USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 365 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 Single : A 6 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.081) USER MOD Single : A 8 SER OG : rot 180:sc= -0.157 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot -76:sc= 1.28 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= -0.0453 (180deg=-0.28) USER MOD Single : A 30 THR OG1 : rot 160:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 30:sc= 0.0114 USER MOD Single : A 39 ASN : amide:sc= 1.23 K(o=1.2,f=-0.47) USER MOD Single : A 40 GLN : amide:sc= -1.53! K(o=-1.5!,f=-0.052) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -170:sc= 0 USER MOD Single : A 49 THR OG1 : rot -87:sc= 1.23 USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 53 THR OG1 : rot -12:sc= 1.06 USER MOD Single : A 58 GLN : amide:sc= -0.755 K(o=-0.75,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 5 -8.232 3.705 -1.252 1.00 1.05 N ATOM 2 CA VAL A 5 -7.988 5.148 -1.077 1.00 1.18 C ATOM 3 C VAL A 5 -8.594 5.654 0.236 1.00 1.64 C ATOM 4 O VAL A 5 -7.852 5.975 1.160 1.00 2.42 O ATOM 5 CB VAL A 5 -8.503 5.970 -2.292 1.00 1.97 C ATOM 6 CG1 VAL A 5 -9.943 5.619 -2.646 1.00 2.80 C ATOM 7 CG2 VAL A 5 -8.357 7.465 -2.036 1.00 2.59 C ATOM 0 HA VAL A 5 -6.909 5.293 -1.025 1.00 1.18 H new ATOM 0 HB VAL A 5 -7.884 5.705 -3.149 1.00 1.97 H new ATOM 0 HG11 VAL A 5 -10.264 6.216 -3.500 1.00 2.80 H new ATOM 0 HG12 VAL A 5 -10.008 4.561 -2.898 1.00 2.80 H new ATOM 0 HG13 VAL A 5 -10.589 5.829 -1.794 1.00 2.80 H new ATOM 0 HG21 VAL A 5 -8.724 8.020 -2.900 1.00 2.59 H new ATOM 0 HG22 VAL A 5 -8.936 7.741 -1.155 1.00 2.59 H new ATOM 0 HG23 VAL A 5 -7.307 7.705 -1.870 1.00 2.59 H new ATOM 17 N GLN A 6 -9.927 5.687 0.340 1.00 1.99 N ATOM 18 CA GLN A 6 -10.589 6.217 1.534 1.00 2.85 C ATOM 19 C GLN A 6 -12.103 6.076 1.402 1.00 2.54 C ATOM 20 O GLN A 6 -12.777 5.607 2.318 1.00 3.16 O ATOM 21 CB GLN A 6 -10.207 7.684 1.730 1.00 3.91 C ATOM 22 CG GLN A 6 -10.493 8.237 3.118 1.00 4.91 C ATOM 23 CD GLN A 6 -9.624 7.596 4.184 1.00 6.00 C ATOM 24 OE1 GLN A 6 -8.499 8.038 4.431 1.00 6.69 O ATOM 25 NE2 GLN A 6 -10.150 6.580 4.847 1.00 6.45 N ATOM 0 H GLN A 6 -10.564 5.355 -0.384 1.00 1.99 H new ATOM 0 HA GLN A 6 -10.263 5.648 2.405 1.00 2.85 H new ATOM 0 HB2 GLN A 6 -9.144 7.799 1.520 1.00 3.91 H new ATOM 0 HB3 GLN A 6 -10.744 8.286 0.997 1.00 3.91 H new ATOM 0 HG2 GLN A 6 -10.329 9.315 3.118 1.00 4.91 H new ATOM 0 HG3 GLN A 6 -11.543 8.074 3.362 1.00 4.91 H new ATOM 0 HE21 GLN A 6 -11.084 6.246 4.611 1.00 6.45 H new ATOM 0 HE22 GLN A 6 -9.622 6.131 5.595 1.00 6.45 H new ATOM 34 N LEU A 7 -12.615 6.495 0.246 1.00 1.99 N ATOM 35 CA LEU A 7 -14.023 6.317 -0.121 1.00 1.82 C ATOM 36 C LEU A 7 -14.950 7.199 0.717 1.00 2.14 C ATOM 37 O LEU A 7 -15.151 8.370 0.397 1.00 2.82 O ATOM 38 CB LEU A 7 -14.441 4.844 -0.017 1.00 1.60 C ATOM 39 CG LEU A 7 -13.648 3.879 -0.898 1.00 1.56 C ATOM 40 CD1 LEU A 7 -14.081 2.443 -0.644 1.00 1.63 C ATOM 41 CD2 LEU A 7 -13.815 4.237 -2.366 1.00 2.29 C ATOM 0 H LEU A 7 -12.063 6.971 -0.468 1.00 1.99 H new ATOM 0 HA LEU A 7 -14.121 6.631 -1.160 1.00 1.82 H new ATOM 0 HB2 LEU A 7 -14.342 4.527 1.021 1.00 1.60 H new ATOM 0 HB3 LEU A 7 -15.497 4.763 -0.276 1.00 1.60 H new ATOM 0 HG LEU A 7 -12.592 3.968 -0.641 1.00 1.56 H new ATOM 0 HD11 LEU A 7 -13.505 1.771 -1.281 1.00 1.63 H new ATOM 0 HD12 LEU A 7 -13.907 2.190 0.402 1.00 1.63 H new ATOM 0 HD13 LEU A 7 -15.142 2.337 -0.871 1.00 1.63 H new ATOM 0 HD21 LEU A 7 -13.243 3.539 -2.978 1.00 2.29 H new ATOM 0 HD22 LEU A 7 -14.869 4.178 -2.637 1.00 2.29 H new ATOM 0 HD23 LEU A 7 -13.452 5.251 -2.537 1.00 2.29 H new ATOM 53 N SER A 8 -15.507 6.642 1.787 1.00 2.20 N ATOM 54 CA SER A 8 -16.461 7.368 2.619 1.00 2.72 C ATOM 55 C SER A 8 -16.471 6.817 4.044 1.00 2.76 C ATOM 56 O SER A 8 -15.816 7.365 4.930 1.00 3.10 O ATOM 57 CB SER A 8 -17.866 7.295 2.014 1.00 3.21 C ATOM 58 OG SER A 8 -17.872 7.764 0.673 1.00 3.77 O ATOM 0 H SER A 8 -15.315 5.690 2.099 1.00 2.20 H new ATOM 0 HA SER A 8 -16.150 8.412 2.656 1.00 2.72 H new ATOM 0 HB2 SER A 8 -18.225 6.266 2.044 1.00 3.21 H new ATOM 0 HB3 SER A 8 -18.555 7.890 2.614 1.00 3.21 H new ATOM 0 HG SER A 8 -18.780 7.705 0.310 1.00 3.77 H new ATOM 64 N GLU A 9 -17.204 5.728 4.258 1.00 2.62 N ATOM 65 CA GLU A 9 -17.251 5.085 5.566 1.00 2.82 C ATOM 66 C GLU A 9 -15.897 4.477 5.881 1.00 2.50 C ATOM 67 O GLU A 9 -15.212 4.896 6.810 1.00 2.64 O ATOM 68 CB GLU A 9 -18.332 3.998 5.605 1.00 3.14 C ATOM 69 CG GLU A 9 -19.759 4.523 5.679 1.00 3.67 C ATOM 70 CD GLU A 9 -20.126 5.424 4.520 1.00 4.14 C ATOM 71 OE1 GLU A 9 -20.052 4.962 3.362 1.00 4.59 O ATOM 72 OE2 GLU A 9 -20.503 6.588 4.760 1.00 4.39 O ATOM 0 H GLU A 9 -17.772 5.274 3.543 1.00 2.62 H new ATOM 0 HA GLU A 9 -17.498 5.838 6.314 1.00 2.82 H new ATOM 0 HB2 GLU A 9 -18.234 3.375 4.716 1.00 3.14 H new ATOM 0 HB3 GLU A 9 -18.151 3.355 6.466 1.00 3.14 H new ATOM 0 HG2 GLU A 9 -20.448 3.679 5.707 1.00 3.67 H new ATOM 0 HG3 GLU A 9 -19.889 5.071 6.612 1.00 3.67 H new ATOM 79 N THR A 10 -15.519 3.495 5.088 1.00 2.14 N ATOM 80 CA THR A 10 -14.223 2.863 5.202 1.00 1.81 C ATOM 81 C THR A 10 -13.676 2.556 3.820 1.00 1.38 C ATOM 82 O THR A 10 -14.434 2.214 2.911 1.00 