C ALA A 7 80.790 -4.418 0.887 1.00 1.06 C ATOM 109 O ALA A 7 80.621 -5.617 0.800 1.00 1.10 O ATOM 110 CB ALA A 7 83.092 -3.784 1.675 1.00 1.20 C ATOM 0 H ALA A 7 82.211 -1.677 0.899 1.00 1.13 H new ATOM 0 HA ALA A 7 82.507 -4.338 -0.355 1.00 1.14 H new ATOM 0 HB1 ALA A 7 83.290 -4.813 1.974 1.00 1.20 H new ATOM 0 HB2 ALA A 7 84.026 -3.305 1.382 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.652 -3.241 2.512 1.00 1.20 H new ATOM 116 N ALA A 8 79.844 -3.629 1.319 1.00 0.99 N ATOM 117 CA ALA A 8 78.524 -4.198 1.718 1.00 0.95 C ATOM 118 C ALA A 8 77.838 -4.841 0.509 1.00 0.95 C ATOM 119 O ALA A 8 77.479 -6.002 0.531 1.00 1.02 O ATOM 120 CB ALA A 8 77.715 -3.003 2.222 1.00 0.91 C ATOM 0 H ALA A 8 79.927 -2.617 1.413 1.00 0.99 H new ATOM 0 HA ALA A 8 78.620 -4.974 2.477 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.727 -3.339 2.536 1.00 0.91 H new ATOM 0 HB2 ALA A 8 78.229 -2.547 3.068 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.612 -2.270 1.422 1.00 0.91 H new ATOM 126 N VAL A 9 77.652 -4.093 -0.545 1.00 0.97 N ATOM 127 CA VAL A 9 76.989 -4.660 -1.754 1.00 1.07 C ATOM 128 C VAL A 9 77.690 -5.949 -2.190 1.00 1.16 C ATOM 129 O VAL A 9 77.060 -6.892 -2.628 1.00 1.18 O ATOM 130 CB VAL A 9 77.136 -3.581 -2.826 1.00 1.21 C ATOM 131 CG1 VAL A 9 76.756 -4.160 -4.190 1.00 1.89 C ATOM 132 CG2 VAL A 9 76.210 -2.407 -2.497 1.00 1.49 C ATOM 0 H VAL A 9 77.930 -3.115 -0.621 1.00 0.97 H new ATOM 0 HA VAL A 9 75.945 -4.915 -1.571 1.00 1.07 H new ATOM 0 HB VAL A 9 78.169 -3.235 -2.853 1.00 1.21 H new ATOM 0 HG11 VAL A 9 76.861 -3.390 -4.954 1.00 1.89 H new ATOM 0 HG12 VAL A 9 77.413 -4.997 -4.426 1.00 1.89 H new ATOM 0 HG13 VAL A 9 75.723 -4.506 -4.163 1.00 1.89 H new ATOM 0 HG21 VAL A 9 76.314 -1.636 -3.261 1.00 1.49 H new ATOM 0 HG22 VAL A 9 75.177 -2.755 -2.470 1.00 1.49 H new ATOM 0 HG23 VAL A 9 76.479 -1.993 -1.525 1.00 1.49 H new ATOM 142 N GLU A 10 78.988 -5.998 -2.076 1.00 1.28 N ATOM 143 CA GLU A 10 79.728 -7.226 -2.487 1.00 1.44 C ATOM 144 C GLU A 10 79.439 -8.372 -1.513 1.00 1.41 C ATOM 145 O GLU A 10 79.694 -9.523 -1.802 1.00 1.54 O ATOM 146 CB GLU A 10 81.205 -6.836 -2.430 1.00 1.68 C ATOM 147 CG GLU A 10 81.579 -6.063 -3.696 1.00 2.16 C ATOM 148 CD GLU A 10 81.827 -7.046 -4.842 1.00 2.64 C ATOM 149 OE1 GLU A 10 82.428 -8.077 -4.590 1.00 3.13 O ATOM 150 OE2 GLU A 10 81.411 -6.751 -5.950 1.00 3.13 O ATOM 0 H GLU A 10 79.569 -5.241 -1.716 1.00 1.28 H new ATOM 0 HA GLU A 10 79.434 -7.571 -3.478 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.397 -6.225 -1.548 1.00 1.68 H new ATOM 0 HB3 GLU A 10 81.824 -7.728 -2.340 1.00 1.68 H new ATOM 0 HG2 GLU A 10 80.779 -5.372 -3.962 1.00 2.16 H new ATOM 0 HG3 GLU A 10 82.472 -5.463 -3.518 1.00 2.16 H new ATOM 157 N GLN A 11 78.906 -8.065 -0.361 1.00 1.37 N ATOM 158 CA GLN A 11 78.601 -9.139 0.627 1.00 1.43 C ATOM 159 C GLN A 11 77.335 -9.895 0.216 1.00 1.24 C ATOM 160 O GLN A 11 77.206 -11.081 0.446 1.00 1.31 O ATOM 161 CB GLN A 11 78.383 -8.408 1.953 1.00 1.58 C ATOM 162 CG GLN A 11 79.402 -8.900 2.982 1.00 1.88 C ATOM 163 CD GLN A 11 79.054 -8.332 4.359 1.00 2.09 C ATOM 164 OE1 GLN A 11 77.815 -8.360 4.768 1.00 2.64 O flip ATOM 165 NE2 GLN A 11 79.917 -7.858 5.069 1.00 2.48 N flip ATOM 0 H GLN A 11 78.669 -7.119 -0.062 1.00 1.37 H new ATOM 0 HA GLN A 11 79.401 -9.876 0.694 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.487 -7.333 1.809 1.00 1.58 H new ATOM 0 HB3 GLN A 11 77.370 -8.585 2.315 1.00 1.58 H new ATOM 0 HG2 GLN A 11 79.403 -9.989 3.016 1.00 1.88 H new ATOM 0 HG3 GLN A 11 80.406 -8.590 2.692 1.00 1.88 H new ATOM 0 HE21 GLN A 11 80.885 -7.836 4.749 1.00 2.48 H new ATOM 0 HE22 GLN A 11 79.674 -7.482 5.985 1.00 2.48 H new ATOM 174 N LEU A 12 76.401 -9.218 -0.393 1.00 1.24 N ATOM 175 CA LEU A 12 75.144 -9.898 -0.819 1.00 1.13 C ATOM 176 C LEU A 12 75.428 -10.857 -1.979 1.00 1.02 C ATOM 177 O LEU A 12 76.156 -10.537 -2.898 1.00 1.28 O ATOM 178 CB LEU A 12 74.218 -8.769 -1.271 1.00 1.12 C ATOM 179 CG LEU A 12 74.018 -7.783 -0.121 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.211 -6.580 -0.612 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.261 -8.474 1.016 1.00 1.49 C ATOM 0 H LEU A 12 76.453 -8.224 -0.614 1.00 1.24 H new ATOM 0 HA LEU A 12 74.703 -10.491 -0.018 1.00 1.13 H new ATOM 0 HB2 LEU A 12 74.645 -8.257 -2.133 1.00 1.12 H new ATOM 0 HB3 LEU A 12 73.257 -9.176 -1.586 1.00 1.12 H new ATOM 0 HG LEU A 12 74.989 -7.445 0.240 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.069 -5.877 0.209 1.00 2.02 H new ATOM 0 HD12 LEU A 12 73.749 -6.087 -1.422 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.239 -6.917 -0.973 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.118 -7.772 1.837 1.00 1.49 H new ATOM 0 HD22 LEU A 12 72.290 -8.812 0.654 1.00 1.49 H new ATOM 0 HD23 LEU A 12 73.836 -9.331 1.368 1.00 1.49 H new ATOM 193 N THR A 13 74.859 -12.031 -1.943 1.00 0.93 N ATOM 194 CA THR A 13 75.098 -13.010 -3.043 1.00 0.93 C ATOM 195 C THR A 13 74.054 -12.830 -4.148 1.00 0.88 C ATOM 196 O THR A 13 73.047 -12.175 -3.964 1.00 0.86 O ATOM 197 CB THR A 13 74.956 -14.387 -2.391 1.00 1.03 C ATOM 198 OG1 THR A 13 74.346 -14.248 -1.114 1.00 1.13 O ATOM 199 CG2 THR A 13 76.338 -15.021 -2.229 1.00 1.20 C ATOM 0 H THR A 13 74.239 -12.355 -1.200 1.00 0.93 H new ATOM 0 HA THR A 13 76.076 -12.878 -3.505 1.00 0.93 H new ATOM 0 HB THR A 13 74.336 -15.024 -3.022 1.00 1.03 H new ATOM 0 HG1 THR A 13 74.254 -15.130 -0.698 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.236 -16.002 -1.765 1.00 1.20 H new ATOM 0 HG22 THR A 13 76.805 -15.130 -3.208 1.00 1.20 H new ATOM 0 HG23 THR A 13 76.959 -14.384 -1.599 1.00 1.20 H new ATOM 207 N GLU A 14 74.285 -13.407 -5.296 1.00 0.88 N ATOM 208 CA GLU A 14 73.305 -13.269 -6.413 1.00 0.87 C ATOM 209 C GLU A 14 71.884 -13.529 -5.904 1.00 0.82 C ATOM 210 O GLU A 14 71.022 -12.678 -5.982 1.00 0.79 O ATOM 211 CB GLU A 14 73.713 -14.331 -7.435 1.00 0.99 C ATOM 212 CG GLU A 14 72.891 -14.154 -8.712 1.00 1.98 C ATOM 213 CD GLU A 14 73.832 -13.954 -9.901 1.00 2.36 C ATOM 214 OE1 GLU A 14 75.005 -14.261 -9.762 1.00 2.36 O ATOM 215 OE2 GLU A 14 73.365 -13.498 -10.932 1.00 3.17 O ATOM 0 H GLU A 14 75.110 -13.968 -5.509 1.00 0.88 H new ATOM 0 HA GLU A 14 73.309 -12.268 -6.845 1.00 0.87 H new ATOM 0 HB2 GLU A 14 74.776 -14.245 -7.660 1.00 0.99 H new ATOM 0 HB3 GLU A 14 73.554 -15.327 -7.023 1.00 0.99 H new ATOM 0 HG2 GLU A 14 72.261 -15.029 -8.876 1.00 1.98 H new ATOM 0 HG3 GLU A 14 72.226 -13.296 -8.613 1.00 1.98 H new ATOM 222 N GLU A 15 71.636 -14.698 -5.379 1.00 0.85 N ATOM 223 CA GLU A 15 70.272 -15.009 -4.863 1.00 0.84 C ATOM 224 C GLU A 15 69.848 -13.955 -3.837 1.00 0.76 C ATOM 225 O GLU A 15 68.710 -13.531 -3.801 1.00 0.70 O ATOM 226 CB GLU A 15 70.401 -16.381 -4.203 1.00 0.92 C ATOM 227 CG GLU A 15 70.587 -17.450 -5.281 1.00 1.49 C ATOM 228 CD GLU A 15 69.819 -18.713 -4.886 1.00 1.88 C ATOM 229 OE1 GLU A 15 70.377 -19.517 -4.157 1.00 2.07 O ATOM 230 OE2 GLU A 15 68.688 -18.854 -5.319 1.00 2.62 O ATOM 0 H GLU A 15 72.318 -15.451 -5.285 1.00 0.85 H new ATOM 0 HA GLU A 15 69.519 -15.008 -5.651 1.00 0.84 H new ATOM 0 HB2 GLU A 15 71.249 -16.389 -3.518 1.00 0.92 H new ATOM 0 HB3 GLU A 15 69.511 -16.597 -3.611 1.00 0.92 H new ATOM 0 HG2 GLU A 15 70.229 -17.079 -6.241 1.00 1.49 H new ATOM 0 HG3 GLU A 15 71.646 -17.679 -5.403 1.00 1.49 H new ATOM 237 N GLN A 16 70.757 -13.528 -3.004 1.00 0.79 N ATOM 238 CA GLN A 16 70.408 -12.500 -1.982 1.00 0.74 C ATOM 239 C GLN A 16 70.181 -11.144 -2.657 1.00 0.68 C ATOM 240 O GLN A 16 69.262 -10.421 -2.327 1.00 0.67 O ATOM 241 CB GLN A 16 71.622 -12.438 -1.053 1.00 0.79 C ATOM 242 CG GLN A 16 71.185 -12.740 0.381 1.00 0.88 C ATOM 243 CD GLN A 16 72.109 -12.014 1.360 1.00 1.70 C ATOM 244 OE1 GLN A 16 71.676 -11.154 2.100 1.00 2.53 O ATOM 245 NE2 GLN A 16 73.377 -12.325 1.394 1.00 2.20 N ATOM 0 H GLN A 16 71.726 -13.846 -2.987 1.00 0.79 H new ATOM 0 HA GLN A 16 69.493 -12.746 -1.442 1.00 0.74 H new ATOM 0 HB2 GLN A 16 72.375 -13.157 -1.374 1.00 0.79 H new ATOM 0 HB3 GLN A 16 72.082 -11.451 -1.104 1.00 0.79 H new ATOM 0 HG2 GLN A 16 70.154 -12.421 0.533 1.00 0.88 H new ATOM 0 HG3 GLN A 16 71.216 -13.814 0.563 1.00 0.88 H new ATOM 