USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 44 GLN : amide:sc= 1.07 K(o=2.3,f=0.62) USER MOD Set 1.2: A 48 TYR OH : rot 138:sc= 1.27 USER MOD Single : A 3 ASN : amide:sc= -0.455 K(o=-0.46,f=-1) USER MOD Single : A 4 GLN : amide:sc= -0.115 X(o=-0.11,f=-0.0053) USER MOD Single : A 5 HIS : no HD1:sc= -0.61 X(o=-0.61,f=-0.17) USER MOD Single : A 9 SER OG : rot 180:sc= 0.387 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 132:sc= -0.743 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.429 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -8.18! C(o=-8.2!,f=-8!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -0.282 K(o=-0.28,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 7.960 4.965 -3.420 1.00 0.00 N ATOM 24 CA VAL A 2 8.777 5.073 -2.181 1.00 0.00 C ATOM 25 C VAL A 2 8.502 6.413 -1.494 1.00 0.00 C ATOM 26 O VAL A 2 9.206 7.382 -1.694 1.00 0.00 O ATOM 27 CB VAL A 2 10.259 4.982 -2.545 1.00 0.00 C ATOM 28 CG1 VAL A 2 10.602 3.543 -2.935 1.00 0.00 C ATOM 29 CG2 VAL A 2 10.550 5.911 -3.724 1.00 0.00 C ATOM 0 HA VAL A 2 8.514 4.262 -1.502 1.00 0.00 H new ATOM 0 HB VAL A 2 10.863 5.280 -1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 2 11.659 3.478 -3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 2 10.393 2.879 -2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.999 3.245 -3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.606 5.848 -3.985 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.946 5.612 -4.581 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.305 6.937 -3.448 1.00 0.00 H new ATOM 39 N ASN A 3 7.485 6.471 -0.677 1.00 0.00 N ATOM 40 CA ASN A 3 7.165 7.742 0.034 1.00 0.00 C ATOM 41 C ASN A 3 6.996 8.883 -0.977 1.00 0.00 C ATOM 42 O ASN A 3 7.599 9.929 -0.849 1.00 0.00 O ATOM 43 CB ASN A 3 8.301 8.081 1.005 1.00 0.00 C ATOM 44 CG ASN A 3 8.921 6.790 1.543 1.00 0.00 C ATOM 45 OD1 ASN A 3 8.228 5.948 2.081 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.205 6.595 1.422 1.00 0.00 N ATOM 0 H ASN A 3 6.861 5.691 -0.471 1.00 0.00 H new ATOM 0 HA ASN A 3 6.234 7.618 0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.060 8.677 0.498 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.920 8.684 1.829 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.626 5.737 1.778 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.788 7.300 0.971 1.00 0.00 H new ATOM 53 N GLN A 4 6.176 8.692 -1.975 1.00 0.00 N ATOM 54 CA GLN A 4 5.961 9.770 -2.986 1.00 0.00 C ATOM 55 C GLN A 4 4.649 9.511 -3.733 1.00 0.00 C ATOM 56 O GLN A 4 4.648 9.038 -4.853 1.00 0.00 O ATOM 57 CB GLN A 4 7.123 9.780 -3.983 1.00 0.00 C ATOM 58 CG GLN A 4 7.303 11.193 -4.542 1.00 0.00 C ATOM 59 CD GLN A 4 8.596 11.798 -3.994 1.00 0.00 C ATOM 60 OE1 GLN A 4 8.583 12.862 -3.407 1.00 0.00 O ATOM 61 NE2 GLN A 4 9.722 11.161 -4.163 1.00 0.00 N ATOM 0 H GLN A 4 5.645 7.836 -2.135 1.00 0.00 H new ATOM 0 HA GLN A 4 5.910 10.735 -2.482 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.040 9.452 -3.493 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.926 9.079 -4.794 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.336 11.163 -5.631 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.452 11.816 -4.266 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.734 10.268 -4.656 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.591 11.556 -3.803 1.00 0.00 H new ATOM 70 N HIS A 5 3.533 9.811 -3.122 1.00 0.00 N ATOM 71 CA HIS A 5 2.223 9.574 -3.798 1.00 0.00 C ATOM 72 C HIS A 5 2.073 8.077 -4.081 1.00 0.00 C ATOM 73 O HIS A 5 3.000 7.427 -4.522 1.00 0.00 O ATOM 74 CB HIS A 5 2.173 10.353 -5.115 1.00 0.00 C ATOM 75 CG HIS A 5 2.295 11.825 -4.833 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.230 12.759 -5.845 1.00 0.00 N ATOM 77 CD2 HIS A 5 2.478 12.505 -3.659 1.00 0.00 C ATOM 78 CE1 HIS A 5 2.371 13.961 -5.268 1.00 0.00 C ATOM 79 NE2 HIS A 5 2.526 13.856 -3.933 1.00 0.00 N ATOM 0 H HIS A 5 3.472 10.209 -2.185 1.00 0.00 H new ATOM 0 HA HIS A 5 1.411 9.911 -3.154 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.981 10.030 -5.772 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.238 10.148 -5.636 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.570 12.058 -2.680 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.362 14.897 -5.806 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.652 14.617 -3.265 1.00 0.00 H new ATOM 87 N LEU A 6 0.921 7.516 -3.827 1.00 0.00 N ATOM 88 CA LEU A 6 0.744 6.059 -4.079 1.00 0.00 C ATOM 89 C LEU A 6 -0.603 5.810 -4.750 1.00 0.00 C ATOM 90 O LEU A 6 -0.681 5.330 -5.865 1.00 0.00 O ATOM 91 CB LEU A 6 0.805 5.313 -2.746 1.00 0.00 C ATOM 92 CG LEU A 6 1.773 4.137 -2.861 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.130 4.648 -3.348 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.941 3.478 -1.489 1.00 0.00 C ATOM 0 H LEU A 6 0.102 8.000 -3.459 1.00 0.00 H new ATOM 0 HA LEU A 6 1.536 5.701 -4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.130 5.988 -1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.187 4.955 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 6 1.380 3.407 -3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.825 3.812 -3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.012 5.121 -4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.521 5.375 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.632 2.639 -1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.337 4.206 -0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.974 3.119 -1.137 1.00 0.00 H new ATOM 106 N CYS A 7 -1.660 6.143 -4.078 1.00 0.00 