USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 223 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 1 HIS : no HD1:sc= -0.422 X(o=-0.42,f=-0.22) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.6!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 61:sc= 1.07 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -37:sc= 1.15 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.02 K(o=-1,f=-3.4!) USER MOD Single : A 24 GLN : amide:sc= -0.89 K(o=-0.89,f=-1.8!) USER MOD Single : A 27 MET CE :methyl 164:sc= -0.426 (180deg=-0.486) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -0.752 -13.590 8.622 1.00 0.00 N ATOM 2 CA HIS A 1 0.145 -13.355 9.741 1.00 0.00 C ATOM 3 C HIS A 1 1.364 -12.563 9.263 1.00 0.00 C ATOM 4 O HIS A 1 2.103 -13.018 8.391 1.00 0.00 O ATOM 5 CB HIS A 1 0.524 -14.673 10.420 1.00 0.00 C ATOM 6 CG HIS A 1 0.619 -14.583 11.924 1.00 0.00 C ATOM 7 ND1 HIS A 1 0.955 -15.664 12.720 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.420 -13.531 12.769 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.954 -15.269 13.984 1.00 0.00 C ATOM 10 NE2 HIS A 1 0.622 -13.947 14.013 1.00 0.00 N ATOM 0 H1 HIS A 1 -1.580 -14.128 8.948 1.00 0.00 H new ATOM 0 H2 HIS A 1 -1.064 -12.679 8.230 1.00 0.00 H new ATOM 0 H3 HIS A 1 -0.255 -14.131 7.886 1.00 0.00 H new ATOM 0 HA HIS A 1 -0.361 -12.756 10.498 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -0.214 -15.431 10.157 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.482 -15.011 10.025 1.00 0.00 H new ATOM 0 HD2 HIS A 1 0.145 -12.529 12.475 1.00 0.00 H new ATOM 0 HE1 HIS A 1 1.177 -15.886 14.842 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.542 -13.373 14.852 1.00 0.00 H new ATOM 18 N SER A 2 1.536 -11.390 9.856 1.00 0.00 N ATOM 19 CA SER A 2 2.653 -10.530 9.502 1.00 0.00 C ATOM 20 C SER A 2 2.387 -9.855 8.155 1.00 0.00 C ATOM 21 O SER A 2 2.384 -8.629 8.060 1.00 0.00 O ATOM 22 CB SER A 2 3.962 -11.320 9.451 1.00 0.00 C ATOM 23 OG SER A 2 5.077 -10.531 9.859 1.00 0.00 O ATOM 0 H SER A 2 0.921 -11.015 10.579 1.00 0.00 H new ATOM 0 HA SER A 2 2.753 -9.764 10.271 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.882 -12.196 10.095 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.127 -11.684 8.437 1.00 0.00 H new ATOM 0 HG SER A 2 5.894 -11.071 9.814 1.00 0.00 H new ATOM 29 N GLN A 3 2.171 -10.686 7.145 1.00 0.00 N ATOM 30 CA GLN A 3 1.905 -10.185 5.808 1.00 0.00 C ATOM 31 C GLN A 3 0.402 -10.203 5.523 1.00 0.00 C ATOM 32 O GLN A 3 -0.325 -11.036 6.062 1.00 0.00 O ATOM 33 CB GLN A 3 2.672 -10.992 4.758 1.00 0.00 C ATOM 34 CG GLN A 3 3.681 -10.112 4.018 1.00 0.00 C ATOM 35 CD GLN A 3 4.798 -10.957 3.403 1.00 0.00 C ATOM 36 OE1 GLN A 3 5.150 -12.018 3.891 1.00 0.00 O ATOM 37 NE2 GLN A 3 5.335 -10.428 2.306 1.00 0.00 N ATOM 0 H GLN A 3 2.175 -11.703 7.227 1.00 0.00 H new ATOM 0 HA GLN A 3 2.253 -9.154 5.752 1.00 0.00 H new ATOM 0 HB2 GLN A 3 3.191 -11.821 5.239 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.971 -11.426 4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 3 3.173 -9.549 3.235 1.00 0.00 H new ATOM 0 HG3 GLN A 3 4.108 -9.384 4.707 1.00 0.00 H new ATOM 0 HE21 GLN A 3 4.993 -9.535 1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 3 6.088 -10.915 1.821 1.00 0.00 H new ATOM 46 N GLY A 4 -0.019 -9.275 4.676 1.00 0.00 N ATOM 47 CA GLY A 4 -1.422 -9.173 4.314 1.00 0.00 C ATOM 48 C GLY A 4 -1.799 -10.236 3.279 1.00 0.00 C ATOM 49 O GLY A 4 -1.971 -9.926 2.101 1.00 0.00 O ATOM 0 H GLY A 4 0.588 -8.587 4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.041 -9.291 5.204 