1.31 O ATOM 83 CB THR A 10 -14.306 1.556 6.017 1.00 1.90 C ATOM 84 OG1 THR A 10 -15.539 0.879 5.723 1.00 2.04 O ATOM 85 CG2 THR A 10 -14.214 1.832 7.509 1.00 2.42 C ATOM 0 H THR A 10 -16.104 3.113 4.345 1.00 2.14 H new ATOM 0 HA THR A 10 -13.559 3.553 5.722 1.00 1.81 H new ATOM 0 HB THR A 10 -13.464 0.924 5.735 1.00 1.90 H new ATOM 0 HG1 THR A 10 -15.588 0.048 6.241 1.00 2.04 H new ATOM 0 HG21 THR A 10 -14.275 0.892 8.057 1.00 2.42 H new ATOM 0 HG22 THR A 10 -13.265 2.320 7.731 1.00 2.42 H new ATOM 0 HG23 THR A 10 -15.036 2.482 7.810 1.00 2.42 H new ATOM 93 N PRO A 11 -12.361 2.693 3.634 1.00 1.30 N ATOM 94 CA PRO A 11 -11.716 2.251 2.412 1.00 1.17 C ATOM 95 C PRO A 11 -11.606 0.737 2.428 1.00 0.93 C ATOM 96 O PRO A 11 -10.635 0.195 2.926 1.00 1.52 O ATOM 97 CB PRO A 11 -10.334 2.904 2.475 1.00 1.41 C ATOM 98 CG PRO A 11 -10.070 3.132 3.928 1.00 1.69 C ATOM 99 CD PRO A 11 -11.412 3.269 4.603 1.00 1.58 C ATOM 0 HA PRO A 11 -12.255 2.521 1.504 1.00 1.17 H new ATOM 0 HB2 PRO A 11 -9.574 2.259 2.034 1.00 1.41 H new ATOM 0 HB3 PRO A 11 -10.317 3.842 1.920 1.00 1.41 H new ATOM 0 HG2 PRO A 11 -9.507 2.301 4.353 1.00 1.69 H new ATOM 0 HG3 PRO A 11 -9.471 4.031 4.075 1.00 1.69 H new ATOM 0 HD2 PRO A 11 -11.437 2.734 5.552 1.00 1.58 H new ATOM 0 HD3 PRO A 11 -11.646 4.312 4.818 1.00 1.58 H new ATOM 107 N ALA A 12 -12.623 0.073 1.895 1.00 0.86 N ATOM 108 CA ALA A 12 -12.810 -1.367 2.076 1.00 0.68 C ATOM 109 C ALA A 12 -11.540 -2.182 1.844 1.00 0.67 C ATOM 110 O ALA A 12 -11.332 -3.207 2.494 1.00 1.42 O ATOM 111 CB ALA A 12 -13.923 -1.865 1.165 1.00 0.91 C ATOM 0 H ALA A 12 -13.344 0.514 1.324 1.00 0.86 H new ATOM 0 HA ALA A 12 -13.083 -1.514 3.121 1.00 0.68 H new ATOM 0 HB1 ALA A 12 -14.056 -2.938 1.306 1.00 0.91 H new ATOM 0 HB2 ALA A 12 -14.852 -1.349 1.410 1.00 0.91 H new ATOM 0 HB3 ALA A 12 -13.660 -1.665 0.126 1.00 0.91 H new ATOM 117 N ALA A 13 -10.691 -1.734 0.933 1.00 0.64 N ATOM 118 CA ALA A 13 -9.461 -2.450 0.648 1.00 0.53 C ATOM 119 C ALA A 13 -8.274 -1.900 1.442 1.00 0.47 C ATOM 120 O ALA A 13 -7.354 -2.639 1.786 1.00 0.58 O ATOM 121 CB ALA A 13 -9.176 -2.412 -0.837 1.00 0.59 C ATOM 0 H ALA A 13 -10.830 -0.886 0.384 1.00 0.64 H new ATOM 0 HA ALA A 13 -9.598 -3.485 0.962 1.00 0.53 H new ATOM 0 HB1 ALA A 13 -8.252 -2.951 -1.044 1.00 0.59 H new ATOM 0 HB2 ALA A 13 -9.998 -2.881 -1.377 1.00 0.59 H new ATOM 0 HB3 ALA A 13 -9.072 -1.377 -1.161 1.00 0.59 H new ATOM 127 N CYS A 14 -8.296 -0.607 1.756 1.00 0.43 N ATOM 128 CA CYS A 14 -7.186 0.011 2.477 1.00 0.48 C ATOM 129 C CYS A 14 -7.477 0.090 3.975 1.00 0.53 C ATOM 130 O CYS A 14 -6.667 0.600 4.747 1.00 0.62 O ATOM 131 CB CYS A 14 -6.917 1.416 1.934 1.00 0.59 C ATOM 132 SG CYS A 14 -6.719 1.491 0.124 1.00 1.47 S ATOM 0 H CYS A 14 -9.061 0.027 1.526 1.00 0.43 H new ATOM 0 HA CYS A 14 -6.304 -0.612 2.327 1.00 0.48 H new ATOM 0 HB2 CYS A 14 -7.739 2.070 2.226 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -6.015 1.809 2.404 1.00 0.59 H new ATOM 137 N SER A 15 -8.622 -0.443 4.375 1.00 0.60 N ATOM 138 CA SER A 15 -9.102 -0.335 5.747 1.00 0.70 C ATOM 139 C SER A 15 -8.197 -1.099 6.712 1.00 0.71 C ATOM 140 O SER A 15 -8.220 -0.856 7.917 1.00 0.87 O ATOM 141 CB SER A 15 -10.554 -0.849 5.834 1.00 0.83 C ATOM 142 OG SER A 15 -11.066 -0.751 7.153 1.00 1.36 O ATOM 0 H SER A 15 -9.246 -0.963 3.758 1.00 0.60 H new ATOM 0 HA SER A 15 -9.079 0.715 6.040 1.00 0.70 H new ATOM 0 HB2 SER A 15 -11.185 -0.275 5.155 1.00 0.83 H new ATOM 0 HB3 SER A 15 -10.593 -1.887 5.504 1.00 0.83 H new ATOM 0 HG SER A 15 -11.988 -1.083 7.172 1.00 1.36 H new ATOM 148 N SER A 16 -7.388 -2.005 6.177 1.00 0.67 N ATOM 149 CA SER A 16 -6.499 -2.807 7.001 1.00 0.83 C ATOM 150 C SER A 16 -5.083 -2.223 7.034 1.00 0.76 C ATOM 151 O SER A 16 -4.180 -2.803 7.636 1.00 0.87 O ATOM 152 CB SER A 16 -6.465 -4.238 6.470 1.00 1.00 C ATOM 153 OG SER A 16 -7.780 -4.717 6.250 1.00 1.64 O ATOM 0 H SER A 16 -7.331 -2.201 5.178 1.00 0.67 H new ATOM 0 HA SER A 16 -6.882 -2.802 8.022 1.00 0.83 H new ATOM 0 HB2 SER A 16 -5.898 -4.274 5.540 1.00 1.00 H new ATOM 0 HB3 SER A 16 -5.951 -4.884 7.181 1.00 1.00 H new ATOM 0 HG SER A 16 -7.741 -5.635 5.908 1.00 1.64 H new ATOM 159 N ASN A 17 -4.922 -1.058 6.393 1.00 0.63 N ATOM 160 CA ASN A 17 -3.618 -0.398 6.240 1.00 0.65 C ATOM 161 C ASN A 17 -2.613 -1.307 5.539 1.00 0.59 C ATOM 162 O ASN A 17 -1.722 -1.872 6.170 1.00 0.77 O ATOM 163 CB ASN A 17 -3.052 0.068 7.590 1.00 0.88 C ATOM 164 CG ASN A 17 -3.855 1.199 8.203 1.00 0.99 C ATOM 165 OD1 ASN A 17 -3.659 2.366 7.864 1.00 1.37 O ATOM 166 ND2 ASN A 17 -4.750 0.869 9.125 1.00 1.69 N ATOM 0 H ASN A 17 -5.693 -0.546 5.965 1.00 0.63 H new ATOM 0 HA ASN A 17 -3.784 0.482 5.619 1.00 0.65 H new ATOM 0 HB2 ASN A 17 -3.033 -0.774 8.281 1.00 0.88 H new ATOM 0 HB3 ASN A 17 -2.020 0.393 7.454 1.00 0.88 H new ATOM 0 HD21 ASN A 17 -5.305 1.594 9.580 1.00 1.69 H new ATOM 0 HD22 ASN A 17 -4.883 -0.110 9.379 1.00 1.69 H new ATOM 173 N PRO A 18 -2.740 -1.450 4.212 1.00 0.42 N ATOM 174 CA PRO A 18 -1.881 -2.332 3.422 1.00 0.44 C ATOM 175 C PRO A 18 -0.465 -1.779 3.247 1.00 0.42 C ATOM 176 O PRO A 18 0.483 -2.263 3.862 1.00 0.54 O ATOM 177 CB PRO A 18 -2.597 -2.426 2.065 1.00 0.43 C ATOM 178 CG PRO A 18 -3.919 -1.757 2.256 1.00 