USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 157 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.263 K(o=-0.26,f=-3.2!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 170:sc= -4.25! (180deg=-4.77!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -84:sc= 1.3 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0233 USER MOD Single : A 15 SER OG : rot 97:sc= -0.517! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -120:sc= -0.0819 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -170:sc= -0.253 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.410 -1.641 17.850 1.00 1.00 N ATOM 2 CA ASP A 1 10.161 -1.467 17.054 1.00 1.00 C ATOM 3 C ASP A 1 9.573 -2.829 16.681 1.00 1.00 C ATOM 4 O ASP A 1 8.423 -3.113 16.952 1.00 1.00 O ATOM 5 CB ASP A 1 10.590 -0.706 15.798 1.00 1.00 C ATOM 6 CG ASP A 1 10.089 0.736 15.880 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.884 0.922 15.921 1.00 1.00 O ATOM 8 OD2 ASP A 1 10.919 1.630 15.902 1.00 1.00 O ATOM 0 H1 ASP A 1 11.798 -0.708 18.096 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.196 -2.168 18.721 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.108 -2.169 17.289 1.00 1.00 H new ATOM 0 HA ASP A 1 9.392 -0.932 17.611 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.676 -0.720 15.704 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.187 -1.192 14.910 1.00 1.00 H new ATOM 14 N PHE A 2 10.350 -3.676 16.063 1.00 1.00 N ATOM 15 CA PHE A 2 9.828 -5.017 15.677 1.00 1.00 C ATOM 16 C PHE A 2 9.009 -5.611 16.827 1.00 1.00 C ATOM 17 O PHE A 2 7.914 -6.098 16.635 1.00 1.00 O ATOM 18 CB PHE A 2 11.071 -5.865 15.407 1.00 1.00 C ATOM 19 CG PHE A 2 10.691 -7.326 15.393 1.00 1.00 C ATOM 20 CD1 PHE A 2 10.144 -7.898 14.237 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.880 -8.109 16.538 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.787 -9.250 14.227 1.00 1.00 C ATOM 23 CE2 PHE A 2 10.522 -9.461 16.529 1.00 1.00 C ATOM 24 CZ PHE A 2 9.975 -10.033 15.373 1.00 1.00 C ATOM 0 H PHE A 2 11.322 -3.498 15.809 1.00 1.00 H new ATOM 0 HA PHE A 2 9.172 -4.973 14.808 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.515 -5.585 14.452 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.823 -5.681 16.174 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.998 -7.295 13.353 1.00 1.00 H new ATOM 0 HD2 PHE A 2 11.303 -7.669 17.429 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.366 -9.691 13.335 1.00 1.00 H new ATOM 0 HE2 PHE A 2 10.667 -10.064 17.413 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.698 -11.077 15.366 1.00 1.00 H new ATOM 34 N LEU A 3 9.529 -5.567 18.024 1.00 1.00 N ATOM 35 CA LEU A 3 8.771 -6.123 19.180 1.00 1.00 C ATOM 36 C LEU A 3 7.492 -5.313 19.385 1.00 1.00 C ATOM 37 O LEU A 3 6.499 -5.810 19.883 1.00 1.00 O ATOM 38 CB LEU A 3 9.705 -5.980 20.382 1.00 1.00 C ATOM 39 CG LEU A 3 10.012 -7.367 20.949 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.498 -7.679 20.766 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.666 -7.392 22.439 1.00 1.00 C ATOM 0 H LEU A 3 10.442 -5.172 18.250 1.00 1.00 H new ATOM 0 HA LEU A 3 8.477 -7.162 19.029 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.628 -5.484 20.083 1.00 1.00 H new ATOM 0 HB3 LEU A 3 