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.627 -8.180 3.913 1.00 0.00 H new ATOM 53 N THR A 5 -1.917 -11.466 3.757 1.00 0.00 N ATOM 54 CA THR A 5 -2.271 -12.575 2.888 1.00 0.00 C ATOM 55 C THR A 5 -3.365 -12.155 1.905 1.00 0.00 C ATOM 56 O THR A 5 -4.073 -11.177 2.139 1.00 0.00 O ATOM 57 CB THR A 5 -2.670 -13.759 3.772 1.00 0.00 C ATOM 58 OG1 THR A 5 -3.386 -13.162 4.849 1.00 0.00 O ATOM 59 CG2 THR A 5 -1.465 -14.419 4.446 1.00 0.00 C ATOM 0 H THR A 5 -1.774 -11.719 4.735 1.00 0.00 H new ATOM 0 HA THR A 5 -1.425 -12.880 2.272 1.00 0.00 H new ATOM 0 HB THR A 5 -3.200 -14.498 3.171 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.684 -13.859 5.470 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.804 -15.253 5.061 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.778 -14.786 3.684 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.954 -13.689 5.074 1.00 0.00 H new ATOM 67 N PHE A 6 -3.469 -12.915 0.825 1.00 0.00 N ATOM 68 CA PHE A 6 -4.464 -12.634 -0.195 1.00 0.00 C ATOM 69 C PHE A 6 -5.830 -12.352 0.435 1.00 0.00 C ATOM 70 O PHE A 6 -6.519 -11.414 0.038 1.00 0.00 O ATOM 71 CB PHE A 6 -4.569 -13.881 -1.075 1.00 0.00 C ATOM 72 CG PHE A 6 -4.425 -15.197 -0.308 1.00 0.00 C ATOM 73 CD1 PHE A 6 -5.507 -15.752 0.300 1.00 0.00 C ATOM 74 CD2 PHE A 6 -3.214 -15.812 -0.233 1.00 0.00 C ATOM 75 CE1 PHE A 6 -5.374 -16.974 1.012 1.00 0.00 C ATOM 76 CE2 PHE A 6 -3.080 -17.033 0.479 1.00 0.00 C ATOM 77 CZ PHE A 6 -4.163 -17.588 1.086 1.00 0.00 C ATOM 0 H PHE A 6 -2.880 -13.726 0.634 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.170 -11.755 -0.769 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.532 -13.873 -1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.800 -13.835 -1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.468 -15.263 0.242 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.354 -15.371 -0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.234 -17.415 1.494 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.118 -17.521 0.539 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.061 -18.517 1.627 1.00 0.00 H new ATOM 87 N THR A 7 -6.180 -13.183 1.406 1.00 0.00 N ATOM 88 CA THR A 7 -7.451 -13.035 2.094 1.00 0.00 C ATOM 89 C THR A 7 -7.703 -11.566 2.440 1.00 0.00 C ATOM 90 O THR A 7 -6.761 -10.788 2.583 1.00 0.00 O ATOM 91 CB THR A 7 -7.436 -13.954 3.318 1.00 0.00 C ATOM 92 OG1 THR A 7 -8.810 -14.085 3.671 1.00 0.00 O ATOM 93 CG2 THR A 7 -6.799 -13.290 4.540 1.00 0.00 C ATOM 0 H THR A 7 -5.606 -13.960 1.732 1.00 0.00 H new ATOM 0 HA THR A 7 -8.283 -13.333 1.456 1.00 0.00 H new ATOM 0 HB THR A 7 -6.894 -14.869 3.078 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.892 -14.667 4.455 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.814 -13.984 5.380 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.768 -13.019 4.311 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.361 -12.393 4.801 1.00 0.00 H new ATOM 101 N SER A 8 -8.979 -11.232 2.566 1.00 0.00 N ATOM 102 CA SER A 8 -9.366 -9.870 2.893 1.00 0.00 C ATOM 103 C SER A 8 -8.496 -8.878 2.119 1.00 0.00 C ATOM 104 O SER A 8 -7.772 -8.083 2.717 1.00 0.00 O ATOM 105 CB SER A 8 -9.256 -9.612 4.397 1.00 0.00 C ATOM 106 OG SER A 8 -7.900 -9.506 4.823 1.00 0.00 O ATOM 0 H SER A 8 -9.757 -11.880 2.448 1.00 0.00 H new ATOM 0 HA SER A 8 -10.408 -9.732 2.603 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.787 -8.694 4.647 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.744 -10.421 4.940 1.00 0.00 H new ATOM 0 HG SER A 8 -7.471 -8.752 4.366 1.00 0.00 H new ATOM 112 N ASP A 9 -8.594 -8.957 0.800 1.00 0.00 N ATOM 113 CA ASP A 9 -7.825 -8.076 -0.062 1.00 0.00 C ATOM 114 C ASP A 9 -8.069 -8.458 -1.523 1.00 0.00 C ATOM 115 O ASP A 9 -8.423 -7.609 -2.340 1.00 0.00 O ATOM 116 CB ASP A 9 -6.326 -8.204 0.217 1.00 0.00 C ATOM 117 CG ASP A 9 -5.558 -6.881 0.243 1.00 0.00 C ATOM 118 OD1 ASP A 9 -6.156 -5.795 0.259 1.00 0.00 O ATOM 119 OD2 ASP A 9 -4.273 -6.997 0.246 1.00 0.00 O ATOM 0 H ASP A 9 -9.195 -9.618 0.307 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.142 -7.052 0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.192 -8.704 1.176 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.884 -8.849 -0.543 1.00 0.00 H new ATOM 125 N TYR A 10 -7.870 -9.737 -1.808 1.00 0.00 N ATOM 126 CA TYR A 10 -8.064 -10.242 -3.156 1.00 0.00 C ATOM 127 C TYR A 10 -9.463 -9.900 -3.674 1.00 0.00 C ATOM 128 O TYR A 10 -10.221 -9.198 -3.007 1.00 0.00 O ATOM 129 CB TYR A 10 -7.927 -11.763 -3.060 1.00 0.00 C ATOM 130 CG TYR A 10 -9.193 -12.473 -2.575 1.00 0.00 C ATOM 131 CD1 TYR A 10 -9.609 -12.324 -1.268 1.00 0.00 C ATOM 132 CD2 TYR A 10 -9.918 -13.262 -3.445 1.00 0.00 C ATOM 133 CE1 TYR A 10 -10.800 -12.992 -0.811 1.00 0.00 C ATOM 134 CE2 TYR A 10 -11.109 -13.930 -2.988 1.00 0.00 C ATOM 135 CZ TYR A 10 -11.491 -13.762 -1.694 1.00 0.00 C ATOM 136 OH TYR A 10 -12.616 -14.393 -1.262 1.00 0.00 O ATOM 0 H TYR A 10 -7.576 -10.438 -1.128 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.340 -9.799 -3.840 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.656 -12.156 -4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.107 -12.002 -2.383 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.041 -11.706 -0.588 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.592 -13.378 -4.468 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.137 -12.884 0.209 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.686 -14.550 -3.658 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.007 -14.906 -2.000 1.00 0.00 H new ATOM 146 N SER A 11 -9.762 -10.412 -4.859 1.00 0.00 N ATOM 147 CA SER A 11 -11.056 -10.169 -5.474 1.00 0.00 C ATOM 148 C SER A 11 -11.063 -8.799 -6.154 1.00 0.00 C ATOM 149 O SER A 11 -11.447 -7.802 -5.546 1.00 0.00 O ATOM 150 CB SER A 11 -12.181 -10.255 -4.441 1.00 0.00 C ATOM 151 OG SER A 11 -11.965 -11.304 -3.501 1.00 0.00 O ATOM 0 H SER A 11 -9.131 -10.994 -5.409 1.00 0.00 H new ATOM 0 HA SER A 11 -11.229 -10.940 -6.224 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.261 -9.305 -3.912 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.130 -10.416 -4.952 1.00 0.00 H new ATOM 0 HG SER A 11 -11.562 -12.073 -3.956 1.00 0.00 H new ATOM 157 N LYS A 12 -10.634 -8.794 -7.408 1.00 0.00 N ATOM 158 CA LYS A 12 -10.586 -7.563 -8.178 1.00 0.00 C ATOM 159 C LYS A 12 -9.373 -6.740 -7.740 1.00 0.00 C ATOM 160 O LYS A 12 -9.287 -5.549 -8.036 1.00 0.00 O ATOM 161 CB LYS A 12 -11.913 -6.809 -8.066 1.00 0.00 C ATOM 162 CG LYS A 12 -12.564 -6.639 -9.440 1.00 0.00 C ATOM 163 CD LYS A 12 -12.201 -5.286 -10.055 1.00 0.00 C ATOM 164 CE LYS A 12 -11.876 -5.430 -11.543 1.00 0.00 C ATOM 165 NZ LYS A 12 -12.217 -4.188 -12.271 1.00 0.00 N ATOM 0 H LYS A 12 -10.317 -9.623 -7.910 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.458 -7.781 -9.238 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.589 -7.351 -7.404 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.743 -5.831 -7.617 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.240 -7.442 -10.102 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.647 -6.721 -9.346 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.030 -4.590 -9.926 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.344 -4.863 -9.531 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.817 -5.654 -11.670 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.431 -6.269 -11.