USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 504 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 26 SER OG : rot 90:sc= 1.24 USER MOD Set 1.2: A 66 GLN : amide:sc= -0.168 X(o=1.1,f=1.1) USER MOD Set 2.1: A 18 HIS : no HD1:sc= 0 X(o=-2.7,f=-2.6) USER MOD Set 2.2: A 19 CYS SG : rot -110:sc= -2.68! USER MOD Set 3.1: A 15 SER OG : rot 180:sc= 0.0717 USER MOD Set 3.2: A 16 CYS SG : rot 65:sc= -0.221 USER MOD Single : A 4 MET CE :methyl -162:sc= -0.43 (180deg=-1.08) USER MOD Single : A 6 GLN : amide:sc= 0.359 X(o=0.36,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc=-0.00208 F(o=-1,f=-0.0021) USER MOD Single : A 14 MET CE :methyl -130:sc= -0.921 (180deg=-2.78!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.133 K(o=-0.13,f=-6.3!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 37 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0198) USER MOD Single : A 39 GLN : amide:sc= -0.772 K(o=-0.77,f=-3.6!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.61 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 110:sc= 0.0284 USER MOD Single : A 55 THR OG1 : rot -84:sc= 1.43 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot -99:sc= -0.741 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.296 -3.204 0.488 1.00 0.00 N ATOM 29 CA ALA A 3 15.825 -3.491 1.834 1.00 0.00 C ATOM 30 C ALA A 3 14.309 -3.632 1.837 1.00 0.00 C ATOM 31 O ALA A 3 13.579 -2.639 1.916 1.00 0.00 O ATOM 32 CB ALA A 3 16.264 -2.401 2.799 1.00 0.00 C ATOM 0 HA ALA A 3 16.264 -4.432 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 3 15.902 -2.634 3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.352 -2.343 2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.853 -1.444 2.478 1.00 0.00 H new ATOM 38 N MET A 4 13.840 -4.867 1.736 1.00 0.00 N ATOM 39 CA MET A 4 12.413 -5.130 1.600 1.00 0.00 C ATOM 40 C MET A 4 11.700 -5.138 2.939 1.00 0.00 C ATOM 41 O MET A 4 11.861 -6.058 3.744 1.00 0.00 O ATOM 42 CB MET A 4 12.175 -6.449 0.877 1.00 0.00 C ATOM 43 CG MET A 4 12.417 -6.364 -0.617 1.00 0.00 C ATOM 44 SD MET A 4 12.072 -7.910 -1.468 1.00 0.00 S ATOM 45 CE MET A 4 12.209 -7.360 -3.163 1.00 0.00 C ATOM 0 H MET A 4 14.425 -5.703 1.746 1.00 0.00 H new ATOM 0 HA MET A 4 11.997 -4.315 1.009 1.00 0.00 H new ATOM 0 HB2 MET A 4 12.828 -7.211 1.301 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.150 -6.773 1.054 1.00 0.00 H new ATOM 0 HG2 MET A 4 11.792 -5.576 -1.037 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.454 -6.079 -0.797 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.724 -8.082 -3.820 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.725 -6.389 -3.271 1.00 0.00 H new ATOM 0 HE3 MET A 4 13.261 -7.273 -3.433 1.00 0.00 H new ATOM 55 N GLU A 5 10.899 -4.109 3.159 1.00 0.00 N ATOM 56 CA GLU A 5 10.091 -4.000 4.359 1.00 0.00 C ATOM 57 C GLU A 5 8.638 -4.313 4.031 1.00 0.00 C ATOM 58 O GLU A 5 8.147 -3.953 2.960 1.00 0.00 O ATOM 59 CB GLU A 5 10.198 -2.593 4.953 1.00 0.00 C ATOM 60 CG GLU A 5 11.606 -2.214 5.379 1.00 0.00 C ATOM 61 CD GLU A 5 12.171 -3.161 6.416 1.00 0.00 C ATOM 62 OE1 GLU A 5 11.786 -3.056 7.598 1.00 0.00 O ATOM 63 OE2 GLU A 5 13.000 -4.021 6.057 1.00 0.00 O ATOM 0 H GLU A 5 10.792 -3.328 2.512 1.00 0.00 H new ATOM 0 HA GLU A 5 10.459 -4.716 5.094 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.844 -1.870 4.218 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.536 -2.521 5.816 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.257 -2.207 4.505 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.600 -1.201 5.781 1.00 0.00 H new ATOM 70 N GLN A 6 7.961 -4.989 4.943 1.00 0.00 N ATOM 71 CA GLN A 6 6.556 -5.314 4.763 1.00 0.00 C ATOM 72 C GLN A 6 5.710 -4.481 5.713 1.00 0.00 C ATOM 73 O GLN A 6 5.570 -4.813 6.890 1.00 0.00 O ATOM 74 CB GLN A 6 6.305 -6.804 4.996 1.00 0.00 C ATOM 75 CG GLN A 6 7.075 -7.701 4.042 1.00 0.00 C ATOM 76 CD GLN A 6 6.959 -9.179 4.378 1.00 0.00 C ATOM 77 OE1 GLN A 6 7.891 -9.948 4.135 1.00 0.00 O ATOM 78 NE2 GLN A 6 5.824 -9.598 4.918 1.00 0.00 N ATOM 0 H GLN A 6 8.363 -5.325 5.818 1.00 0.00 H new ATOM 0 HA GLN A 6 6.275 -5.082 3.736 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.579 -7.055 6.021 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.239 -7.006 4.893 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.712 -7.537 3.027 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.127 -7.414 4.054 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.073 -8.934 5.106 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.701 -10.585 5.146 1.00 0.00 H new ATOM 87 N LEU A 7 5.179 -3.383 5.206 1.00 0.00 N ATOM 88 CA LEU A 7 4.376 -2.483 6.020 1.00 0.00 C ATOM 89 C LEU A 7 2.904 -2.842 5.910 1.00 0.00 C ATOM 90 O LEU A 7 2.362 -2.932 4.812 1.00 0.00 O ATOM 91 CB LEU A 7 4.587 -1.018 5.608 1.00 0.00 C ATOM 92 CG LEU A 7 5.961 -0.416 5.933 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.366 -0.733 7.364 1.00 0.00 C ATOM 94 CD2 LEU A 7 7.015 -0.900 4.950 1.00 0.00 C ATOM 0 H LEU A 7 5.288 -3.091 4.235 1.00 0.00 H new ATOM 0 HA LEU A 7 4.698 -2.597 7.055 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.422 -0.937 4.534 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.823 -0.411 6.094 1.00 0.00 H new ATOM 0 HG LEU A 7 5.885 0.667 5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.343 -0.296 7.571 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.629 -0.317 8.051 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.416 -1.814 7.497 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.979 -0.458 5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.089 -1.986 5.001 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.734 -0.603 3.940 1.00 0.00 H new ATOM 106 N THR A 8 2.270 -3.064 7.048 1.00 0.00 N ATOM 107 CA THR A 8 0.852 -3.371 7.086 1.00 0.00 C ATOM 108 C THR A 8 0.089 -2.218 7.730 1.00 0.00 C ATOM 109 O THR A 8 0.140 -2.032 8.949 1.00 0.00 O ATOM 110 CB THR A 8 0.590 -4.669 7.869 1.00 0.00 C ATOM 111 OG1 THR A 8 1.510 -5.680 7.441 1.00 0.00 O ATOM 112 CG2 THR A 8 -0.836 -5.153 7.653 1.00 0.00 C ATOM 0 H THR A 8 2.719 -3.037 7.963 1.00 0.00 H new ATOM 0 HA THR A 8 0.505 -3.511 6.062 1.00 0.00 H new ATOM 0 HB THR A 8 0.730 -4.467 8.931 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.344 -6.506 7.941 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.998 -6.072 8.216 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.535 -4.390 7.995 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.999 -5.344 6.592 1.00 0.00 H new ATOM 120 N LEU A 9 -0.595 -1.439 6.908 1.00 0.00 N ATOM 121 CA LEU A 9 -1.300 -0.257 7.382 1.00 0.00 C ATOM 122 C LEU A 9 -2.804 -0.491 7.474 1.00 0.00 C ATOM 123 O LEU A 9 -3.376 -1.252 6.690 1.00 0.00 O ATOM 124 CB LEU A 9 -0.993 0.944 6.475 1.00 0.00 C ATOM 125 CG LEU A 9 -0.812 0.643 4.985 1.00 0.00 C ATOM 126 CD1 LEU A 9 -2.157 0.600 4.281 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.096 1.678 4.336 1.00 0.00 C ATOM 0 H LEU A 9 -0.678 -1.604 5.905 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.944 -0.041 8.389 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.801 1.668 6.582 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.085 1.424 6.839 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.342 -0.336 4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.007 0.385 3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.776 -0.179 4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.655 1.564 4.388 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.212 1.447 3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.345 2.669 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.072 1.661 4.821 1.00 0.00 H new ATOM 139 N GLN A 10 -3.427 0.148 8.458 1.00 0.00 N ATOM 140 CA GLN A 10 -4.877 0.121 8.604 1.00 0.00 C ATOM 141 C GLN A 10 -5.509 1.050 7.577 1.00 0.00 C ATOM 142 O GLN A 10 -5.083 2.194 7.425 1.00 0.00 O ATOM 143 CB GLN A 10 -5.290 0.551 10.013 1.00 0.00 C ATOM 144 CG GLN A 10 -4.813 -0.381 11.108 1.00 0.00 C ATOM 145 CD GLN A 10 -5.242 0.073 12.490 1.00 0.00 C ATOM 146 OE1 GLN A 10 -5.341 1.378 12.683 1.00 0.00 O flip ATOM 147 NE2 GLN A 10 -5.469 -0.742 13.381 1.00 0.00 N flip ATOM 0 H GLN A 10 -2.945 0.695 9.172 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.224 -0.899 8.440 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.900 1.550 10.205 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.377 0.619 10.057 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.201 -1.382 10.922 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.726 -0.449 11.074 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.382 -1.741 13.193 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.745 -0.420 14.309 1.00 0.00 H new ATOM 156 N VAL A 11 -6.514 0.559 6.871 1.00 0.00 N ATOM 157 CA VAL A 11 -7.122 1.320 5.794 1.00 0.00 C ATOM 158 C VAL A 11 -8.558 1.697 6.122 1.00 0.00 C ATOM 159 O VAL A 11 -9.450 0.844 6.127 1.00 0.00 O ATOM 160 CB VAL A 11 -7.111 0.528 4.475 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.585 1.395 3.318 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.726 -0.031 4.202 1.00 0.00 C ATOM 0 H VAL A 11 -6.925 -0.362 7.024 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.528 2.226 5.679 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.804 -0.308 4.572 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.568 0.813 2.397 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.601 1.738 3.513 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.925 2.257 3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.737 -0.588 3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.011 0.788 4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.435 -0.695 5.016 1.00 0.00 H new ATOM 172 N GLU A 12 -8.777 2.967 6.409 1.00 0.00 N ATOM 173 CA GLU A 12 -10.117 3.479 6.610 1.00 0.00 C ATOM 174 C GLU A 12 -10.696 3.936 5.279 1.00 0.00 C ATOM 175 O GLU A 12 -10.143 4.821 4.623 1.00 0.00 O ATOM 176 CB GLU A 12 -10.104 4.641 7.604 1.00 0.00 C ATOM 177 CG GLU A 12 -9.627 4.256 8.993 1.00 0.00 C ATOM 178 CD GLU A 12 -10.494 3.186 9.619 1.00 0.00 C ATOM 179 OE1 GLU A 12 -11.686 3.455 9.873 1.00 0.00 O ATOM 180 OE2 GLU A 12 -9.992 2.070 9.859 1.00 0.00 O ATOM 0 H GLU A 12 -8.039 3.664 6.508 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.740 2.683 7.019 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.462 5.431 7.216 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -11.110 5.055 7.677 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.598 3.900 8.936 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.624 5.139 9.632 1.00 0.00 H new ATOM 187 N GLY A 13 -11.786 3.312 4.871 1.00 0.00 N ATOM 188 CA GLY A 13 -12.419 3.673 3.621 1.00 0.00 C ATOM 189 C GLY A 13 -12.602 2.487 2.699 1.00 0.00 C ATOM 190 O GLY A 13 -12.664 2.647 1.481 1.00 0.00 O ATOM 0 H GLY A 13 -12.246 2.560 5.383 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.391 4.123 3.826 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.817 4.430 3.118 1.00 0.00 H new ATOM 194 N MET A 14 -12.679 1.295 3.278 1.00 0.00 N ATOM 195 CA MET A 14 -12.914 0.085 2.500 1.00 0.00 C ATOM 196 C MET A 14 -14.363 0.031 2.034 1.00 0.00 C ATOM 197 O MET A 14 -15.281 -0.115 2.841 1.00 0.00 O ATOM 198 CB MET A 14 -12.578 -1.158 3.325 1.00 0.00 C ATOM 199 CG MET A 14 -11.087 -1.403 3.494 1.00 0.00 C ATOM 200 SD MET A 14 -10.266 -1.796 1.939 1.00 0.00 S ATOM 201 CE MET A 14 -8.639 -2.242 2.532 1.00 0.00 C ATOM 0 H MET A 14 -12.582 1.140 4.282 1.00 0.00 H new ATOM 0 HA MET A 14 -12.264 0.106 1.625 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.034 -1.062 4.310 1.00 0.00 H new ATOM 0 HB3 MET A 14 -13.028 -2.030 2.849 1.00 0.00 H new ATOM 0 HG2 MET A 14 -10.625 -0.518 3.931 1.00 0.00 H new ATOM 0 HG3 MET A 14 -10.935 -2.222 4.197 1.00 0.00 H new ATOM 0 HE1 MET A 14 -7.883 -1.699 1.964 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.554 -1.985 3.588 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.487 -3.314 2.406 1.00 0.00 H new ATOM 211 N SER A 15 -14.561 0.159 0.733 1.00 0.00 N ATOM 212 CA SER A 15 -15.899 0.197 0.171 1.00 0.00 C ATOM 213 C SER A 15 -16.279 -1.141 -0.462 1.00 0.00 C ATOM 214 O SER A 15 -17.032 -1.920 0.126 1.00 0.00 O ATOM 215 CB SER A 15 -16.001 1.332 -0.854 1.00 0.00 C ATOM 216 OG SER A 15 -17.280 1.373 -1.456 1.00 0.00 O ATOM 0 H SER A 15 -13.811 0.238 0.046 1.00 0.00 H new ATOM 0 HA SER A 15 -16.604 0.385 0.980 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.797 2.285 -0.365 1.00 0.00 H new ATOM 0 HB3 SER A 15 -15.240 1.199 -1.623 1.00 0.00 H new ATOM 0 HG SER A 15 -17.313 2.108 -2.103 1.00 0.00 H new ATOM 222 N CYS A 16 -15.754 -1.414 -1.652 1.00 0.00 N ATOM 223 CA CYS A 16 -16.137 -2.609 -2.393 1.00 0.00 C ATOM 224 C CYS A 16 -14.934 -3.232 -3.101 1.00 0.00 C ATOM 225 O CYS A 16 -13.811 -2.745 -2.974 1.00 0.00 O ATOM 226 CB CYS A 16 -17.229 -2.264 -3.408 1.00 0.00 C ATOM 227 SG CYS A 16 -18.732 -1.576 -2.672 1.00 0.00 S ATOM 0 H CYS A 16 -15.065 -0.826 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.523 -3.341 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -16.829 -1.549 -4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.489 -3.164 -3.965 1.00 0.00 H new ATOM 0 HG CYS A 16 -18.461 -0.429 -2.124 1.00 0.00 H new ATOM 233 N GLY A 17 -15.191 -4.299 -3.856 1.00 0.00 N ATOM 234 CA GLY A 17 -14.131 -5.053 -4.514 1.00 0.00 C ATOM 235 C GLY A 17 -13.242 -4.220 -5.425 1.00 0.00 C ATOM 236 O GLY A 17 -12.027 -4.411 -5.444 1.00 0.00 O ATOM 0 H GLY A 17 -16.130 -4.660 -4.026 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.510 -5.524 -3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.581 -5.855 -5.099 1.00 0.00 H new ATOM 240 N HIS A 18 -13.832 -3.299 -6.181 1.00 0.00 N ATOM 241 CA HIS A 18 -13.062 -2.487 -7.127 1.00 0.00 C ATOM 242 C HIS A 18 -11.999 -1.649 -6.410 1.00 0.00 C ATOM 243 O HIS A 18 -10.951 -1.326 -6.979 1.00 0.00 O ATOM 244 CB HIS A 18 -13.983 -1.582 -7.965 1.00 0.00 C ATOM 245 CG HIS A 18 -14.628 -0.455 -7.209 1.00 0.00 C ATOM 246 ND1 HIS A 18 -14.062 0.794 -7.100 1.00 0.00 N ATOM 247 CD2 HIS A 18 -15.805 -0.386 -6.543 1.00 0.00 C ATOM 248 CE1 HIS A 18 -14.857 1.578 -6.401 1.00 0.00 C ATOM 249 NE2 HIS A 18 -15.926 0.889 -6.051 1.00 0.00 N ATOM 0 H HIS A 18 -14.831 -3.095 -6.161 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.553 -3.175 -7.802 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.404 -1.163 -8.788 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.766 -2.197 -8.408 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -16.518 -1.188 -6.421 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -14.666 2.612 -6.155 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -16.711 1.245 -5.506 1.00 0.00 H new ATOM 258 N CYS A 19 -12.266 -1.321 -5.150 1.00 0.00 N ATOM 259 CA CYS A 19 -11.346 -0.515 -4.360 1.00 0.00 C ATOM 260 C CYS A 19 -10.033 -1.264 -4.157 1.00 0.00 C ATOM 261 O CYS A 19 -8.973 -0.651 -4.020 1.00 0.00 O ATOM 262 CB CYS A 19 -11.974 -0.177 -3.010 1.00 0.00 C ATOM 263 SG CYS A 19 -13.647 0.501 -3.132 1.00 0.00 S ATOM 0 H CYS A 19 -13.113 -1.602 -4.655 1.00 0.00 H new ATOM 0 HA CYS A 19 -11.141 0.412 -4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -12.001 -1.078 -2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -11.338 0.542 -2.493 1.00 0.00 H new ATOM 0 HG CYS A 19 -13.630 1.759 -2.806 1.00 0.00 H new ATOM 269 N VAL A 20 -10.123 -2.595 -4.159 1.00 0.00 N ATOM 270 CA VAL A 20 -8.953 -3.455 -4.036 1.00 0.00 C ATOM 271 C VAL A 20 -7.969 -3.176 -5.162 1.00 0.00 C ATOM 272 O VAL A 20 -6.815 -2.837 -4.914 1.00 0.00 O ATOM 273 CB VAL A 20 -9.354 -4.951 -4.063 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.131 -5.857 -4.105 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.223 -5.291 -2.863 1.00 0.00 C ATOM 0 H VAL A 20 -11.004 -3.101 -4.245 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.481 -3.236 -3.078 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.927 -5.123 -4.974 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.451 -6.899 -4.123 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.548 -5.641 -5.000 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.517 -5.681 -3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.495 -6.346 -2.898 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.671 -5.089 -1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.127 -4.682 -2.884 1.00 0.00 H new ATOM 285 N ASN A 21 -8.442 -3.292 -6.396 1.00 0.00 N ATOM 286 CA ASN A 21 -7.591 -3.091 -7.564 1.00 0.00 C ATOM 287 C ASN A 21 -7.039 -1.673 -7.611 1.00 0.00 C ATOM 288 O ASN A 21 -5.870 -1.469 -7.958 1.00 0.00 O ATOM 289 CB ASN A 21 -8.358 -3.385 -8.851 1.00 0.00 C ATOM 290 CG ASN A 21 -8.630 -4.861 -9.039 1.00 0.00 C ATOM 291 OD1 ASN A 21 -9.656 -5.379 -8.597 1.00 0.00 O ATOM 292 ND2 ASN A 21 -7.715 -5.548 -9.699 1.00 0.00 N ATOM 0 H ASN A 21 -9.411 -3.524 -6.615 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.755 -3.786 -7.479 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.304 -2.843 -8.838 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.789 -3.012 -9.703 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.844 -6.547 -9.859 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.879 -5.080 -10.048 1.00 0.00 H new ATOM 299 N ALA A 22 -7.882 -0.705 -7.257 1.00 0.00 N ATOM 300 CA ALA A 22 -7.476 0.697 -7.244 1.00 0.00 C ATOM 301 C ALA A 22 -6.235 0.902 -6.380 1.00 0.00 C ATOM 302 O ALA A 22 -5.180 1.294 -6.882 1.00 0.00 O ATOM 303 CB ALA A 22 -8.613 1.575 -6.747 1.00 0.00 C ATOM 0 H ALA A 22 -8.849 -0.866 -6.976 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.230 0.984 -8.266 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.293 2.617 -6.744 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.474 1.462 -7.405 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.888 1.277 -5.735 1.00 0.00 H new ATOM 309 N ILE A 23 -6.353 0.610 -5.090 1.00 0.00 N ATOM 310 CA ILE A 23 -5.246 0.823 -4.165 1.00 0.00 C ATOM 311 C ILE A 23 -4.090 -0.133 -4.464 1.00 0.00 C ATOM 312 O ILE A 23 -2.923 0.238 -4.326 1.00 0.00 O ATOM 313 CB ILE A 23 -5.686 0.694 -2.684 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.488 0.898 -1.755 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.350 -0.651 -2.414 1.00 0.00 C ATOM 316 CD1 ILE A 23 -4.845 0.832 -0.286 1.00 0.00 C ATOM 0 H ILE A 23 -7.197 0.228 -4.663 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.902 1.846 -4.315 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.423 1.472 -2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.736 0.139 -1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.034 1.866 -1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.646 -0.707 -1.366 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.232 -0.755 -3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.648 -1.455 -2.636 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.948 0.985 0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.574 1.608 -0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.271 -0.145 -0.059 1.00 0.00 H new ATOM 328 N GLU A 24 -4.428 -1.350 -4.897 1.00 0.00 N ATOM 329 CA GLU A 24 -3.433 -2.361 -5.238 1.00 0.00 C ATOM 330 C GLU A 24 -2.381 -1.785 -6.174 1.00 0.00 C ATOM 331 O GLU A 24 -1.194 -1.741 -5.842 1.00 0.00 O ATOM 332 CB GLU A 24 -4.103 -3.567 -5.903 1.00 0.00 C ATOM 333 CG GLU A 24 -3.139 -4.675 -6.289 1.00 0.00 C ATOM 334 CD GLU A 24 -3.809 -5.772 -7.088 1.00 0.00 C ATOM 335 OE1 GLU A 24 -3.932 -5.620 -8.324 1.00 0.00 O ATOM 336 OE2 GLU A 24 -4.219 -6.790 -6.489 1.00 0.00 O ATOM 0 H GLU A 24 -5.393 -1.658 -5.019 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.949 -2.682 -4.316 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.853 -3.973 -5.224 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.630 -3.230 -6.796 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.320 -4.253 -6.872 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.701 -5.102 -5.387 1.00 0.00 H new ATOM 343 N SER A 25 -2.817 -1.320 -7.339 1.00 0.00 N ATOM 344 CA SER A 25 -1.886 -0.771 -8.304 1.00 0.00 C ATOM 345 C SER A 25 -1.369 0.592 -7.878 1.00 0.00 C ATOM 346 O SER A 25 -0.248 0.941 -8.202 1.00 0.00 O ATOM 347 CB SER A 25 -2.498 -0.667 -9.687 1.00 0.00 C ATOM 348 OG SER A 25 -3.028 -1.912 -10.109 1.00 0.00 O ATOM 0 H SER A 25 -3.794 -1.314 -7.631 1.00 0.00 H new ATOM 0 HA SER A 25 -1.049 -1.468 -8.345 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.288 0.084 -9.682 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.743 -0.331 -10.397 1.00 0.00 H new ATOM 0 HG SER A 25 -3.418 -1.815 -11.003 1.00 0.00 H new ATOM 354 N SER A 26 -2.173 1.366 -7.156 1.00 0.00 N ATOM 355 CA SER A 26 -1.722 2.673 -6.689 1.00 0.00 C ATOM 356 C SER A 26 -0.407 2.539 -5.930 1.00 0.00 C ATOM 357 O SER A 26 0.452 3.415 -5.995 1.00 0.00 O ATOM 358 CB SER A 26 -2.786 3.334 -5.814 1.00 0.00 C ATOM 359 OG SER A 26 -3.967 3.577 -6.560 1.00 0.00 O ATOM 0 H SER A 26 -3.124 1.117 -6.885 1.00 0.00 H new ATOM 0 HA SER A 26 -1.557 3.310 -7.558 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.013 2.693 -4.962 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.403 4.273 -5.413 1.00 0.00 H new ATOM 0 HG SER A 26 -4.560 2.799 -6.497 1.00 0.00 H new ATOM 365 N VAL A 27 -0.256 1.432 -5.219 1.00 0.00 N ATOM 366 CA VAL A 27 1.007 1.112 -4.584 1.00 0.00 C ATOM 367 C VAL A 27 1.956 0.421 -5.569 1.00 0.00 C ATOM 368 O VAL A 27 3.116 0.800 -5.698 1.00 0.00 O ATOM 369 CB VAL A 27 0.805 0.203 -3.358 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.119 -0.002 -2.631 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.244 0.783 -2.424 1.00 0.00 C ATOM 0 H VAL A 27 -0.993 0.743 -5.069 1.00 0.00 H new ATOM 0 HA VAL A 27 1.447 2.054 -4.257 1.00 0.00 H new ATOM 0 HB VAL A 27 0.448 -0.767 -3.703 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.960 -0.647 -1.767 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.838 -0.468 -3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.505 0.962 -2.299 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.370 0.124 -1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.077 1.767 -2.083 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.192 0.874 -2.954 1.00 0.00 H new ATOM 381 N LYS A 28 1.445 -0.586 -6.274 1.00 0.00 N ATOM 382 CA LYS A 28 2.268 -1.438 -7.139 1.00 0.00 C ATOM 383 C LYS A 28 2.893 -0.666 -8.308 1.00 0.00 C ATOM 384 O LYS A 28 3.992 -0.994 -8.757 1.00 0.00 O ATOM 385 CB LYS A 28 1.424 -2.595 -7.675 1.00 0.00 C ATOM 386 CG LYS A 28 2.234 -3.699 -8.333 1.00 0.00 C ATOM 387 CD LYS A 28 1.341 -4.832 -8.807 1.00 0.00 C ATOM 388 CE LYS A 28 2.151 -6.045 -9.238 1.00 0.00 C ATOM 389 NZ LYS A 28 3.006 -5.769 -10.424 1.00 0.00 N ATOM 0 H LYS A 28 0.456 -0.836 -6.264 1.00 0.00 H new ATOM 0 HA LYS A 28 3.089 -1.819 -6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.848 -3.022 -6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.708 -2.204 -8.398 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.788 -3.292 -9.179 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.969 -4.084 -7.626 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.658 -5.116 -8.006 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.729 -4.488 -9.641 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.780 -6.371 -8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.473 -6.868 -9.