9.241 -5.356 21.146 1.00 1.00 H new ATOM 0 HG LEU A 3 9.419 -8.115 20.422 1.00 1.00 H new ATOM 0 HD11 LEU A 3 11.715 -8.668 21.171 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.746 -7.659 19.705 1.00 1.00 H new ATOM 0 HD13 LEU A 3 12.094 -6.933 21.292 1.00 1.00 H new ATOM 0 HD21 LEU A 3 9.884 -8.379 22.847 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.261 -6.644 22.963 1.00 1.00 H new ATOM 0 HD23 LEU A 3 8.607 -7.171 22.570 1.00 1.00 H new ATOM 53 N ASN A 4 7.505 -4.070 18.990 1.00 1.00 N ATOM 54 CA ASN A 4 6.290 -3.225 19.143 1.00 1.00 C ATOM 55 C ASN A 4 5.220 -3.687 18.153 1.00 1.00 C ATOM 56 O ASN A 4 4.044 -3.712 18.458 1.00 1.00 O ATOM 57 CB ASN A 4 6.753 -1.805 18.815 1.00 1.00 C ATOM 58 CG ASN A 4 5.994 -0.801 19.685 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.385 -1.173 20.668 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.005 0.463 19.363 1.00 1.00 N ATOM 0 H ASN A 4 8.307 -3.603 18.567 1.00 1.00 H new ATOM 0 HA ASN A 4 5.856 -3.286 20.141 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.825 -1.713 18.988 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.580 -1.590 17.760 1.00 1.00 H new ATOM 0 HD21 ASN A 4 5.502 1.140 19.937 1.00 1.00 H new ATOM 0 HD22 ASN A 4 6.517 0.775 18.537 1.00 1.00 H new ATOM 67 N SER A 5 5.623 -4.061 16.968 1.00 1.00 N ATOM 68 CA SER A 5 4.632 -4.533 15.961 1.00 1.00 C ATOM 69 C SER A 5 4.070 -5.890 16.384 1.00 1.00 C ATOM 70 O SER A 5 2.876 -6.109 16.369 1.00 1.00 O ATOM 71 CB SER A 5 5.419 -4.658 14.654 1.00 1.00 C ATOM 72 OG SER A 5 4.597 -5.271 13.669 1.00 1.00 O ATOM 0 H SER A 5 6.594 -4.060 16.655 1.00 1.00 H new ATOM 0 HA SER A 5 3.786 -3.853 15.858 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.741 -3.674 14.314 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.320 -5.251 14.813 1.00 1.00 H new ATOM 0 HG SER A 5 5.097 -5.352 12.830 1.00 1.00 H new ATOM 78 N ALA A 6 4.921 -6.800 16.773 1.00 1.00 N ATOM 79 CA ALA A 6 4.426 -8.135 17.207 1.00 1.00 C ATOM 80 C ALA A 6 3.343 -7.957 18.272 1.00 1.00 C ATOM 81 O ALA A 6 2.371 -8.684 18.316 1.00 1.00 O ATOM 82 CB ALA A 6 5.648 -8.842 17.793 1.00 1.00 C ATOM 0 H ALA A 6 5.933 -6.677 16.809 1.00 1.00 H new ATOM 0 HA ALA A 6 3.986 -8.706 16.389 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.363 -9.836 18.136 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.419 -8.930 17.028 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.034 -8.265 18.633 1.00 1.00 H new ATOM 88 N MET A 7 3.505 -6.985 19.126 1.00 1.00 N ATOM 89 CA MET A 7 2.485 -6.742 20.183 1.00 1.00 C ATOM 90 C MET A 7 1.228 -6.137 19.562 1.00 1.00 C ATOM 91 O MET A 7 0.122 -6.563 19.831 1.00 1.00 O ATOM 92 CB MET A 7 3.135 -5.747 21.142 1.00 1.00 C ATOM 93 CG MET A 7 2.889 -6.193 22.583 1.00 1.00 C ATOM 94 SD MET A 7 2.323 -4.781 23.563 1.00 1.00 S ATOM 95 CE MET A 7 0.842 -4.408 22.591 1.00 1.00 C ATOM 0 H MET A 7 4.301 -6.348 19.137 1.00 1.00 H new ATOM 0 HA MET A 7 2.187 -7.660 20.690 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.206 -5.684 20.947 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.723 -4.750 20.983 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.144 -6.988 22.607 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.805 -6.602 23.010 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.235 -3.673 23.120 1.00 1.00 H new ATOM 0 HE2 MET A 7 1.135 -4.006 21.621 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.263 -5.320 22.445 1.00 1.00 H new ATOM 105 N SER A 8 1.390 -5.148 18.727 1.00 1.00 N ATOM 106 CA SER A 8 0.206 -4.515 18.082 1.00 1.00 C ATOM 107 C SER A 8 -0.783 -5.592 17.631 1.00 1.00 C ATOM 108 O SER A 8 -1.967 -5.514 17.897 1.00 1.00 O ATOM 109 CB SER A 8 0.767 -3.764 16.877 1.00 1.00 C ATOM 110 OG SER A 8 0.262 -2.435 16.877 1.00 1.00 O ATOM 0 H SER A 8 2.292 -4.751 18.463 1.00 1.00 H new ATOM 0 HA SER A 8 -0.331 -3.852 18.760 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.856 -3.752 16.916 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.487 -4.272 15.954 1.00 1.00 H new ATOM 0 HG SER A 8 0.621 -1.949 16.106 1.00 1.00 H new ATOM 116 N SER A 9 -0.307 -6.600 16.954 1.00 1.00 N ATOM 117 CA SER A 9 -1.222 -7.683 16.491 1.00 1.00 C ATOM 118 C SER A 9 -2.041 -8.211 17.669 1.00 1.00 C ATOM 119 O SER A 9 -3.132 -8.720 17.504 1.00 1.00 O ATOM 120 CB SER A 9 -0.302 -8.774 15.948 1.00 1.00 C ATOM 121 OG SER A 9 0.334 -9.435 17.034 1.00 1.00 O ATOM 0 H SER A 9 0.674 -6.721 16.701 1.00 1.00 H new ATOM 0 HA SER A 9 -1.929 -7.336 15.737 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.875 -9.489 15.358 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.445 -8.339 15.284 1.00 1.00 H new ATOM 0 HG SER A 9 1.123 -8.924 17.311 1.00 1.00 H new ATOM 127 N LEU A 10 -1.520 -8.093 18.859 1.00 1.00 N ATOM 128 CA LEU A 10 -2.261 -8.586 20.051 1.00 1.00 C ATOM 129 C LEU A 10 -3.124 -7.465 20.637 1.00 1.00 C ATOM 130 O LEU A 10 -4.271 -7.667 20.979 1.00 1.00 O ATOM 131 CB LEU A 10 -1.176 -9.012 21.041 1.00 1.00 C ATOM 132 CG LEU A 10 -1.025 -10.528 21.010 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.169 -10.942 21.871 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.299 -11.181 21.553 1.00 1.00 C ATOM 0 H LEU A 10 -0.611 -7.675 19.056 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.935 -9.408 19.811 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.229 -8.536 20.786 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.437 -8.683 22.047 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.860 -10.854 19.983 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.276 -12.027 21.848 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.076 -10.480 21.482 1.00 1.00 H new ATOM 0 HD13 LEU A 10 0.008 -10.615 22.898 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.190 -12.265 21.530 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.466 -10.854 22.579 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -3.149 -10.889 20.936 1.00 1.00 H new ATOM 146 N TYR A 11 -2.582 -6.284 20.752 1.00 1.00 N ATOM 147 CA TYR A 11 -3.375 -5.153 21.315 1.00 1.00 C ATOM 148 C TYR A 11 -4.424 -4.688 20.305 1.00 1.00 C ATOM 149 O TYR A 11 -5.585 -4.528 20.625 1.00 1.00 O ATOM 150 CB TYR A 11 -2.355 -4.047 21.578 1.00 1.00 C ATOM 151 CG TYR A 11 -2.264 -3.792 23.063 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.139 -4.867 23.951 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.304 -2.482 23.551 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.055 -4.631 