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.990 -4.303 -13.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.233 -3.991 -12.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.668 -3.395 -11.881 1.00 0.00 H new ATOM 178 N TYR A 13 -8.465 -7.407 -7.043 1.00 0.00 N ATOM 179 CA TYR A 13 -7.261 -6.752 -6.562 1.00 0.00 C ATOM 180 C TYR A 13 -6.120 -7.758 -6.392 1.00 0.00 C ATOM 181 O TYR A 13 -5.372 -7.696 -5.417 1.00 0.00 O ATOM 182 CB TYR A 13 -7.616 -6.168 -5.193 1.00 0.00 C ATOM 183 CG TYR A 13 -7.109 -4.741 -4.975 1.00 0.00 C ATOM 184 CD1 TYR A 13 -7.878 -3.667 -5.374 1.00 0.00 C ATOM 185 CD2 TYR A 13 -5.882 -4.528 -4.379 1.00 0.00 C ATOM 186 CE1 TYR A 13 -7.400 -2.324 -5.169 1.00 0.00 C ATOM 187 CE2 TYR A 13 -5.405 -3.185 -4.174 1.00 0.00 C ATOM 188 CZ TYR A 13 -6.187 -2.149 -4.578 1.00 0.00 C ATOM 189 OH TYR A 13 -5.736 -0.881 -4.385 1.00 0.00 O ATOM 0 H TYR A 13 -8.539 -8.395 -6.800 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.931 -5.991 -7.269 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.699 -6.180 -5.074 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.203 -6.812 -4.417 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.838 -3.833 -5.840 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.280 -5.369 -4.067 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.991 -1.475 -5.478 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.447 -3.005 -3.709 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.857 -0.909 -3.952 1.00 0.00 H new ATOM 199 N LEU A 14 -6.022 -8.661 -7.357 1.00 0.00 N ATOM 200 CA LEU A 14 -4.985 -9.679 -7.327 1.00 0.00 C ATOM 201 C LEU A 14 -3.910 -9.336 -8.360 1.00 0.00 C ATOM 202 O LEU A 14 -3.903 -9.886 -9.460 1.00 0.00 O ATOM 203 CB LEU A 14 -5.595 -11.070 -7.512 1.00 0.00 C ATOM 204 CG LEU A 14 -6.235 -11.693 -6.270 1.00 0.00 C ATOM 205 CD1 LEU A 14 -7.124 -12.879 -6.647 1.00 0.00 C ATOM 206 CD2 LEU A 14 -5.171 -12.079 -5.240 1.00 0.00 C ATOM 0 H LEU A 14 -6.644 -8.709 -8.164 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.497 -9.697 -6.353 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.351 -11.012 -8.295 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.815 -11.742 -7.870 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.877 -10.945 -5.805 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.566 -13.303 -5.746 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.916 -12.542 -7.316 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.524 -13.638 -7.149 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.653 -12.519 -4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.485 -12.803 -5.680 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.617 -11.190 -4.939 1.00 0.00 H new ATOM 218 N ASP A 15 -3.028 -8.427 -7.969 1.00 0.00 N ATOM 219 CA ASP A 15 -1.951 -8.005 -8.848 1.00 0.00 C ATOM 220 C ASP A 15 -1.118 -9.224 -9.250 1.00 0.00 C ATOM 221 O ASP A 15 -0.765 -10.045 -8.405 1.00 0.00 O ATOM 222 CB ASP A 15 -1.024 -7.011 -8.144 1.00 0.00 C ATOM 223 CG ASP A 15 -0.683 -5.759 -8.956 1.00 0.00 C ATOM 224 OD1 ASP A 15 -1.296 -5.487 -9.999 1.00 0.00 O ATOM 225 OD2 ASP A 15 0.269 -5.037 -8.470 1.00 0.00 O ATOM 0 H ASP A 15 -3.038 -7.972 -7.056 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.396 -7.528 -9.721 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.490 -6.703 -7.208 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.097 -7.522 -7.886 1.00 0.00 H new