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.537 -6.627 -10.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.407 -5.484 -11.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.673 -5.003 -10.201 1.00 0.00 H new ATOM 403 N GLU A 29 2.195 0.358 -8.788 1.00 0.00 N ATOM 404 CA GLU A 29 2.661 1.163 -9.920 1.00 0.00 C ATOM 405 C GLU A 29 3.849 2.027 -9.530 1.00 0.00 C ATOM 406 O GLU A 29 4.499 2.630 -10.386 1.00 0.00 O ATOM 407 CB GLU A 29 1.540 2.066 -10.437 1.00 0.00 C ATOM 408 CG GLU A 29 0.411 1.315 -11.123 1.00 0.00 C ATOM 409 CD GLU A 29 -0.700 2.239 -11.573 1.00 0.00 C ATOM 410 OE1 GLU A 29 -0.450 3.089 -12.452 1.00 0.00 O ATOM 411 OE2 GLU A 29 -1.832 2.125 -11.057 1.00 0.00 O ATOM 0 H GLU A 29 1.296 0.655 -8.409 1.00 0.00 H new ATOM 0 HA GLU A 29 2.967 0.471 -10.705 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.130 2.634 -9.602 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.962 2.787 -11.137 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.806 0.777 -11.985 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.006 0.568 -10.440 1.00 0.00 H new ATOM 418 N LEU A 30 4.111 2.105 -8.241 1.00 0.00 N ATOM 419 CA LEU A 30 5.219 2.917 -7.745 1.00 0.00 C ATOM 420 C LEU A 30 6.559 2.209 -7.940 1.00 0.00 C ATOM 421 O LEU A 30 6.614 1.040 -8.334 1.00 0.00 O ATOM 422 CB LEU A 30 5.035 3.271 -6.266 1.00 0.00 C ATOM 423 CG LEU A 30 3.713 3.955 -5.908 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.746 4.453 -4.473 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.409 5.095 -6.871 1.00 0.00 C ATOM 0 H LEU A 30 3.579 1.622 -7.517 1.00 0.00 H new ATOM 0 HA LEU A 30 5.221 3.838 -8.327 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.121 2.357 -5.679 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.854 3.923 -5.962 1.00 0.00 H new ATOM 0 HG LEU A 30 2.913 3.220 -5.999 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.799 4.937 -4.234 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.904 3.611 -3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.559 5.169 -4.355 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.465 5.563 -6.594 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.208 5.834 -6.824 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.336 4.704 -7.886 1.00 0.00 H new ATOM 437 N ASN A 31 7.638 2.929 -7.666 1.00 0.00 N ATOM 438 CA ASN A 31 8.986 2.389 -7.798 1.00 0.00 C ATOM 439 C ASN A 31 9.358 1.646 -6.522 1.00 0.00 C ATOM 440 O ASN A 31 8.829 1.952 -5.460 1.00 0.00 O ATOM 441 CB ASN A 31 9.986 3.523 -8.041 1.00 0.00 C ATOM 442 CG ASN A 31 11.243 3.067 -8.767 1.00 0.00 C ATOM 443 OD1 ASN A 31 11.649 1.909 -8.683 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.874 3.985 -9.479 1.00 0.00 N ATOM 0 H ASN A 31 7.606 3.898 -7.348 1.00 0.00 H new ATOM 0 HA ASN A 31 9.016 1.704 -8.645 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.502 4.307 -8.623 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.266 3.963 -7.084 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.728 3.743 -9.982 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.507 4.936 -9.525 1.00 0.00 H new ATOM 451 N GLY A 32 10.248 0.663 -6.628 1.00 0.00 N ATOM 452 CA GLY A 32 10.708 -0.060 -5.455 1.00 0.00 C ATOM 453 C GLY A 32 9.616 -0.883 -4.798 1.00 0.00 C ATOM 454 O GLY A 32 9.746 -1.285 -3.645 1.00 0.00 O ATOM 0 H GLY A 32 10.660 0.354 -7.508 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.529 -0.718 -5.740 1.00 0.00 H new ATOM 0 HA3 GLY A 32 11.105 0.650 -4.730 1.00 0.00 H new ATOM 458 N VAL A 33 8.537 -1.138 -5.521 1.00 0.00 N ATOM 459 CA VAL A 33 7.443 -1.914 -4.986 1.00 0.00 C ATOM 460 C VAL A 33 7.482 -3.319 -5.546 1.00 0.00 C ATOM 461 O VAL A 33 7.332 -3.538 -6.750 1.00 0.00 O ATOM 462 CB VAL A 33 6.080 -1.263 -5.273 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.946 -2.170 -4.822 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.995 0.077 -4.570 1.00 0.00 C ATOM 0 H VAL A 33 8.401 -0.816 -6.479 1.00 0.00 H new ATOM 0 HA VAL A 33 7.563 -1.952 -3.903 1.00 0.00 H new ATOM 0 HB VAL A 33 5.984 -1.109 -6.348 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.990 -1.691 -5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.003 -3.118 -5.357 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.030 -2.353 -3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.028 0.535 -4.776 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.106 -0.068 -3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.790 0.729 -4.932 1.00 0.00 H new ATOM 474 N GLU A 34 7.695 -4.258 -4.655 1.00 0.00 N ATOM 475 CA GLU A 34 7.852 -5.647 -5.025 1.00 0.00 C ATOM 476 C GLU A 34 6.497 -6.344 -5.098 1.00 0.00 C ATOM 477 O GLU A 34 6.136 -6.905 -6.132 1.00 0.00 O ATOM 478 CB GLU A 34 8.779 -6.326 -4.017 1.00 0.00 C ATOM 479 CG GLU A 34 8.826 -7.840 -4.126 1.00 0.00 C ATOM 480 CD GLU A 34 9.249 -8.315 -5.500 1.00 0.00 C ATOM 481 OE1 GLU A 34 10.410 -8.075 -5.890 1.00 0.00 O ATOM 482 OE2 GLU A 34 8.419 -8.922 -6.203 1.00 0.00 O ATOM 0 H GLU A 34 7.765 -4.082 -3.653 1.00 0.00 H new ATOM 0 HA GLU A 34 8.298 -5.715 -6.017 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.787 -5.933 -4.148 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.460 -6.056 -3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.519 -8.232 -3.381 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.842 -8.248 -3.892 1.00 0.00 H new ATOM 489 N GLN A 35 5.739 -6.288 -4.012 1.00 0.00 N ATOM 490 CA GLN A 35 4.437 -6.937 -3.966 1.00 0.00 C ATOM 491 C GLN A 35 3.536 -6.272 -2.938 1.00 0.00 C ATOM 492 O GLN A 35 4.015 -5.674 -1.972 1.00 0.00 O ATOM 493 CB GLN A 35 4.590 -8.429 -3.656 1.00 0.00 C ATOM 494 CG GLN A 35 5.403 -8.711 -2.408 1.00 0.00 C ATOM 495 CD GLN A 35 5.669 -10.189 -2.213 1.00 0.00 C ATOM 496 OE1 GLN A 35 6.664 -10.723 -2.707 1.00 0.00 O ATOM 497 NE2 GLN A 35 4.789 -10.862 -1.488 1.00 0.00 N ATOM 0 H GLN A 35 6.002 -5.802 -3.155 1.00 0.00 H new ATOM 0 HA GLN A 35 3.972 -6.832 -4.946 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.600 -8.871 -3.542 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.063 -8.921 -4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.352 -8.179 -2.468 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.874 -8.322 -1.538 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.978 -10.383 -1.096 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.922 -11.859 -1.321 1.00 0.00 H new ATOM 506 N VAL A 36 2.235 -6.378 -3.154 1.00 0.00 N ATOM 507 CA VAL A 36 1.257 -5.763 -2.278 1.00 0.00 C ATOM 508 C VAL A 36 0.187 -6.772 -1.889 1.00 0.00 C ATOM 509 O VAL A 36 -0.026 -7.768 -2.581 1.00 0.00 O ATOM 510 CB VAL A 36 0.569 -4.548 -2.942 1.00 0.00 C ATOM 511 CG1 VAL A 36 1.578 -3.456 -3.254 1.00 0.00 C ATOM 512 CG2 VAL A 36 -0.170 -4.965 -4.204 1.00 0.00 C ATOM 0 H VAL A 36 1.831 -6.890 -3.938 1.00 0.00 H new ATOM 0 HA VAL A 36 1.795 -5.420 -1.394 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.159 -4.150 -2.235 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.069 -2.613 -3.720 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.055 -3.127 -2.331 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.335 -3.844 -3.935 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.645 -4.093 -4.652 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.536 -5.398 -4.913 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.931 -5.704 -3.953 1.00 0.00 H new ATOM 522 N LYS A 37 -0.465 -6.526 -0.771 1.00 0.00 N ATOM 523 CA LYS A 37 -1.585 -7.340 -0.354 1.00 0.00 C ATOM 524 C LYS A 37 -2.622 -6.467 0.326 1.00 0.00 C ATOM 525 O LYS A 37 -2.523 -6.179 1.522 1.00 0.00 O ATOM 526 