N ATOM 107 CA CYS A 7 -3.018 5.947 -4.658 1.00 0.00 C ATOM 108 C CYS A 7 -3.286 4.462 -4.905 1.00 0.00 C ATOM 109 O CYS A 7 -2.378 3.677 -5.098 1.00 0.00 O ATOM 110 CB CYS A 7 -3.120 6.709 -5.979 1.00 0.00 C ATOM 111 SG CYS A 7 -3.031 8.486 -5.652 1.00 0.00 S ATOM 0 H CYS A 7 -1.646 6.547 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.759 6.324 -3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.313 6.410 -6.648 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.057 6.466 -6.481 1.00 0.00 H new ATOM 116 N GLY A 8 -4.540 4.083 -4.895 1.00 0.00 N ATOM 117 CA GLY A 8 -4.920 2.657 -5.123 1.00 0.00 C ATOM 118 C GLY A 8 -3.995 2.025 -6.163 1.00 0.00 C ATOM 119 O GLY A 8 -3.443 0.963 -5.954 1.00 0.00 O ATOM 0 H GLY A 8 -5.327 4.712 -4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.859 2.102 -4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.954 2.598 -5.462 1.00 0.00 H new ATOM 123 N SER A 9 -3.820 2.668 -7.284 1.00 0.00 N ATOM 124 CA SER A 9 -2.932 2.102 -8.335 1.00 0.00 C ATOM 125 C SER A 9 -1.611 1.659 -7.705 1.00 0.00 C ATOM 126 O SER A 9 -1.413 0.498 -7.406 1.00 0.00 O ATOM 127 CB SER A 9 -2.658 3.168 -9.396 1.00 0.00 C ATOM 128 OG SER A 9 -2.260 4.374 -8.759 1.00 0.00 O ATOM 0 H SER A 9 -4.254 3.561 -7.517 1.00 0.00 H new ATOM 0 HA SER A 9 -3.418 1.243 -8.798 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.877 2.828 -10.076 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.552 3.338 -9.996 1.00 0.00 H new ATOM 0 HG SER A 9 -2.082 5.059 -9.437 1.00 0.00 H new ATOM 134 N ASP A 10 -0.704 2.573 -7.499 1.00 0.00 N ATOM 135 CA ASP A 10 0.601 2.195 -6.890 1.00 0.00 C ATOM 136 C ASP A 10 0.361 1.584 -5.508 1.00 0.00 C ATOM 137 O ASP A 10 1.225 0.941 -4.945 1.00 0.00 O ATOM 138 CB ASP A 10 1.481 3.440 -6.756 1.00 0.00 C ATOM 139 CG ASP A 10 2.808 3.205 -7.480 1.00 0.00 C ATOM 140 OD1 ASP A 10 3.532 2.312 -7.071 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.075 3.920 -8.431 1.00 0.00 O ATOM 0 H ASP A 10 -0.810 3.562 -7.725 1.00 0.00 H new ATOM 0 HA ASP A 10 1.102 1.465 -7.526 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.972 4.306 -7.179 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.662 3.659 -5.704 1.00 0.00 H new ATOM 146 N LEU A 11 -0.806 1.777 -4.957 1.00 0.00 N ATOM 147 CA LEU A 11 -1.099 1.204 -3.612 1.00 0.00 C ATOM 148 C LEU A 11 -1.226 -0.314 -3.718 1.00 0.00 C ATOM 149 O LEU A 11 -0.394 -1.052 -3.226 1.00 0.00 O ATOM 150 CB LEU A 11 -2.410 1.783 -3.087 1.00 0.00 C ATOM 151 CG LEU A 11 -2.112 2.996 -2.213 1.00 0.00 C ATOM 152 CD1 LEU A 11 -3.347 3.894 -2.144 1.00 0.00 C ATOM 153 CD2 LEU A 11 -1.741 2.529 -0.806 1.00 0.00 C ATOM 0 H LEU A 11 -1.569 2.306 -5.379 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.287 1.455 -2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.053 2.069 -3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.949 1.030 -2.512 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.281 3.557 -2.642 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.132 4.761 -1.519 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.611 4.227 -3.148 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.180 3.335 -1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.528 3.395 -0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.572 1.968 -0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.859 1.891 -0.855 1.00 0.00 H new ATOM 165 N VAL A 12 -2.261 -0.790 -4.354 1.00 0.00 N ATOM 166 CA VAL A 12 -2.432 -2.262 -4.483 1.00 0.00 C ATOM 167 C VAL A 12 -1.460 -2.783 -5.546 1.00 0.00 C ATOM 168 O VAL A 12 -0.836 -3.811 -5.379 1.00 0.00 O ATOM 169 CB VAL A 12 -3.887 -2.583 -4.863 1.00 0.00 C ATOM 170 CG1 VAL A 12 -4.816 -1.533 -4.254 1.00 0.00 C ATOM 171 CG2 VAL A 12 -4.058 -2.576 -6.384 1.00 0.00 C ATOM 0 H VAL A 12 -2.992 -0.225 -4.787 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.214 -2.752 -3.534 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.136 -3.573 -4.480 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.848 -1.760 -4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.714 -1.542 -3.169 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.550 -0.547 -4.635 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.094 -2.805 -6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.799 -1.592 -6.775 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.403 -3.326 -6.827 1.00 0.00 H new ATOM 181 N GLU A 13 -1.313 -2.069 -6.631 1.00 0.00 N ATOM 182 CA GLU A 13 -0.366 -2.520 -7.688 1.00 0.00 C ATOM 183 C GLU A 13 1.002 -2.734 -7.042 1.00 0.00 C ATOM 184 O GLU A 13 1.828 -3.486 -7.524 1.00 0.00 O ATOM 185 CB GLU A 13 -0.262 -1.449 -8.777 1.00 0.00 C ATOM 186 CG GLU A 13 0.249 -2.083 -10.073 1.00 0.00 C ATOM 187 CD GLU A 13 -0.125 -1.192 -11.260 1.00 0.00 C ATOM 188 OE1 GLU A 13 0.454 -0.126 -11.381 1.00 0.00 O ATOM 189 OE2 GLU A 13 -0.987 -1.592 -12.026 1.00 0.00 O ATOM 0 H GLU A 13 -1.806 -1.198 -6.829 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.718 -3.447 -8.141 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.236 -0.990 -8.944 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.413 -0.655 -8.457 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.331 -2.210 -10.026 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.183 -3.076 -10.200 1.00 0.00 H new ATOM 196 N ALA A 14 1.239 -2.088 -5.933 1.00 0.00 N ATOM 197 CA ALA A 14 2.536 -2.267 -5.239 1.00 0.00 C ATOM 198 C ALA A 14 2.368 -3.375 -4.215 1.00 0.00 C ATOM 199 O ALA A 14 3.106 -4.329 -4.235 1.00 0.00 O ATOM 200 CB ALA A 14 2.963 -0.964 -4.560 1.00 0.00 C ATOM 0 