ATOM 231 N SER A 16 -0.828 -9.303 -10.540 1.00 0.00 N ATOM 232 CA SER A 16 -0.044 -10.408 -11.065 1.00 0.00 C ATOM 233 C SER A 16 0.889 -9.909 -12.170 1.00 0.00 C ATOM 234 O SER A 16 0.686 -10.214 -13.344 1.00 0.00 O ATOM 235 CB SER A 16 -0.948 -11.521 -11.597 1.00 0.00 C ATOM 236 OG SER A 16 -0.198 -12.619 -12.110 1.00 0.00 O ATOM 0 H SER A 16 -1.122 -8.619 -11.238 1.00 0.00 H new ATOM 0 HA SER A 16 0.554 -10.820 -10.252 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.602 -11.870 -10.798 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.590 -11.122 -12.382 1.00 0.00 H new ATOM 0 HG SER A 16 -0.811 -13.309 -12.439 1.00 0.00 H new ATOM 242 N ARG A 17 1.892 -9.149 -11.755 1.00 0.00 N ATOM 243 CA ARG A 17 2.857 -8.605 -12.695 1.00 0.00 C ATOM 244 C ARG A 17 2.149 -8.120 -13.962 1.00 0.00 C ATOM 245 O ARG A 17 2.679 -8.254 -15.064 1.00 0.00 O ATOM 246 CB ARG A 17 3.907 -9.651 -13.075 1.00 0.00 C ATOM 247 CG ARG A 17 5.164 -8.987 -13.641 1.00 0.00 C ATOM 248 CD ARG A 17 5.687 -9.751 -14.859 1.00 0.00 C ATOM 249 NE ARG A 17 7.048 -10.264 -14.589 1.00 0.00 N ATOM 250 CZ ARG A 17 7.307 -11.440 -13.979 1.00 0.00 C ATOM 251 NH1 ARG A 17 6.297 -12.236 -13.569 1.00 0.00 N ATOM 252 NH2 ARG A 17 8.563 -11.799 -13.788 1.00 0.00 N ATOM 0 H ARG A 17 2.057 -8.897 -10.780 1.00 0.00 H new ATOM 0 HA ARG A 17 3.356 -7.766 -12.209 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.168 -10.244 -12.199 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.491 -10.338 -13.812 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.941 -7.958 -13.921 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.936 -8.948 -12.873 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.018 -10.579 -15.094 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.703 -9.096 -15.730 1.00 0.00 H new ATOM 0 HE ARG A 17 7.841 -9.693 -14.882 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.329 -11.950 -13.719 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.501 -13.123 -13.109 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.320 -11.191 -14.100 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.776 -12.684 -13.329 1.00 0.00 H new ATOM 265 N ARG A 18 0.962 -7.566 -13.762 1.00 0.00 N ATOM 266 CA ARG A 18 0.176 -7.060 -14.875 1.00 0.00 C ATOM 267 C ARG A 18 1.049 -6.207 -15.797 1.00 0.00 C ATOM 268 O ARG A 18 1.142 -6.476 -16.994 1.00 0.00 O ATOM 269 CB ARG A 18 -1.003 -6.220 -14.379 1.00 0.00 C ATOM 270 CG ARG A 18 -2.305 -6.651 -15.056 1.00 0.00 C ATOM 271 CD ARG A 18 -2.903 -5.504 -15.874 1.00 0.00 C ATOM 272 NE ARG A 18 -3.690 -6.046 -17.005 1.00 0.00 N ATOM 273 CZ ARG A 18 -4.361 -5.283 -17.894 1.00 0.00 C ATOM 274 NH1 ARG A 18 -4.348 -3.937 -17.790 1.00 0.00 N ATOM 275 NH2 ARG A 18 -5.032 -5.873 -18.866 1.00 0.00 N ATOM 0 H ARG A 18 0.526 -7.456 -12.847 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.210 -7.918 -15.426 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.099 -6.324 -13.298 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.814 -5.166 -14.583 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.116 -7.506 -15.705 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.021 -6.976 -14.301 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.540 -4.887 -15.240 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.107 -4.860 -16.249 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.728 -7.059 -17.120 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.828 -3.489 -17.035 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.858 -3.368 -18.466 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.038 -6.891 -18.937 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.544 -5.311 -19.546 1.00 0.00 H new ATOM 288 N ALA A 19 1.667 -5.195 -15.205 1.00 0.00 N ATOM 289 CA ALA A 19 2.529 -4.300 -15.959 1.00 0.00 C ATOM 290 C ALA A 19 3.704 -5.095 -16.533 1.00 0.00 C ATOM 291 O ALA A 19 3.514 -6.174 -17.092 1.00 0.00 O ATOM 292 CB ALA A 19 2.987 -3.152 -15.057 1.00 0.00 C ATOM 0 H ALA A 19 1.588 -4.975 -14.212 1.00 0.00 H new ATOM 0 HA ALA A 19 1.987 -3.860 -16.797 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.633 -2.481 -15.622 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.117 -2.602 -14.699 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.537 -3.555 -14.207 1.00 0.00 H new ATOM 298 N GLN A 20 4.892 -4.531 -16.375 1.00 0.00 N ATOM 299 CA GLN A 20 6.098 -5.173 -16.870 1.00 0.00 C ATOM 300 C GLN A 20 6.239 -4.946 -18.377 1.00 0.00 C ATOM 301 O GLN A 20 7.079 -5.568 -19.026 1.00 0.00 O ATOM 302 CB GLN A 20 6.100 -6.666 -16.538 1.00 0.00 C ATOM 303 CG GLN A 20 7.509 -7.252 -16.652 1.00 0.00 C ATOM 304 CD GLN A 20 7.635 -8.141 -17.891 1.00 0.00 C ATOM 305 OE1 GLN A 20 6.658 -8.521 -18.515 1.00 0.00 O ATOM 306 NE2 GLN A 20 8.888 -8.449 -18.210 1.00 0.00 N ATOM 0 H GLN A 20 5.046 -3.636 -15.911 1.00 0.00 H new ATOM 0 HA GLN A 20 6.957 -4.723 -16.372 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.720 -6.818 -15.528 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.427 -7.193 -17.214 1.00 0.00 H new ATOM 0 HG2 GLN A 20 8.239 -6.445 -16.704 1.00 0.00 H new ATOM 0 HG3 GLN A 20 7.739 -7.833 -15.759 1.00 0.00 H new ATOM 0 HE21 GLN A 20 9.660 -8.097 -17.644 1.00 0.00 H new ATOM 0 HE22 GLN A 20 9.078 -9.038 -19.021 1.00 0.00 H new ATOM 315 N ASP A 21 5.405 -4.053 -18.889 1.00 0.00 N ATOM 316 CA ASP A 21 5.426 -3.737 -20.307 1.00 0.00 C ATOM 317 C ASP A 21 5.343 -2.220 -20.488 1.00 0.00 C ATOM 318 O ASP A 21 6.076 -1.646 -21.291 1.00 0.00 O ATOM 319 CB ASP A 21 4.233 -4.365 -21.030 1.00 0.00 C ATOM 320 CG ASP A 21 4.571 -5.573 -21.906 1.00 0.00 C ATOM 321 OD1 ASP A 21 4.597 -6.719 -21.432 1.00 0.00 O ATOM 322 OD2 ASP A 21 4.818 -5.298 -23.142 1.00 0.00 O ATOM 0 H ASP A 21 4.711 -3.538 -18.347 1.00 0.00 H new ATOM 0 HA ASP A 21 6.351 -4.133 -20.727 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.496 -4.669 -20.287 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.763 -3.604 -21.653 1.00 0.00 H new ATOM 328 N PHE A 22 4.443 -1.614 -19.727 1.00 0.00 N ATOM 329 CA PHE A 22 4.255 -0.175 -19.793 1.00 0.00 C ATOM 330 C PHE A 22 4.874 0.516 -18.576 1.00 0.00 C ATOM 331 O PHE A 22 5.020 1.737 -18.559 1.00 0.00 O ATOM 332 CB PHE A 22 2.746 0.079 -19.796 1.00 0.00 C ATOM 333 CG PHE A 22 2.140 0.214 -21.194 1.00 0.00 C ATOM 334 CD1 PHE A 22 2.294 1.370 -21.893 1.00 0.00 C ATOM 335 CD2 PHE A 22 1.447 -0.822 -21.738 1.00 0.00 C ATOM 336 CE1 PHE A 22 1.732 1.495 -23.191 1.00 0.00 C ATOM 337 CE2 PHE A 22 0.884 -0.697 -23.035 1.00 0.00 C ATOM 338 CZ PHE A 22 1.038 0.459 -23.735 1.00 0.00 C ATOM 0 H PHE A 22 3.836 -2.093 -19.062 1.00 0.00 H new ATOM 0 HA PHE A 22 4.737 0.222 -20.686 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.249 -0.739 -19.273 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.540 0.989 -19.233 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.844 2.193 -21.461 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.325 -1.740 -21.183 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.856 2.413 -23.747 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.333 -1.520 -23.466 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.610 0.554 -24.722 1.00 0.00 H new ATOM 