0 HE21 GLN A 16 73.742 -13.047 0.773 1.00 2.20 H new ATOM 0 HE22 GLN A 16 74.002 -11.846 2.042 1.00 2.20 H new ATOM 254 N LYS A 17 71.011 -10.796 -3.602 1.00 0.69 N ATOM 255 CA LYS A 17 70.845 -9.490 -4.300 1.00 0.68 C ATOM 256 C LYS A 17 69.660 -9.553 -5.267 1.00 0.62 C ATOM 257 O LYS A 17 68.881 -8.625 -5.372 1.00 0.57 O ATOM 258 CB LYS A 17 72.152 -9.280 -5.062 1.00 0.79 C ATOM 259 CG LYS A 17 72.898 -8.080 -4.475 1.00 1.01 C ATOM 260 CD LYS A 17 74.220 -7.886 -5.218 1.00 1.53 C ATOM 261 CE LYS A 17 75.219 -8.957 -4.772 1.00 1.70 C ATOM 262 NZ LYS A 17 76.197 -9.069 -5.893 1.00 2.33 N ATOM 0 H LYS A 17 71.798 -11.361 -3.921 1.00 0.69 H new ATOM 0 HA LYS A 17 70.643 -8.673 -3.607 1.00 0.68 H new ATOM 0 HB2 LYS A 17 72.771 -10.174 -4.996 1.00 0.79 H new ATOM 0 HB3 LYS A 17 71.946 -9.112 -6.119 1.00 0.79 H new ATOM 0 HG2 LYS A 17 72.286 -7.182 -4.559 1.00 1.01 H new ATOM 0 HG3 LYS A 17 73.086 -8.239 -3.413 1.00 1.01 H new ATOM 0 HD2 LYS A 17 74.058 -7.951 -6.294 1.00 1.53 H new ATOM 0 HD3 LYS A 17 74.621 -6.893 -5.015 1.00 1.53 H new ATOM 0 HE2 LYS A 17 75.714 -8.672 -3.844 1.00 1.70 H new ATOM 0 HE3 LYS A 17 74.720 -9.909 -4.588 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 76.913 -9.786 -5.658 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 75.699 -9.349 -6.762 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 76.662 -8.151 -6.041 1.00 2.33 H new ATOM 276 N ASN A 18 69.513 -10.641 -5.974 1.00 0.65 N ATOM 277 CA ASN A 18 68.377 -10.761 -6.928 1.00 0.64 C ATOM 278 C ASN A 18 67.050 -10.601 -6.179 1.00 0.58 C ATOM 279 O ASN A 18 66.076 -10.114 -6.717 1.00 0.56 O ATOM 280 CB ASN A 18 68.508 -12.169 -7.516 1.00 0.73 C ATOM 281 CG ASN A 18 67.170 -12.612 -8.110 1.00 0.91 C ATOM 282 OD1 ASN A 18 66.674 -12.006 -9.039 1.00 1.55 O ATOM 283 ND2 ASN A 18 66.562 -13.650 -7.609 1.00 1.35 N ATOM 0 H ASN A 18 70.131 -11.451 -5.931 1.00 0.65 H new ATOM 0 HA ASN A 18 68.395 -9.996 -7.705 1.00 0.64 H new ATOM 0 HB2 ASN A 18 69.279 -12.181 -8.286 1.00 0.73 H new ATOM 0 HB3 ASN A 18 68.821 -12.868 -6.741 1.00 0.73 H new ATOM 0 HD21 ASN A 18 65.669 -13.954 -7.997 1.00 1.35 H new ATOM 0 HD22 ASN A 18 66.979 -14.158 -6.829 1.00 1.35 H new ATOM 290 N GLU A 19 67.008 -11.003 -4.937 1.00 0.62 N ATOM 291 CA GLU A 19 65.748 -10.869 -4.153 1.00 0.64 C ATOM 292 C GLU A 19 65.321 -9.400 -4.100 1.00 0.58 C ATOM 293 O GLU A 19 64.160 -9.074 -4.247 1.00 0.61 O ATOM 294 CB GLU A 19 66.096 -11.378 -2.754 1.00 0.75 C ATOM 295 CG GLU A 19 65.145 -12.514 -2.373 1.00 1.47 C ATOM 296 CD GLU A 19 65.313 -12.843 -0.889 1.00 2.01 C ATOM 297 OE1 GLU A 19 66.284 -13.501 -0.554 1.00 2.64 O ATOM 298 OE2 GLU A 19 64.467 -12.430 -0.112 1.00 2.50 O ATOM 0 H GLU A 19 67.791 -11.418 -4.433 1.00 0.62 H new ATOM 0 HA GLU A 19 64.922 -11.427 -4.593 1.00 0.64 H new ATOM 0 HB2 GLU A 19 67.128 -11.729 -2.729 1.00 0.75 H new ATOM 0 HB3 GLU A 19 66.018 -10.566 -2.030 1.00 0.75 H new ATOM 0 HG2 GLU A 19 64.114 -12.224 -2.578 1.00 1.47 H new ATOM 0 HG3 GLU A 19 65.354 -13.396 -2.978 1.00 1.47 H new ATOM 305 N PHE A 20 66.254 -8.511 -3.896 1.00 0.58 N ATOM 306 CA PHE A 20 65.905 -7.062 -3.837 1.00 0.59 C ATOM 307 C PHE A 20 65.497 -6.565 -5.227 1.00 0.53 C ATOM 308 O PHE A 20 64.573 -5.791 -5.374 1.00 0.54 O ATOM 309 CB PHE A 20 67.184 -6.365 -3.374 1.00 0.67 C ATOM 310 CG PHE A 20 67.072 -6.022 -1.908 1.00 1.04 C ATOM 311 CD1 PHE A 20 65.875 -5.502 -1.401 1.00 1.85 C ATOM 312 CD2 PHE A 20 68.165 -6.222 -1.056 1.00 1.87 C ATOM 313 CE1 PHE A 20 65.771 -5.183 -0.041 1.00 2.52 C ATOM 314 CE2 PHE A 20 68.060 -5.903 0.302 1.00 2.57 C ATOM 315 CZ PHE A 20 66.864 -5.384 0.810 1.00 2.67 C ATOM 0 H PHE A 20 67.243 -8.725 -3.768 1.00 0.58 H new ATOM 0 HA PHE A 20 65.068 -6.863 -3.167 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.044 -7.013 -3.541 1.00 0.67 H new ATOM 0 HB3 PHE A 20 67.349 -5.460 -3.958 1.00 0.67 H new ATOM 0 HD1 PHE A 20 65.032 -5.347 -2.058 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.089 -6.622 -1.447 1.00 1.87 H new ATOM 0 HE1 PHE A 20 64.848 -4.782 0.351 1.00 2.52 H new ATOM 0 HE2 PHE A 20 68.903 -6.057 0.959 1.00 2.57 H new ATOM 0 HZ PHE A 20 66.784 -5.138 1.859 1.00 2.67 H new ATOM 325 N LYS A 21 66.182 -7.007 -6.246 1.00 0.53 N ATOM 326 CA LYS A 21 65.838 -6.564 -7.627 1.00 0.53 C ATOM 327 C LYS A 21 64.355 -6.817 -7.913 1.00 0.50 C ATOM 328 O LYS A 21 63.672 -5.989 -8.483 1.00 0.63 O ATOM 329 CB LYS A 21 66.714 -7.421 -8.543 1.00 0.61 C ATOM 330 CG LYS A 21 66.822 -6.757 -9.917 1.00 0.68 C ATOM 331 CD LYS A 21 67.897 -7.466 -10.743 1.00 1.26 C ATOM 332 CE LYS A 21 68.069 -6.749 -12.084 1.00 1.85 C ATOM 333 NZ LYS A 21 67.576 -7.716 -13.104 1.00 1.94 N ATOM 0 H LYS A 21 66.966 -7.656 -6.182 1.00 0.53 H new ATOM 0 HA LYS A 21 66.010 -5.498 -7.774 1.00 0.53 H new ATOM 0 HB2 LYS A 21 67.706 -7.541 -8.107 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.287 -8.419 -8.643 1.00 0.61 H new ATOM 0 HG2 LYS A 21 65.862 -6.804 -10.432 1.00 0.68 H new ATOM 0 HG3 LYS A 21 67.072 -5.702 -9.804 1.00 0.68 H new ATOM 0 HD2 LYS A 21 68.842 -7.474 -10.199 1.00 1.26 H new ATOM 0 HD3 LYS A 21 67.616 -8.506 -10.908 1.00 1.26 H new ATOM 0 HE2 LYS A 21 67.498 -5.821 -12.111 1.00 1.85 H new ATOM 0 HE3 LYS A 21 69.112 -6.487 -12.260 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 67.662 -7.295 -14.051 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 68.143 -8.587 -13.059 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 66.579 -7.942 -12.915 1.00 1.94 H new ATOM 347 N ALA A 22 63.854 -7.957 -7.524 1.00 0.51 N ATOM 348 CA ALA A 22 62.416 -8.267 -7.776 1.00 0.60 C ATOM 349 C ALA A 22 61.519 -7.417 -6.871 1.00 0.51 C ATOM 350 O ALA A 22 60.355 -7.214 -7.152 1.00 0.50 O ATOM 351 CB ALA A 22 62.267 -9.749 -7.435 1.00 0.76 C ATOM 0 H ALA A 22 64.377 -8.688 -7.042 1.00 0.51 H new ATOM 0 HA ALA A 22 62.123 -8.050 -8.803 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.234 -10.057 -7.594 1.00 0.76 H new ATOM 0 HB2 ALA A 22 62.924 -10.338 -8.075 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.537 -9.911 -6.391 1.00 0.76 H new ATOM 357 N ALA A 23 62.049 -6.921 -5.788 1.00 0.51 N ATOM 358 CA ALA A 23 61.221 -6.088 -4.869 1.00 0.47 C ATOM 359 C ALA A 23 61.577 -4.608 -5.031 1.00 0.43 C ATOM 360 O ALA A 23 60.908 -3.738 -4.512 1.00 0.46 O ATOM 361 CB ALA A 23 61.577 -6.574 -3.465 1.00 0.58 C ATOM 0 H ALA A 23 63.018 -7.055 -5.499 1.00 0.51 H new ATOM 0 HA ALA A 23 60.155 -6.182 -5.075 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.007 -6.008 -2.729 1.00 0.58 H new ATOM 0 HB2 ALA A 23 61.336 -7.633 -3.375 1.00 0.58 H new ATOM 0 HB3 ALA A 23 62.643 -6.428 -3.289 1.00 0.58 H new ATOM 367 N PHE A 24 62.628 -4.316 -5.748 1.00 0.54 N ATOM 368 CA PHE A 24 63.028 -2.893 -5.941 1.00 0.56 C ATOM 369 C PHE A 24 62.515 -2.372 -7.286 1.00 0.56 C ATOM 370 O PHE A 24 62.088 -1.240 -7.402 1.00 0.60 O ATOM 371 CB PHE A 24 64.556 -2.907 -5.918 1.00 0.66 C ATOM 372 CG PHE A 24 65.080 -1.560 -6.356 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.242 -1.281 -7.718 1.00 1.45 C ATOM 374 CD2 PHE A 24 65.404 -0.591 -5.399 1.00 1.24 C ATOM 375 CE1 PHE A 24 65.728 -0.032 -8.123 1.00 1.61 C ATOM 376 CE2 PHE A 24 65.889 0.659 -5.805 1.00 1.24 C ATOM 377 CZ PHE A 24 66.051 0.937 -7.166 1.00 0.94 C ATOM 0 H PHE A 24 63.227 -5.001 -6.208 1.00 0.54 H new ATOM 0 HA PHE A 24 62.613 -2.241 -5.173 1.00 0.56 H new ATOM 0 HB2 PHE A 24 64.913 -3.139 -4.914 1.00 0.66 H new ATOM 0 HB3 PHE A 24 64.933 -3.688 -6.579 1.00 0.66 H new ATOM 0 HD1 PHE A 24 64.992 -2.029 -8.456 1.00 1.45 H new ATOM 0 HD2 PHE A 24 65.280 -0.807 -4.348 1.00 1.24 H new ATOM 0 HE1 PHE A 24 65.854 0.184 -9.174 1.00 1.61 H new ATOM 0 HE2 PHE A 24 66.138 1.408 -5.067 1.00 1.24 H new ATOM 0 HZ PHE A 24 66.426 1.900 -7.479 1.00 0.94 H new ATOM 387 N ASP A 25 62.554 -3.186 -8.306 1.00 0.58 N ATOM 388 CA ASP A 25 62.070 -2.732 -9.641 1.00 0.64 C ATOM 389 C ASP A 25 60.569 -2.435 -9.588 1.00 0.66 C ATOM 390 O ASP A 25 60.028 -1.764 -10.444 1.00 0.76 O ATOM 391 CB ASP A 25 62.355 -3.899 -10.587 1.00 0.68 C ATOM 392 CG ASP A 25 63.749 -3.738 -11.194 1.00 1.05 C ATOM 393 OD1 ASP A 25 64.250 -2.625 -11.190 1.00 1.78 O ATOM 394 OD2 ASP A 25 64.293 -4.729 -11.652 1.00 1.58 O ATOM 0 H ASP A 25 62.900 -4.145 -8.273 1.00 0.58 H new ATOM 0 HA ASP A 25 62.562 -1.816 -9.968 1.00 0.64 H new ATOM 0 HB2 ASP A 25 62.290 -4.843 -10.046 1.00 0.68 H new ATOM 0 HB3 ASP A 25 61.605 -3.932 -11.377 1.00 0.68 H new ATOM 399 N ILE A 26 59.893 -2.930 -8.589 1.00 0.61 N ATOM 400 CA ILE A 26 58.426 -2.677 -8.481 1.00 0.67 C ATOM 401 C ILE A 26 58.168 -1.313 -7.833 1.00 0.73 C ATOM 402 O ILE A 26 57.055 -0.989 -7.470 1.00 0.99 O ATOM 403 CB ILE A 26 57.897 -3.802 -7.596 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.202 -5.146 -8.259 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.384 -3.642 -7.422 1.00 0.83 C ATOM 406 CD1 ILE A 26 57.403 -6.251 -7.572 1.00 0.84 C ATOM 0 H ILE A 26 60.291 -3.499 -7.842 1.00 0.61 H new ATOM 0 HA ILE A 26 57.936 -2.660 -9.455 1.00 0.67 H new ATOM 0 HB ILE A 26 58.377 -3.762 -6.618 1.00 0.70 H new ATOM 0 HG12 ILE A 26 57.949 -5.106 -9.318 1.00 0.66 H new ATOM 0 HG13 ILE A 26 59.269 -5.361 -8.194 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.004 -4.445 -6.790 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.171 -2.680 -6.955 1.00 0.83 H new ATOM 0 HG23 ILE A 26 55.899 -3.687 -8.397 1.00 0.83 H new ATOM 0 HD11 ILE A 26 57.622 -7.207 -8.047 1.00 0.84 H new ATOM 0 HD12 ILE A 26 57.678 -6.297 -6.518 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.338 -6.038 -7.660 1.00 0.84 H new ATOM 418 N PHE A 27 59.187 -0.512 -7.682 1.00 0.57 N ATOM 419 CA PHE A 27 58.995 0.826 -7.055 1.00 0.63 C ATOM 420 C PHE A 27 59.937 1.852 -7.691 1.00 0.59 C ATOM 421 O PHE A 27 60.299 2.840 -7.081 1.00 0.67 O ATOM 422 CB PHE A 27 59.339 0.623 -5.580 1.00 0.70 C ATOM 423 CG PHE A 27 58.383 -0.378 -4.975 1.00 0.67 C ATOM 424 CD1 PHE A 27 57.063 -0.004 -4.691 1.00 1.44 C ATOM 425 CD2 PHE A 27 58.815 -1.680 -4.700 1.00 1.17 C ATOM 426 CE1 PHE A 27 56.177 -0.933 -4.133 1.00 1.65 C ATOM 427 CE2 PHE A 27 57.930 -2.609 -4.140 1.00 1.20 C ATOM 428 CZ PHE A 27 56.611 -2.235 -3.857 1.00 1.09 C ATOM 0 H PHE A 27 60.143 -0.726 -7.965 1.00 0.57 H new ATOM 0 HA PHE A 27 57.981 1.203 -7.190 1.00 0.63 H new ATOM 0 HB2 PHE A 27 60.365 0.269 -5.480 1.00 0.70 H new ATOM 0 HB3 PHE A 27 59.276 1.571 -5.047 1.00 0.70 H new ATOM 0 HD1 PHE A 27 56.729 1.001 -4.903 1.00 1.44 H new ATOM 0 HD2 PHE A 27 59.832 -1.969 -4.920 1.00 1.17 H new ATOM 0 HE1 PHE A 27 55.159 -0.645 -3.915 1.00 1.65 H new ATOM 0 HE2 PHE A 27 58.265 -3.613 -3.926 1.00 1.20 H new ATOM 0 HZ PHE A 27 55.928 -2.951 -3.425 1.00 1.09 H new ATOM 438 N VAL A 28 60.336 1.627 -8.913 1.00 0.58 N ATOM 439 CA VAL A 28 61.253 2.591 -9.587 1.00 0.59 C ATOM 440 C VAL A 28 60.459 3.498 -10.529 1.00 0.64 C ATOM 441 O VAL A 28 60.977 4.008 -11.502 1.00 0.73 O ATOM 442 CB VAL A 28 62.228 1.720 -10.378 1.00 0.60 C ATOM 443 CG1 VAL A 28 63.348 2.593 -10.947 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.827 0.659 -9.452 1.00 1.37 C ATOM 0 H VAL A 28 60.067 0.818 -9.474 1.00 0.58 H new ATOM 0 HA VAL A 28 61.768 3.239 -8.878 1.00 0.59 H new ATOM 0 HB VAL A 28 61.699 1.232 -11.197 1.00 0.60 H new ATOM 0 HG11 VAL A 28 64.043 1.971 -11.511 1.00 1.41 H new ATOM 0 HG12 VAL A 28 62.921 3.349 -11.606 1.00 1.41 H new ATOM 0 HG13 VAL A 28 63.879 3.082 -10.130 1.00 1.41 H new ATOM 0 HG21 VAL A 28 63.523 0.036 -10.014 1.00 1.37 H new ATOM 0 HG22 VAL A 28 63.356 1.147 -8.634 1.00 1.37 H new ATOM 0 HG23 VAL A 28 62.029 0.037 -9.047 1.00 1.37 H new ATOM 454 N LEU A 29 59.203 3.703 -10.250 1.00 0.75 N ATOM 455 CA LEU A 29 58.377 4.575 -11.131 1.00 0.91 C ATOM 456 C LEU A 29 59.054 5.936 -11.311 1.00 1.10 C ATOM 457 O LEU A 29 58.937 6.813 -10.479 1.00 1.54 O ATOM 458 CB LEU A 29 57.043 4.729 -10.401 1.00 1.17 C ATOM 459 CG LEU A 29 57.277 5.397 -9.044 1.00 1.49 C ATOM 460 CD1 LEU A 29 56.577 6.758 -9.017 1.00 2.09 C ATOM 461 CD2 LEU A 29 56.708 4.510 -7.934 1.00 1.73 C ATOM 0 H LEU A 29 58.712 3.305 -9.450 1.00 0.75 H new ATOM 0 HA LEU A 29 58.247 4.152 -12.127 1.00 0.91 H new ATOM 0 HB2 LEU A 29 56.356 5.328 -10.999 1.00 1.17 H new ATOM 0 HB3 LEU A 29 56.578 3.753 -10.262 1.00 1.17 H new ATOM 0 HG LEU A 29 58.347 5.535 -8.887 1.00 1.49 H new ATOM 0 HD11 LEU A 29 56.744 7.234 -8.051 1.00 2.09 H new ATOM 0 HD12 LEU A 29 56.981 7.391 -9.807 1.00 2.09 H new ATOM 0 HD13 LEU A 29 55.507 6.620 -9.174 1.00 2.09 H new ATOM 0 HD21 LEU A 29 56.874 4.985 -6.967 1.00 1.73 H new ATOM 0 HD22 LEU A 29 55.638 4.372 -8.091 1.00 1.73 H new ATOM 0 HD23 LEU A 29 57.206 3.540 -7.952 1.00 1.73 H new ATOM 473 N GLY A 30 59.761 6.117 -12.393 1.00 1.47 N ATOM 474 CA GLY A 30 60.446 7.421 -12.626 1.00 1.89 C ATOM 475 C GLY A 30 61.779 7.438 -11.876 1.00 1.94 C ATOM 476 O GLY A 30 62.362 6.408 -11.602 1.00 2.46 O ATOM 0 H GLY A 30 59.894 5.419 -13.125 1.00 1.47 H new ATOM 0 HA2 GLY A 30 60.615 7.570 -13.693 1.00 1.89 H new ATOM 0 HA3 GLY A 30 59.814 8.242 -12.286 1.00 1.89 H new ATOM 480 N ALA A 31 62.267 8.602 -11.541 1.00 1.89 N ATOM 481 CA ALA A 31 63.563 8.683 -10.808 1.00 2.14 C ATOM 482 C ALA A 31 64.683 8.057 -11.643 1.00 2.28 C ATOM 483 O ALA A 31 65.087 6.935 -11.414 1.00 2.46 O ATOM 484 CB ALA A 31 63.341 7.885 -9.523 1.00 1.97 C ATOM 0 H ALA A 31 61.825 9.499 -11.743 1.00 1.89 H new ATOM 0 HA ALA A 31 63.858 9.712 -10.603 1.00 2.14 H new ATOM 0 HB1 ALA A 31 64.253 7.896 -8.926 1.00 1.97 H new ATOM 0 HB2 ALA A 31 62.528 8.333 -8.952 1.00 1.97 H new ATOM 0 HB3 ALA A 31 63.084 6.856 -9.774 1.00 1.97 H new ATOM 490 N GLU A 32 65.188 8.776 -12.608 1.00 2.73 N ATOM 491 CA GLU A 32 66.282 8.220 -13.456 1.00 2.98 C ATOM 492 C GLU A 32 65.929 6.802 -13.910 1.00 2.33 C ATOM 493 O GLU A 32 66.794 5.996 -14.191 1.00 2.34 O ATOM 494 CB GLU A 32 67.514 8.205 -12.551 1.00 3.71 C ATOM 495 CG GLU A 32 68.762 8.525 -13.377 1.00 4.48 C ATOM 496 CD GLU A 32 69.423 9.793 -12.835 1.00 5.14 C ATOM 497 OE1 GLU A 32 69.215 10.096 -11.671 1.00 5.71 O ATOM 498 OE2 GLU A 32 70.127 10.440 -13.592 1.00 5.38 O ATOM 0 H GLU A 32 64.892 9.722 -12.846 1.00 2.73 H new ATOM 0 HA GLU A 32 66.447 8.809 -14.358 1.00 2.98 H new ATOM 0 HB2 GLU A 32 67.398 8.936 -11.750 1.00 3.71 H new ATOM 0 HB3 GLU A 32 67.619 7.228 -12.079 1.00 3.71 H new ATOM 0 HG2 GLU A 32 69.462 7.691 -13.335 1.00 4.48 H new ATOM 0 HG3 GLU A 32 68.492 8.662 -14.424 1.00 4.48 H new ATOM 505 N ASP A 33 64.664 6.491 -13.986 1.00 2.13 N ATOM 506 CA ASP A 33 64.255 5.125 -14.422 1.00 2.25 C ATOM 507 C ASP A 33 65.093 4.063 -13.704 1.00 1.67 C ATOM 508 O ASP A 33 65.542 3.105 -14.302 1.00 2.00 O ATOM 509 CB ASP A 33 64.525 5.093 -15.927 1.00 3.20 C ATOM 510 CG ASP A 33 64.036 3.765 -16.507 1.00 3.87 C ATOM 511 OD1 ASP A 33 63.701 2.888 -15.727 1.00 4.49 O ATOM 512 OD2 ASP A 33 64.003 3.647 -17.721 1.00 4.16 O ATOM 0 H ASP A 33 63.895 7.124 -13.765 1.00 2.13 H new ATOM 0 HA ASP A 33 63.211 4.914 -14.189 1.00 2.25 H new ATOM 0 HB2 ASP A 33 64.017 5.924 -16.416 1.00 3.20 H new ATOM 0 HB3 ASP A 33 65.591 5.215 -16.118 1.00 3.20 H new ATOM 517 N GLY A 34 65.307 4.225 -12.427 1.00 1.10 N ATOM 518 CA GLY A 34 66.114 3.222 -11.674 1.00 1.18 C ATOM 519 C GLY A 34 66.341 3.715 -10.244 1.00 0.92 C ATOM 520 O GLY A 34 67.382 3.493 -9.659 1.00 1.03 O ATOM 0 H GLY A 34 64.959 5.007 -11.873 1.00 1.10 H new ATOM 0 HA2 GLY A 34 65.599 2.262 -11.661 1.00 1.18 H new ATOM 0 HA3 GLY A 34 67.071 3.063 -12.171 1.00 1.18 H new ATOM 524 N CYS A 35 65.372 4.380 -9.677 1.00 0.78 N ATOM 525 CA CYS A 35 65.527 4.887 -8.282 1.00 0.68 C ATOM 526 C CYS A 35 64.159 4.968 -7.596 1.00 0.69 C ATOM 527 O CYS A 35 63.134 5.047 -8.244 1.00 0.89 O ATOM 528 CB CYS A 35 66.130 6.284 -8.432 1.00 0.78 C ATOM 529 SG CYS A 35 67.784 6.157 -9.157 1.00 1.27 S ATOM 0 H CYS A 35 64.478 4.595 -10.119 1.00 0.78 H new ATOM 0 HA CYS A 35 66.153 4.235 -7.673 1.00 0.68 H new ATOM 0 HB2 CYS A 35 65.491 6.901 -9.064 1.00 0.78 H new ATOM 0 HB3 CYS A 35 66.185 6.774 -7.460 1.00 0.78 H new ATOM 0 HG CYS A 35 68.110 4.904 -9.277 1.00 1.27 H new ATOM 535 N ILE A 36 64.133 4.950 -6.290 1.00 0.57 N ATOM 536 CA ILE A 36 62.827 5.028 -5.573 1.00 0.57 C ATOM 537 C ILE A 36 62.760 6.301 -4.726 1.00 0.50 C ATOM 538 O ILE A 36 63.765 6.911 -4.423 1.00 0.60 O ATOM 539 CB ILE A 36 62.785 3.787 -4.683 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.886 