H ALA A 14 0.588 -1.445 -5.481 1.00 0.00 H new ATOM 0 HA ALA A 14 3.314 -2.534 -5.954 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.917 -1.113 -4.055 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.068 -0.180 -5.310 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.208 -0.670 -3.831 1.00 0.00 H new ATOM 206 N LEU A 15 1.371 -3.303 -3.353 1.00 0.00 N ATOM 207 CA LEU A 15 1.153 -4.429 -2.393 1.00 0.00 C ATOM 208 C LEU A 15 1.306 -5.706 -3.212 1.00 0.00 C ATOM 209 O LEU A 15 1.778 -6.727 -2.751 1.00 0.00 O ATOM 210 CB LEU A 15 -0.260 -4.359 -1.807 1.00 0.00 C ATOM 211 CG LEU A 15 -0.427 -3.061 -1.015 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.869 -2.565 -1.146 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.113 -3.322 0.458 1.00 0.00 C ATOM 0 H LEU A 15 0.714 -2.527 -3.277 1.00 0.00 H new ATOM 0 HA LEU A 15 1.858 -4.388 -1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.999 -4.405 -2.607 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.438 -5.217 -1.159 1.00 0.00 H new ATOM 0 HG LEU A 15 0.255 -2.306 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.988 -1.640 -0.582 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.097 -2.381 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.550 -3.320 -0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.231 -2.398 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.796 -4.077 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.913 -3.677 0.554 1.00 0.00 H new ATOM 225 N TYR A 16 0.952 -5.598 -4.468 1.00 0.00 N ATOM 226 CA TYR A 16 1.104 -6.719 -5.418 1.00 0.00 C ATOM 227 C TYR A 16 2.594 -7.032 -5.530 1.00 0.00 C ATOM 228 O TYR A 16 3.034 -8.135 -5.272 1.00 0.00 O ATOM 229 CB TYR A 16 0.589 -6.255 -6.779 1.00 0.00 C ATOM 230 CG TYR A 16 0.869 -7.299 -7.818 1.00 0.00 C ATOM 231 CD1 TYR A 16 2.182 -7.540 -8.250 1.00 0.00 C ATOM 232 CD2 TYR A 16 -0.191 -8.030 -8.347 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.425 -8.525 -9.217 1.00 0.00 C ATOM 234 CE2 TYR A 16 0.048 -9.012 -9.316 1.00 0.00 C ATOM 235 CZ TYR A 16 1.357 -9.261 -9.751 1.00 0.00 C ATOM 236 OH TYR A 16 1.594 -10.232 -10.702 1.00 0.00 O ATOM 0 H TYR A 16 0.554 -4.752 -4.876 1.00 0.00 H new ATOM 0 HA TYR A 16 0.553 -7.600 -5.088 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.483 -6.063 -6.725 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.068 -5.316 -7.057 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.002 -6.969 -7.839 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.199 -7.839 -8.010 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.434 -8.717 -9.551 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.775 -9.577 -9.728 1.00 0.00 H new ATOM 0 HH TYR A 16 0.746 -10.647 -10.964 1.00 0.00 H new ATOM 246 N LEU A 17 3.377 -6.050 -5.901 1.00 0.00 N ATOM 247 CA LEU A 17 4.848 -6.271 -6.014 1.00 0.00 C ATOM 248 C LEU A 17 5.417 -6.463 -4.607 1.00 0.00 C ATOM 249 O LEU A 17 6.360 -7.198 -4.390 1.00 0.00 O ATOM 250 CB LEU A 17 5.497 -5.046 -6.666 1.00 0.00 C ATOM 251 CG LEU A 17 6.463 -5.492 -7.766 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.138 -4.747 -9.062 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.898 -5.173 -7.342 1.00 0.00 C ATOM 0 H LEU A 17 3.061 -5.108 -6.130 1.00 0.00 H new ATOM 0 HA LEU A 17 5.052 -7.151 -6.624 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.729 -4.397 -7.086 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.031 -4.464 -5.915 1.00 0.00 H new ATOM 0 HG LEU A 17 6.360 -6.565 -7.928 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.826 -5.064 -9.846 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.115 -4.971 -9.364 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.242 -3.674 -8.901 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.588 -5.490 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.000 -4.100 -7.182 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.130 -5.702 -6.418 1.00 0.00 H new ATOM 265 N VAL A 18 4.828 -5.802 -3.653 1.00 0.00 N ATOM 266 CA VAL A 18 5.279 -5.911 -2.241 1.00 0.00 C ATOM 267 C VAL A 18 5.155 -7.362 -1.784 1.00 0.00 C ATOM 268 O VAL A 18 5.985 -7.877 -1.062 1.00 0.00 O ATOM 269 CB VAL A 18 4.377 -5.022 -1.384 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.908 -4.948 0.042 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.338 -3.613 -1.979 1.00 0.00 C ATOM 0 H VAL A 18 4.035 -5.177 -3.797 1.00 0.00 H new ATOM 0 HA VAL A 18 6.318 -5.595 -2.145 1.00 0.00 H new ATOM 0 HB VAL A 18 3.374 -5.448 -1.369 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.256 -4.312 0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.934 -5.949 0.473 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.915 -4.530 0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.695 -2.978 -1.369 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.346 -3.198 -1.998 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.945 -3.658 -2.995 1.00 0.00 H new ATOM 281 N CYS A 19 4.119 -8.019 -2.208 1.00 0.00 N ATOM 282 CA CYS A 19 3.918 -9.442 -1.818 1.00 0.00 C ATOM 283 C CYS A 19 4.011 -10.323 -3.064 1.00 0.00 C ATOM 284 O CYS A 19 4.985 -11.018 -3.275 1.00 0.00 O ATOM 285 CB CYS A 19 2.537 -9.609 -1.180 1.00 0.00 C ATOM 286 SG CYS A 19 2.725 -9.972 0.582 1.00 0.00 S ATOM 0 H CYS A 19 3.395 -7.631 -2.813 1.00 0.00 H new ATOM 0 HA CYS A 19 4.685 -9.735 -1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.951 -8.700 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.993 -10.415 -1.672 1.00 0.00 H new ATOM 291 N GLY A 20 3.004 -10.295 -3.894 1.00 0.00 N ATOM 