0.52 C ATOM 179 CD PRO A 18 -3.727 -0.775 3.371 1.00 0.36 C ATOM 0 HA PRO A 18 -1.745 -3.297 3.910 1.00 0.44 H new ATOM 0 HB2 PRO A 18 -2.019 -1.934 1.283 1.00 0.43 H new ATOM 0 HB3 PRO A 18 -2.725 -3.465 1.761 1.00 0.43 H new ATOM 0 HG2 PRO A 18 -4.237 -1.254 1.343 1.00 0.52 H new ATOM 0 HG3 PRO A 18 -4.692 -2.484 2.505 1.00 0.52 H new ATOM 0 HD2 PRO A 18 -3.363 0.186 3.008 1.00 0.36 H new ATOM 0 HD3 PRO A 18 -4.656 -0.582 3.908 1.00 0.36 H new ATOM 187 N CYS A 19 -0.326 -0.752 2.417 1.00 0.33 N ATOM 188 CA CYS A 19 0.982 -0.194 2.102 1.00 0.35 C ATOM 189 C CYS A 19 1.561 0.559 3.295 1.00 0.41 C ATOM 190 O CYS A 19 2.776 0.650 3.462 1.00 0.55 O ATOM 191 CB CYS A 19 0.856 0.733 0.901 1.00 0.31 C ATOM 192 SG CYS A 19 -0.694 0.504 -0.029 1.00 0.29 S ATOM 0 H CYS A 19 -1.105 -0.289 1.950 1.00 0.33 H new ATOM 0 HA CYS A 19 1.664 -1.010 1.864 1.00 0.35 H new ATOM 0 HB2 CYS A 19 0.918 1.767 1.241 1.00 0.31 H new ATOM 0 HB3 CYS A 19 1.700 0.566 0.232 1.00 0.31 H new ATOM 197 N GLY A 20 0.678 1.086 4.119 1.00 0.52 N ATOM 198 CA GLY A 20 1.092 1.814 5.298 1.00 0.62 C ATOM 199 C GLY A 20 0.912 3.309 5.143 1.00 0.64 C ATOM 200 O GLY A 20 -0.193 3.777 4.864 1.00 0.69 O ATOM 0 H GLY A 20 -0.332 1.023 3.992 1.00 0.52 H new ATOM 0 HA2 GLY A 20 0.516 1.468 6.157 1.00 0.62 H new ATOM 0 HA3 GLY A 20 2.139 1.596 5.508 1.00 0.62 H new ATOM 204 N PRO A 21 1.992 4.081 5.305 1.00 0.67 N ATOM 205 CA PRO A 21 1.953 5.532 5.237 1.00 0.72 C ATOM 206 C PRO A 21 2.097 6.054 3.809 1.00 0.68 C ATOM 207 O PRO A 21 2.661 5.389 2.937 1.00 0.59 O ATOM 208 CB PRO A 21 3.162 5.960 6.083 1.00 0.80 C ATOM 209 CG PRO A 21 3.974 4.724 6.338 1.00 0.83 C ATOM 210 CD PRO A 21 3.347 3.598 5.560 1.00 0.70 C ATOM 0 HA PRO A 21 1.001 5.928 5.591 1.00 0.72 H new ATOM 0 HB2 PRO A 21 3.754 6.710 5.559 1.00 0.80 H new ATOM 0 HB3 PRO A 21 2.837 6.409 7.021 1.00 0.80 H new ATOM 0 HG2 PRO A 21 5.008 4.874 6.028 1.00 0.83 H new ATOM 0 HG3 PRO A 21 3.992 4.490 7.403 1.00 0.83 H new ATOM 0 HD2 PRO A 21 3.885 3.401 4.633 1.00 0.70 H new ATOM 0 HD3 PRO A 21 3.343 2.669 6.130 1.00 0.70 H new ATOM 218 N GLU A 22 1.590 7.266 3.600 1.00 0.81 N ATOM 219 CA GLU A 22 1.644 7.942 2.306 1.00 0.88 C ATOM 220 C GLU A 22 3.094 8.200 1.881 1.00 0.73 C ATOM 221 O GLU A 22 3.388 8.371 0.696 1.00 0.79 O ATOM 222 CB GLU A 22 0.869 9.265 2.396 1.00 1.14 C ATOM 223 CG GLU A 22 0.755 10.026 1.087 1.00 1.99 C ATOM 224 CD GLU A 22 -0.016 9.267 0.029 1.00 2.51 C ATOM 225 OE1 GLU A 22 -1.224 9.026 0.224 1.00 3.42 O ATOM 226 OE2 GLU A 22 0.581 8.918 -1.010 1.00 2.49 O ATOM 0 H GLU A 22 1.127 7.810 4.328 1.00 0.81 H new ATOM 0 HA GLU A 22 1.187 7.301 1.552 1.00 0.88 H new ATOM 0 HB2 GLU A 22 -0.134 9.058 2.768 1.00 1.14 H new ATOM 0 HB3 GLU A 22 1.356 9.906 3.131 1.00 1.14 H new ATOM 0 HG2 GLU A 22 0.265 10.982 1.270 1.00 1.99 H new ATOM 0 HG3 GLU A 22 1.755 10.246 0.713 1.00 1.99 H new ATOM 233 N ALA A 23 3.994 8.245 2.857 1.00 0.65 N ATOM 234 CA ALA A 23 5.418 8.391 2.577 1.00 0.57 C ATOM 235 C ALA A 23 5.966 7.144 1.900 1.00 0.46 C ATOM 236 O ALA A 23 6.842 7.232 1.042 1.00 0.46 O ATOM 237 CB ALA A 23 6.197 8.675 3.852 1.00 0.57 C ATOM 0 H ALA A 23 3.763 8.183 3.849 1.00 0.65 H new ATOM 0 HA ALA A 23 5.538 9.238 1.901 1.00 0.57 H new ATOM 0 HB1 ALA A 23 7.256 8.780 3.616 1.00 0.57 H new ATOM 0 HB2 ALA A 23 5.833 9.598 4.303 1.00 0.57 H new ATOM 0 HB3 ALA A 23 6.061 7.851 4.553 1.00 0.57 H new ATOM 243 N ALA A 24 5.431 5.991 2.282 1.00 0.41 N ATOM 244 CA ALA A 24 5.890 4.718 1.750 1.00 0.34 C ATOM 245 C ALA A 24 5.214 4.419 0.423 1.00 0.29 C ATOM 246 O ALA A 24 5.877 4.250 -0.602 1.00 0.29 O ATOM 247 CB ALA A 24 5.620 3.597 2.745 1.00 0.41 C ATOM 0 H ALA A 24 4.675 5.914 2.962 1.00 0.41 H new ATOM 0 HA ALA A 24 6.965 4.784 1.583 1.00 0.34 H new ATOM 0 HB1 ALA A 24 5.970 2.651 2.331 1.00 0.41 H new ATOM 0 HB2 ALA A 24 6.147 3.802 3.677 1.00 0.41 H new ATOM 0 HB3 ALA A 24 4.550 3.534 2.940 1.00 0.41 H new ATOM 253 N GLY A 25 3.893 4.377 0.440 1.00 0.34 N ATOM 254 CA GLY A 25 3.160 4.054 -0.760 1.00 0.39 C ATOM 255 C GLY A 25 1.680 4.326 -0.623 1.00 0.46 C ATOM 256 O GLY A 25 1.099 4.119 0.442 1.00 0.61 O ATOM 0 H GLY A 25 3.317 4.561 1.262 1.00 0.34 H new ATOM 0 HA2 GLY A 25 3.558 4.635 -1.592 1.00 0.39 H new ATOM 0 HA3 GLY A 25 3.312 3.002 -1.003 1.00 0.39 H new ATOM 260 N THR A 26 1.075 4.784 -1.706 1.00 0.43 N ATOM 261 CA THR A 26 -0.340 5.102 -1.718 1.00 0.52 C ATOM 262 C THR A 26 -1.162 3.840 -1.971 1.00 0.36 C ATOM 263 O THR A 26 -0.737 2.953 -2.720 1.00 0.28 O ATOM 264 CB THR A 26 -0.642 6.140 -2.811 1.00 0.69 C ATOM 265 OG1 THR A 26 0.411 7.116 -2.852 1.00 0.87 O ATOM 266 CG2 THR A 26 -1.971 6.836 -2.563 1.00 0.82 C ATOM 0 H THR A 26 1.548 4.945 -2.595 1.00 0.43 H new ATOM 0 HA THR A 26 -0.610 5.516 -0.747 1.00 0.52 H new ATOM 0 HB THR A 26 -0.705 5.618 -3.766 1.00 0.69 H new ATOM 0 HG1 THR A 26 0.318 7.730 -2.094 1.00 0.87 H new ATOM 0 HG21 THR A 26 -2.154 7.563 -3.354 1.00 0.82 H new ATOM 0 HG22 THR A 26 -2.773 6.098 -2.557 1.00 0.82 H new ATOM 0 HG23 THR A 26 -1.940 7.347 -1.600 1.00 0.82 H new ATOM 274 N CYS A 27 -2.330 3.759 -1.349 1.00 0.39 N ATOM 275 CA CYS A 27 -3.190 2.599 -1.504 1.00 0.33 C ATOM 276 C CYS A 27 -4.303 2.895 -2.505 1.00 0.29 C ATOM 277 O