3.879 -3.623 1.00 0.60 C ATOM 541 CG2 ILE A 36 63.004 2.538 -5.537 1.00 0.72 C ATOM 542 CD1 ILE A 36 63.867 2.617 -2.758 1.00 0.75 C ATOM 0 H ILE A 36 64.956 4.885 -5.691 1.00 0.57 H new ATOM 0 HA ILE A 36 61.983 5.062 -6.261 1.00 0.57 H new ATOM 0 HB ILE A 36 61.813 3.726 -4.193 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.859 3.990 -4.102 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.734 4.761 -3.001 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.974 1.653 -4.902 1.00 0.72 H new ATOM 0 HG22 ILE A 36 62.219 2.470 -6.291 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.975 2.599 -6.029 1.00 0.72 H new ATOM 0 HD11 ILE A 36 64.651 2.682 -2.003 1.00 0.75 H new ATOM 0 HD12 ILE A 36 62.898 2.526 -2.268 1.00 0.75 H new ATOM 0 HD13 ILE A 36 64.039 1.743 -3.386 1.00 0.75 H new ATOM 554 N SER A 37 61.580 6.705 -4.345 1.00 0.54 N ATOM 555 CA SER A 37 61.443 7.939 -3.519 1.00 0.50 C ATOM 556 C SER A 37 61.820 7.646 -2.066 1.00 0.48 C ATOM 557 O SER A 37 61.744 6.522 -1.609 1.00 0.60 O ATOM 558 CB SER A 37 59.968 8.323 -3.623 1.00 0.55 C ATOM 559 OG SER A 37 59.862 9.655 -4.108 1.00 1.02 O ATOM 0 H SER A 37 60.704 6.234 -4.570 1.00 0.54 H new ATOM 0 HA SER A 37 62.098 8.740 -3.861 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.448 7.638 -4.293 1.00 0.55 H new ATOM 0 HB3 SER A 37 59.489 8.240 -2.647 1.00 0.55 H new ATOM 0 HG SER A 37 58.917 9.904 -4.177 1.00 1.02 H new ATOM 565 N THR A 38 62.226 8.646 -1.334 1.00 0.48 N ATOM 566 CA THR A 38 62.605 8.420 0.090 1.00 0.53 C ATOM 567 C THR A 38 61.459 7.735 0.840 1.00 0.53 C ATOM 568 O THR A 38 61.676 6.913 1.708 1.00 0.59 O ATOM 569 CB THR A 38 62.859 9.817 0.656 1.00 0.64 C ATOM 570 OG1 THR A 38 61.826 10.695 0.231 1.00 0.62 O ATOM 571 CG2 THR A 38 64.208 10.333 0.157 1.00 0.85 C ATOM 0 H THR A 38 62.312 9.609 -1.659 1.00 0.48 H new ATOM 0 HA THR A 38 63.478 7.775 0.189 1.00 0.53 H new ATOM 0 HB THR A 38 62.870 9.771 1.745 1.00 0.64 H new ATOM 0 HG1 THR A 38 61.987 11.590 0.595 1.00 0.62 H new ATOM 0 HG21 THR A 38 64.389 11.329 0.561 1.00 0.85 H new ATOM 0 HG22 THR A 38 64.999 9.659 0.486 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.200 10.379 -0.932 1.00 0.85 H new ATOM 579 N LYS A 39 60.239 8.069 0.514 1.00 0.60 N ATOM 580 CA LYS A 39 59.080 7.438 1.211 1.00 0.73 C ATOM 581 C LYS A 39 58.740 6.088 0.572 1.00 0.66 C ATOM 582 O LYS A 39 57.805 5.423 0.969 1.00 0.87 O ATOM 583 CB LYS A 39 57.924 8.422 1.026 1.00 0.90 C ATOM 584 CG LYS A 39 58.411 9.845 1.306 1.00 1.78 C ATOM 585 CD LYS A 39 58.262 10.694 0.042 1.00 2.12 C ATOM 586 CE LYS A 39 57.040 11.605 0.177 1.00 2.70 C ATOM 587 NZ LYS A 39 57.403 12.848 -0.558 1.00 2.96 N ATOM 0 H LYS A 39 59.995 8.751 -0.204 1.00 0.60 H new ATOM 0 HA LYS A 39 59.291 7.244 2.263 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.534 8.354 0.010 1.00 0.90 H new ATOM 0 HB3 LYS A 39 57.106 8.168 1.700 1.00 0.90 H new ATOM 0 HG2 LYS A 39 57.836 10.284 2.121 1.00 1.78 H new ATOM 0 HG3 LYS A 39 59.453 9.828 1.624 1.00 1.78 H new ATOM 0 HD2 LYS A 39 59.159 11.293 -0.114 1.00 2.12 H new ATOM 0 HD3 LYS A 39 58.153 10.050 -0.830 1.00 2.12 H new ATOM 0 HE2 LYS A 39 56.152 11.139 -0.250 1.00 2.70 H new ATOM 0 HE3 LYS A 39 56.818 11.816 1.223 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 56.613 13.523 -0.510 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 58.248 13.273 -0.125 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 57.602 12.618 -1.553 1.00 2.96 H new ATOM 601 N GLU A 40 59.490 5.678 -0.416 1.00 0.52 N ATOM 602 CA GLU A 40 59.200 4.372 -1.075 1.00 0.56 C ATOM 603 C GLU A 40 60.039 3.258 -0.442 1.00 0.52 C ATOM 604 O GLU A 40 59.560 2.168 -0.204 1.00 0.59 O ATOM 605 CB GLU A 40 59.592 4.569 -2.541 1.00 0.71 C ATOM 606 CG GLU A 40 58.477 5.321 -3.272 1.00 1.06 C ATOM 607 CD GLU A 40 57.335 4.355 -3.589 1.00 1.41 C ATOM 608 OE1 GLU A 40 56.606 4.008 -2.673 1.00 1.60 O ATOM 609 OE2 GLU A 40 57.206 3.980 -4.743 1.00 2.23 O ATOM 0 H GLU A 40 60.288 6.189 -0.794 1.00 0.52 H new ATOM 0 HA GLU A 40 58.155 4.082 -0.967 1.00 0.56 H new ATOM 0 HB2 GLU A 40 60.526 5.128 -2.607 1.00 0.71 H new ATOM 0 HB3 GLU A 40 59.765 3.603 -3.015 1.00 0.71 H new ATOM 0 HG2 GLU A 40 58.112 6.142 -2.655 1.00 1.06 H new ATOM 0 HG3 GLU A 40 58.862 5.760 -4.192 1.00 1.06 H new ATOM 616 N LEU A 41 61.287 3.522 -0.168 1.00 0.51 N ATOM 617 CA LEU A 41 62.152 2.476 0.448 1.00 0.54 C ATOM 618 C LEU A 41 61.600 2.069 1.817 1.00 0.56 C ATOM 619 O LEU A 41 61.804 0.964 2.276 1.00 0.70 O ATOM 620 CB LEU A 41 63.524 3.134 0.597 1.00 0.62 C ATOM 621 CG LEU A 41 63.364 4.499 1.267 1.00 0.64 C ATOM 622 CD1 LEU A 41 64.012 4.468 2.653 1.00 1.18 C ATOM 623 CD2 LEU A 41 64.043 5.568 0.410 1.00 1.40 C ATOM 0 H LEU A 41 61.745 4.416 -0.344 1.00 0.51 H new ATOM 0 HA LEU A 41 62.197 1.570 -0.157 1.00 0.54 H new ATOM 0 HB2 LEU A 41 64.181 2.500 1.192 1.00 0.62 H new ATOM 0 HB3 LEU A 41 63.992 3.249 -0.381 1.00 0.62 H new ATOM 0 HG LEU A 41 62.304 4.732 1.368 1.00 0.64 H new ATOM 0 HD11 LEU A 41 63.898 5.441 3.130 1.00 1.18 H new ATOM 0 HD12 LEU A 41 63.529 3.706 3.264 1.00 1.18 H new ATOM 0 HD13 LEU A 41 65.072 4.235 2.554 1.00 1.18 H new ATOM 0 HD21 LEU A 41 63.930 6.542 0.886 1.00 1.40 H new ATOM 0 HD22 LEU A 41 65.103 5.334 0.309 1.00 1.40 H new ATOM 0 HD23 LEU A 41 63.581 5.591 -0.577 1.00 1.40 H new ATOM 635 N GLY A 42 60.905 2.957 2.473 1.00 0.57 N ATOM 636 CA GLY A 42 60.343 2.623 3.812 1.00 0.60 C ATOM 637 C GLY A 42 59.517 1.339 3.717 1.00 0.55 C ATOM 638 O GLY A 42 59.839 0.336 4.324 1.00 0.57 O ATOM 0 H GLY A 42 60.702 3.899 2.140 1.00 0.57 H new ATOM 0 HA2 GLY A 42 61.149 2.496 4.534 1.00 0.60 H new ATOM 0 HA3 GLY A 42 59.720 3.442 4.171 1.00 0.60 H new ATOM 642 N LYS A 43 58.453 1.360 2.962 1.00 0.57 N ATOM 643 CA LYS A 43 57.606 0.139 2.833 1.00 0.58 C ATOM 644 C LYS A 43 58.426 -1.019 2.258 1.00 0.56 C ATOM 645 O LYS A 43 58.126 -2.175 2.485 1.00 0.60 O ATOM 646 CB LYS A 43 56.486 0.534 1.870 1.00 0.65 C ATOM 647 CG LYS A 43 57.037 0.616 0.446 1.00 0.99 C ATOM 648 CD LYS A 43 56.305 1.716 -0.325 1.00 1.28 C ATOM 649 CE LYS A 43 55.118 1.111 -1.076 1.00 1.53 C ATOM 650 NZ LYS A 43 53.912 1.685 -0.417 1.00 1.86 N ATOM 0 H LYS A 43 58.133 2.169 2.429 1.00 0.57 H new ATOM 0 HA LYS A 43 57.218 -0.196 3.795 1.00 0.58 H new ATOM 0 HB2 LYS A 43 55.679 -0.197 1.916 1.00 0.65 H new ATOM 0 HB3 LYS A 43 56.063 1.495 2.163 1.00 0.65 H new ATOM 0 HG2 LYS A 43 58.106 0.825 0.471 1.00 0.99 H new ATOM 0 HG3 LYS A 43 56.911 -0.342 -0.059 1.00 0.99 H new ATOM 0 HD2 LYS A 43 55.959 2.488 0.363 1.00 1.28 H new ATOM 0 HD3 LYS A 43 56.986 2.197 -1.027 1.00 1.28 H new ATOM 0 HE2 LYS A 43 55.149 1.367 -2.135 1.00 1.53 H new ATOM 0 HE3 LYS A 43 55.123 0.023 -1.011 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 53.056 1.316 -0.878 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 53.906 1.419 0.588 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 53.931 2.721 -0.501 1.00 1.86 H new ATOM 664 N VAL A 44 59.458 -0.721 1.517 1.00 0.54 N ATOM 665 CA VAL A 44 60.293 -1.810 0.931 1.00 0.56 C ATOM 666 C VAL A 44 61.173 -2.444 2.014 1.00 0.59 C ATOM 667 O VAL A 44 61.601 -3.575 1.894 1.00 0.57 O ATOM 668 CB VAL A 44 61.150 -1.120 -0.136 1.00 0.59 C ATOM 669 CG1 VAL A 44 62.385 -1.970 -0.443 1.00 1.36 C ATOM 670 CG2 VAL A 44 60.325 -0.950 -1.414 1.00 1.36 C ATOM 0 H VAL A 44 59.759 0.227 1.292 1.00 0.54 H new ATOM 0 HA VAL A 44 59.691 -2.614 0.508 1.00 0.56 H new ATOM 0 HB VAL A 44 61.467 -0.145 0.234 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.989 -1.473 -1.202 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.975 -2.096 0.465 1.00 1.36 H new ATOM 0 HG13 VAL A 44 62.072 -2.947 -0.811 1.00 1.36 H new ATOM 0 HG21 VAL A 44 60.931 -0.459 -2.176 1.00 1.36 H new ATOM 0 HG22 VAL A 44 60.009 -1.928 -1.776 1.00 1.36 H new ATOM 0 HG23 VAL A 44 59.446 -0.341 -1.202 1.00 1.36 H new ATOM 680 N MET A 45 61.448 -1.726 3.069 1.00 0.74 N ATOM 681 CA MET A 45 62.300 -2.296 4.152 1.00 0.84 C ATOM 682 C MET A 45 61.485 -3.266 5.013 1.00 0.86 C ATOM 683 O MET A 45 62.006 -4.224 5.548 1.00 0.89 O ATOM 684 CB MET A 45 62.748 -1.090 4.981 1.00 0.96 C ATOM 685 CG MET A 45 63.920 -0.396 4.283 1.00 1.12 C ATOM 686 SD MET A 45 65.477 -1.116 4.859 1.00 1.48 S ATOM 687 CE MET A 45 66.137 0.373 5.649 1.00 0.73 C ATOM 0 H MET A 45 61.121 -0.773 3.228 1.00 0.74 H new ATOM 0 HA MET A 45 63.147 -2.857 3.758 1.00 0.84 H new ATOM 0 HB2 MET A 45 61.920 -0.392 5.104 1.00 0.96 H new ATOM 0 HB3 MET A 45 63.045 -1.412 5.979 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.832 -0.509 3.202 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.901 0.673 4.494 1.00 1.12 H new ATOM 0 HE1 MET A 45 67.113 0.153 6.081 1.00 0.73 H new ATOM 0 HE2 MET A 45 66.238 1.164 4.906 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.457 0.699 6.436 1.00 0.73 H new ATOM 697 N ARG A 46 60.210 -3.025 5.149 1.00 0.94 N ATOM 698 CA ARG A 46 59.364 -3.934 5.977 1.00 1.04 C ATOM 699 C ARG A 46 59.040 -5.215 5.202 1.00 1.00 C ATOM 700 O ARG A 46 58.883 -6.274 5.776 1.00 1.04 O ATOM 701 CB ARG A 46 58.086 -3.141 6.255 1.00 1.21 C ATOM 702 CG ARG A 46 58.451 -1.720 6.688 1.00 1.04 C ATOM 703 CD ARG A 46 57.323 -1.141 7.544 1.00 1.77 C ATOM 704 NE ARG A 46 56.296 -0.681 6.568 1.00 2.29 N ATOM 705 CZ ARG A 46 55.529 0.334 6.856 1.00 2.76 C ATOM 706 NH1 ARG A 46 54.876 0.360 7.985 1.00 3.45 N ATOM 707 NH2 ARG A 46 55.417 1.326 6.015 1.00 3.10 N ATOM 0 H ARG A 46 59.717 -2.240 4.724 1.00 0.94 H new ATOM 0 HA ARG A 46 59.866 -4.238 6.895 1.00 1.04 H new ATOM 0 HB2 ARG A 46 57.462 -3.111 5.362 1.00 1.21 H new ATOM 0 HB3 ARG A 46 57.503 -3.632 7.035 1.00 1.21 H new ATOM 0 HG2 ARG A 46 59.383 -1.729 7.253 1.00 1.04 H new ATOM 0 HG3 ARG A 46 58.616 -1.093 5.812 1.00 1.04 H new ATOM 0 HD2 ARG A 46 56.916 -1.892 8.221 1.00 1.77 H new ATOM 0 HD3 ARG A 46 57.679 -0.316 8.161 1.00 1.77 H new ATOM 0 HE ARG A 46 56.192 -1.160 5.674 1.00 2.29 H new ATOM 0 HH11 ARG A 46 54.965 -0.414 8.644 1.00 3.45 H new ATOM 0 HH12 ARG A 46 54.277 1.154 8.209 1.00 3.45 H new ATOM 0 HH21 ARG A 46 55.929 1.307 5.133 1.00 3.10 H new ATOM 0 HH22 ARG A 46 54.817 2.120 6.240 1.00 3.10 H new ATOM 721 N MET A 47 58.937 -5.126 3.905 1.00 0.98 N ATOM 722 CA MET A 47 58.620 -6.341 3.100 1.00 1.04 C ATOM 723 C MET A 47 59.566 -7.486 3.470 1.00 0.99 C ATOM 724 O MET A 47 59.201 -8.644 3.422 1.00 1.07 O ATOM 725 CB MET A 47 58.830 -5.919 1.646 1.00 1.19 C ATOM 726 CG MET A 47 57.490 -5.945 0.909 1.00 1.37 C ATOM 727 SD MET A 47 57.701 -6.745 -0.701 1.00 1.89 S ATOM 728 CE MET A 47 56.653 -5.618 -1.651 1.00 1.30 C ATOM 0 H MET A 47 59.058 -4.267 3.368 1.00 0.98 H new ATOM 0 HA MET A 47 57.606 -6.700 3.278 1.00 1.04 H new ATOM 0 HB2 MET A 47 59.260 -4.918 1.605 1.00 1.19 H new ATOM 0 HB3 MET A 47 59.538 -6.590 1.160 1.00 1.19 H new ATOM 0 HG2 MET A 47 56.749 -6.483 1.500 1.00 1.37 H new ATOM 0 HG3 MET A 47 57.116 -4.930 0.776 1.00 1.37 H new ATOM 0 HE1 MET A 47 56.637 -5.929 -2.696 1.00 1.30 H new ATOM 0 HE2 MET A 47 55.639 -5.639 -1.251 1.00 1.30 H new ATOM 0 HE3 MET A 47 57.050 -4.605 -1.580 1.00 1.30 H new ATOM 738 N LEU A 48 60.778 -7.174 3.839 1.00 0.93 N ATOM 739 CA LEU A 48 61.743 -8.248 4.209 1.00 0.98 C ATOM 740 C LEU A 48 61.598 -8.604 5.692 1.00 1.32 C ATOM 741 O LEU A 48 61.818 -9.729 6.094 1.00 1.80 O ATOM 742 CB LEU A 48 63.124 -7.654 3.933 1.00 1.21 C ATOM 743 CG LEU A 48 63.229 -7.274 2.455 1.00 1.28 C ATOM 744 CD1 LEU A 48 63.659 -5.812 2.332 1.00 2.11 C ATOM 745 CD2 LEU A 48 64.266 -8.169 1.772 1.00 1.86 C ATOM 0 H LEU A 48 61.142 -6.223 3.900 1.00 0.93 H new ATOM 0 HA LEU A 48 61.574 -9.165 3.645 1.00 0.98 H new ATOM 0 HB2 LEU A 48 63.285 -6.776 4.558 1.00 1.21 H new ATOM 0 HB3 LEU A 48 63.900 -8.375 4.190 1.00 1.21 H new ATOM 0 HG LEU A 48 62.259 -7.408 1.976 1.00 1.28 H new ATOM 0 HD11 LEU A 48 63.734 -5.542 1.279 1.00 2.11 H new ATOM 0 HD12 LEU A 48 62.922 -5.174 2.819 1.00 2.11 H new ATOM 0 HD13 LEU A 48 64.629 -5.676 2.811 1.00 2.11 H new ATOM 0 HD21 LEU A 48 64.342 -7.899 0.719 1.00 1.86 H new ATOM 0 HD22 LEU A 48 65.235 -8.034 2.252 1.00 1.86 H new ATOM 0 HD23 LEU A 48 63.960 -9.212 1.859 1.00 1.86 H new ATOM 757 N GLY A 49 61.228 -7.654 6.507 1.00 1.36 N ATOM 758 CA GLY A 49 61.070 -7.943 7.961 1.00 1.95 C ATOM 759 C GLY A 49 61.408 -6.690 8.771 1.00 1.43 C ATOM 760 O GLY A 49 60.771 -6.391 9.762 1.00 1.92 O ATOM 0 H GLY A 49 61.029 -6.693 6.230 1.00 1.36 H new ATOM 0 HA2 GLY A 49 60.048 -8.260 8.171 1.00 1.95 H new ATOM 0 HA3 GLY A 49 61.724 -8.765 8.252 1.00 1.95 H new ATOM 764 N GLN A 50 62.406 -5.956 8.361 1.00 1.21 N ATOM 765 CA GLN A 50 62.782 -4.724 9.112 1.00 1.01 C ATOM 766 C GLN A 50 61.524 -3.944 9.504 1.00 1.02 C ATOM 767 O GLN A 50 60.474 -4.105 8.916 1.00 1.23 O ATOM 768 CB GLN A 50 63.637 -3.912 8.139 1.00 1.43 C ATOM 769 CG GLN A 50 64.840 -4.747 7.694 1.00 1.58 C ATOM 770 CD GLN A 50 66.105 -4.227 8.380 1.00 2.45 C ATOM 771 OE1 GLN A 50 67.010 -3.745 7.727 1.00 3.08 O ATOM 772 NE2 GLN A 50 66.207 -4.306 9.678 1.00 3.14 N ATOM 0 H GLN A 50 62.977 -6.155 7.540 1.00 1.21 H new ATOM 0 HA GLN A 50 63.319 -4.947 10.034 1.00 1.01 H new ATOM 0 HB2 GLN A 50 63.043 -3.621 7.273 1.00 1.43 H new ATOM 0 HB3 GLN A 50 63.976 -2.993 8.617 1.00 1.43 H new ATOM 0 HG2 GLN A 50 64.682 -5.795 7.946 1.00 1.58 H new ATOM 0 HG3 GLN A 50 64.953 -4.693 6.611 1.00 1.58 H new ATOM 0 HE21 GLN A 50 65.447 -4.710 10.226 1.00 3.14 H new ATOM 0 HE22 GLN A 50 67.046 -3.963 10.145 1.00 3.14 H new ATOM 781 N ASN A 51 61.621 -3.103 10.497 1.00 0.98 N ATOM 782 CA ASN A 51 60.427 -2.319 10.926 1.00 1.08 C ATOM 783 C ASN A 51 60.840 -0.898 11.318 1.00 0.93 C ATOM 784 O ASN A 51 60.485 -0.417 12.376 1.00 1.15 O ATOM 785 CB ASN A 51 59.876 -3.070 12.139 1.00 1.52 C ATOM 786 CG ASN A 51 59.653 -4.540 11.774 1.00 1.82 C ATOM 787 OD1 ASN A 51 58.983 -4.837 10.694 1.00 2.25 O flip ATOM 788 ND2 ASN A 51 60.094 -5.426 12.478 1.00 2.47 N flip ATOM 0 H ASN A 51 62.473 -2.925 11.029 1.00 0.98 H new ATOM 0 HA ASN A 51 59.686 -2.227 10.132 1.00 1.08 H new ATOM 0 HB2 ASN A 51 60.572 -2.994 12.974 1.00 1.52 H new ATOM 0 HB3 ASN A 51 58.938 -2.619 12.464 1.00 1.52 H new ATOM 0 HD21 ASN A 51 60.618 -5.194 13.322 1.00 2.47 H new ATOM 0 HD22 ASN A 51 59.941 -6.402 12.225 1.00 2.47 H new ATOM 795 N PRO A 52 61.580 -0.271 10.444 1.00 0.72 N ATOM 796 CA PRO A 52 62.051 1.112 10.695 1.00 0.80 C ATOM 797 C PRO A 52 60.899 2.109 10.536 1.00 0.80 C ATOM 798 O PRO A 52 60.077 1.984 9.650 1.00 0.80 O ATOM 799 CB PRO A 52 63.111 1.330 9.620 1.00 0.85 C ATOM 800 CG PRO A 52 62.749 0.385 8.519 1.00 0.79 C ATOM 801 CD PRO A 52 62.044 -0.789 9.152 1.00 0.71 C ATOM 0 HA PRO A 52 62.438 1.256 11.704 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.111 2.362 9.270 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.110 1.124 10.004 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.103 0.874 7.789 1.00 0.79 H new ATOM 0 HG3 PRO A 52 63.641 0.056 7.986 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.212 -1.133 8.538 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.717 -1.637 9.280 1.00 0.71 H new ATOM 809 N THR A 53 60.834 3.097 11.386 1.00 0.87 N ATOM 810 CA THR A 53 59.736 4.101 11.284 1.00 0.92 C ATOM 811 C THR A 53 59.896 4.930 10.007 1.00 0.82 C ATOM 812 O THR A 53 60.982 5.049 9.476 1.00 0.76 O ATOM 813 CB THR A 53 59.891 4.983 12.522 1.00 1.08 C ATOM 814 OG1 THR A 53 61.225 4.891 13.003 1.00 1.26 O ATOM 815 CG2 THR A 53 58.921 4.516 13.609 1.00 1.54 C ATOM 0 H THR A 53 61.494 3.253 12.148 1.00 0.87 H new ATOM 0 HA THR A 53 58.752 3.635 11.238 1.00 0.92 H new ATOM 0 HB THR A 53 59.669 6.018 12.261 1.00 1.08 H new ATOM 0 HG1 THR A 53 61.287 5.325 13.879 1.00 1.26 H new ATOM 0 HG21 THR A 53 59.033 5.146 14.491 1.00 1.54 H new ATOM 0 HG22 THR A 53 57.898 4.588 13.239 1.00 1.54 H new ATOM 0 HG23 THR A 53 59.140 3.481 13.872 1.00 1.54 H new ATOM 823 N PRO A 54 58.799 5.476 9.557 1.00 0.82 N ATOM 824 CA PRO A 54 58.808 6.303 8.325 1.00 0.75 C ATOM 825 C PRO A 54 59.444 7.671 8.599 1.00 0.73 C ATOM 826 O PRO A 54 60.230 8.167 7.816 1.00 0.69 O ATOM 827 CB PRO A 54 57.328 6.452 7.985 1.00 0.83 C ATOM 828 CG PRO A 54 56.608 6.271 9.284 1.00 0.94 C ATOM 829 CD PRO A 54 57.459 5.372 10.145 1.00 0.93 C ATOM 0 HA PRO A 54 59.386 5.858 7.515 1.00 0.75 H new ATOM 0 HB2 PRO A 54 57.120 7.430 7.552 1.00 0.83 H new ATOM 0 HB3 PRO A 54 57.015 