292 CA GLY A 20 3.032 -11.127 -5.129 1.00 0.00 C ATOM 293 C GLY A 20 2.554 -12.542 -4.807 1.00 0.00 C ATOM 294 O GLY A 20 2.915 -13.496 -5.468 1.00 0.00 O ATOM 0 H GLY A 20 2.163 -9.731 -3.770 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.394 -10.682 -5.893 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.043 -11.158 -5.536 1.00 0.00 H new ATOM 298 N GLU A 21 1.745 -12.689 -3.794 1.00 0.00 N ATOM 299 CA GLU A 21 1.245 -14.044 -3.430 1.00 0.00 C ATOM 300 C GLU A 21 -0.282 -14.067 -3.521 1.00 0.00 C ATOM 301 O GLU A 21 -0.848 -14.406 -4.541 1.00 0.00 O ATOM 302 CB GLU A 21 1.679 -14.376 -2.000 1.00 0.00 C ATOM 303 CG GLU A 21 3.199 -14.550 -1.955 1.00 0.00 C ATOM 304 CD GLU A 21 3.824 -13.402 -1.161 1.00 0.00 C ATOM 305 OE1 GLU A 21 3.117 -12.447 -0.879 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.999 -13.495 -0.847 1.00 0.00 O ATOM 0 H GLU A 21 1.409 -11.929 -3.203 1.00 0.00 H new ATOM 0 HA GLU A 21 1.658 -14.783 -4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.373 -13.579 -1.322 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.188 -15.288 -1.662 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.452 -15.505 -1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.603 -14.568 -2.967 1.00 0.00 H new ATOM 313 N ARG A 22 -0.953 -13.707 -2.462 1.00 0.00 N ATOM 314 CA ARG A 22 -2.443 -13.707 -2.492 1.00 0.00 C ATOM 315 C ARG A 22 -2.946 -12.286 -2.750 1.00 0.00 C ATOM 316 O ARG A 22 -3.838 -11.801 -2.082 1.00 0.00 O ATOM 317 CB ARG A 22 -2.978 -14.203 -1.147 1.00 0.00 C ATOM 318 CG ARG A 22 -3.215 -15.714 -1.217 1.00 0.00 C ATOM 319 CD ARG A 22 -2.037 -16.446 -0.570 1.00 0.00 C ATOM 320 NE ARG A 22 -1.720 -17.672 -1.357 1.00 0.00 N ATOM 321 CZ ARG A 22 -2.569 -18.663 -1.395 1.00 0.00 C ATOM 322 NH1 ARG A 22 -3.090 -19.120 -0.289 1.00 0.00 N ATOM 323 NH2 ARG A 22 -2.893 -19.199 -2.540 1.00 0.00 N ATOM 0 H ARG A 22 -0.535 -13.413 -1.579 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.793 -14.366 -3.287 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.267 -13.972 -0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.908 -13.689 -0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.142 -15.971 -0.705 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.326 -16.028 -2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.166 -15.792 -0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.282 -16.714 0.458 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.839 -17.737 -1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.834 -18.703 0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.753 -19.894 -0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.483 -18.844 -3.404 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.556 -19.973 -2.571 1.00 0.00 H new ATOM 337 N GLY A 23 -2.385 -11.615 -3.719 1.00 0.00 N ATOM 338 CA GLY A 23 -2.831 -10.225 -4.025 1.00 0.00 C ATOM 339 C GLY A 23 -2.876 -9.403 -2.736 1.00 0.00 C ATOM 340 O GLY A 23 -3.776 -8.613 -2.530 1.00 0.00 O ATOM 0 H GLY A 23 -1.636 -11.970 -4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.149 -9.763 -4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.816 -10.243 -4.491 1.00 0.00 H new ATOM 344 N PHE A 24 -1.907 -9.585 -1.875 1.00 0.00 N ATOM 345 CA PHE A 24 -1.865 -8.822 -0.589 1.00 0.00 C ATOM 346 C PHE A 24 -3.253 -8.791 0.056 1.00 0.00 C ATOM 347 O PHE A 24 -4.194 -9.386 -0.429 1.00 0.00 O ATOM 348 CB PHE A 24 -1.377 -7.388 -0.839 1.00 0.00 C ATOM 349 CG PHE A 24 -2.052 -6.812 -2.063 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.480 -6.992 -3.329 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.252 -6.096 -1.934 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.104 -6.460 -4.464 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.875 -5.563 -3.071 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.301 -5.745 -4.334 1.00 0.00 C ATOM 0 H PHE A 24 -1.134 -10.237 -2.009 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.171 -9.322 0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.592 -6.766 0.030 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.296 -7.383 -0.975 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.556 -7.542 -3.430 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.695 -5.956 -0.959 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.662 -6.601 -5.439 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.798 -5.012 -2.972 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.782 -5.334 -5.209 1.00 0.00 H new ATOM 364 N PHE A 25 -3.386 -8.106 1.159 1.00 0.00 N ATOM 365 CA PHE A 25 -4.712 -8.041 1.834 1.00 0.00 C ATOM 366 C PHE A 25 -5.212 -6.594 1.826 1.00 0.00 C ATOM 367 O PHE A 25 -4.671 -5.737 2.495 1.00 0.00 O ATOM 368 CB PHE A 25 -4.578 -8.535 3.275 1.00 0.00 C ATOM 369 CG PHE A 25 -5.953 -8.738 3.867 1.00 0.00 C ATOM 370 CD1 PHE A 25 -6.907 -9.497 3.177 1.00 0.00 C ATOM 371 CD2 PHE A 25 -6.275 -8.166 5.105 1.00 0.00 C ATOM 372 CE1 PHE A 25 -8.182 -9.686 3.725 1.00 0.00 C ATOM 373 CE2 PHE A 25 -7.551 -8.354 5.653 1.00 0.00 C ATOM 374 CZ PHE A 25 -8.505 -9.114 4.963 1.00 0.00 C ATOM 0 H PHE A 25 -2.636 -7.590 1.620 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.424 -8.674 1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.018 -9.470 3.300 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.018 -7.812 3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.659 -9.937 2.222 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.540 -7.580 5.637 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -8.917 -10.273 3.193 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.799 -7.913 6.607 1.00 0.00 H new ATOM 0 HZ PHE A 25 -9.489 -9.259 5.385 1.00 0.00 H new ATOM 384 N TYR A 26 -6.235 -6.317 1.065 1.00 0.00 N ATOM 385 CA TYR A 26 -6.765 -4.926 1.001 1.00 0.00 C ATOM 386 C TYR A 26 -8.074 -4.831 1.789 1.00 0.00 C ATOM 387 O TYR A 26 -9.119 -5.242 1.326 1.00 0.00 O ATOM 388 CB TYR A 26 -7.025 -4.552 -0.459 1.00 0.00 C ATOM 389 CG TYR A 26 -6.478 -3.172 -0.736 1.00 0.00 C ATOM 390 CD1 TYR A 26 -5.236 -2.791 -0.212 1.00 0.00 C ATOM 391 CD2 TYR A 26 -7.213 -2.273 -1.521 1.00 0.00 C ATOM 392 CE1 TYR A 26 -4.729 -1.510 -0.470 1.00 0.00 C ATOM 393 CE2 TYR A 26 -6.706 -0.992 -1.780 1.00 0.00 C ATOM 394 CZ TYR A 26 -5.464 -0.611 -1.255 1.00 0.00 C ATOM 395 OH TYR A 26 -4.963 0.649 -1.512 1.00 0.00 O ATOM 0 H TYR A 26 -6.727 -6.995 0.484 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.035 -4.242 1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.554 -5.280 -1.120 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -8.095 -4.578 -0.666 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.669 -3.485 0.391 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.170 -2.567 -1.926 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.772 -1.216 -0.064 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.273 -0.299 -2.384 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.036 0.841 -2.470 1.00 0.00 H new ATOM 405 N THR A 27 -8.026 -4.285 2.974 1.00 0.00 N ATOM 406 CA THR A 27 -9.268 -4.158 3.786 1.00 0.00 C ATOM 407 C THR A 27 -9.383 -2.724 4.315 1.00 0.00 C ATOM 408 O THR A 27 -8.765 -1.813 3.801 1.00 0.00 O ATOM 409 CB THR A 27 -9.216 -5.138 4.960 1.00 0.00 C ATOM 410 OG1 THR A 27 -10.488 -5.188 5.589 1.00 0.00 O ATOM 411 CG2 THR A 27 -8.164 -4.678 5.969 1.00 0.00 C ATOM 0 H THR A 27 -7.180 -3.922 3.414 1.00 0.00 H new ATOM 0 HA THR A 27 -10.135 -4.387 3.166 1.00 0.00 H new ATOM 0 HB THR A 27 -8.952 -6.130 4.593 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.457 -5.817 6.340 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.130 -5.378 6.804 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.188 -4.641 5.486 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.423 -3.686 6.338 1.00 0.00 H new ATOM 419 N ASP A 28 -10.168 -2.516 5.335 1.00 0.00 N ATOM 420 CA ASP A 28 -10.322 -1.140 5.889 1.00 0.00 C ATOM 421 C ASP A 28 -11.121 -0.281 4.902 1.00 0.00 C ATOM 422 O ASP A 28 -11.210 0.922 5.042 1.00 0.00 O ATOM 423 CB ASP A 28 -8.940 -0.521 6.106 1.00 0.00 C ATOM 424 CG ASP A 28 -9.055 0.650 7.085 1.00 0.00 C ATOM 425 OD1 ASP A 28 -10.050 0.715 7.786 1.00 0.00 O ATOM 426 OD2 ASP A 28 -8.143 1.462 7.117 1.00 0.00 O ATOM 0 H ASP A 28 -10.710 -3.238 5.809 1.00 0.00 H new ATOM 0 HA ASP A 28 -10.851 -1.186 6.841 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.251 -1.270 6.497 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.531 -0.177 5.156 1.00 0.00 H new ATOM 431 N LYS A 29 -11.697 -0.899 3.904 1.00 0.00 N ATOM 432 CA LYS A 29 -12.497 -0.147 2.892 1.00 0.00 C ATOM 433 C LYS A 29 -11.566 0.436 1.836 1.00 0.00 C ATOM 434 O LYS A 29 -11.831 1.466 1.247 1.00 0.00 O ATOM 435 CB LYS A 29 -13.284 0.978 3.568 1.00 0.00 C ATOM 436 CG LYS A 29 -14.567 1.245 2.778 1.00 0.00 C ATOM 437 CD LYS A 29 -15.591 0.152 3.086 1.00 0.00 C ATOM 438 CE LYS A 29 -16.771 0.757 3.848 1.00 0.00 C ATOM 439 NZ LYS A 29 -18.046 0.237 3.280 1.00 0.00 N ATOM 0 H LYS A 29 -11.646 -1.905 3.745 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.201 -0.831 2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.526 0.702 4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.678 1.883 3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.972 2.222 3.041 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.351 1.266 1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.939 -0.306 2.160 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.129 -0.638 3.678 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -16.702 0.505 4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.745 1.844 3.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -18.849 0.648 3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -18.111 0.499 2.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -18.069 -0.799 3.370 1.00 0.00 H new ATOM 453 N GLY A 30 -10.482 -0.228 1.597 1.00 0.00 N ATOM 454 CA GLY A 30 -9.506 0.252 0.579 1.00 0.00 C ATOM 455 C GLY A 30 -8.493 1.177 1.246 1.00 0.00 C ATOM 456 O GLY A 30 -7.368 1.299 0.802 1.00 0.00 O ATOM 0 H GLY A 30 -10.221 -1.095 2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.995 -0.595 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.027 0.780 -0.220 1.00 0.00 H new ATOM 460 N ILE A 31 -8.891 1.822 2.312 1.00 0.00 N ATOM 461 CA ILE A 31 -7.966 2.749 3.034 1.00 0.00 C ATOM 462 C ILE A 31 -7.068 3.473 2.028 1.00 0.00 C ATOM 463 O ILE A 31 -5.932 3.795 2.313 1.00 0.00 O ATOM 464 CB ILE A 31 -7.102 1.942 3.999 1.00 0.00 C ATOM 465 CG1 ILE A 31 -6.121 2.876 4.710 1.00 0.00 C ATOM 466 CG2 ILE A 31 -6.328 0.886 3.214 1.00 0.00 C ATOM 467 CD1 ILE A 31 -5.862 2.361 6.126 1.00 0.00 C ATOM 0 H ILE A 31 -9.824 1.746 2.717 1.00 0.00 H new ATOM 0 HA ILE A 31 -8.548 3.486 3.588 1.00 0.00 H new ATOM 0 HB ILE A 31 -7.735 1.455 4.741 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.185 2.929 4.154 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.527 3.887 4.748 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.708 0.306 3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.029 0.222 2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.693 1.375 2.475 