CYS A 27 -5.188 3.720 -2.253 1.00 0.32 O ATOM 278 CB CYS A 27 -3.781 2.203 -0.147 1.00 0.45 C ATOM 279 SG CYS A 27 -4.864 0.738 -0.199 1.00 1.42 S ATOM 0 H CYS A 27 -2.702 4.483 -0.734 1.00 0.39 H new ATOM 0 HA CYS A 27 -2.598 1.767 -1.885 1.00 0.33 H new ATOM 0 HB2 CYS A 27 -2.965 2.012 0.550 1.00 0.45 H new ATOM 0 HB3 CYS A 27 -4.348 3.046 0.249 1.00 0.45 H new ATOM 284 N LYS A 28 -4.258 2.204 -3.633 1.00 0.35 N ATOM 285 CA LYS A 28 -5.210 2.424 -4.709 1.00 0.43 C ATOM 286 C LYS A 28 -6.147 1.230 -4.824 1.00 0.39 C ATOM 287 O LYS A 28 -5.718 0.129 -5.154 1.00 0.39 O ATOM 288 CB LYS A 28 -4.465 2.639 -6.032 1.00 0.58 C ATOM 289 CG LYS A 28 -5.343 3.121 -7.176 1.00 0.83 C ATOM 290 CD LYS A 28 -5.917 4.502 -6.900 1.00 1.17 C ATOM 291 CE LYS A 28 -6.687 5.036 -8.098 1.00 1.52 C ATOM 292 NZ LYS A 28 -5.816 5.226 -9.290 1.00 1.92 N ATOM 0 H LYS A 28 -3.566 1.480 -3.827 1.00 0.35 H new ATOM 0 HA LYS A 28 -5.798 3.315 -4.487 1.00 0.43 H new ATOM 0 HB2 LYS A 28 -3.667 3.364 -5.872 1.00 0.58 H new ATOM 0 HB3 LYS A 28 -3.990 1.702 -6.324 1.00 0.58 H new ATOM 0 HG2 LYS A 28 -4.760 3.146 -8.097 1.00 0.83 H new ATOM 0 HG3 LYS A 28 -6.157 2.413 -7.333 1.00 0.83 H new ATOM 0 HD2 LYS A 28 -6.577 4.456 -6.033 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -5.109 5.190 -6.650 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -7.493 4.346 -8.346 1.00 1.52 H new ATOM 0 HE3 LYS A 28 -7.151 5.986 -7.835 1.00 1.52 H new ATOM 0 HZ1 LYS A 28 -6.309 5.818 -9.989 1.00 1.92 H new ATOM 0 HZ2 LYS A 28 -4.932 5.692 -9.003 1.00 1.92 H new ATOM 0 HZ3 LYS A 28 -5.598 4.301 -9.712 1.00 1.92 H new ATOM 306 N GLU A 29 -7.421 1.447 -4.544 1.00 0.40 N ATOM 307 CA GLU A 29 -8.391 0.366 -4.577 1.00 0.41 C ATOM 308 C GLU A 29 -8.782 0.055 -6.018 1.00 0.42 C ATOM 309 O GLU A 29 -9.278 0.920 -6.745 1.00 0.49 O ATOM 310 CB GLU A 29 -9.605 0.727 -3.717 1.00 0.50 C ATOM 311 CG GLU A 29 -9.249 0.858 -2.242 1.00 0.60 C ATOM 312 CD GLU A 29 -10.381 1.379 -1.377 1.00 0.85 C ATOM 313 OE1 GLU A 29 -10.594 2.607 -1.347 1.00 1.12 O ATOM 314 OE2 GLU A 29 -11.091 0.548 -0.767 1.00 1.66 O ATOM 0 H GLU A 29 -7.806 2.357 -4.292 1.00 0.40 H new ATOM 0 HA GLU A 29 -7.947 -0.537 -4.158 1.00 0.41 H new ATOM 0 HB2 GLU A 29 -10.032 1.666 -4.070 1.00 0.50 H new ATOM 0 HB3 GLU A 29 -10.373 -0.037 -3.837 1.00 0.50 H new ATOM 0 HG2 GLU A 29 -8.938 -0.117 -1.866 1.00 0.60 H new ATOM 0 HG3 GLU A 29 -8.393 1.526 -2.143 1.00 0.60 H new ATOM 321 N THR A 30 -8.521 -1.177 -6.424 1.00 0.39 N ATOM 322 CA THR A 30 -8.710 -1.605 -7.802 1.00 0.45 C ATOM 323 C THR A 30 -9.732 -2.734 -7.887 1.00 0.46 C ATOM 324 O THR A 30 -10.373 -3.072 -6.892 1.00 0.46 O ATOM 325 CB THR A 30 -7.378 -2.083 -8.413 1.00 0.53 C ATOM 326 OG1 THR A 30 -6.859 -3.192 -7.666 1.00 0.52 O ATOM 327 CG2 THR A 30 -6.351 -0.963 -8.424 1.00 0.62 C ATOM 0 H THR A 30 -8.172 -1.910 -5.807 1.00 0.39 H new ATOM 0 HA THR A 30 -9.078 -0.746 -8.364 1.00 0.45 H new ATOM 0 HB THR A 30 -7.574 -2.392 -9.440 1.00 0.53 H new ATOM 0 HG1 THR A 30 -6.216 -3.685 -8.217 1.00 0.52 H new ATOM 0 HG21 THR A 30 -5.421 -1.327 -8.860 1.00 0.62 H new ATOM 0 HG22 THR A 30 -6.728 -0.129 -9.017 1.00 0.62 H new ATOM 0 HG23 THR A 30 -6.167 -0.628 -7.403 1.00 0.62 H new ATOM 335 N ASN A 31 -9.894 -3.307 -9.073 1.00 0.54 N ATOM 336 CA ASN A 31 -10.770 -4.464 -9.251 1.00 0.64 C ATOM 337 C ASN A 31 -10.230 -5.659 -8.468 1.00 0.60 C ATOM 338 O ASN A 31 -10.993 -6.463 -7.931 1.00 0.89 O ATOM 339 CB ASN A 31 -10.913 -4.809 -10.740 1.00 0.86 C ATOM 340 CG ASN A 31 -11.560 -6.164 -10.978 1.00 1.71 C ATOM 341 OD1 ASN A 31 -10.873 -7.160 -11.202 1.00 2.43 O ATOM 342 ND2 ASN A 31 -12.882 -6.214 -10.919 1.00 2.38 N ATOM 0 H ASN A 31 -9.432 -2.992 -9.926 1.00 0.54 H new ATOM 0 HA ASN A 31 -11.759 -4.216 -8.865 1.00 0.64 H new ATOM 0 HB2 ASN A 31 -11.507 -4.038 -11.230 1.00 0.86 H new ATOM 0 HB3 ASN A 31 -9.928 -4.796 -11.206 1.00 0.86 H new ATOM 0 HD21 ASN A 31 -13.366 -7.101 -11.062 1.00 2.38 H new ATOM 0 HD22 ASN A 31 -13.417 -5.366 -10.731 1.00 2.38 H new ATOM 349 N SER A 32 -8.907 -5.737 -8.365 1.00 0.60 N ATOM 350 CA SER A 32 -8.255 -6.795 -7.606 1.00 0.65 C ATOM 351 C SER A 32 -8.412 -6.550 -6.106 1.00 0.53 C ATOM 352 O SER A 32 -7.969 -7.348 -5.281 1.00 0.79 O ATOM 353 CB SER A 32 -6.772 -6.841 -7.964 1.00 0.82 C ATOM 354 OG SER A 32 -6.585 -6.758 -9.367 1.00 1.44 O ATOM 0 H SER A 32 -8.264 -5.076 -8.801 1.00 0.60 H new ATOM 0 HA SER A 32 -8.723 -7.747 -7.857 1.00 0.65 H new ATOM 0 HB2 SER A 32 -6.250 -6.018 -7.475 1.00 0.82 H new ATOM 0 HB3 SER A 32 -6.332 -7.765 -7.589 1.00 0.82 H new ATOM 0 HG SER A 32 -5.627 -6.788 -9.572 1.00 1.44 H new ATOM 360 N GLY A 33 -9.038 -5.435 -5.769 1.00 0.36 N ATOM 361 CA GLY A 33 -9.199 -5.056 -4.389 1.00 0.37 C ATOM 362 C GLY A 33 -8.422 -3.803 -4.093 1.00 0.31 C ATOM 363 O GLY A 33 -8.989 -2.718 -3.994 1.00 0.35 O ATOM 0 H GLY A 33 -9.441 -4.780 -6.439 1.00 0.36 H new ATOM 0 HA2 GLY A 33 -10.255 -4.896 -4.170 1.00 0.37 H new ATOM 0 HA3 GLY A 33 -8.858 -5.864 -3.742 1.00 0.37 H new ATOM 367 N TYR A 34 -7.115 -3.946 -3.992 1.00 0.28 N ATOM 368 CA TYR A 34 -6.239 -2.812 -3.788 1.00 0.25 C ATOM 369 C TYR A 34 -4.860 -3.111 -4.340 1.00 0.30 C ATOM 370 O TYR A 34 -4.444 -4.270 -4.421 1.00 0.38 O