5.707 7.254 1.00 0.83 H new ATOM 0 HG2 PRO A 54 56.448 7.232 9.772 1.00 0.94 H new ATOM 0 HG3 PRO A 54 55.625 5.829 9.121 1.00 0.94 H new ATOM 0 HD2 PRO A 54 57.454 5.696 11.186 1.00 0.93 H new ATOM 0 HD3 PRO A 54 57.096 4.344 10.129 1.00 0.93 H new ATOM 837 N GLU A 55 59.109 8.284 9.701 1.00 0.85 N ATOM 838 CA GLU A 55 59.696 9.619 10.019 1.00 0.87 C ATOM 839 C GLU A 55 61.190 9.485 10.329 1.00 0.84 C ATOM 840 O GLU A 55 61.954 10.414 10.155 1.00 0.82 O ATOM 841 CB GLU A 55 58.935 10.103 11.255 1.00 1.02 C ATOM 842 CG GLU A 55 58.952 11.633 11.295 1.00 1.48 C ATOM 843 CD GLU A 55 58.493 12.114 12.674 1.00 2.02 C ATOM 844 OE1 GLU A 55 58.388 11.287 13.563 1.00 2.53 O ATOM 845 OE2 GLU A 55 58.253 13.302 12.814 1.00 2.57 O ATOM 0 H GLU A 55 58.456 7.920 10.395 1.00 0.85 H new ATOM 0 HA GLU A 55 59.607 10.315 9.185 1.00 0.87 H new ATOM 0 HB2 GLU A 55 57.907 9.740 11.228 1.00 1.02 H new ATOM 0 HB3 GLU A 55 59.392 9.699 12.158 1.00 1.02 H new ATOM 0 HG2 GLU A 55 59.956 12.002 11.085 1.00 1.48 H new ATOM 0 HG3 GLU A 55 58.297 12.035 10.522 1.00 1.48 H new ATOM 852 N GLU A 56 61.611 8.339 10.789 1.00 0.88 N ATOM 853 CA GLU A 56 63.055 8.152 11.113 1.00 0.91 C ATOM 854 C GLU A 56 63.815 7.644 9.885 1.00 0.80 C ATOM 855 O GLU A 56 65.024 7.520 9.899 1.00 0.81 O ATOM 856 CB GLU A 56 63.076 7.105 12.227 1.00 1.00 C ATOM 857 CG GLU A 56 63.595 7.744 13.517 1.00 1.44 C ATOM 858 CD GLU A 56 63.764 6.666 14.587 1.00 1.39 C ATOM 859 OE1 GLU A 56 63.827 5.503 14.225 1.00 1.79 O ATOM 860 OE2 GLU A 56 63.827 7.021 15.754 1.00 2.00 O ATOM 0 H GLU A 56 61.019 7.525 10.955 1.00 0.88 H new ATOM 0 HA GLU A 56 63.533 9.083 11.417 1.00 0.91 H new ATOM 0 HB2 GLU A 56 62.074 6.705 12.384 1.00 1.00 H new ATOM 0 HB3 GLU A 56 63.712 6.267 11.942 1.00 1.00 H new ATOM 0 HG2 GLU A 56 64.548 8.240 13.332 1.00 1.44 H new ATOM 0 HG3 GLU A 56 62.899 8.508 13.862 1.00 1.44 H new ATOM 867 N LEU A 57 63.118 7.347 8.823 1.00 0.75 N ATOM 868 CA LEU A 57 63.805 6.847 7.598 1.00 0.70 C ATOM 869 C LEU A 57 64.357 8.020 6.784 1.00 0.67 C ATOM 870 O LEU A 57 65.467 7.978 6.290 1.00 0.71 O ATOM 871 CB LEU A 57 62.722 6.111 6.809 1.00 0.69 C ATOM 872 CG LEU A 57 62.643 4.659 7.281 1.00 1.00 C ATOM 873 CD1 LEU A 57 61.310 4.051 6.841 1.00 1.51 C ATOM 874 CD2 LEU A 57 63.795 3.860 6.669 1.00 1.41 C ATOM 0 H LEU A 57 62.104 7.429 8.750 1.00 0.75 H new ATOM 0 HA LEU A 57 64.649 6.199 7.834 1.00 0.70 H new ATOM 0 HB2 LEU A 57 61.759 6.602 6.948 1.00 0.69 H new ATOM 0 HB3 LEU A 57 62.947 6.146 5.743 1.00 0.69 H new ATOM 0 HG LEU A 57 62.716 4.626 8.368 1.00 1.00 H new ATOM 0 HD11 LEU A 57 61.254 3.016 7.177 1.00 1.51 H new ATOM 0 HD12 LEU A 57 60.489 4.620 7.278 1.00 1.51 H new ATOM 0 HD13 LEU A 57 61.236 4.084 5.754 1.00 1.51 H new ATOM 0 HD21 LEU A 57 63.739 2.825 7.005 1.00 1.41 H new ATOM 0 HD22 LEU A 57 63.723 3.893 5.582 1.00 1.41 H new ATOM 0 HD23 LEU A 57 64.745 4.293 6.983 1.00 1.41 H new ATOM 886 N GLN A 58 63.591 9.064 6.638 1.00 0.68 N ATOM 887 CA GLN A 58 64.071 10.239 5.855 1.00 0.72 C ATOM 888 C GLN A 58 65.353 10.804 6.474 1.00 0.71 C ATOM 889 O GLN A 58 66.175 11.387 5.797 1.00 0.79 O ATOM 890 CB GLN A 58 62.939 11.262 5.944 1.00 0.79 C ATOM 891 CG GLN A 58 62.325 11.467 4.556 1.00 1.09 C ATOM 892 CD GLN A 58 63.057 12.602 3.838 1.00 1.67 C ATOM 893 OE1 GLN A 58 64.334 12.771 4.043 1.00 2.37 O flip ATOM 894 NE2 GLN A 58 62.459 13.343 3.082 1.00 2.20 N flip ATOM 0 H GLN A 58 62.652 9.156 7.027 1.00 0.68 H new ATOM 0 HA GLN A 58 64.307 9.977 4.823 1.00 0.72 H new ATOM 0 HB2 GLN A 58 62.177 10.917 6.643 1.00 0.79 H new ATOM 0 HB3 GLN A 58 63.319 12.208 6.328 1.00 0.79 H new ATOM 0 HG2 GLN A 58 62.398 10.548 3.975 1.00 1.09 H new ATOM 0 HG3 GLN A 58 61.265 11.704 4.647 1.00 1.09 H new ATOM 0 HE21 GLN A 58 61.460 13.211 2.922 1.00 2.20 H new ATOM 0 HE22 GLN A 58 62.956 14.097 2.608 1.00 2.20 H new ATOM 903 N GLU A 59 65.527 10.636 7.756 1.00 0.70 N ATOM 904 CA GLU A 59 66.756 11.166 8.415 1.00 0.72 C ATOM 905 C GLU A 59 67.995 10.427 7.904 1.00 0.73 C ATOM 906 O GLU A 59 69.083 10.968 7.874 1.00 0.75 O ATOM 907 CB GLU A 59 66.551 10.900 9.908 1.00 0.75 C ATOM 908 CG GLU A 59 67.602 11.666 10.712 1.00 1.37 C ATOM 909 CD GLU A 59 68.310 10.708 11.671 1.00 1.66 C ATOM 910 OE1 GLU A 59 68.579 9.588 11.268 1.00 2.42 O ATOM 911 OE2 GLU A 59 68.573 11.110 12.794 1.00 2.02 O ATOM 0 H GLU A 59 64.874 10.156 8.375 1.00 0.70 H new ATOM 0 HA GLU A 59 66.911 12.224 8.206 1.00 0.72 H new ATOM 0 HB2 GLU A 59 65.550 11.210 10.209 1.00 0.75 H new ATOM 0 HB3 GLU A 59 66.629 9.832 10.112 1.00 0.75 H new ATOM 0 HG2 GLU A 59 68.326 12.125 10.039 1.00 1.37 H new ATOM 0 HG3 GLU A 59 67.130 12.474 11.271 1.00 1.37 H new ATOM 918 N MET A 60 67.841 9.196 7.501 1.00 0.79 N ATOM 919 CA MET A 60 69.013 8.426 6.994 1.00 0.84 C ATOM 920 C MET A 60 69.257 8.745 5.515 1.00 0.82 C ATOM 921 O MET A 60 70.377 8.728 5.045 1.00 0.96 O ATOM 922 CB MET A 60 68.630 6.956 7.170 1.00 0.93 C ATOM 923 CG MET A 60 69.896 6.114 7.331 1.00 1.27 C ATOM 924 SD MET A 60 69.507 4.374 7.022 1.00 1.65 S ATOM 925 CE MET A 60 68.524 4.092 8.515 1.00 0.97 C ATOM 0 H MET A 60 66.955 8.690 7.501 1.00 0.79 H new ATOM 0 HA MET A 60 69.931 8.674 7.527 1.00 0.84 H new ATOM 0 HB2 MET A 60 67.989 6.838 8.044 1.00 0.93 H new ATOM 0 HB3 MET A 60 68.059 6.612 6.307 1.00 0.93 H new ATOM 0 HG2 MET A 60 70.663 6.455 6.636 1.00 1.27 H new ATOM 0 HG3 MET A 60 70.300 6.234 8.336 1.00 1.27 H new ATOM 0 HE1 MET A 60 68.400 3.021 8.672 1.00 0.97 H new ATOM 0 HE2 MET A 60 69.034 4.527 9.374 1.00 0.97 H new ATOM 0 HE3 MET A 60 67.545 4.558 8.400 1.00 0.97 H new ATOM 935 N ILE A 61 68.218 9.035 4.781 1.00 0.76 N ATOM 936 CA ILE A 61 68.394 9.354 3.335 1.00 0.78 C ATOM 937 C ILE A 61 69.095 10.705 3.173 1.00 0.77 C ATOM 938 O ILE A 61 70.048 10.836 2.431 1.00 0.82 O ATOM 939 CB ILE A 61 66.976 9.411 2.766 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.434 7.990 2.612 1.00 0.90 C ATOM 941 CG2 ILE A 61 67.000 10.098 1.399 1.00 0.89 C ATOM 942 CD1 ILE A 61 64.904 8.024 2.611 1.00 0.98 C ATOM 0 H ILE A 61 67.256 9.065 5.119 1.00 0.76 H new ATOM 0 HA ILE A 61 69.009 8.615 2.821 1.00 0.78 H new ATOM 0 HB ILE A 61 66.335 9.975 3.443 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.799 7.549 1.685 1.00 0.90 H new ATOM 0 HG13 ILE A 61 66.794 7.362 3.427 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.989 10.138 0.994 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.388 11.111 1.508 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.641 9.535 0.720 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.518 7.011 2.501 1.00 0.98 H new ATOM 0 HD12 ILE A 61 64.549 8.448 3.550 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.554 8.638 1.781 1.00 0.98 H new ATOM 954 N ASP A 62 68.630 11.712 3.862 1.00 0.82 N ATOM 955 CA ASP A 62 69.272 13.052 3.746 1.00 0.90 C ATOM 956 C ASP A 62 70.795 12.914 3.802 1.00 0.85 C ATOM 957 O ASP A 62 71.514 13.530 3.041 1.00 0.91 O ATOM 958 CB ASP A 62 68.759 13.843 4.949 1.00 1.03 C ATOM 959 CG ASP A 62 69.216 15.298 4.838 1.00 1.58 C ATOM 960 OD1 ASP A 62 70.269 15.525 4.265 1.00 2.06 O ATOM 961 OD2 ASP A 62 68.504 16.161 5.326 1.00 2.24 O ATOM 0 H ASP A 62 67.835 11.665 4.499 1.00 0.82 H new ATOM 0 HA ASP A 62 69.033 13.545 2.804 1.00 0.90 H new ATOM 0 HB2 ASP A 62 67.671 13.795 4.991 1.00 1.03 H new ATOM 0 HB3 ASP A 62 69.134 13.403 5.873 1.00 1.03 H new ATOM 966 N GLU A 63 71.294 12.105 4.697 1.00 0.84 N ATOM 967 CA GLU A 63 72.771 11.925 4.799 1.00 0.91 C ATOM 968 C GLU A 63 73.265 11.003 3.681 1.00 1.01 C ATOM 969 O GLU A 63 74.437 10.970 3.362 1.00 1.32 O ATOM 970 CB GLU A 63 72.998 11.279 6.166 1.00 0.99 C ATOM 971 CG GLU A 63 72.283 12.098 7.243 1.00 1.35 C ATOM 972 CD GLU A 63 72.632 11.542 8.624 1.00 1.55 C ATOM 973 OE1 GLU A 63 73.653 11.941 9.161 1.00 2.14 O ATOM 974 OE2 GLU A 63 71.873 10.727 9.122 1.00 2.00 O ATOM 0 H GLU A 63 70.743 11.561 5.362 1.00 0.84 H new ATOM 0 HA GLU A 63 73.312 12.866 4.700 1.00 0.91 H new ATOM 0 HB2 GLU A 63 72.623 10.256 6.163 1.00 0.99 H new ATOM 0 HB3 GLU A 63 74.065 11.227 6.383 1.00 0.99 H new ATOM 0 HG2 GLU A 63 72.580 13.145 7.175 1.00 1.35 H new ATOM 0 HG3 GLU A 63 71.205 12.061 7.087 