25.329 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.219 -2.244 24.928 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.094 -3.319 25.817 1.00 1.00 C ATOM 157 OH TYR A 11 -2.010 -3.086 27.175 1.00 1.00 O ATOM 0 H TYR A 11 -1.626 -6.053 20.481 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.912 -5.435 22.221 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.380 -4.336 21.187 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.649 -3.135 21.059 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.107 -5.878 23.573 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.401 -1.653 22.865 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -1.960 -5.460 26.015 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.250 -1.232 25.304 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.051 -2.122 27.345 1.00 1.00 H new ATOM 167 N SER A 12 -4.022 -4.472 19.086 1.00 1.00 N ATOM 168 CA SER A 12 -4.990 -4.017 18.048 1.00 1.00 C ATOM 169 C SER A 12 -5.898 -5.178 17.634 1.00 1.00 C ATOM 170 O SER A 12 -6.829 -5.009 16.869 1.00 1.00 O ATOM 171 CB SER A 12 -4.122 -3.566 16.873 1.00 1.00 C ATOM 172 OG SER A 12 -4.626 -4.131 15.669 1.00 1.00 O ATOM 0 H SER A 12 -3.062 -4.591 18.761 1.00 1.00 H new ATOM 0 HA SER A 12 -5.639 -3.217 18.404 1.00 1.00 H new ATOM 0 HB2 SER A 12 -4.120 -2.478 16.804 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.089 -3.877 17.029 1.00 1.00 H new ATOM 0 HG SER A 12 -4.071 -3.842 14.915 1.00 1.00 H new ATOM 178 N GLY A 13 -5.633 -6.356 18.128 1.00 1.00 N ATOM 179 CA GLY A 13 -6.474 -7.528 17.760 1.00 1.00 C ATOM 180 C GLY A 13 -7.750 -7.543 18.605 1.00 1.00 C ATOM 181 O GLY A 13 -8.792 -7.980 18.159 1.00 1.00 O ATOM 0 H GLY A 13 -4.868 -6.557 18.772 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.730 -7.484 16.701 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.914 -8.450 17.915 1.00 1.00 H new ATOM 185 N TRP A 14 -7.681 -7.078 19.823 1.00 1.00 N ATOM 186 CA TRP A 14 -8.896 -7.082 20.686 1.00 1.00 C ATOM 187 C TRP A 14 -9.486 -5.675 20.802 1.00 1.00 C ATOM 188 O TRP A 14 -10.681 -5.505 20.949 1.00 1.00 O ATOM 189 CB TRP A 14 -8.418 -7.584 22.051 1.00 1.00 C ATOM 190 CG TRP A 14 -7.656 -6.509 22.758 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.311 -6.476 22.897 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.166 -5.322 23.434 1.00 1.00 C ATOM 193 NE1 TRP A 14 -5.962 -5.344 23.609 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.070 -4.600 23.963 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.459 -4.807 23.635 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.251 -3.409 24.668 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -9.644 -3.608 24.344 1.00 1.00 C ATOM 198 CH2 TRP A 14 -8.542 -2.912 24.859 1.00 1.00 C ATOM 0 H TRP A 14 -6.840 -6.697 20.256 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.684 -7.713 20.274 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.273 -7.891 22.654 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.787 -8.463 21.923 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.622 -7.214 22.514 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.003 -5.089 23.844 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.315 -5.336 23.242 