ATOM 371 CB TYR A 34 -6.130 -2.458 -2.298 1.00 0.24 C ATOM 372 CG TYR A 34 -5.544 -3.566 -1.447 1.00 0.27 C ATOM 373 CD1 TYR A 34 -6.351 -4.570 -0.930 1.00 0.40 C ATOM 374 CD2 TYR A 34 -4.189 -3.598 -1.154 1.00 0.34 C ATOM 375 CE1 TYR A 34 -5.823 -5.578 -0.150 1.00 0.48 C ATOM 376 CE2 TYR A 34 -3.652 -4.601 -0.373 1.00 0.43 C ATOM 377 CZ TYR A 34 -4.468 -5.609 0.101 1.00 0.48 C ATOM 378 OH TYR A 34 -3.938 -6.587 0.917 1.00 0.57 O ATOM 0 H TYR A 34 -6.635 -4.844 -4.049 1.00 0.28 H new ATOM 0 HA TYR A 34 -6.666 -1.960 -4.316 1.00 0.25 H new ATOM 0 HB2 TYR A 34 -5.514 -1.565 -2.190 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -7.121 -2.208 -1.920 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -7.410 -4.562 -1.142 1.00 0.40 H new ATOM 0 HD2 TYR A 34 -3.543 -2.825 -1.544 1.00 0.34 H new ATOM 0 HE1 TYR A 34 -6.468 -6.339 0.262 1.00 0.48 H new ATOM 0 HE2 TYR A 34 -2.599 -4.598 -0.134 1.00 0.43 H new ATOM 0 HH TYR A 34 -4.482 -7.399 0.850 1.00 0.57 H new ATOM 388 N ILE A 35 -4.183 -2.063 -4.751 1.00 0.32 N ATOM 389 CA ILE A 35 -2.783 -2.136 -5.099 1.00 0.36 C ATOM 390 C ILE A 35 -2.045 -1.047 -4.344 1.00 0.29 C ATOM 391 O ILE A 35 -2.659 -0.091 -3.860 1.00 0.29 O ATOM 392 CB ILE A 35 -2.537 -1.970 -6.617 1.00 0.48 C ATOM 393 CG1 ILE A 35 -3.026 -0.600 -7.104 1.00 0.50 C ATOM 394 CG2 ILE A 35 -3.212 -3.090 -7.395 1.00 0.59 C ATOM 395 CD1 ILE A 35 -2.678 -0.306 -8.548 1.00 0.64 C ATOM 0 H ILE A 35 -4.590 -1.133 -4.854 1.00 0.32 H new ATOM 0 HA ILE A 35 -2.417 -3.126 -4.825 1.00 0.36 H new ATOM 0 HB ILE A 35 -1.463 -2.028 -6.795 1.00 0.48 H new ATOM 0 HG12 ILE A 35 -4.108 -0.546 -6.982 1.00 0.50 H new ATOM 0 HG13 ILE A 35 -2.595 0.176 -6.471 1.00 0.50 H new ATOM 0 HG21 ILE A 35 -3.027 -2.955 -8.461 1.00 0.59 H new ATOM 0 HG22 ILE A 35 -2.808 -4.050 -7.075 1.00 0.59 H new ATOM 0 HG23 ILE A 35 -4.285 -3.068 -7.207 1.00 0.59 H new ATOM 0 HD11 ILE A 35 -3.056 0.679 -8.820 1.00 0.64 H new ATOM 0 HD12 ILE A 35 -1.595 -0.326 -8.673 1.00 0.64 H new ATOM 0 HD13 ILE A 35 -3.132 -1.059 -9.192 1.00 0.64 H new ATOM 407 N CYS A 36 -0.742 -1.179 -4.245 1.00 0.26 N ATOM 408 CA CYS A 36 0.048 -0.214 -3.515 1.00 0.23 C ATOM 409 C CYS A 36 1.082 0.414 -4.424 1.00 0.25 C ATOM 410 O CYS A 36 1.795 -0.279 -5.154 1.00 0.29 O ATOM 411 CB CYS A 36 0.715 -0.873 -2.305 1.00 0.26 C ATOM 412 SG CYS A 36 -0.441 -1.279 -0.963 1.00 0.26 S ATOM 0 H CYS A 36 -0.208 -1.943 -4.659 1.00 0.26 H new ATOM 0 HA CYS A 36 -0.612 0.574 -3.151 1.00 0.23 H new ATOM 0 HB2 CYS A 36 1.216 -1.785 -2.630 1.00 0.26 H new ATOM 0 HB3 CYS A 36 1.486 -0.206 -1.919 1.00 0.26 H new ATOM 417 N ARG A 37 1.133 1.731 -4.414 1.00 0.26 N ATOM 418 CA ARG A 37 2.102 2.437 -5.222 1.00 0.30 C ATOM 419 C ARG A 37 3.201 2.984 -4.336 1.00 0.25 C ATOM 420 O ARG A 37 3.039 4.022 -3.700 1.00 0.28 O ATOM 421 CB ARG A 37 1.439 3.570 -6.008 1.00 0.38 C ATOM 422 CG ARG A 37 2.138 3.874 -7.326 1.00 0.83 C ATOM 423 CD ARG A 37 1.748 2.877 -8.414 1.00 1.27 C ATOM 424 NE ARG A 37 1.824 1.484 -7.960 1.00 2.34 N ATOM 425 CZ ARG A 37 1.965 0.431 -8.766 1.00 3.30 C ATOM 426 NH1 ARG A 37 2.148 0.598 -10.070 1.00 3.45 N ATOM 427 NH2 ARG A 37 1.946 -0.795 -8.257 1.00 4.43 N ATOM 0 H ARG A 37 0.520 2.328 -3.860 1.00 0.26 H new ATOM 0 HA ARG A 37 2.532 1.738 -5.940 1.00 0.30 H new ATOM 0 HB2 ARG A 37 0.400 3.306 -6.207 1.00 0.38 H new ATOM 0 HB3 ARG A 37 1.427 4.471 -5.394 1.00 0.38 H new ATOM 0 HG2 ARG A 37 1.883 4.883 -7.649 1.00 0.83 H new ATOM 0 HG3 ARG A 37 3.218 3.849 -7.180 1.00 0.83 H new ATOM 0 HD2 ARG A 37 0.733 3.090 -8.750 1.00 1.27 H new ATOM 0 HD3 ARG A 37 2.403 3.010 -9.275 1.00 1.27 H new ATOM 0 HE ARG A 37 1.765 1.309 -6.957 1.00 2.34 H new ATOM 0 HH11 ARG A 37 2.182 1.538 -10.464 1.00 3.45 H new ATOM 0 HH12 ARG A 37 2.255 -0.214 -10.678 1.00 3.45 H new ATOM 0 HH21 ARG A 37 1.824 -0.929 -7.253 1.00 4.43 H new ATOM 0 HH22 ARG A 37 2.053 -1.603 -8.870 1.00 4.43 H new ATOM 441 N CYS A 38 4.314 2.280 -4.306 1.00 0.23 N ATOM 442 CA CYS A 38 5.418 2.640 -3.438 1.00 0.20 C ATOM 443 C CYS A 38 6.290 3.701 -4.082 1.00 0.22 C ATOM 444 O CYS A 38 6.634 3.616 -5.262 1.00 0.27 O ATOM 445 CB CYS A 38 6.253 1.406 -3.097 1.00 0.22 C ATOM 446 SG CYS A 38 5.352 0.152 -2.130 1.00 0.24 S ATOM 0 H CYS A 38 4.479 1.450 -4.876 1.00 0.23 H new ATOM 0 HA CYS A 38 5.004 3.050 -2.517 1.00 0.20 H new ATOM 0 HB2 CYS A 38 6.608 0.952 -4.022 1.00 0.22 H new ATOM 0 HB3 CYS A 38 7.134 1.719 -2.537 1.00 0.22 H new ATOM 451 N ASN A 39 6.619 4.707 -3.293 1.00 0.24 N ATOM 452 CA ASN A 39 7.526 5.761 -3.714 1.00 0.28 C ATOM 453 C ASN A 39 8.926 5.185 -3.851 1.00 0.28 C ATOM 454 O ASN A 39 9.263 4.213 -3.177 1.00 0.34 O ATOM 455 CB ASN A 39 7.513 6.895 -2.686 1.00 0.33 C ATOM 456 CG ASN A 39 6.164 7.593 -2.598 1.00 0.42 C ATOM 457 OD1 ASN A 39 5.480 7.789 -3.604 1.00 0.63 O ATOM 458 ND2 ASN A 39 5.762 7.960 -1.391 1.00 0.71 N ATOM 0 H ASN A 39 6.266 4.817 -2.343 1.00 0.24 H new ATOM 0 HA ASN A 39 7.208 6.162 -4.676 1.00 0.28 H new ATOM 0 HB2 ASN A 39 7.775 6.495 -1.707 1.00 0.33 H new ATOM 0 HB3 ASN A 39 8.279 7.625 -2.947 1.00 0.33 H new ATOM 0 HD21 ASN A 39 4.860 8.421 -1.272 1.00 0.71 H new ATOM 0 HD22 ASN A 39 6.354 7.782 -0.580 1.00 0.71 H new ATOM 465 N GLN A 40 9.736 5.766 -4.729 1.00 0.41 