CB LYS A 37 -1.128 -8.440 0.602 1.00 0.00 C ATOM 527 CG LYS A 37 -2.142 -9.558 0.785 1.00 0.00 C ATOM 528 CD LYS A 37 -1.657 -10.579 1.801 1.00 0.00 C ATOM 529 CE LYS A 37 -0.294 -11.147 1.430 1.00 0.00 C ATOM 530 NZ LYS A 37 -0.318 -11.879 0.135 1.00 0.00 N ATOM 0 H LYS A 37 -0.236 -5.764 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.022 -7.809 -1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.196 -8.866 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.912 -7.996 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.094 -9.139 1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.322 -10.050 -0.171 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.600 -10.113 2.785 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.381 -11.391 1.874 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.431 -10.335 1.372 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.043 -11.820 2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.620 -12.290 -0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.026 -12.639 0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.564 -11.220 -0.631 1.00 0.00 H new ATOM 544 N VAL A 38 -3.589 -6.012 -0.446 1.00 0.00 N ATOM 545 CA VAL A 38 -4.686 -5.240 0.101 1.00 0.00 C ATOM 546 C VAL A 38 -5.797 -6.178 0.561 1.00 0.00 C ATOM 547 O VAL A 38 -6.467 -6.825 -0.247 1.00 0.00 O ATOM 548 CB VAL A 38 -5.222 -4.186 -0.907 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.445 -4.786 -2.287 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.502 -3.552 -0.389 1.00 0.00 C ATOM 0 H VAL A 38 -3.637 -6.164 -1.454 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.311 -4.683 0.960 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.461 -3.412 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.820 -4.017 -2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.503 -5.177 -2.670 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.173 -5.595 -2.219 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.861 -2.817 -1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.259 -4.323 -0.249 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.305 -3.060 0.564 1.00 0.00 H new ATOM 560 N GLN A 39 -5.960 -6.275 1.869 1.00 0.00 N ATOM 561 CA GLN A 39 -6.930 -7.181 2.450 1.00 0.00 C ATOM 562 C GLN A 39 -8.263 -6.459 2.638 1.00 0.00 C ATOM 563 O GLN A 39 -8.424 -5.665 3.566 1.00 0.00 O ATOM 564 CB GLN A 39 -6.404 -7.721 3.784 1.00 0.00 C ATOM 565 CG GLN A 39 -5.026 -8.364 3.672 1.00 0.00 C ATOM 566 CD GLN A 39 -4.483 -8.847 5.005 1.00 0.00 C ATOM 567 OE1 GLN A 39 -5.233 -9.242 5.895 1.00 0.00 O ATOM 568 NE2 GLN A 39 -3.167 -8.827 5.152 1.00 0.00 N ATOM 0 H GLN A 39 -5.429 -5.733 2.551 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.089 -8.025 1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.359 -6.906 4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.109 -8.455 4.175 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.080 -9.206 2.982 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.330 -7.644 3.242 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.574 -8.493 4.392 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.746 -9.146 6.025 1.00 0.00 H new ATOM 577 N LEU A 40 -9.205 -6.727 1.741 1.00 0.00 N ATOM 578 CA LEU A 40 -10.480 -6.014 1.704 1.00 0.00 C ATOM 579 C LEU A 40 -11.280 -6.246 2.985 1.00 0.00 C ATOM 580 O LEU A 40 -11.777 -5.298 3.596 1.00 0.00 O ATOM 581 CB LEU A 40 -11.280 -6.464 0.466 1.00 0.00 C ATOM 582 CG LEU A 40 -12.504 -5.612 0.075 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.692 -5.890 0.983 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.157 -4.131 0.094 1.00 0.00 C ATOM 0 H LEU A 40 -9.109 -7.442 1.020 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.285 -4.944 1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.600 -6.490 -0.385 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.619 -7.486 0.635 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.787 -5.892 -0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.536 -5.272 0.677 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.968 -6.942 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.425 -5.656 2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.035 -3.548 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.835 -3.846 1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.352 -3.937 -0.615 1.00 0.00 H new ATOM 596 N ALA A 41 -11.385 -7.501 3.397 1.00 0.00 N ATOM 597 CA ALA A 41 -12.199 -7.863 4.548 1.00 0.00 C ATOM 598 C ALA A 41 -11.558 -7.410 5.849 1.00 0.00 C ATOM 599 O ALA A 41 -12.247 -7.035 6.798 1.00 0.00 O ATOM 600 CB ALA A 41 -12.433 -9.362 4.580 1.00 0.00 C ATOM 0 H ALA A 41 -10.915 -8.288 2.950 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.157 -7.352 4.448 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.043 -9.617 5.447 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.949 -9.669 3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.475 -9.878 4.646 1.00 0.00 H new ATOM 606 N GLU A 42 -10.233 -7.443 5.892 1.00 0.00 N ATOM 607 CA GLU A 42 -9.504 -7.084 7.099 1.00 0.00 C ATOM 608 C GLU A 42 -9.340 -5.572 7.203 1.00 0.00 C ATOM 609 O GLU A 42 -9.141 -5.030 8.292 1.00 0.00 O ATOM 610 CB GLU A 42 -8.134 -7.763 7.115 1.00 0.00 C ATOM 611 CG GLU A 42 -8.203 -9.272 6.948 1.00 0.00 C ATOM 612 CD GLU A 42 -9.027 -9.948 8.022 1.00 0.00 C ATOM 613 OE1 GLU A 42 -8.484 -10.237 9.106 1.00 0.00 O ATOM 614 OE2 GLU A 42 -10.225 -10.207 7.786 1.00 0.00 O ATOM 0 H GLU A 42 -9.642 -7.714 5.106 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.079 -7.429 7.958 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.521 -7.345 6.317 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.634 -7.532 8.056 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.627 -9.505 5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.192 -9.680 6.962 1.00 0.00 H new ATOM 621 N GLY A 43 -9.420 -4.897 6.063 1.00 0.00 N ATOM 622 CA GLY A 43 -9.267 -3.458 6.041 1.00 0.00 C ATOM 623 C GLY A 43 -7.834 -3.041 6.282 1.00 0.00 C ATOM 624 O GLY A 43 -7.572 -1.963 6.813 1.00 0.00 O ATOM 0 H GLY A 43 -9.589 -5.323 5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.601 -3.072 5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.908 -3.013 6.802 1.00 0.00 H new ATOM 628 N THR A 44 -6.906 -3.905 5.908 1.00 0.00 N ATOM 629 CA THR A 44 -5.490 -3.634 6.089 1.00 0.00 C ATOM 630 C THR A 44 -4.718 -3.930 4.812 1.00 0.00 C ATOM 631 O THR A 44 -5.148 -4.737 3.990 1.00 0.00 O ATOM 632 CB THR A 44 -4.912 -4.471 7.247 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.322 -5.837 7.111 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.372 -3.932 8.594 1.00 0.00 C ATOM 0 H THR A 44 -7.110 -4.806 5.474 1.00 0.00 H new ATOM 0 HA THR A 44 -5.385 -2.577 6.332 1.00 0.00 H new ATOM 0 HB THR A 44 -3.825 -4.407 7.203 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.951 -6.365 7.848 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.950 -4.541 9.393 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.036 -2.901 8.707 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.460 -3.967 8.648 1.00 0.00 H new ATOM 642 N VAL A 45 -3.592 -3.261 4.637 1.00 0.00 N ATOM 643 CA VAL A 45 -2.769 -3.458 3.456 1.00 0.00 C ATOM 644 C VAL A 45 -1.317 -3.704 3.836 1.00 0.00 C ATOM 645 O VAL A 45 -0.687 -2.867 4.482 1.00 0.00 O ATOM 646 CB VAL A 45 -2.845 -2.242 2.506 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.873 -2.395 1.345 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.256 -2.065 1.977 1.00 0.00 C ATOM 0 H VAL A 45 -3.226 -2.576 5.298 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.160 -4.335 2.940 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.567 -1.356 3.077 