1.00 1.35 H new ATOM 981 N VAL A 64 72.379 10.256 3.084 1.00 0.92 N ATOM 982 CA VAL A 64 72.793 9.337 1.985 1.00 1.07 C ATOM 983 C VAL A 64 72.587 10.013 0.627 1.00 1.13 C ATOM 984 O VAL A 64 73.433 9.951 -0.243 1.00 1.54 O ATOM 985 CB VAL A 64 71.878 8.121 2.123 1.00 1.23 C ATOM 986 CG1 VAL A 64 72.166 7.132 0.991 1.00 2.24 C ATOM 987 CG2 VAL A 64 72.134 7.441 3.470 1.00 1.42 C ATOM 0 H VAL A 64 71.384 10.241 3.309 1.00 0.92 H new ATOM 0 HA VAL A 64 73.846 9.064 2.047 1.00 1.07 H new ATOM 0 HB VAL A 64 70.838 8.442 2.068 1.00 1.23 H new ATOM 0 HG11 VAL A 64 71.513 6.265 1.090 1.00 2.24 H new ATOM 0 HG12 VAL A 64 71.984 7.615 0.031 1.00 2.24 H new ATOM 0 HG13 VAL A 64 73.206 6.811 1.044 1.00 2.24 H new ATOM 0 HG21 VAL A 64 71.482 6.573 3.569 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.175 7.121 3.524 1.00 1.42 H new ATOM 0 HG23 VAL A 64 71.928 8.144 4.277 1.00 1.42 H new ATOM 997 N ASP A 65 71.468 10.658 0.440 1.00 1.00 N ATOM 998 CA ASP A 65 71.208 11.339 -0.862 1.00 1.14 C ATOM 999 C ASP A 65 71.470 12.841 -0.734 1.00 1.45 C ATOM 1000 O ASP A 65 70.738 13.656 -1.259 1.00 1.74 O ATOM 1001 CB ASP A 65 69.731 11.074 -1.158 1.00 1.21 C ATOM 1002 CG ASP A 65 69.513 11.032 -2.672 1.00 2.09 C ATOM 1003 OD1 ASP A 65 70.041 10.131 -3.302 1.00 2.83 O ATOM 1004 OD2 ASP A 65 68.823 11.903 -3.176 1.00 2.63 O ATOM 0 H ASP A 65 70.723 10.743 1.131 1.00 1.00 H new ATOM 0 HA ASP A 65 71.855 10.972 -1.658 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.423 10.130 -0.709 1.00 1.21 H new ATOM 0 HB3 ASP A 65 69.114 11.855 -0.713 1.00 1.21 H new ATOM 1043 N SER A 69 68.244 14.117 -4.956 1.00 1.42 N ATOM 1044 CA SER A 69 67.009 14.949 -4.893 1.00 1.79 C ATOM 1045 C SER A 69 65.925 14.224 -4.092 1.00 1.42 C ATOM 1046 O SER A 69 64.746 14.367 -4.350 1.00 1.97 O ATOM 1047 CB SER A 69 66.574 15.125 -6.348 1.00 2.79 C ATOM 1048 OG SER A 69 66.100 16.451 -6.538 1.00 3.72 O ATOM 0 HA SER A 69 67.181 15.907 -4.401 1.00 1.79 H new ATOM 0 HB2 SER A 69 67.411 14.926 -7.017 1.00 2.79 H new ATOM 0 HB3 SER A 69 65.791 14.408 -6.595 1.00 2.79 H new ATOM 0 HG SER A 69 65.821 16.568 -7.470 1.00 3.72 H new ATOM 1054 N GLY A 70 66.316 13.446 -3.119 1.00 1.01 N ATOM 1055 CA GLY A 70 65.310 12.714 -2.300 1.00 1.07 C ATOM 1056 C GLY A 70 64.979 11.380 -2.972 1.00 0.84 C ATOM 1057 O GLY A 70 63.876 10.882 -2.873 1.00 0.87 O ATOM 0 H GLY A 70 67.289 13.286 -2.857 1.00 1.01 H new ATOM 0 HA2 GLY A 70 65.698 12.541 -1.296 1.00 1.07 H new ATOM 0 HA3 GLY A 70 64.406 13.314 -2.193 1.00 1.07 H new ATOM 1061 N THR A 71 65.927 10.799 -3.655 1.00 0.70 N ATOM 1062 CA THR A 71 65.666 9.496 -4.333 1.00 0.55 C ATOM 1063 C THR A 71 66.906 8.600 -4.256 1.00 0.54 C ATOM 1064 O THR A 71 67.997 9.001 -4.610 1.00 0.72 O ATOM 1065 CB THR A 71 65.356 9.860 -5.785 1.00 0.60 C ATOM 1066 OG1 THR A 71 66.418 10.644 -6.310 1.00 0.83 O ATOM 1067 CG2 THR A 71 64.051 10.655 -5.847 1.00 0.81 C ATOM 0 H THR A 71 66.870 11.169 -3.773 1.00 0.70 H new ATOM 0 HA THR A 71 64.849 8.945 -3.868 1.00 0.55 H new ATOM 0 HB THR A 71 65.250 8.949 -6.375 1.00 0.60 H new ATOM 0 HG1 THR A 71 67.252 10.418 -5.847 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.831 10.914 -6.883 1.00 0.81 H new ATOM 0 HG22 THR A 71 63.238 10.052 -5.444 1.00 0.81 H new ATOM 0 HG23 THR A 71 64.152 11.567 -5.259 1.00 0.81 H new ATOM 1075 N VAL A 72 66.746 7.388 -3.800 1.00 0.52 N ATOM 1076 CA VAL A 72 67.919 6.466 -3.705 1.00 0.65 C ATOM 1077 C VAL A 72 67.873 5.415 -4.812 1.00 0.56 C ATOM 1078 O VAL A 72 66.835 5.131 -5.377 1.00 0.57 O ATOM 1079 CB VAL A 72 67.826 5.783 -2.335 1.00 0.92 C ATOM 1080 CG1 VAL A 72 68.457 6.680 -1.277 1.00 1.52 C ATOM 1081 CG2 VAL A 72 66.362 5.513 -1.966 1.00 1.23 C ATOM 0 H VAL A 72 65.858 6.995 -3.489 1.00 0.52 H new ATOM 0 HA VAL A 72 68.853 7.017 -3.817 1.00 0.65 H new ATOM 0 HB VAL A 72 68.358 4.833 -2.381 1.00 0.92 H new ATOM 0 HG11 VAL A 72 68.391 6.195 -0.303 1.00 1.52 H new ATOM 0 HG12 VAL A 72 69.504 6.855 -1.525 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.928 7.632 -1.245 1.00 1.52 H new ATOM 0 HG21 VAL A 72 66.316 5.028 -0.991 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.816 6.456 -1.928 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.912 4.863 -2.716 1.00 1.23 H new ATOM 1091 N ASP A 73 68.996 4.824 -5.111 1.00 0.64 N ATOM 1092 CA ASP A 73 69.036 3.775 -6.165 1.00 0.70 C ATOM 1093 C ASP A 73 69.522 2.461 -5.553 1.00 0.70 C ATOM 1094 O ASP A 73 69.771 2.378 -4.366 1.00 0.71 O ATOM 1095 CB ASP A 73 70.035 4.288 -7.202 1.00 0.85 C ATOM 1096 CG ASP A 73 71.289 4.802 -6.492 1.00 1.25 C ATOM 1097 OD1 ASP A 73 71.442 4.511 -5.317 1.00 1.72 O ATOM 1098 OD2 ASP A 73 72.075 5.477 -7.135 1.00 1.91 O ATOM 0 H ASP A 73 69.892 5.024 -4.667 1.00 0.64 H new ATOM 0 HA ASP A 73 68.059 3.587 -6.610 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.298 3.489 -7.895 1.00 0.85 H new ATOM 0 HB3 ASP A 73 69.585 5.087 -7.792 1.00 0.85 H new ATOM 1103 N PHE A 74 69.658 1.433 -6.340 1.00 0.81 N ATOM 1104 CA PHE A 74 70.128 0.135 -5.779 1.00 0.87 C ATOM 1105 C PHE A 74 71.517 0.302 -5.160 1.00 0.76 C ATOM 1106 O PHE A 74 71.954 -0.508 -4.366 1.00 0.74 O ATOM 1107 CB PHE A 74 70.180 -0.822 -6.970 1.00 1.04 C ATOM 1108 CG PHE A 74 70.088 -2.245 -6.477 1.00 1.34 C ATOM 1109 CD1 PHE A 74 68.837 -2.811 -6.200 1.00 2.16 C ATOM 1110 CD2 PHE A 74 71.253 -3.001 -6.296 1.00 2.11 C ATOM 1111 CE1 PHE A 74 68.752 -4.131 -5.742 1.00 3.14 C ATOM 1112 CE2 PHE A 74 71.167 -4.320 -5.838 1.00 3.02 C ATOM 1113 CZ PHE A 74 69.917 -4.886 -5.561 1.00 3.42 C ATOM 0 H PHE A 74 69.466 1.433 -7.342 1.00 0.81 H new ATOM 0 HA PHE A 74 69.471 -0.236 -4.992 1.00 0.87 H new ATOM 0 HB2 PHE A 74 69.360 -0.610 -7.656 1.00 1.04 H new ATOM 0 HB3 PHE A 74 71.106 -0.678 -7.526 1.00 1.04 H new ATOM 0 HD1 PHE A 74 67.938 -2.229 -6.340 1.00 2.16 H new ATOM 0 HD2 PHE A 74 72.218 -2.566 -6.510 1.00 2.11 H new ATOM 0 HE1 PHE A 74 67.787 -4.567 -5.528 1.00 3.14 H new ATOM 0 HE2 PHE A 74 72.066 -4.902 -5.698 1.00 3.02 H new ATOM 0 HZ PHE A 74 69.851 -5.905 -5.208 1.00 3.42 H new ATOM 1123 N ASP A 75 72.213 1.348 -5.511 1.00 0.79 N ATOM 1124 CA ASP A 75 73.571 1.564 -4.937 1.00 0.78 C ATOM 1125 C ASP A 75 73.459 2.248 -3.572 1.00 0.71 C ATOM 1126 O ASP A 75 74.152 1.903 -2.636 1.00 0.67 O ATOM 1127 CB ASP A 75 74.287 2.471 -5.938 1.00 0.96 C ATOM 1128 CG ASP A 75 75.421 1.692 -6.609 1.00 1.50 C ATOM 1129 OD1 ASP A 75 75.986 0.830 -5.957 1.00 2.18 O ATOM 1130 OD2 ASP A 75 75.704 1.972 -7.762 1.00 1.99 O ATOM 0 H ASP A 75 71.901 2.062 -6.170 1.00 0.79 H new ATOM 0 HA ASP A 75 74.110 0.629 -4.782 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.583 2.829 -6.689 1.00 0.96 H new ATOM 0 HB3 ASP A 75 74.685 3.349 -5.430 1.00 0.96 H new ATOM 1135 N GLU A 76 72.586 3.212 -3.450 1.00 0.74 N ATOM 1136 CA GLU A 76 72.428 3.909 -2.143 1.00 0.72 C ATOM 1137 C GLU A 76 71.551 3.073 -1.208 1.00 0.61 C ATOM 1138 O GLU A 76 71.926 2.775 -0.091 1.00 0.60 O ATOM 1139 CB GLU A 76 71.745 5.236 -2.479 1.00 0.82 C ATOM 1140 CG GLU A 76 72.648 6.057 -3.401 1.00 0.96 C ATOM 1141 CD GLU A 76 73.203 7.260 -2.635 1.00 1.36 C ATOM 1142 OE1 GLU A 76 73.604 7.078 -1.497 1.00 2.01 O ATOM 1143 OE2 GLU A 76 73.217 8.341 -3.198 1.00 2.14 O ATOM 0 H GLU A 76 71.977 3.546 -4.197 1.00 0.74 H new ATOM 0 HA GLU A 76 73.381 4.062 -1.636 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.786 5.051 -2.963 1.00 0.82 H new ATOM 0 HB3 GLU A 76 71.539 5.793 -1.565 1.00 0.82 H new ATOM 0 HG2 GLU A 76 73.466 5.439 -3.770 1.00 0.96 H new ATOM 0 HG3 GLU A 76 72.086 6.395 -4.271 1.00 0.96 H new ATOM 1150 N PHE A 77 70.386 2.690 -1.656 1.00 0.60 N ATOM 1151 CA PHE A 77 69.490 1.870 -0.791 1.00 0.54 C ATOM 1152 C PHE A 77 70.294 0.780 -0.080 1.00 0.48 C ATOM 1153 O PHE A 77 70.352 0.728 1.133 1.00 0.55 O ATOM 1154 CB PHE A 77 68.474 1.248 -1.748 1.00 0.61 C ATOM 1155 CG PHE A 77 67.533 0.356 -0.974 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.913 0.834 0.186 1.00 1.52 C ATOM 1157 CD2 PHE A 77 67.282 -0.949 -1.416 1.00 1.30 C ATOM 1158 CE1 PHE A 77 66.041 0.009 0.905 1.00 1.78 C ATOM 1159 CE2 PHE A 77 66.408 -1.775 -0.697 1.00 1.38 C ATOM 1160 CZ PHE A 77 65.789 -1.296 0.464 1.00 1.25 C ATOM 0 