N ATOM 466 CA GLN A 40 11.071 5.236 -4.975 1.00 0.50 C ATOM 467 C GLN A 40 11.895 5.233 -3.690 1.00 0.52 C ATOM 468 O GLN A 40 12.111 6.273 -3.060 1.00 1.12 O ATOM 469 CB GLN A 40 11.778 6.005 -6.093 1.00 0.72 C ATOM 470 CG GLN A 40 11.971 7.487 -5.822 1.00 1.36 C ATOM 471 CD GLN A 40 12.765 8.168 -6.917 1.00 2.23 C ATOM 472 OE1 GLN A 40 12.581 9.355 -7.190 1.00 2.90 O ATOM 473 NE2 GLN A 40 13.654 7.420 -7.555 1.00 2.87 N ATOM 0 H GLN A 40 9.496 6.593 -5.276 1.00 0.41 H new ATOM 0 HA GLN A 40 10.969 4.204 -5.309 1.00 0.50 H new ATOM 0 HB2 GLN A 40 12.754 5.551 -6.266 1.00 0.72 H new ATOM 0 HB3 GLN A 40 11.205 5.890 -7.013 1.00 0.72 H new ATOM 0 HG2 GLN A 40 10.997 7.968 -5.728 1.00 1.36 H new ATOM 0 HG3 GLN A 40 12.484 7.617 -4.869 1.00 1.36 H new ATOM 0 HE21 GLN A 40 13.775 6.441 -7.297 1.00 2.87 H new ATOM 0 HE22 GLN A 40 14.217 7.824 -8.303 1.00 2.87 H new ATOM 482 N GLY A 41 12.332 4.044 -3.306 1.00 0.48 N ATOM 483 CA GLY A 41 12.961 3.850 -2.015 1.00 0.42 C ATOM 484 C GLY A 41 12.158 2.881 -1.174 1.00 0.33 C ATOM 485 O GLY A 41 12.575 2.473 -0.093 1.00 0.38 O ATOM 0 H GLY A 41 12.261 3.199 -3.873 1.00 0.48 H new ATOM 0 HA2 GLY A 41 13.974 3.470 -2.151 1.00 0.42 H new ATOM 0 HA3 GLY A 41 13.046 4.806 -1.498 1.00 0.42 H new ATOM 489 N TYR A 42 10.985 2.537 -1.682 1.00 0.25 N ATOM 490 CA TYR A 42 10.112 1.556 -1.059 1.00 0.21 C ATOM 491 C TYR A 42 9.725 0.512 -2.095 1.00 0.22 C ATOM 492 O TYR A 42 9.896 0.743 -3.293 1.00 0.26 O ATOM 493 CB TYR A 42 8.846 2.226 -0.523 1.00 0.19 C ATOM 494 CG TYR A 42 9.096 3.352 0.457 1.00 0.24 C ATOM 495 CD1 TYR A 42 9.294 4.653 0.012 1.00 0.34 C ATOM 496 CD2 TYR A 42 9.130 3.116 1.824 1.00 0.30 C ATOM 497 CE1 TYR A 42 9.506 5.684 0.900 1.00 0.42 C ATOM 498 CE2 TYR A 42 9.345 4.146 2.720 1.00 0.39 C ATOM 499 CZ TYR A 42 9.538 5.427 2.251 1.00 0.43 C ATOM 500 OH TYR A 42 9.741 6.462 3.135 1.00 0.54 O ATOM 0 H TYR A 42 10.610 2.933 -2.544 1.00 0.25 H new ATOM 0 HA TYR A 42 10.639 1.089 -0.227 1.00 0.21 H new ATOM 0 HB2 TYR A 42 8.272 2.615 -1.364 1.00 0.19 H new ATOM 0 HB3 TYR A 42 8.228 1.470 -0.038 1.00 0.19 H new ATOM 0 HD1 TYR A 42 9.281 4.859 -1.048 1.00 0.34 H new ATOM 0 HD2 TYR A 42 8.986 2.111 2.194 1.00 0.30 H new ATOM 0 HE1 TYR A 42 9.647 6.691 0.537 1.00 0.42 H new ATOM 0 HE2 TYR A 42 9.362 3.948 3.782 1.00 0.39 H new ATOM 0 HH TYR A 42 9.735 6.115 4.052 1.00 0.54 H new ATOM 510 N ARG A 43 9.231 -0.636 -1.653 1.00 0.24 N ATOM 511 CA ARG A 43 8.735 -1.642 -2.582 1.00 0.31 C ATOM 512 C ARG A 43 7.655 -2.510 -1.945 1.00 0.24 C ATOM 513 O ARG A 43 7.479 -2.514 -0.722 1.00 0.21 O ATOM 514 CB ARG A 43 9.871 -2.522 -3.100 1.00 0.49 C ATOM 515 CG ARG A 43 10.604 -3.312 -2.029 1.00 0.57 C ATOM 516 CD ARG A 43 11.515 -4.346 -2.669 1.00 0.83 C ATOM 517 NE ARG A 43 12.430 -3.734 -3.638 1.00 1.68 N ATOM 518 CZ ARG A 43 12.576 -4.149 -4.895 1.00 2.22 C ATOM 519 NH1 ARG A 43 11.884 -5.189 -5.343 1.00 2.20 N ATOM 520 NH2 ARG A 43 13.424 -3.524 -5.702 1.00 3.05 N ATOM 0 H ARG A 43 9.163 -0.893 -0.668 1.00 0.24 H new ATOM 0 HA ARG A 43 8.293 -1.108 -3.423 1.00 0.31 H new ATOM 0 HB2 ARG A 43 9.466 -3.220 -3.833 1.00 0.49 H new ATOM 0 HB3 ARG A 43 10.590 -1.892 -3.623 1.00 0.49 H new ATOM 0 HG2 ARG A 43 11.190 -2.636 -1.406 1.00 0.57 H new ATOM 0 HG3 ARG A 43 9.885 -3.805 -1.375 1.00 0.57 H new ATOM 0 HD2 ARG A 43 12.090 -4.854 -1.895 1.00 0.83 H new ATOM 0 HD3 ARG A 43 10.911 -5.105 -3.167 1.00 0.83 H new ATOM 0 HE ARG A 43 12.990 -2.940 -3.329 1.00 1.68 H new ATOM 0 HH11 ARG A 43 11.236 -5.675 -4.724 1.00 2.20 H new ATOM 0 HH12 ARG A 43 12.000 -5.502 -6.307 1.00 2.20 H new ATOM 0 HH21 ARG A 43 13.962 -2.728 -5.359 1.00 3.05 H new ATOM 0 HH22 ARG A 43 13.538 -3.840 -6.665 1.00 3.05 H new ATOM 534 N ILE A 44 6.938 -3.237 -2.796 1.00 0.29 N ATOM 535 CA ILE A 44 5.858 -4.113 -2.361 1.00 0.27 C ATOM 536 C ILE A 44 6.406 -5.321 -1.615 1.00 0.28 C ATOM 537 O ILE A 44 7.406 -5.918 -2.017 1.00 0.33 O ATOM 538 CB ILE A 44 5.006 -4.596 -3.562 1.00 0.32 C ATOM 539 CG1 ILE A 44 4.302 -3.414 -4.227 1.00 0.33 C ATOM 540 CG2 ILE A 44 3.986 -5.645 -3.131 1.00 0.34 C ATOM 541 CD1 ILE A 44 3.425 -2.622 -3.279 1.00 0.28 C ATOM 0 H ILE A 44 7.090 -3.235 -3.805 1.00 0.29 H new ATOM 0 HA ILE A 44 5.224 -3.533 -1.690 1.00 0.27 H new ATOM 0 HB ILE A 44 5.679 -5.057 -4.285 1.00 0.32 H new ATOM 0 HG12 ILE A 44 5.052 -2.750 -4.657 1.00 0.33 H new ATOM 0 HG13 ILE A 44 3.692 -3.782 -5.052 1.00 0.33 H new ATOM 0 HG21 ILE A 44 3.404 -5.964 -3.996 1.00 0.34 H new ATOM 0 HG22 ILE A 44 4.505 -6.504 -2.706 1.00 0.34 H new ATOM 0 HG23 ILE A 44 3.319 -5.218 -2.382 1.00 0.34 H new ATOM 0 HD11 ILE A 44 2.957 -1.799 -3.818 1.00 0.28 H new ATOM 0 HD12 ILE A 44 2.653 -3.273 -2.868 1.00 0.28 H new ATOM 0 HD13 ILE A 44 4.034 -2.224 -2.467 1.00 0.28 H new ATOM 553 N SER A 45 5.747 -5.671 -0.530 1.00 0.28 N ATOM 554 CA SER A 45 6.135 -6.811 0.269 1.00 0.33 C ATOM 555 C SER A 45 4.885 -7.463 0.841 1.00 0.32 C ATOM 556 O SER A 45 3.800 -6.877 0.795 1.00 0.31 O ATOM 557 CB SER A 45 7.080 -6.362 1.388 1.00 0.39 C ATOM 558 OG SER A 45 7.611 -7.469 2.096 1.00 0.49 O ATOM 0 H SER A 45 4.929 -5.173 -0.179 1.00 0.28 H new ATOM 0 HA SER A 45 6.662 -7.539 -0.348 1.00 0.33 H new ATOM 0 HB2 SER A 45 7.895 -5.776 0.964 