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.947 -1.526 0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.856 -2.474 1.730 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.119 -3.295 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.289 -1.204 1.310 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.554 -2.959 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.940 -1.905 2.811 1.00 0.00 H new ATOM 658 N GLU A 46 -0.800 -4.858 3.447 1.00 0.00 N ATOM 659 CA GLU A 46 0.615 -5.149 3.606 1.00 0.00 C ATOM 660 C GLU A 46 1.329 -4.920 2.286 1.00 0.00 C ATOM 661 O GLU A 46 0.928 -5.455 1.256 1.00 0.00 O ATOM 662 CB GLU A 46 0.852 -6.587 4.070 1.00 0.00 C ATOM 663 CG GLU A 46 2.327 -6.964 4.087 1.00 0.00 C ATOM 664 CD GLU A 46 2.570 -8.413 4.438 1.00 0.00 C ATOM 665 OE1 GLU A 46 2.117 -9.296 3.681 1.00 0.00 O ATOM 666 OE2 GLU A 46 3.221 -8.675 5.466 1.00 0.00 O ATOM 0 H GLU A 46 -1.340 -5.609 3.018 1.00 0.00 H new ATOM 0 HA GLU A 46 1.010 -4.481 4.372 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.437 -6.715 5.070 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.314 -7.270 3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.759 -6.757 3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.848 -6.331 4.805 1.00 0.00 H new ATOM 673 N VAL A 47 2.369 -4.113 2.312 1.00 0.00 N ATOM 674 CA VAL A 47 3.146 -3.852 1.117 1.00 0.00 C ATOM 675 C VAL A 47 4.611 -4.196 1.346 1.00 0.00 C ATOM 676 O VAL A 47 5.211 -3.755 2.326 1.00 0.00 O ATOM 677 CB VAL A 47 3.046 -2.378 0.675 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.767 -2.176 -0.645 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.596 -1.939 0.565 1.00 0.00 C ATOM 0 H VAL A 47 2.696 -3.626 3.147 1.00 0.00 H new ATOM 0 HA VAL A 47 2.732 -4.481 0.329 1.00 0.00 H new ATOM 0 HB VAL A 47 3.526 -1.760 1.434 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.689 -1.131 -0.946 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.818 -2.443 -0.530 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.313 -2.808 -1.408 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.554 -0.896 0.252 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.083 -2.559 -0.170 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.109 -2.046 1.534 1.00 0.00 H new ATOM 689 N THR A 48 5.175 -4.988 0.448 1.00 0.00 N ATOM 690 CA THR A 48 6.589 -5.298 0.489 1.00 0.00 C ATOM 691 C THR A 48 7.338 -4.371 -0.457 1.00 0.00 C ATOM 692 O THR A 48 7.289 -4.539 -1.679 1.00 0.00 O ATOM 693 CB THR A 48 6.852 -6.761 0.091 1.00 0.00 C ATOM 694 OG1 THR A 48 5.992 -7.626 0.840 1.00 0.00 O ATOM 695 CG2 THR A 48 8.305 -7.142 0.342 1.00 0.00 C ATOM 0 H THR A 48 4.669 -5.428 -0.321 1.00 0.00 H new ATOM 0 HA THR A 48 6.941 -5.155 1.511 1.00 0.00 H new ATOM 0 HB THR A 48 6.647 -6.869 -0.974 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.160 -8.557 0.583 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.464 -8.181 0.052 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.957 -6.497 -0.247 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.535 -7.021 1.401 1.00 0.00 H new ATOM 703 N ILE A 49 8.000 -3.375 0.107 1.00 0.00 N ATOM 704 CA ILE A 49 8.706 -2.390 -0.691 1.00 0.00 C ATOM 705 C ILE A 49 10.191 -2.424 -0.421 1.00 0.00 C ATOM 706 O ILE A 49 10.642 -2.957 0.593 1.00 0.00 O ATOM 707 CB ILE A 49 8.232 -0.950 -0.405 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.362 -0.638 1.092 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.806 -0.755 -0.882 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.318 0.840 1.420 1.00 0.00 C ATOM 0 H ILE A 49 8.063 -3.228 1.114 1.00 0.00 H new ATOM 0 HA ILE A 49 8.491 -2.653 -1.727 1.00 0.00 H new ATOM 0 HB ILE A 49 8.866 -0.255 -0.955 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.559 -1.143 1.629 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.301 -1.053 1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.489 0.266 -0.672 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.753 -0.938 -1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.150 -1.453 -0.362 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.416 0.977 2.497 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.138 1.350 0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.369 1.259 1.086 1.00 0.00 H new ATOM 722 N ASP A 50 10.941 -1.843 -1.333 1.00 0.00 N ATOM 723 CA ASP A 50 12.341 -1.589 -1.102 1.00 0.00 C ATOM 724 C ASP A 50 12.497 -0.208 -0.500 1.00 0.00 C ATOM 725 O ASP A 50 12.336 0.801 -1.189 1.00 0.00 O ATOM 726 CB ASP A 50 13.150 -1.665 -2.391 1.00 0.00 C ATOM 727 CG ASP A 50 14.622 -1.420 -2.130 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.035 -1.420 -0.948 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.370 -1.230 -3.095 1.00 0.00 O ATOM 0 H ASP A 50 10.600 -1.538 -2.244 1.00 0.00 H new ATOM 0 HA ASP A 50 12.717 -2.354 -0.423 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.018 -2.645 -2.849 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.776 -0.928 -3.102 1.00 0.00 H new ATOM 734 N SER A 51 12.814 -0.163 0.779 1.00 0.00 N ATOM 735 CA SER A 51 12.927 1.098 1.487 1.00 0.00 C ATOM 736 C SER A 51 14.233 1.814 1.132 1.00 0.00 C ATOM 737 O SER A 51 14.515 2.902 1.635 1.00 0.00 O ATOM 738 CB SER A 51 12.823 0.854 2.991 1.00 0.00 C ATOM 739 OG SER A 51 13.810 -0.064 3.430 1.00 0.00 O ATOM 0 H SER A 51 12.998 -0.987 1.351 1.00 0.00 H new ATOM 0 HA SER A 51 12.108 1.748 1.180 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.937 1.798 3.524 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.832 0.470 3.232 1.00 0.00 H new ATOM 0 HG SER A 51 13.722 -0.201 4.396 1.00 0.00 H new ATOM 745 N SER A 52 15.020 1.199 0.255 1.00 0.00 N ATOM 746 CA SER A 52 16.252 1.804 -0.226 1.00 0.00 C ATOM 747 C SER A 52 16.008 2.546 -1.533 1.00 0.00 C ATOM 748 O SER A 52 16.886 3.250 -2.036 1.00 0.00 O ATOM 749 CB SER A 52 17.327 0.731 -0.412 1.00 0.00 C ATOM 750 OG SER A 52 17.516 -0.002 0.788 1.00 0.00 O ATOM 0 H SER A 52 14.823 0.278 -0.137 1.00 0.00 H new ATOM 0 HA SER A 52 16.600 2.523 0.515 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.037 0.054 -1.216 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.266 1.197 -0.711 1.00 0.00 H new ATOM 0 HG SER A 52 17.174 -0.913 0.672 1.00 0.00 H new ATOM 756 N VAL A 53 14.807 2.398 -2.070 1.00 0.00 N ATOM 757 CA VAL A 53 14.446 3.049 -3.315 1.00 0.00 C ATOM 758 C VAL A 53 13.211 3.918 -3.127 1.00 0.00 C ATOM 759 O VAL A 53 13.242 5.115 -3.411 1.00 0.00 O ATOM 760 CB VAL A 53 14.213 2.018 -4.438 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.649 2.687 -5.682 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.517 1.299 -4.759 1.00 0.00 C ATOM 0 H VAL A 53 14.065 1.831 -1.660 1.00 0.00 H new ATOM 0 HA VAL A 53 15.279 3.687 -3.611 1.00 0.00 H new ATOM 0 HB VAL A 53 13.482 1.287 -4.093 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.494 1.938 -6.459 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.698 3.162 -5.440 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.350 3.441 -6.039 1.00 0.00 H new ATOM 0 HG21 VAL A 53 15.346 0.572 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 53 16.262 2.025 -5.086 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.878 0.785 -3.868 1.00 0.00 H new ATOM 772 N VAL A 54 12.140 3.329 -2.618 1.00 0.00 N ATOM 773 CA VAL A 54 10.919 4.078 -2.364 1.00 0.00 C ATOM 774 C VAL A 54 10.721 4.230 -0.855 1.00 0.00 C ATOM 775 O VAL A 54 11.205 3.403 -0.082 1.00 0.00 O ATOM 776 CB VAL A 54 9.686 3.386 -3.002 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.322 2.097 -2.278 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.488 4.322 -3.053 1.00 0.00 C ATOM 0 H VAL A 54 12.091 2.340 -2.374 1.00 0.00 H new ATOM 0 HA VAL A 54 11.016 5.062 -2.822 