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -6.399 -2.876 25.063 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -10.641 -3.221 24.493 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -8.691 -1.991 25.404 1.00 1.00 H new ATOM 209 N SER A 15 -8.665 -4.664 20.741 1.00 1.00 N ATOM 210 CA SER A 15 -9.192 -3.278 20.852 1.00 1.00 C ATOM 211 C SER A 15 -9.368 -2.661 19.465 1.00 1.00 C ATOM 212 O SER A 15 -10.209 -1.808 19.257 1.00 1.00 O ATOM 213 CB SER A 15 -8.133 -2.510 21.640 1.00 1.00 C ATOM 214 OG SER A 15 -8.773 -1.686 22.606 1.00 1.00 O ATOM 0 H SER A 15 -7.655 -4.738 20.619 1.00 1.00 H new ATOM 0 HA SER A 15 -10.167 -3.251 21.339 1.00 1.00 H new ATOM 0 HB2 SER A 15 -7.453 -3.206 22.132 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.532 -1.900 20.965 1.00 1.00 H new ATOM 0 HG SER A 15 -8.786 -2.146 23.471 1.00 1.00 H new ATOM 220 N SER A 16 -8.574 -3.071 18.514 1.00 1.00 N ATOM 221 CA SER A 16 -8.697 -2.487 17.150 1.00 1.00 C ATOM 222 C SER A 16 -8.620 -0.962 17.243 1.00 1.00 C ATOM 223 O SER A 16 -9.045 -0.250 16.354 1.00 1.00 O ATOM 224 CB SER A 16 -10.072 -2.925 16.649 1.00 1.00 C ATOM 225 OG SER A 16 -10.032 -3.083 15.237 1.00 1.00 O ATOM 0 H SER A 16 -7.850 -3.781 18.622 1.00 1.00 H new ATOM 0 HA SER A 16 -7.904 -2.816 16.479 1.00 1.00 H new ATOM 0 HB2 SER A 16 -10.362 -3.863 17.123 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.824 -2.184 16.922 1.00 1.00 H new ATOM 0 HG SER A 16 -10.913 -3.366 14.914 1.00 1.00 H new ATOM 231 N PHE A 17 -8.084 -0.458 18.321 1.00 1.00 N ATOM 232 CA PHE A 17 -7.980 1.017 18.489 1.00 1.00 C ATOM 233 C PHE A 17 -6.590 1.397 19.004 1.00 1.00 C ATOM 234 O PHE A 17 -5.964 2.316 18.513 1.00 1.00 O ATOM 235 CB PHE A 17 -9.048 1.369 19.524 1.00 1.00 C ATOM 236 CG PHE A 17 -9.127 2.868 19.680 1.00 1.00 C ATOM 237 CD1 PHE A 17 -8.119 3.555 20.368 1.00 1.00 C ATOM 238 CD2 PHE A 17 -10.207 3.574 19.135 1.00 1.00 C ATOM 239 CE1 PHE A 17 -8.193 4.947 20.512 1.00 1.00 C ATOM 240 CE2 PHE A 17 -10.280 4.966 19.279 1.00 1.00 C ATOM 241 CZ PHE A 17 -9.272 5.651 19.968 1.00 1.00 C ATOM 0 H PHE A 17 -7.712 -1.008 19.095 1.00 1.00 H new ATOM 0 HA PHE A 17 -8.126 1.551 17.550 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -10.015 0.974 19.212 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -8.808 0.906 20.481 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -7.285 3.012 20.787 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -10.984 3.045 18.603 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -7.416 5.477 21.044 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -11.113 5.510 18.859 1.00 1.00 H new ATOM 0 HZ PHE A 17 -9.328 6.724 20.079 1.00 1.00 H new ATOM 251 N THR A 18 -6.107 0.698 19.994 1.00 1.00 N ATOM 252 CA THR A 18 -4.760 1.015 20.550 1.00 1.00 C ATOM 253 C THR A 18 -3.773 1.334 19.423 1.00 1.00 C ATOM 254 O THR A 18 -2.900 2.169 19.567 1.00 1.00 O ATOM 255 CB THR A 18 -4.333 -0.254 21.291 1.00 1.00 C ATOM 256 OG1 THR A 18 -4.222 -1.325 20.365 1.00 1.00 O ATOM 257 CG2 THR A 18 -5.376 -0.603 22.355 1.00 1.00 C ATOM 0 H THR A 18 -6.588 -0.081 20.443 1.00 1.00 H new ATOM 0 HA THR A 18 -4.781 1.887 21.203 1.00 1.00 H new ATOM 0 HB THR A 18 -3.369 -0.087 21.772 