1.00 0.39 H new ATOM 0 HB3 SER A 45 6.544 -5.711 2.078 1.00 0.39 H new ATOM 0 HG SER A 45 8.080 -7.151 2.896 1.00 0.49 H new ATOM 564 N LEU A 46 5.022 -8.672 1.351 1.00 0.45 N ATOM 565 CA LEU A 46 3.899 -9.362 1.959 1.00 0.48 C ATOM 566 C LEU A 46 4.041 -9.336 3.473 1.00 0.62 C ATOM 567 O LEU A 46 5.134 -9.519 4.013 1.00 0.88 O ATOM 568 CB LEU A 46 3.805 -10.803 1.447 1.00 0.66 C ATOM 569 CG LEU A 46 3.638 -10.941 -0.069 1.00 0.71 C ATOM 570 CD1 LEU A 46 3.595 -12.408 -0.471 1.00 0.95 C ATOM 571 CD2 LEU A 46 2.380 -10.225 -0.542 1.00 0.66 C ATOM 0 H LEU A 46 5.897 -9.196 1.357 1.00 0.45 H new ATOM 0 HA LEU A 46 2.978 -8.850 1.682 1.00 0.48 H new ATOM 0 HB2 LEU A 46 4.705 -11.339 1.749 1.00 0.66 H new ATOM 0 HB3 LEU A 46 2.963 -11.292 1.936 1.00 0.66 H new ATOM 0 HG LEU A 46 4.499 -10.475 -0.548 1.00 0.71 H new ATOM 0 HD11 LEU A 46 3.476 -12.486 -1.552 1.00 0.95 H new ATOM 0 HD12 LEU A 46 4.524 -12.894 -0.172 1.00 0.95 H new ATOM 0 HD13 LEU A 46 2.755 -12.896 0.023 1.00 0.95 H new ATOM 0 HD21 LEU A 46 2.282 -10.337 -1.622 1.00 0.66 H new ATOM 0 HD22 LEU A 46 1.508 -10.659 -0.052 1.00 0.66 H new ATOM 0 HD23 LEU A 46 2.448 -9.166 -0.291 1.00 0.66 H new ATOM 583 N ASP A 47 2.919 -9.092 4.139 1.00 0.57 N ATOM 584 CA ASP A 47 2.871 -8.921 5.592 1.00 0.81 C ATOM 585 C ASP A 47 3.356 -10.164 6.327 1.00 0.98 C ATOM 586 O ASP A 47 3.791 -10.084 7.474 1.00 1.62 O ATOM 587 CB ASP A 47 1.440 -8.623 6.037 1.00 0.94 C ATOM 588 CG ASP A 47 0.559 -9.856 5.967 1.00 1.86 C ATOM 589 OD1 ASP A 47 0.503 -10.491 4.892 1.00 2.52 O ATOM 590 OD2 ASP A 47 -0.051 -10.222 6.990 1.00 2.20 O ATOM 0 H ASP A 47 2.009 -9.006 3.686 1.00 0.57 H new ATOM 0 HA ASP A 47 3.531 -8.089 5.839 1.00 0.81 H new ATOM 0 HB2 ASP A 47 1.449 -8.240 7.058 1.00 0.94 H new ATOM 0 HB3 ASP A 47 1.019 -7.840 5.407 1.00 0.94 H new ATOM 595 N GLY A 48 3.266 -11.305 5.669 1.00 1.00 N ATOM 596 CA GLY A 48 3.597 -12.558 6.308 1.00 1.17 C ATOM 597 C GLY A 48 2.521 -13.588 6.069 1.00 1.17 C ATOM 598 O GLY A 48 2.782 -14.791 6.082 1.00 1.42 O ATOM 0 H GLY A 48 2.968 -11.387 4.697 1.00 1.00 H new ATOM 0 HA2 GLY A 48 4.549 -12.926 5.924 1.00 1.17 H new ATOM 0 HA3 GLY A 48 3.724 -12.402 7.379 1.00 1.17 H new ATOM 602 N THR A 49 1.301 -13.115 5.848 1.00 0.98 N ATOM 603 CA THR A 49 0.204 -14.000 5.501 1.00 1.04 C ATOM 604 C THR A 49 -0.039 -13.952 3.998 1.00 0.95 C ATOM 605 O THR A 49 -0.451 -14.940 3.388 1.00 1.19 O ATOM 606 CB THR A 49 -1.091 -13.644 6.265 1.00 1.07 C ATOM 607 OG1 THR A 49 -1.464 -12.280 6.023 1.00 0.94 O ATOM 608 CG2 THR A 49 -0.917 -13.870 7.760 1.00 1.27 C ATOM 0 H THR A 49 1.050 -12.128 5.903 1.00 0.98 H new ATOM 0 HA THR A 49 0.485 -15.011 5.795 1.00 1.04 H new ATOM 0 HB THR A 49 -1.883 -14.298 5.900 1.00 1.07 H new ATOM 0 HG1 THR A 49 -1.005 -11.697 6.663 1.00 0.94 H new ATOM 0 HG21 THR A 49 -1.841 -13.613 8.277 1.00 1.27 H new ATOM 0 HG22 THR A 49 -0.678 -14.917 7.944 1.00 1.27 H new ATOM 0 HG23 THR A 49 -0.107 -13.242 8.131 1.00 1.27 H new ATOM 616 N GLY A 50 0.248 -12.798 3.407 1.00 0.79 N ATOM 617 CA GLY A 50 0.127 -12.639 1.970 1.00 0.74 C ATOM 618 C GLY A 50 -0.631 -11.381 1.588 1.00 0.63 C ATOM 619 O GLY A 50 -1.189 -11.289 0.495 1.00 0.70 O ATOM 0 H GLY A 50 0.565 -11.964 3.902 1.00 0.79 H new ATOM 0 HA2 GLY A 50 1.122 -12.609 1.526 1.00 0.74 H new ATOM 0 HA3 GLY A 50 -0.383 -13.508 1.553 1.00 0.74 H new ATOM 623 N ASN A 51 -0.662 -10.416 2.491 1.00 0.55 N ATOM 624 CA ASN A 51 -1.297 -9.137 2.225 1.00 0.50 C ATOM 625 C ASN A 51 -0.314 -8.214 1.525 1.00 0.39 C ATOM 626 O ASN A 51 0.881 -8.230 1.828 1.00 0.34 O ATOM 627 CB ASN A 51 -1.774 -8.506 3.534 1.00 0.59 C ATOM 628 CG ASN A 51 -2.868 -9.315 4.199 1.00 0.89 C ATOM 629 OD1 ASN A 51 -3.689 -9.945 3.530 1.00 1.50 O ATOM 630 ND2 ASN A 51 -2.879 -9.322 5.520 1.00 1.34 N ATOM 0 H ASN A 51 -0.252 -10.495 3.421 1.00 0.55 H new ATOM 0 HA ASN A 51 -2.161 -9.293 1.578 1.00 0.50 H new ATOM 0 HB2 ASN A 51 -0.930 -8.411 4.217 1.00 0.59 H new ATOM 0 HB3 ASN A 51 -2.140 -7.498 3.337 1.00 0.59 H new ATOM 0 HD21 ASN A 51 -3.584 -9.862 6.021 1.00 1.34 H new ATOM 0 HD22 ASN A 51 -2.182 -8.787 6.039 1.00 1.34 H new ATOM 637 N VAL A 52 -0.813 -7.420 0.589 1.00 0.39 N ATOM 638 CA VAL A 52 0.043 -6.544 -0.194 1.00 0.34 C ATOM 639 C VAL A 52 0.386 -5.296 0.605 1.00 0.30 C ATOM 640 O VAL A 52 -0.469 -4.455 0.869 1.00 0.33 O ATOM 641 CB VAL A 52 -0.626 -6.138 -1.525 1.00 0.41 C ATOM 642 CG1 VAL A 52 0.315 -5.287 -2.370 1.00 0.39 C ATOM 643 CG2 VAL A 52 -1.075 -7.371 -2.294 1.00 0.50 C ATOM 0 H VAL A 52 -1.804 -7.365 0.354 1.00 0.39 H new ATOM 0 HA VAL A 52 0.955 -7.094 -0.425 1.00 0.34 H new ATOM 0 HB VAL A 52 -1.506 -5.538 -1.294 1.00 0.41 H new ATOM 0 HG11 VAL A 52 -0.180 -5.014 -3.302 1.00 0.39 H new ATOM 0 HG12 VAL A 52 0.580 -4.383 -1.821 1.00 0.39 H new ATOM 0 HG13 VAL A 52 1.219 -5.855 -2.592 1.00 0.39 H new ATOM 0 HG21 VAL A 52 -1.544 -7.066 -3.229 1.00 0.50 H new ATOM 0 HG22 VAL A 52 -0.211 -8.000 -2.510 1.00 0.50 H new ATOM 0 HG23 VAL A 52 -1.792 -7.932 -1.695 1.00 0.50 H new ATOM 653 N THR A 53 1.641 -5.188 0.995 1.00 0.25 N ATOM 654 CA THR A 53 2.087 -4.089 1.826 1.00 0.23 C ATOM 655 C THR A 53 3.259 -3.381 1.173 1.00 0.21 C ATOM 656 O THR A 53 3.795 -3.848 0.167 1.00 0.23 O ATOM 657 CB