1.00 0.00 H new ATOM 0 HB VAL A 54 9.964 3.129 -4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.454 1.644 -2.756 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.163 1.405 -2.322 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.089 2.318 -1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.642 3.805 -3.506 1.00 0.00 H new ATOM 0 HG22 VAL A 54 8.225 4.632 -2.042 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.738 5.200 -3.648 1.00 0.00 H new ATOM 788 N THR A 55 10.048 5.290 -0.428 1.00 0.00 N ATOM 789 CA THR A 55 9.764 5.466 0.988 1.00 0.00 C ATOM 790 C THR A 55 8.378 4.924 1.300 1.00 0.00 C ATOM 791 O THR A 55 7.531 4.824 0.408 1.00 0.00 O ATOM 792 CB THR A 55 9.835 6.949 1.424 1.00 0.00 C ATOM 793 OG1 THR A 55 8.797 7.707 0.792 1.00 0.00 O ATOM 794 CG2 THR A 55 11.187 7.557 1.081 1.00 0.00 C ATOM 0 H THR A 55 9.693 6.031 -1.033 1.00 0.00 H new ATOM 0 HA THR A 55 10.527 4.919 1.541 1.00 0.00 H new ATOM 0 HB THR A 55 9.701 6.983 2.505 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.090 7.981 -0.102 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.208 8.599 1.399 1.00 0.00 H new ATOM 0 HG22 THR A 55 11.975 7.005 1.594 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.348 7.503 0.004 1.00 0.00 H new ATOM 802 N LEU A 56 8.137 4.569 2.551 1.00 0.00 N ATOM 803 CA LEU A 56 6.816 4.115 2.948 1.00 0.00 C ATOM 804 C LEU A 56 5.832 5.276 2.875 1.00 0.00 C ATOM 805 O LEU A 56 4.642 5.078 2.632 1.00 0.00 O ATOM 806 CB LEU A 56 6.841 3.459 4.342 1.00 0.00 C ATOM 807 CG LEU A 56 7.397 4.303 5.495 1.00 0.00 C ATOM 808 CD1 LEU A 56 6.348 5.262 6.039 1.00 0.00 C ATOM 809 CD2 LEU A 56 7.915 3.400 6.601 1.00 0.00 C ATOM 0 H LEU A 56 8.829 4.586 3.300 1.00 0.00 H new ATOM 0 HA LEU A 56 6.483 3.343 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.823 3.165 4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 56 7.430 2.544 4.276 1.00 0.00 H new ATOM 0 HG LEU A 56 8.222 4.901 5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.776 5.845 6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.023 5.934 5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.493 4.695 6.407 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.308 4.010 7.415 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.101 2.778 6.974 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.708 2.763 6.209 1.00 0.00 H new ATOM 821 N LYS A 57 6.341 6.490 3.072 1.00 0.00 N ATOM 822 CA LYS A 57 5.517 7.684 2.975 1.00 0.00 C ATOM 823 C LYS A 57 4.997 7.882 1.560 1.00 0.00 C ATOM 824 O LYS A 57 3.869 8.328 1.381 1.00 0.00 O ATOM 825 CB LYS A 57 6.282 8.920 3.420 1.00 0.00 C ATOM 826 CG LYS A 57 5.621 9.612 4.592 1.00 0.00 C ATOM 827 CD LYS A 57 4.228 10.115 4.247 1.00 0.00 C ATOM 828 CE LYS A 57 3.592 10.785 5.448 1.00 0.00 C ATOM 829 NZ LYS A 57 2.168 11.146 5.212 1.00 0.00 N ATOM 0 H LYS A 57 7.319 6.669 3.299 1.00 0.00 H new ATOM 0 HA LYS A 57 4.667 7.541 3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.298 8.637 3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.359 9.617 2.586 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.559 8.921 5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.239 10.450 4.914 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.285 10.820 3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.606 9.283 3.916 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.657 10.119 6.308 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.155 11.684 5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.780 11.601 6.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.105 11.803 4.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.623 10.286 4.999 1.00 0.00 H new ATOM 843 N ASP A 58 5.818 7.563 0.557 1.00 0.00 N ATOM 844 CA ASP A 58 5.369 7.626 -0.836 1.00 0.00 C ATOM 845 C ASP A 58 4.138 6.755 -1.013 1.00 0.00 C ATOM 846 O ASP A 58 3.138 7.174 -1.600 1.00 0.00 O ATOM 847 CB ASP A 58 6.458 7.159 -1.816 1.00 0.00 C ATOM 848 CG ASP A 58 7.580 8.160 -2.002 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.296 9.315 -2.382 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.757 7.793 -1.776 1.00 0.00 O ATOM 0 H ASP A 58 6.785 7.262 0.680 1.00 0.00 H new ATOM 0 HA ASP A 58 5.138 8.668 -1.059 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.877 6.219 -1.458 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.000 6.956 -2.784 1.00 0.00 H new ATOM 855 N ILE A 59 4.224 5.545 -0.477 1.00 0.00 N ATOM 856 CA ILE A 59 3.119 4.600 -0.503 1.00 0.00 C ATOM 857 C ILE A 59 1.873 5.228 0.117 1.00 0.00 C ATOM 858 O ILE A 59 0.824 5.318 -0.524 1.00 0.00 O ATOM 859 CB ILE A 59 3.482 3.310 0.271 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.804 2.724 -0.245 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.363 2.284 0.164 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.784 2.362 -1.714 1.00 0.00 C ATOM 0 H ILE A 59 5.061 5.193 -0.013 1.00 0.00 H new ATOM 0 HA ILE A 59 2.918 4.344 -1.543 1.00 0.00 H new ATOM 0 HB ILE A 59 3.608 3.568 1.323 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.602 3.445 -0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.046 1.833 0.335 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.639 1.385 0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.447 2.700 0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.200 2.031 -0.884 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.753 1.955 -2.002 1.00 0.00 H new ATOM 0 HD12 ILE A 59 4.010 1.617 -1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.575 3.253 -2.306 1.00 0.00 H new ATOM 874 N VAL A 60 2.015 5.685 1.356 1.00 0.00 N ATOM 875 CA VAL A 60 0.917 6.302 2.095 1.00 0.00 C ATOM 876 C VAL A 60 0.346 7.505 1.343 1.00 0.00 C ATOM 877 O VAL A 60 -0.871 7.645 1.210 1.00 0.00 O ATOM 878 CB VAL A 60 1.379 6.755 3.498 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.230 7.371 4.280 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.981 5.590 4.268 1.00 0.00 C ATOM 0 H VAL A 60 2.891 5.639 1.876 1.00 0.00 H new ATOM 0 HA VAL A 60 0.138 5.546 2.198 1.00 0.00 H new ATOM 0 HB VAL A 60 2.147 7.517 3.367 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.584 7.681 5.263 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.152 8.239 3.742 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.567 6.636 4.396 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.300 5.931 5.253 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.235 4.804 4.380 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.841 5.199 3.723 1.00 0.00 H new ATOM 890 N ALA A 61 1.239 8.352 0.838 1.00 0.00 N ATOM 891 CA ALA A 61 0.851 9.579 0.148 1.00 0.00 C ATOM 892 C ALA A 61 -0.053 9.287 -1.046 1.00 0.00 C ATOM 893 O ALA A 61 -1.028 9.999 -1.289 1.00 0.00 O ATOM 894 CB ALA A 61 2.086 10.345 -0.305 1.00 0.00 C ATOM 0 H ALA A 61 2.247 8.208 0.895 1.00 0.00 H new ATOM 0 HA ALA A 61 0.289 10.192 0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.781 11.257 -0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.693 10.602 0.563 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.670 9.725 -0.985 1.00 0.00 H new ATOM 900 N VAL A 62 0.274 8.239 -1.792 1.00 0.00 N ATOM 901 CA VAL A 62 -0.531 7.848 -2.941 1.00 0.00 C ATOM 902 C VAL A 62 -1.842 7.209 -2.489 1.00 0.00 C ATOM 903 O VAL A 62 -2.910 7.530 -3.014 1.00 0.00 O ATOM 904 CB VAL A 62 0.232 6.877 -3.869 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.634 6.468 -5.051 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.525 7.512 -4.359 1.00 0.00 C ATOM 0 H VAL A 62 1.087 7.647 -1.623 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.750 8.755 -3.505 1.00 0.00 H new ATOM 0 HB VAL A 62 0.478 5.983 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.077 5.784 -5.691 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.535 5.973 -4.688 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.912 7.354 -5.622 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.049 6.813 -5.011 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.296 8.423 -4.912 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.157 7.755 -3.505 1.00 0.00 H new ATOM 916 N ILE A 63 -1.758 6.329 -1.493 1.00 0.00 N ATOM 917 CA ILE A 63 -2.932 5.620 -0.985 1.00 0.00 C ATOM 918 C ILE A 63 -4.004 6.586 -0.491 1.00 0.00 C ATOM 919 O ILE A 63 -5.160 6.501 -0.903 1.00 0.00 O ATOM 920 CB ILE A 63 -2.562 4.654 0.163 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.670 3.521 -0.350 1.00 0.00 C ATOM 922 CG2 ILE A 63 -3.819 4.092 0.816 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.240 2.549 0.729 1.00 0.00 C ATOM 0 H ILE A 63 -0.887 6.089 -1.020 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.327 5.046 -1.823 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.005 5.214 0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.203 2.974 -1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.782 3.951 -0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.538 3.414 1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.415 4.910 1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.404 3.550 0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.611 1.774 0.291 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.678 3.082 1.496 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.121 2.090 1.178 1.00 0.00 H new ATOM 935 N GLU A 64 -3.620 7.510 0.383 1.00 0.00 N ATOM 936 CA GLU A 64 -4.580 8.435 0.970 1.00 0.00 C ATOM 937 C GLU A 64 -5.188 9.336 -0.093 1.00 0.00 C ATOM 938 O GLU A 64 -6.372 9.661 -0.034 1.00 0.00 O ATOM 939 CB GLU A 64 -3.936 9.284 2.063 1.00 0.00 C ATOM 940 CG GLU A 64 -3.347 8.471 3.202 1.00 0.00 C ATOM 941 CD GLU A 64 -2.902 9.344 4.355 1.00 0.00 C ATOM 942 OE1 GLU A 64 -1.818 9.957 4.262 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.640 9.437 5.359 1.00 0.00 O ATOM 0 H GLU A 64 -2.658 7.637 0.698 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.373 7.837 1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.149 9.895 1.620 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.682 9.969 2.466 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.088 7.754 3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.497 7.896 2.834 1.00 0.00 H new ATOM 950 N ASP A 65 -4.377 9.712 -1.075 1.00 0.00 N ATOM 951 CA ASP A 65 -4.839 10.554 -2.174 1.00 0.00 C ATOM 952 C ASP A 65 -5.934 9.853 -2.976 1.00 0.00 C ATOM 953 O ASP A 65 -6.786 10.500 -3.589 1.00 0.00 O ATOM 954 CB ASP A 65 -3.669 10.923 -3.088 1.00 0.00 C ATOM 955 CG ASP A 65 -4.112 11.695 -4.315 1.00 0.00 C ATOM 956 OD1 ASP A 65 -4.613 12.829 -4.163 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.975 11.162 -5.435 1.00 0.00 O ATOM 0 H ASP A 65 -3.394 9.447 -1.133 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.258 11.467 -1.750 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.949 11.519 -2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.156 10.014 -3.401 1.00 0.00 H new ATOM 962 N GLN A 66 -5.923 8.526 -2.946 1.00 0.00 N ATOM 963 CA GLN A 66 -6.913 7.733 -3.661 1.00 0.00 C ATOM 964 C GLN A 66 -8.250 7.717 -2.924 1.00 0.00 C ATOM 965 O GLN A 66 -9.254 7.247 -3.457 1.00 0.00 O ATOM 966 CB GLN A 66 -6.417 6.297 -3.846 1.00 0.00 C ATOM 967 CG GLN A 66 -5.167 6.179 -4.702 1.00 0.00 C ATOM 968 CD GLN A 66 -5.349 6.764 -6.088 1.00 0.00 C ATOM 969 OE1 GLN A 66 -5.800 6.082 -7.007 1.00 0.00 O ATOM 970 NE2 GLN A 66 -4.990 8.026 -6.252 1.00 0.00 N ATOM 0 H GLN A 66 -5.236 7.975 -2.431 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.060 8.195 -4.637 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -6.216 5.864 -2.866 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.212 5.705 -4.299 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -4.341 6.687 -4.204 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.889 5.129 -4.789 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -4.620 8.558 -5.464 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -5.083 8.468 -7.167 1.00 0.00 H new ATOM 979 N GLY A 67 -8.257 8.226 -1.698 1.00 0.00 N ATOM 980 CA GLY A 67 -9.482 8.267 -0.925 1.00 0.00 C ATOM 981 C GLY A 67 -9.484 7.266 0.211 1.00 0.00 C ATOM 982 O GLY A 67 -10.481 6.577 0.445 1.00 0.00 O ATOM 0 H GLY A 67 -7.438 8.610 -1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.620 9.270 -0.521 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.329 8.068 -1.582 1.00 0.00 H new ATOM 986 N TYR A 68 -8.365 7.177 0.917 1.00 0.00 N ATOM 987 CA TYR A 68 -8.245 6.264 2.045 1.00 0.00 C ATOM 988 C TYR A 68 -7.556 6.950 3.212 1.00 0.00 C ATOM 989 O TYR A 68 -6.748 7.855 3.024 1.00 0.00 O ATOM 990 CB TYR A 68 -7.448 5.009 1.668 1.00 0.00 C ATOM 991 CG TYR A 68 -8.032 4.221 0.515 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.167 3.437 0.692 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.450 4.254 -0.745 1.00 0.00 C ATOM 994 CE1 TYR A 68 -9.704 2.713 -0.353 1.00 0.00 C ATOM 995 CE2 TYR A 68 -7.983 3.531 -1.797 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.109 2.761 -1.595 1.00 0.00 C ATOM 997 OH TYR A 68 -9.643 2.041 -2.640 1.00 0.00 O ATOM 0 H TYR A 68 -7.527 7.727 0.728 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.255 5.969 2.331 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.430 5.303 1.413 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.383 4.359 2.541 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.636 3.394 1.664 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.567 4.854 -0.906 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -10.587 2.111 -0.198 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -7.520 3.569 -2.772 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.136 1.210 -2.758 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.889 6.519 4.415 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.203 6.978 5.612 1.00 0.00 C ATOM 1009 C ASP A 69 -6.339 5.863 6.160 1.00 0.00 C ATOM 1010 O ASP A 69 -6.838 4.922 6.779 1.00 0.00 O ATOM 1011 CB ASP A 69 -8.196 7.444 6.681 1.00 0.00 C ATOM 1012 CG ASP A 69 -8.831 8.774 6.347 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -8.218 9.819 6.651 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -9.948 8.788 5.790 1.00 0.00 O ATOM 0 H ASP A 69 -8.636 5.847 4.591 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.578 7.829 5.343 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.977 6.692 6.798 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.682 7.522 7.639 1.00 0.00 H new ATOM 1019 N VAL A 70 -5.049 5.952 5.907 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.128 4.916 6.328 1.00 0.00 C ATOM 1021 C VAL A 70 -3.098 5.469 7.305 1.00 0.00 C ATOM 1022 O VAL A 70 -2.382 6.429 7.006 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.429 4.245 5.121 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -4.448 3.506 4.274 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -2.697 5.261 4.261 1.00 0.00 C ATOM 0 H VAL A 70 -4.615 6.731 5.412 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.712 4.150 6.838 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.696 3.541 5.515 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -3.946 3.037 3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -4.935 2.739 4.877 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -5.196 4.209 3.908 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.219 4.752 3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.407 5.995 3.881 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -1.939 5.765 4.860 1.00 0.00 H new