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.163 3.026 6.633 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.801 2.331 6.680 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.438 1.358 6.077 1.00 0.00 H new ATOM 479 N VAL A 32 -7.567 3.716 0.849 1.00 0.00 N ATOM 480 CA VAL A 32 -6.747 4.405 -0.187 1.00 0.00 C ATOM 481 C VAL A 32 -6.925 5.917 -0.064 1.00 0.00 C ATOM 482 O VAL A 32 -6.265 6.685 -0.735 1.00 0.00 O ATOM 483 CB VAL A 32 -7.212 3.950 -1.570 1.00 0.00 C ATOM 484 CG1 VAL A 32 -8.616 4.492 -1.836 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.252 4.483 -2.634 1.00 0.00 C ATOM 0 H VAL A 32 -8.512 3.466 0.556 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.695 4.156 -0.047 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.227 2.861 -1.608 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -8.950 4.169 -2.822 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.302 4.113 -1.078 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.599 5.581 -1.798 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.585 4.158 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.237 5.572 -2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.250 4.099 -2.445 1.00 0.00 H new ATOM 495 N GLU A 33 -7.814 6.353 0.784 1.00 0.00 N ATOM 496 CA GLU A 33 -8.033 7.816 0.941 1.00 0.00 C ATOM 497 C GLU A 33 -6.936 8.409 1.829 1.00 0.00 C ATOM 498 O GLU A 33 -6.906 9.598 2.076 1.00 0.00 O ATOM 499 CB GLU A 33 -9.397 8.061 1.588 1.00 0.00 C ATOM 500 CG GLU A 33 -10.462 8.200 0.499 1.00 0.00 C ATOM 501 CD GLU A 33 -11.791 8.609 1.137 1.00 0.00 C ATOM 502 OE1 GLU A 33 -12.231 7.916 2.039 1.00 0.00 O ATOM 503 OE2 GLU A 33 -12.344 9.611 0.715 1.00 0.00 O ATOM 0 H GLU A 33 -8.397 5.760 1.374 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.002 8.292 -0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.649 7.236 2.254 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.365 8.964 2.197 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -10.153 8.945 -0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.577 7.257 -0.035 1.00 0.00 H new ATOM 510 N GLN A 34 -6.036 7.597 2.318 1.00 0.00 N ATOM 511 CA GLN A 34 -4.957 8.140 3.193 1.00 0.00 C ATOM 512 C GLN A 34 -3.585 7.863 2.572 1.00 0.00 C ATOM 513 O GLN A 34 -2.569 7.950 3.234 1.00 0.00 O ATOM 514 CB GLN A 34 -5.036 7.484 4.573 1.00 0.00 C ATOM 515 CG GLN A 34 -5.029 5.962 4.422 1.00 0.00 C ATOM 516 CD GLN A 34 -5.032 5.317 5.808 1.00 0.00 C ATOM 517 OE1 GLN A 34 -4.013 4.848 6.277 1.00 0.00 O ATOM 518 NE2 GLN A 34 -6.143 5.276 6.492 1.00 0.00 N ATOM 0 H GLN A 34 -6.001 6.591 2.151 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.091 9.217 3.293 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.193 7.802 5.186 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -5.942 7.804 5.087 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.902 5.637 3.855 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.149 5.645 3.862 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.998 5.669 6.099 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.156 4.851 7.419 1.00 0.00 H new ATOM 527 N CYS A 35 -3.541 7.537 1.310 1.00 0.00 N ATOM 528 CA CYS A 35 -2.225 7.266 0.662 1.00 0.00 C ATOM 529 C CYS A 35 -2.292 7.676 -0.814 1.00 0.00 C ATOM 530 O CYS A 35 -1.490 7.258 -1.626 1.00 0.00 O ATOM 531 CB CYS A 35 -1.898 5.774 0.778 1.00 0.00 C ATOM 532 SG CYS A 35 -0.292 5.441 0.010 1.00 0.00 S ATOM 0 H CYS A 35 -4.354 7.447 0.701 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.444 7.842 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.880 5.476 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.674 5.183 0.292 1.00 0.00 H new ATOM 537 N CYS A 36 -3.244 8.496 -1.163 1.00 0.00 N ATOM 538 CA CYS A 36 -3.366 8.938 -2.582 1.00 0.00 C ATOM 539 C CYS A 36 -3.277 10.465 -2.655 1.00 0.00 C ATOM 540 O CYS A 36 -2.947 11.027 -3.681 1.00 0.00 O ATOM 541 CB CYS A 36 -4.722 8.493 -3.133 1.00 0.00 C ATOM 542 SG CYS A 36 -4.845 8.940 -4.884 1.00 0.00 S ATOM 0 H CYS A 36 -3.943 8.880 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.561 8.496 -3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.838 7.416 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.527 8.965 -2.570 1.00 0.00 H new ATOM 547 N THR A 37 -3.580 11.141 -1.583 1.00 0.00 N ATOM 548 CA THR A 37 -3.523 12.631 -1.602 1.00 0.00 C ATOM 549 C THR A 37 -2.173 13.104 -1.059 1.00 0.00 C ATOM 550 O THR A 37 -1.699 14.171 -1.394 1.00 0.00 O ATOM 551 CB THR A 37 -4.649 13.190 -0.730 1.00 0.00 C ATOM 552 OG1 THR A 37 -4.494 14.596 -0.601 1.00 0.00 O ATOM 553 CG2 THR A 37 -4.599 12.539 0.653 1.00 0.00 C ATOM 0 H THR A 37 -3.865 10.728 -0.695 1.00 0.00 H new ATOM 0 HA THR A 37 -3.641 12.986 -2.626 1.00 0.00 H new ATOM 0 HB THR A 37 -5.610 12.972 -1.196 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.216 14.955 -0.044 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.402 12.939 1.272 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.721 11.461 0.552 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.638 12.753 1.121 1.00 0.00 H new ATOM 561 N SER A 38 -1.549 12.319 -0.225 1.00 0.00 N ATOM 562 CA SER A 38 -0.231 12.729 0.337 1.00 0.00 C ATOM 563 C SER A 38 0.667 11.500 0.481 1.00 0.00 C ATOM 564 O SER A 38 0.451 10.484 -0.147 1.00 0.00 O ATOM 565 CB SER A 38 -0.437 13.370 1.709 1.00 0.00 C ATOM 566 OG SER A 38 -0.836 12.370 2.638 1.00 0.00 O ATOM 0 H SER A 38 -1.894 11.413 0.091 1.00 0.00 H new ATOM 0 HA SER A 38 0.240 13.448 -0.333 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.485 13.846 2.043 