THR A 53 2.502 -4.591 3.230 1.00 0.23 C ATOM 658 OG1 THR A 53 3.580 -5.530 3.119 1.00 1.05 O ATOM 659 CG2 THR A 53 1.331 -5.256 3.940 1.00 1.02 C ATOM 0 H THR A 53 2.374 -5.853 0.747 1.00 0.25 H new ATOM 0 HA THR A 53 1.257 -3.391 1.936 1.00 0.23 H new ATOM 0 HB THR A 53 2.823 -3.728 3.813 1.00 0.23 H new ATOM 0 HG1 THR A 53 3.684 -5.799 2.182 1.00 1.05 H new ATOM 0 HG21 THR A 53 1.650 -5.600 4.924 1.00 1.02 H new ATOM 0 HG22 THR A 53 0.518 -4.538 4.052 1.00 1.02 H new ATOM 0 HG23 THR A 53 0.985 -6.107 3.353 1.00 1.02 H new ATOM 667 N CYS A 54 3.652 -2.260 1.741 1.00 0.24 N ATOM 668 CA CYS A 54 4.753 -1.492 1.204 1.00 0.21 C ATOM 669 C CYS A 54 5.799 -1.280 2.286 1.00 0.24 C ATOM 670 O CYS A 54 5.475 -0.865 3.401 1.00 0.29 O ATOM 671 CB CYS A 54 4.241 -0.154 0.668 1.00 0.22 C ATOM 672 SG CYS A 54 5.494 0.825 -0.218 1.00 0.19 S ATOM 0 H CYS A 54 3.224 -1.861 2.576 1.00 0.24 H new ATOM 0 HA CYS A 54 5.212 -2.036 0.379 1.00 0.21 H new ATOM 0 HB2 CYS A 54 3.402 -0.341 -0.002 1.00 0.22 H new ATOM 0 HB3 CYS A 54 3.858 0.436 1.501 1.00 0.22 H new ATOM 677 N ILE A 55 7.048 -1.576 1.963 1.00 0.24 N ATOM 678 CA ILE A 55 8.127 -1.477 2.933 1.00 0.30 C ATOM 679 C ILE A 55 9.302 -0.711 2.353 1.00 0.28 C ATOM 680 O ILE A 55 9.551 -0.747 1.144 1.00 0.28 O ATOM 681 CB ILE A 55 8.618 -2.867 3.406 1.00 0.37 C ATOM 682 CG1 ILE A 55 9.152 -3.695 2.234 1.00 0.37 C ATOM 683 CG2 ILE A 55 7.496 -3.619 4.112 1.00 0.43 C ATOM 684 CD1 ILE A 55 10.020 -4.856 2.668 1.00 0.47 C ATOM 0 H ILE A 55 7.340 -1.887 1.036 1.00 0.24 H new ATOM 0 HA ILE A 55 7.723 -0.943 3.793 1.00 0.30 H new ATOM 0 HB ILE A 55 9.435 -2.709 4.110 1.00 0.37 H new ATOM 0 HG12 ILE A 55 8.311 -4.076 1.654 1.00 0.37 H new ATOM 0 HG13 ILE A 55 9.728 -3.047 1.573 1.00 0.37 H new ATOM 0 HG21 ILE A 55 7.860 -4.594 4.437 1.00 0.43 H new ATOM 0 HG22 ILE A 55 7.164 -3.048 4.979 1.00 0.43 H new ATOM 0 HG23 ILE A 55 6.660 -3.754 3.425 1.00 0.43 H new ATOM 0 HD11 ILE A 55 10.365 -5.401 1.789 1.00 0.47 H new ATOM 0 HD12 ILE A 55 10.880 -4.480 3.223 1.00 0.47 H new ATOM 0 HD13 ILE A 55 9.441 -5.525 3.305 1.00 0.47 H new ATOM 696 N VAL A 56 10.007 -0.001 3.220 1.00 0.37 N ATOM 697 CA VAL A 56 11.192 0.736 2.818 1.00 0.41 C ATOM 698 C VAL A 56 12.264 -0.220 2.298 1.00 0.44 C ATOM 699 O VAL A 56 12.659 -1.168 2.980 1.00 0.58 O ATOM 700 CB VAL A 56 11.748 1.592 3.983 1.00 0.57 C ATOM 701 CG1 VAL A 56 12.059 0.739 5.208 1.00 0.74 C ATOM 702 CG2 VAL A 56 12.978 2.372 3.539 1.00 0.57 C ATOM 0 H VAL A 56 9.777 0.080 4.210 1.00 0.37 H new ATOM 0 HA VAL A 56 10.906 1.414 2.014 1.00 0.41 H new ATOM 0 HB VAL A 56 10.973 2.304 4.268 1.00 0.57 H new ATOM 0 HG11 VAL A 56 12.447 1.374 6.005 1.00 0.74 H new ATOM 0 HG12 VAL A 56 11.149 0.245 5.548 1.00 0.74 H new ATOM 0 HG13 VAL A 56 12.804 -0.013 4.948 1.00 0.74 H new ATOM 0 HG21 VAL A 56 13.352 2.966 4.372 1.00 0.57 H new ATOM 0 HG22 VAL A 56 13.752 1.677 3.213 1.00 0.57 H new ATOM 0 HG23 VAL A 56 12.712 3.032 2.713 1.00 0.57 H new ATOM 712 N ARG A 57 12.714 0.014 1.078 1.00 0.41 N ATOM 713 CA ARG A 57 13.717 -0.836 0.476 1.00 0.52 C ATOM 714 C ARG A 57 14.902 -0.011 0.006 1.00 0.70 C ATOM 715 O ARG A 57 14.780 0.804 -0.906 1.00 1.66 O ATOM 716 CB ARG A 57 13.146 -1.622 -0.695 1.00 0.77 C ATOM 717 CG ARG A 57 14.087 -2.709 -1.184 1.00 1.01 C ATOM 718 CD ARG A 57 14.361 -3.728 -0.089 1.00 2.08 C ATOM 719 NE ARG A 57 15.259 -4.788 -0.537 1.00 2.80 N ATOM 720 CZ ARG A 57 16.177 -5.361 0.241 1.00 3.80 C ATOM 721 NH1 ARG A 57 16.350 -4.937 1.487 1.00 4.23 N ATOM 722 NH2 ARG A 57 16.930 -6.347 -0.231 1.00 4.70 N ATOM 0 H ARG A 57 12.400 0.785 0.488 1.00 0.41 H new ATOM 0 HA ARG A 57 14.048 -1.542 1.237 1.00 0.52 H new ATOM 0 HB2 ARG A 57 12.199 -2.073 -0.398 1.00 0.77 H new ATOM 0 HB3 ARG A 57 12.929 -0.938 -1.516 1.00 0.77 H new ATOM 0 HG2 ARG A 57 13.652 -3.209 -2.050 1.00 1.01 H new ATOM 0 HG3 ARG A 57 15.025 -2.262 -1.512 1.00 1.01 H new ATOM 0 HD2 ARG A 57 14.798 -3.224 0.773 1.00 2.08 H new ATOM 0 HD3 ARG A 57 13.419 -4.167 0.241 1.00 2.08 H new ATOM 0 HE ARG A 57 15.179 -5.109 -1.502 1.00 2.80 H new ATOM 0 HH11 ARG A 57 15.780 -4.172 1.849 1.00 4.23 H new ATOM 0 HH12 ARG A 57 17.053 -5.376 2.082 1.00 4.23 H new ATOM 0 HH21 ARG A 57 16.807 -6.668 -1.191 1.00 4.70 H new ATOM 0 HH22 ARG A 57 17.632 -6.784 0.367 1.00 4.70 H new ATOM 736 N GLN A 58 16.045 -0.232 0.640 1.00 0.89 N ATOM 737 CA GLN A 58 17.277 0.462 0.288 1.00 1.06 C ATOM 738 C GLN A 58 17.647 0.222 -1.173 1.00 1.84 C ATOM 739 O GLN A 58 18.211 1.091 -1.834 1.00 2.61 O ATOM 740 CB GLN A 58 18.417 -0.013 1.187 1.00 1.42 C ATOM 741 CG GLN A 58 18.633 -1.520 1.146 1.00 1.86 C ATOM 742 CD GLN A 58 19.844 -1.963 1.942 1.00 2.44 C ATOM 743 OE1 GLN A 58 20.487 -2.958 1.612 1.00 3.32 O ATOM 744 NE2 GLN A 58 20.162 -1.237 3.001 1.00 2.56 N ATOM 0 H GLN A 58 16.145 -0.894 1.409 1.00 0.89 H new ATOM 0 HA GLN A 58 17.115 1.530 0.432 1.00 1.06 H new ATOM 0 HB2 GLN A 58 19.338 0.487 0.887 1.00 1.42 H new ATOM 0 HB3 GLN A 58 18.210 0.289 2.214 1.00 1.42 H new ATOM 0 HG2 GLN A 58 17.746 -2.020 1.535 1.00 1.86 H new ATOM 0 HG3 GLN A 58 18.749 -1.837 0.110 1.00 1.86 H new ATOM 0 HE21 GLN A 58 19.605 -0.418 3.244 1.00 2.56 H new ATOM 0 HE22 GLN A 58 20.964 -1.496 3.575 1.00 2.56 H new