348 N VAL A 23 5.222 -0.296 -17.589 1.00 0.00 N ATOM 349 CA VAL A 23 5.822 0.222 -16.371 1.00 0.00 C ATOM 350 C VAL A 23 7.344 0.088 -16.461 1.00 0.00 C ATOM 351 O VAL A 23 8.073 0.742 -15.716 1.00 0.00 O ATOM 352 CB VAL A 23 5.230 -0.489 -15.153 1.00 0.00 C ATOM 353 CG1 VAL A 23 6.010 -0.142 -13.883 1.00 0.00 C ATOM 354 CG2 VAL A 23 3.745 -0.158 -14.992 1.00 0.00 C ATOM 0 H VAL A 23 5.100 -1.309 -17.608 1.00 0.00 H new ATOM 0 HA VAL A 23 5.595 1.282 -16.254 1.00 0.00 H new ATOM 0 HB VAL A 23 5.317 -1.563 -15.317 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.569 -0.660 -13.032 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.049 -0.452 -13.998 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.969 0.934 -13.713 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.349 -0.676 -14.119 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.624 0.917 -14.861 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.202 -0.479 -15.881 1.00 0.00 H new ATOM 364 N GLN A 24 7.778 -0.763 -17.379 1.00 0.00 N ATOM 365 CA GLN A 24 9.199 -0.991 -17.575 1.00 0.00 C ATOM 366 C GLN A 24 9.831 0.195 -18.307 1.00 0.00 C ATOM 367 O GLN A 24 11.012 0.161 -18.648 1.00 0.00 O ATOM 368 CB GLN A 24 9.445 -2.297 -18.333 1.00 0.00 C ATOM 369 CG GLN A 24 10.198 -3.304 -17.460 1.00 0.00 C ATOM 370 CD GLN A 24 10.355 -4.644 -18.180 1.00 0.00 C ATOM 371 OE1 GLN A 24 9.526 -5.051 -18.978 1.00 0.00 O ATOM 372 NE2 GLN A 24 11.462 -5.306 -17.856 1.00 0.00 N ATOM 0 H GLN A 24 7.170 -1.303 -17.995 1.00 0.00 H new ATOM 0 HA GLN A 24 9.671 -1.082 -16.597 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.493 -2.724 -18.648 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.018 -2.094 -19.238 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.181 -2.907 -17.205 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.661 -3.451 -16.523 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.115 -4.909 -17.180 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.658 -6.211 -18.283 1.00 0.00 H new ATOM 381 N TRP A 25 9.015 1.216 -18.528 1.00 0.00 N ATOM 382 CA TRP A 25 9.479 2.410 -19.213 1.00 0.00 C ATOM 383 C TRP A 25 9.518 3.553 -18.197 1.00 0.00 C ATOM 384 O TRP A 25 10.541 4.220 -18.046 1.00 0.00 O ATOM 385 CB TRP A 25 8.603 2.720 -20.429 1.00 0.00 C ATOM 386 CG TRP A 25 9.037 3.963 -21.208 1.00 0.00 C ATOM 387 CD1 TRP A 25 10.179 4.157 -21.881 1.00 0.00 C ATOM 388 CD2 TRP A 25 8.284 5.183 -21.369 1.00 0.00 C ATOM 389 NE1 TRP A 25 10.218 5.408 -22.462 1.00 0.00 N ATOM 390 CE2 TRP A 25 9.028 6.052 -22.140 1.00 0.00 C ATOM 391 CE3 TRP A 25 7.015 5.541 -20.879 1.00 0.00 C ATOM 392 CZ2 TRP A 25 8.589 7.335 -22.490 1.00 0.00 C ATOM 393 CZ3 TRP A 25 6.591 6.826 -21.238 1.00 0.00 C ATOM 394 CH2 TRP A 25 7.329 7.713 -22.013 1.00 0.00 C ATOM 0 H TRP A 25 8.035 1.240 -18.245 1.00 0.00 H new ATOM 0 HA TRP A 25 10.484 2.262 -19.609 1.00 0.00 H new ATOM 0 HB2 TRP A 25 8.614 1.861 -21.100 1.00 0.00 H new ATOM 0 HB3 TRP A 25 7.573 2.853 -20.098 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.970 3.426 -21.959 1.00 0.00 H new ATOM 0 HE1 TRP A 25 10.979 5.790 -23.024 1.00 0.00 H new ATOM 0 HE3 TRP A 25 6.415 4.877 -20.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.190 7.997 -23.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.622 7.151 -20.888 1.00 0.00 H new ATOM 0 HH2 TRP A 25 6.932 8.690 -22.246 1.00 0.00 H new ATOM 405 N LEU A 26 8.391 3.746 -17.527 1.00 0.00 N ATOM 406 CA LEU A 26 8.283 4.797 -16.530 1.00 0.00 C ATOM 407 C LEU A 26 9.210 4.477 -15.356 1.00 0.00 C ATOM 408 O LEU A 26 9.442 5.324 -14.494 1.00 0.00 O ATOM 409 CB LEU A 26 6.823 5.001 -16.122 1.00 0.00 C ATOM 410 CG LEU A 26 5.872 5.447 -17.235 1.00 0.00 C ATOM 411 CD1 LEU A 26 6.569 6.411 -18.197 1.00 0.00 C ATOM 412 CD2 LEU A 26 5.276 4.241 -17.963 1.00 0.00 C ATOM 0 H LEU A 26 7.544 3.192 -17.655 1.00 0.00 H new ATOM 0 HA LEU A 26 8.610 5.750 -16.945 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.449 4.066 -15.