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.195 14.150 1.649 1.00 0.00 H new ATOM 0 HG SER A 38 -0.968 12.777 3.520 1.00 0.00 H new ATOM 572 N ILE A 39 1.675 11.586 1.305 1.00 0.00 N ATOM 573 CA ILE A 39 2.584 10.420 1.488 1.00 0.00 C ATOM 574 C ILE A 39 2.082 9.567 2.654 1.00 0.00 C ATOM 575 O ILE A 39 2.199 9.942 3.804 1.00 0.00 O ATOM 576 CB ILE A 39 4.007 10.907 1.793 1.00 0.00 C ATOM 577 CG1 ILE A 39 4.207 12.321 1.235 1.00 0.00 C ATOM 578 CG2 ILE A 39 5.020 9.962 1.145 1.00 0.00 C ATOM 579 CD1 ILE A 39 3.792 12.354 -0.237 1.00 0.00 C ATOM 0 H ILE A 39 1.908 12.411 1.858 1.00 0.00 H new ATOM 0 HA ILE A 39 2.596 9.828 0.573 1.00 0.00 H new ATOM 0 HB ILE A 39 4.154 10.921 2.873 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.615 13.036 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.251 12.619 1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.031 10.308 1.362 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.887 8.957 1.545 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.865 9.947 0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.935 13.360 -0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.403 11.651 -0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.742 12.075 -0.325 1.00 0.00 H new ATOM 591 N CYS A 40 1.527 8.421 2.369 1.00 0.00 N ATOM 592 CA CYS A 40 1.021 7.549 3.467 1.00 0.00 C ATOM 593 C CYS A 40 2.215 6.987 4.253 1.00 0.00 C ATOM 594 O CYS A 40 2.987 7.730 4.825 1.00 0.00 O ATOM 595 CB CYS A 40 0.180 6.414 2.869 1.00 0.00 C ATOM 596 SG CYS A 40 1.075 5.658 1.487 1.00 0.00 S ATOM 0 H CYS A 40 1.402 8.051 1.427 1.00 0.00 H new ATOM 0 HA CYS A 40 0.393 8.125 4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.032 5.665 3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.780 6.801 2.526 1.00 0.00 H new ATOM 601 N SER A 41 2.388 5.690 4.286 1.00 0.00 N ATOM 602 CA SER A 41 3.539 5.114 5.032 1.00 0.00 C ATOM 603 C SER A 41 3.978 3.823 4.348 1.00 0.00 C ATOM 604 O SER A 41 3.533 2.747 4.694 1.00 0.00 O ATOM 605 CB SER A 41 3.127 4.813 6.473 1.00 0.00 C ATOM 606 OG SER A 41 1.727 5.009 6.613 1.00 0.00 O ATOM 0 H SER A 41 1.782 5.009 3.829 1.00 0.00 H new ATOM 0 HA SER A 41 4.362 5.829 5.040 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.390 3.787 6.731 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.667 5.463 7.161 1.00 0.00 H new ATOM 0 HG SER A 41 1.460 4.815 7.536 1.00 0.00 H new ATOM 612 N LEU A 42 4.842 3.933 3.375 1.00 0.00 N ATOM 613 CA LEU A 42 5.331 2.729 2.641 1.00 0.00 C ATOM 614 C LEU A 42 5.459 1.541 3.601 1.00 0.00 C ATOM 615 O LEU A 42 5.282 0.401 3.220 1.00 0.00 O ATOM 616 CB LEU A 42 6.700 3.041 2.031 1.00 0.00 C ATOM 617 CG LEU A 42 7.007 2.045 0.911 1.00 0.00 C ATOM 618 CD1 LEU A 42 7.182 0.645 1.502 1.00 0.00 C ATOM 619 CD2 LEU A 42 5.852 2.034 -0.093 1.00 0.00 C ATOM 0 H LEU A 42 5.235 4.817 3.053 1.00 0.00 H new ATOM 0 HA LEU A 42 4.621 2.472 1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.710 4.058 1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.471 2.988 2.799 1.00 0.00 H new ATOM 0 HG LEU A 42 7.926 2.342 0.406 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.401 -0.063 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.006 0.652 2.216 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.265 0.347 2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.070 1.324 -0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.933 1.739 0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.729 3.031 -0.517 1.00 0.00 H new ATOM 631 N TYR A 43 5.757 1.800 4.845 1.00 0.00 N ATOM 632 CA TYR A 43 5.888 0.690 5.829 1.00 0.00 C ATOM 633 C TYR A 43 4.507 0.073 6.091 1.00 0.00 C ATOM 634 O TYR A 43 4.325 -1.124 6.001 1.00 0.00 O ATOM 635 CB TYR A 43 6.478 1.246 7.133 1.00 0.00 C ATOM 636 CG TYR A 43 6.144 0.337 8.295 1.00 0.00 C ATOM 637 CD1 TYR A 43 4.958 0.535 9.014 1.00 0.00 C ATOM 638 CD2 TYR A 43 7.018 -0.698 8.653 1.00 0.00 C ATOM 639 CE1 TYR A 43 4.645 -0.302 10.092 1.00 0.00 C ATOM 640 CE2 TYR A 43 6.704 -1.537 9.732 1.00 0.00 C ATOM 641 CZ TYR A 43 5.517 -1.338 10.452 1.00 0.00 C ATOM 642 OH TYR A 43 5.208 -2.163 11.514 1.00 0.00 O ATOM 0 H TYR A 43 5.916 2.734 5.222 1.00 0.00 H new ATOM 0 HA TYR A 43 6.549 -0.083 5.436 1.00 0.00 H new ATOM 0 HB2 TYR A 43 7.560 1.342 7.038 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.085 2.245 7.320 1.00 0.00 H new ATOM 0 HD1 TYR A 43 4.285 1.333 8.737 1.00 0.00 H new ATOM 0 HD2 TYR A 43 7.932 -0.849 8.099 1.00 0.00 H new ATOM 0 HE1 TYR A 43 3.731 -0.149 10.646 1.00 0.00 H new ATOM 0 HE2 TYR A 43 7.376 -2.336 10.008 1.00 0.00 H new ATOM 0 HH TYR A 43 5.918 -2.829 11.628 1.00 0.00 H new ATOM 652 N GLN A 44 3.535 0.881 6.415 1.00 0.00 N ATOM 653 CA GLN A 44 2.173 0.338 6.684 1.00 0.00 C ATOM 654 C GLN A 44 1.680 -0.432 5.457 1.00 0.00 C ATOM 655 O GLN A 44 0.967 -1.409 5.568 1.00 0.00 O ATOM 656 CB GLN A 44 1.215 1.495 6.979 1.00 0.00 C ATOM 657 CG GLN A 44 0.333 1.138 8.178 1.00 0.00 C ATOM 658 CD GLN A 44 -0.669 2.268 8.425 1.00 0.00 C ATOM 659 OE1 GLN A 44 -1.648 2.394 7.716 1.00 0.00 O ATOM 660 NE2 GLN A 44 -0.464 3.101 9.408 1.00 0.00 N ATOM 0 H GLN A 44 3.625 1.893 6.505 1.00 0.00 H new ATOM 0 HA GLN A 44 2.210 -0.333 7.542 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.780 2.404 7.188 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.595 1.699 6.106 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.195 0.203 7.990 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.949 0.983 9.064 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.358 2.995 10.003 