H PHE A 77 70.017 2.909 -2.581 1.00 0.60 H new ATOM 0 HA PHE A 77 69.008 2.465 -0.016 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.913 2.031 -2.258 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.988 0.672 -2.517 1.00 0.61 H new ATOM 0 HD1 PHE A 77 67.108 1.840 0.526 1.00 1.52 H new ATOM 0 HD2 PHE A 77 67.762 -1.318 -2.310 1.00 1.30 H new ATOM 0 HE1 PHE A 77 65.562 0.379 1.800 1.00 1.78 H new ATOM 0 HE2 PHE A 77 66.212 -2.781 -1.038 1.00 1.38 H new ATOM 0 HZ PHE A 77 65.117 -1.933 1.020 1.00 1.25 H new ATOM 1170 N LEU A 78 70.917 -0.094 -0.824 1.00 0.46 N ATOM 1171 CA LEU A 78 71.715 -1.180 -0.188 1.00 0.49 C ATOM 1172 C LEU A 78 72.577 -0.610 0.941 1.00 0.48 C ATOM 1173 O LEU A 78 72.567 -1.101 2.052 1.00 0.54 O ATOM 1174 CB LEU A 78 72.594 -1.733 -1.310 1.00 0.56 C ATOM 1175 CG LEU A 78 72.071 -3.106 -1.737 1.00 0.78 C ATOM 1176 CD1 LEU A 78 70.923 -2.929 -2.732 1.00 1.70 C ATOM 1177 CD2 LEU A 78 73.201 -3.897 -2.399 1.00 0.70 C ATOM 0 H LEU A 78 70.907 -0.102 -1.844 1.00 0.46 H new ATOM 0 HA LEU A 78 71.086 -1.952 0.254 1.00 0.49 H new ATOM 0 HB2 LEU A 78 72.590 -1.050 -2.160 1.00 0.56 H new ATOM 0 HB3 LEU A 78 73.627 -1.815 -0.971 1.00 0.56 H new ATOM 0 HG LEU A 78 71.712 -3.646 -0.861 1.00 0.78 H new ATOM 0 HD11 LEU A 78 70.551 -3.907 -3.036 1.00 1.70 H new ATOM 0 HD12 LEU A 78 70.118 -2.364 -2.262 1.00 1.70 H new ATOM 0 HD13 LEU A 78 71.281 -2.389 -3.608 1.00 1.70 H new ATOM 0 HD21 LEU A 78 72.830 -4.876 -2.704 1.00 0.70 H new ATOM 0 HD22 LEU A 78 73.559 -3.356 -3.275 1.00 0.70 H new ATOM 0 HD23 LEU A 78 74.020 -4.024 -1.691 1.00 0.70 H new ATOM 1189 N VAL A 79 73.323 0.425 0.667 1.00 0.46 N ATOM 1190 CA VAL A 79 74.182 1.026 1.728 1.00 0.51 C ATOM 1191 C VAL A 79 73.345 1.320 2.975 1.00 0.53 C ATOM 1192 O VAL A 79 73.817 1.224 4.090 1.00 0.64 O ATOM 1193 CB VAL A 79 74.713 2.323 1.121 1.00 0.54 C ATOM 1194 CG1 VAL A 79 75.692 2.980 2.096 1.00 0.67 C ATOM 1195 CG2 VAL A 79 75.434 2.013 -0.192 1.00 0.62 C ATOM 0 H VAL A 79 73.375 0.880 -0.244 1.00 0.46 H new ATOM 0 HA VAL A 79 74.990 0.361 2.034 1.00 0.51 H new ATOM 0 HB VAL A 79 73.881 3.001 0.929 1.00 0.54 H new ATOM 0 HG11 VAL A 79 76.071 3.906 1.663 1.00 0.67 H new ATOM 0 HG12 VAL A 79 75.180 3.201 3.032 1.00 0.67 H new ATOM 0 HG13 VAL A 79 76.524 2.302 2.288 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.813 2.938 -0.626 1.00 0.62 H new ATOM 0 HG22 VAL A 79 76.265 1.335 0.001 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.738 1.545 -0.888 1.00 0.62 H new ATOM 1205 N MET A 80 72.104 1.678 2.793 1.00 0.52 N ATOM 1206 CA MET A 80 71.234 1.977 3.966 1.00 0.60 C ATOM 1207 C MET A 80 70.785 0.674 4.634 1.00 0.62 C ATOM 1208 O MET A 80 70.525 0.632 5.821 1.00 0.71 O ATOM 1209 CB MET A 80 70.033 2.726 3.389 1.00 0.66 C ATOM 1210 CG MET A 80 70.225 4.231 3.589 1.00 1.11 C ATOM 1211 SD MET A 80 68.626 5.067 3.453 1.00 1.23 S ATOM 1212 CE MET A 80 68.279 4.618 1.736 1.00 0.86 C ATOM 0 H MET A 80 71.654 1.777 1.883 1.00 0.52 H new ATOM 0 HA MET A 80 71.751 2.563 4.726 1.00 0.60 H new ATOM 0 HB2 MET A 80 69.926 2.500 2.328 1.00 0.66 H new ATOM 0 HB3 MET A 80 69.116 2.397 3.879 1.00 0.66 H new ATOM 0 HG2 MET A 80 70.667 4.425 4.566 1.00 1.11 H new ATOM 0 HG3 MET A 80 70.917 4.622 2.843 1.00 1.11 H new ATOM 0 HE1 MET A 80 67.472 5.242 1.353 1.00 0.86 H new ATOM 0 HE2 MET A 80 69.174 4.770 1.132 1.00 0.86 H new ATOM 0 HE3 MET A 80 67.982 3.570 1.687 1.00 0.86 H new ATOM 1222 N MET A 81 70.695 -0.390 3.883 1.00 0.61 N ATOM 1223 CA MET A 81 70.266 -1.688 4.477 1.00 0.72 C ATOM 1224 C MET A 81 71.401 -2.284 5.314 1.00 0.79 C ATOM 1225 O MET A 81 71.253 -2.529 6.495 1.00 0.91 O ATOM 1226 CB MET A 81 69.952 -2.588 3.281 1.00 0.75 C ATOM 1227 CG MET A 81 68.473 -2.977 3.307 1.00 1.01 C ATOM 1228 SD MET A 81 68.130 -3.947 4.797 1.00 1.71 S ATOM 1229 CE MET A 81 68.144 -5.578 4.013 1.00 1.66 C ATOM 0 H MET A 81 70.900 -0.416 2.884 1.00 0.61 H new ATOM 0 HA MET A 81 69.407 -1.576 5.138 1.00 0.72 H new ATOM 0 HB2 MET A 81 70.186 -2.069 2.351 1.00 0.75 H new ATOM 0 HB3 MET A 81 70.574 -3.482 3.312 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.850 -2.082 3.291 1.00 1.01 H new ATOM 0 HG3 MET A 81 68.222 -3.556 2.418 1.00 1.01 H new ATOM 0 HE1 MET A 81 68.580 -6.307 4.697 1.00 1.66 H new ATOM 0 HE2 MET A 81 67.123 -5.874 3.770 1.00 1.66 H new ATOM 0 HE3 MET A 81 68.737 -5.537 3.099 1.00 1.66 H new ATOM 1239 N VAL A 82 72.534 -2.517 4.710 1.00 0.78 N ATOM 1240 CA VAL A 82 73.679 -3.096 5.470 1.00 0.90 C ATOM 1241 C VAL A 82 73.933 -2.280 6.740 1.00 0.94 C ATOM 1242 O VAL A 82 74.406 -2.791 7.735 1.00 1.13 O ATOM 1243 CB VAL A 82 74.873 -2.995 4.521 1.00 0.98 C ATOM 1244 CG1 VAL A 82 74.639 -3.897 3.308 1.00 1.83 C ATOM 1245 CG2 VAL A 82 75.031 -1.547 4.056 1.00 1.38 C ATOM 0 H VAL A 82 72.717 -2.332 3.724 1.00 0.78 H new ATOM 0 HA VAL A 82 73.492 -4.123 5.783 1.00 0.90 H new ATOM 0 HB VAL A 82 75.778 -3.312 5.040 1.00 0.98 H new ATOM 0 HG11 VAL A 82 75.490 -3.825 2.631 1.00 1.83 H new ATOM 0 HG12 VAL A 82 74.525 -4.929 3.639 1.00 1.83 H new ATOM 0 HG13 VAL A 82 73.735 -3.580 2.788 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.882 -1.473 3.379 1.00 1.38 H new ATOM 0 HG22 VAL A 82 74.126 -1.231 3.537 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.198 -0.904 4.920 1.00 1.38 H new ATOM 1255 N ARG A 83 73.621 -1.012 6.713 1.00 0.84 N ATOM 1256 CA ARG A 83 73.844 -0.162 7.917 1.00 0.93 C ATOM 1257 C ARG A 83 72.731 -0.394 8.943 1.00 0.93 C ATOM 1258 O ARG A 83 72.894 -0.136 10.119 1.00 1.23 O ATOM 1259 CB ARG A 83 73.804 1.276 7.399 1.00 0.95 C ATOM 1260 CG ARG A 83 74.047 2.244 8.559 1.00 1.53 C ATOM 1261 CD ARG A 83 73.433 3.605 8.224 1.00 1.50 C ATOM 1262 NE ARG A 83 74.220 4.587 9.022 1.00 1.75 N ATOM 1263 CZ ARG A 83 73.638 5.649 9.507 1.00 2.02 C ATOM 1264 NH1 ARG A 83 72.847 6.362 8.754 1.00 2.44 N ATOM 1265 NH2 ARG A 83 73.849 5.998 10.746 1.00 2.58 N ATOM 0 H ARG A 83 73.221 -0.528 5.909 1.00 0.84 H new ATOM 0 HA ARG A 83 74.786 -0.390 8.415 1.00 0.93 H new ATOM 0 HB2 ARG A 83 74.562 1.417 6.629 1.00 0.95 H new ATOM 0 HB3 ARG A 83 72.838 1.481 6.937 1.00 0.95 H new ATOM 0 HG2 ARG A 83 73.606 1.849 9.474 1.00 1.53 H new ATOM 0 HG3 ARG A 83 75.117 2.350 8.740 1.00 1.53 H new ATOM 0 HD2 ARG A 83 73.501 3.818 7.157 1.00 1.50 H new ATOM 0 HD3 ARG A 83 72.376 3.638 8.488 1.00 1.50 H new ATOM 0 HE ARG A 83 75.214 4.429 9.189 1.00 1.75 H new ATOM 0 HH11 ARG A 83 72.683 6.089 7.785 1.00 2.44 H new ATOM 0 HH12 ARG A 83 72.392 7.192 9.134 1.00 2.44 H new ATOM 0 HH21 ARG A 83 74.468 5.441 11.334 1.00 2.58 H new ATOM 0 HH22 ARG A 83 73.395 6.828 11.126 1.00 2.58 H new ATOM 1279 N CYS A 84 71.601 -0.880 8.507 1.00 0.81 N ATOM 1280 CA CYS A 84 70.480 -1.128 9.459 1.00 0.94 C ATOM 1281 C CYS A 84 70.794 -2.338 10.344 1.00 1.01 C ATOM 1282 O CYS A 84 70.184 -2.540 11.375 1.00 1.67 O ATOM 1283 CB CYS A 84 69.266 -1.412 8.576 1.00 1.20 C ATOM 1284 SG CYS A 84 67.767 -1.416 9.590 1.00 1.56 S ATOM 0 H CYS A 84 71.405 -1.116 7.534 1.00 0.81 H new ATOM 0 HA CYS A 84 70.311 -0.282 10.126 1.00 0.94 H new ATOM 0 HB2 CYS A 84 69.187 -0.656 7.795 1.00 1.20 H new ATOM 0 HB3 CYS A 84 69.383 -2.374 8.078 1.00 1.20 H new ATOM 0 HG CYS A 84 68.042 -1.891 10.769 1.00 1.56 H new ATOM 1290 N MET A 85 71.743 -3.142 9.950 1.00 1.25 N ATOM 1291 CA MET A 85 72.098 -4.337 10.768 1.00 1.43 C ATOM 1292 C MET A 85 73.604 -4.602 10.690 1.00 1.78 C ATOM 1293 O MET A 85 74.238 -4.345 9.686 1.00 2.66 O ATOM 1294 CB MET A 85 71.313 -5.493 10.146 1.00 1.49 C ATOM 1295 CG MET A 85 71.951 -5.886 8.812 1.00 1.71 C ATOM 1296 SD MET A 85 70.657 -6.102 7.564 1.00 1.93 S ATOM 1297 CE MET A 85 71.701 -6.828 6.278 1.00 1.59 C ATOM 0 H MET A 85 72.289 -3.023 9.096 1.00 1.25 H new ATOM 0 HA MET A 85 71.855 -4.204 11.822 1.00 1.43 H new ATOM 0 HB2 MET A 85 71.306 -6.347 10.823 1.00 1.49 H new ATOM 0 HB3 MET A 85 70.275 -5.200 9.992 1.00 1.49 H new ATOM 0 HG2 MET A 85 72.654 -5.117 8.493 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.519 -6.809 8.926 1.00 1.71 H new ATOM 0 HE1 MET A 85 71.175 -6.800 5.324 1.00 1.59 H new ATOM 0 HE2 MET A 85 72.628 -6.260 6.198 1.00 1.59 H new ATOM 0 HE3 MET A 85 71.930 -7.862 6.536 1.00 1.59 H new