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.790 5.742 -15.324 1.00 0.00 H new ATOM 0 HG LEU A 26 5.043 5.989 -16.780 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.872 6.713 -18.978 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.904 7.292 -17.650 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.428 5.916 -18.649 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.604 4.586 -18.749 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.078 3.650 -18.405 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.721 3.626 -17.255 1.00 0.00 H new ATOM 424 N MET A 27 9.715 3.252 -15.359 1.00 0.00 N ATOM 425 CA MET A 27 10.612 2.809 -14.304 1.00 0.00 C ATOM 426 C MET A 27 9.924 2.869 -12.939 1.00 0.00 C ATOM 427 O MET A 27 10.208 3.755 -12.134 1.00 0.00 O ATOM 428 CB MET A 27 11.858 3.697 -14.287 1.00 0.00 C ATOM 429 CG MET A 27 12.839 3.285 -15.387 1.00 0.00 C ATOM 430 SD MET A 27 13.521 1.676 -15.025 1.00 0.00 S ATOM 431 CE MET A 27 12.778 0.722 -16.337 1.00 0.00 C ATOM 0 H MET A 27 9.520 2.552 -16.075 1.00 0.00 H new ATOM 0 HA MET A 27 10.894 1.775 -14.503 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.569 4.739 -14.424 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.346 3.627 -13.315 1.00 0.00 H new ATOM 0 HG2 MET A 27 12.330 3.265 -16.351 1.00 0.00 H new ATOM 0 HG3 MET A 27 13.640 4.020 -15.465 1.00 0.00 H new ATOM 0 HE1 MET A 27 13.304 -0.227 -16.440 1.00 0.00 H new ATOM 0 HE2 MET A 27 11.731 0.533 -16.101 1.00 0.00 H new ATOM 0 HE3 MET A 27 12.844 1.277 -17.273 1.00 0.00 H new ATOM 441 N ASN A 28 9.032 1.914 -12.719 1.00 0.00 N ATOM 442 CA ASN A 28 8.301 1.846 -11.465 1.00 0.00 C ATOM 443 C ASN A 28 8.594 0.510 -10.781 1.00 0.00 C ATOM 444 O ASN A 28 8.799 0.461 -9.569 1.00 0.00 O ATOM 445 CB ASN A 28 6.792 1.935 -11.702 1.00 0.00 C ATOM 446 CG ASN A 28 6.105 2.706 -10.572 1.00 0.00 C ATOM 447 OD1 ASN A 28 6.074 3.925 -10.547 1.00 0.00 O ATOM 448 ND2 ASN A 28 5.558 1.929 -9.642 1.00 0.00 N ATOM 0 H ASN A 28 8.799 1.181 -13.389 1.00 0.00 H new ATOM 0 HA ASN A 28 8.619 2.683 -10.843 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.598 2.429 -12.654 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.371 0.932 -11.771 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.076 2.348 -8.847 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.620 0.914 -9.724 1.00 0.00 H new ATOM 455 N THR A 29 8.606 -0.542 -11.587 1.00 0.00 N ATOM 456 CA THR A 29 8.871 -1.875 -11.074 1.00 0.00 C ATOM 457 C THR A 29 8.235 -2.051 -9.693 1.00 0.00 C ATOM 458 O THR A 29 7.084 -2.471 -9.585 1.00 0.00 O ATOM 459 CB THR A 29 10.385 -2.091 -11.078 1.00 0.00 C ATOM 460 OG1 THR A 29 10.863 -1.186 -12.069 1.00 0.00 O ATOM 461 CG2 THR A 29 10.779 -3.470 -11.612 1.00 0.00 C ATOM 0 H THR A 29 8.436 -0.498 -12.592 1.00 0.00 H new ATOM 0 HA THR A 29 8.418 -2.639 -11.706 1.00 0.00 H new ATOM 0 HB THR A 29 10.771 -1.970 -10.066 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.838 -1.259 -12.136 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.864 -3.571 -11.593 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.332 -4.243 -10.988 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.422 -3.579 -12.636 1.00 0.00 H new TER 469 THR A 29