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.125 3.858 9.581 1.00 0.00 H new ATOM 669 N LEU A 45 2.055 0.006 4.286 1.00 0.00 N ATOM 670 CA LEU A 45 1.611 -0.692 3.046 1.00 0.00 C ATOM 671 C LEU A 45 2.292 -2.062 2.958 1.00 0.00 C ATOM 672 O LEU A 45 1.684 -3.045 2.585 1.00 0.00 O ATOM 673 CB LEU A 45 1.985 0.168 1.831 1.00 0.00 C ATOM 674 CG LEU A 45 2.082 -0.700 0.572 1.00 0.00 C ATOM 675 CD1 LEU A 45 1.860 0.169 -0.665 1.00 0.00 C ATOM 676 CD2 LEU A 45 3.471 -1.337 0.500 1.00 0.00 C ATOM 0 H LEU A 45 2.651 0.819 4.134 1.00 0.00 H new ATOM 0 HA LEU A 45 0.531 -0.839 3.065 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.238 0.948 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.937 0.668 2.010 1.00 0.00 H new ATOM 0 HG LEU A 45 1.322 -1.481 0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.929 -0.448 -1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.872 0.627 -0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.620 0.949 -0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.542 -1.955 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.229 -0.554 0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.633 -1.956 1.382 1.00 0.00 H new ATOM 688 N GLU A 46 3.551 -2.134 3.293 1.00 0.00 N ATOM 689 CA GLU A 46 4.270 -3.438 3.224 1.00 0.00 C ATOM 690 C GLU A 46 3.677 -4.419 4.241 1.00 0.00 C ATOM 691 O GLU A 46 4.037 -5.579 4.275 1.00 0.00 O ATOM 692 CB GLU A 46 5.752 -3.219 3.539 1.00 0.00 C ATOM 693 CG GLU A 46 6.412 -2.436 2.403 1.00 0.00 C ATOM 694 CD GLU A 46 7.929 -2.622 2.469 1.00 0.00 C ATOM 695 OE1 GLU A 46 8.418 -2.964 3.533 1.00 0.00 O ATOM 696 OE2 GLU A 46 8.576 -2.418 1.454 1.00 0.00 O ATOM 0 H GLU A 46 4.114 -1.345 3.612 1.00 0.00 H new ATOM 0 HA GLU A 46 4.162 -3.852 2.221 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.857 -2.675 4.477 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.251 -4.179 3.670 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.034 -2.782 1.441 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.161 -1.378 2.482 1.00 0.00 H new ATOM 703 N ASN A 47 2.781 -3.968 5.079 1.00 0.00 N ATOM 704 CA ASN A 47 2.189 -4.888 6.091 1.00 0.00 C ATOM 705 C ASN A 47 0.684 -5.055 5.846 1.00 0.00 C ATOM 706 O ASN A 47 -0.084 -5.242 6.768 1.00 0.00 O ATOM 707 CB ASN A 47 2.420 -4.316 7.491 1.00 0.00 C ATOM 708 CG ASN A 47 3.614 -5.022 8.137 1.00 0.00 C ATOM 709 OD1 ASN A 47 4.696 -5.039 7.585 1.00 0.00 O ATOM 710 ND2 ASN A 47 3.461 -5.615 9.290 1.00 0.00 N ATOM 0 H ASN A 47 2.436 -3.008 5.106 1.00 0.00 H new ATOM 0 HA ASN A 47 2.668 -5.864 6.007 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.606 -3.244 7.432 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.528 -4.452 8.103 1.00 0.00 H new ATOM 0 HD21 ASN A 47 4.250 -6.092 9.727 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.553 -5.601 9.754 1.00 0.00 H new ATOM 717 N TYR A 48 0.256 -5.002 4.612 1.00 0.00 N ATOM 718 CA TYR A 48 -1.200 -5.176 4.322 1.00 0.00 C ATOM 719 C TYR A 48 -1.406 -6.486 3.561 1.00 0.00 C ATOM 720 O TYR A 48 -2.389 -6.669 2.870 1.00 0.00 O ATOM 721 CB TYR A 48 -1.711 -4.012 3.468 1.00 0.00 C ATOM 722 CG TYR A 48 -2.059 -2.836 4.353 1.00 0.00 C ATOM 723 CD1 TYR A 48 -2.705 -3.040 5.581 1.00 0.00 C ATOM 724 CD2 TYR A 48 -1.731 -1.538 3.941 1.00 0.00 C ATOM 725 CE1 TYR A 48 -3.020 -1.945 6.397 1.00 0.00 C ATOM 726 CE2 TYR A 48 -2.047 -0.443 4.756 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.691 -0.646 5.984 1.00 0.00 C ATOM 728 OH TYR A 48 -2.999 0.432 6.790 1.00 0.00 O ATOM 0 H TYR A 48 0.847 -4.847 3.796 1.00 0.00 H new ATOM 0 HA TYR A 48 -1.752 -5.197 5.262 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.951 -3.720 2.744 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.588 -4.324 2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.960 -4.041 5.898 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.234 -1.381 2.995 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.516 -2.102 7.344 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -1.794 0.558 4.438 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.246 1.060 6.799 1.00 0.00 H new ATOM 738 N CYS A 49 -0.484 -7.399 3.681 1.00 0.00 N ATOM 739 CA CYS A 49 -0.617 -8.698 2.968 1.00 0.00 C ATOM 740 C CYS A 49 -1.491 -9.646 3.792 1.00 0.00 C ATOM 741 O CYS A 49 -2.091 -9.256 4.774 1.00 0.00 O ATOM 742 CB CYS A 49 0.770 -9.311 2.788 1.00 0.00 C ATOM 743 SG CYS A 49 0.834 -10.241 1.238 1.00 0.00 S ATOM 0 H CYS A 49 0.360 -7.300 4.245 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.079 -8.538 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.526 -8.526 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.998 -9.969 3.627 1.00 0.00 H new ATOM 748 N ASN A 50 -1.568 -10.888 3.400 1.00 0.00 N ATOM 749 CA ASN A 50 -2.403 -11.860 4.161 1.00 0.00 C ATOM 750 C ASN A 50 -1.908 -11.937 5.606 1.00 0.00 C ATOM 751 O ASN A 50 -0.746 -11.642 5.829 1.00 0.00 O ATOM 752 CB ASN A 50 -2.296 -13.242 3.512 1.00 0.00 C ATOM 753 CG ASN A 50 -0.824 -13.641 3.401 1.00 0.00 C ATOM 754 OD1 ASN A 50 -0.196 -13.975 4.387 1.00 0.00 O ATOM 755 ND2 ASN A 50 -0.243 -13.619 2.234 1.00 0.00 N ATOM 756 OXT ASN A 50 -2.700 -12.290 6.464 1.00 0.00 O ATOM 0 H ASN A 50 -1.089 -11.272 2.586 1.00 0.00 H new ATOM 0 HA ASN A 50 -3.442 -11.532 4.150 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.839 -13.977 4.106 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -2.755 -13.228 2.524 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.739 -13.882 2.148 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.770 -13.339 1.407 1.00 0.00 H new