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.839 -2.042 20.619 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.070 -1.507 22.882 1.00 1.00 H new ATOM 0 HG22 THR A 18 -5.461 0.220 23.065 1.00 1.00 H new ATOM 0 HG23 THR A 18 -6.341 -0.770 21.877 1.00 1.00 H new ATOM 265 N THR A 19 -3.898 0.675 18.303 1.00 1.00 N ATOM 266 CA THR A 19 -2.962 0.942 17.173 1.00 1.00 C ATOM 267 C THR A 19 -2.843 2.447 16.920 1.00 1.00 C ATOM 268 O THR A 19 -1.765 2.966 16.705 1.00 1.00 O ATOM 269 CB THR A 19 -3.588 0.242 15.964 1.00 1.00 C ATOM 270 OG1 THR A 19 -2.811 0.518 14.807 1.00 1.00 O ATOM 271 CG2 THR A 19 -5.014 0.755 15.758 1.00 1.00 C ATOM 0 H THR A 19 -4.607 -0.036 18.121 1.00 1.00 H new ATOM 0 HA THR A 19 -1.956 0.578 17.380 1.00 1.00 H new ATOM 0 HB THR A 19 -3.614 -0.834 16.138 1.00 1.00 H new ATOM 0 HG1 THR A 19 -3.209 0.070 14.031 1.00 1.00 H new ATOM 0 HG21 THR A 19 -5.459 0.256 14.897 1.00 1.00 H new ATOM 0 HG22 THR A 19 -5.608 0.544 16.647 1.00 1.00 H new ATOM 0 HG23 THR A 19 -4.992 1.831 15.583 1.00 1.00 H new ATOM 279 N GLY A 20 -3.939 3.148 16.946 1.00 1.00 N ATOM 280 CA GLY A 20 -3.892 4.618 16.709 1.00 1.00 C ATOM 281 C GLY A 20 -2.755 5.230 17.528 1.00 1.00 C ATOM 282 O GLY A 20 -1.986 6.034 17.038 1.00 1.00 O ATOM 0 H GLY A 20 -4.869 2.767 17.121 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -3.741 4.822 15.649 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -4.842 5.073 16.989 1.00 1.00 H new ATOM 286 N ALA A 21 -2.643 4.857 18.772 1.00 1.00 N ATOM 287 CA ALA A 21 -1.556 5.417 19.625 1.00 1.00 C ATOM 288 C ALA A 21 -0.208 4.806 19.236 1.00 1.00 C ATOM 289 O ALA A 21 0.804 5.477 19.213 1.00 1.00 O ATOM 290 CB ALA A 21 -1.934 5.021 21.052 1.00 1.00 C ATOM 0 H ALA A 21 -3.257 4.188 19.236 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.456 6.497 19.513 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -1.181 5.397 21.745 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -2.905 5.449 21.303 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.986 3.935 21.127 1.00 1.00 H new ATOM 296 N SER A 22 -0.185 3.537 18.934 1.00 1.00 N ATOM 297 CA SER A 22 1.101 2.886 18.549 1.00 1.00 C ATOM 298 C SER A 22 1.620 3.470 17.232 1.00 1.00 C ATOM 299 O SER A 22 2.811 3.569 17.013 1.00 1.00 O ATOM 300 CB SER A 22 0.761 1.406 18.383 1.00 1.00 C ATOM 301 OG SER A 22 -0.427 1.113 19.105 1.00 1.00 O ATOM 0 H SER A 22 -0.999 2.923 18.937 1.00 1.00 H new ATOM 0 HA SER A 22 1.882 3.044 19.293 1.00 1.00 H new ATOM 0 HB2 SER A 22 0.627 1.168 17.328 1.00 1.00 H new ATOM 0 HB3 SER A 22 1.583 0.789 18.747 1.00 1.00 H new ATOM 0 HG SER A 22 -0.562 0.143 19.133 1.00 1.00 H new ATOM 307 N LYS A 23 0.737 3.857 16.355 1.00 1.00 N ATOM 308 CA LYS A 23 1.182 4.433 15.056 1.00 1.00 C ATOM 309 C LYS A 23 0.901 5.937 15.017 1.00 1.00 C ATOM 310 O LYS A 23 1.208 6.603 15.992 1.00 1.00 O ATOM 311 CB LYS A 23 0.355 3.703 13.997 1.00 1.00 C ATOM 312 CG LYS A 23 0.748 4.206 12.605 1.00 1.00 C ATOM 313 CD LYS A 23 1.408 3.072 11.818 1.00 1.00 C ATOM 314 CE LYS A 23 2.762 2.732 12.446 1.00 1.00 C ATOM 315 NZ LYS A 23 3.276 1.584 11.649 1.00 1.00 N ATOM 316 OXT LYS A 23 0.385 6.398 14.012 1.00 1.00 O ATOM 0 H LYS A 23 -0.273 3.799 16.481 1.00 1.00 H new ATOM 0 HA LYS A 23 2.253 4.309 14.894 1.00 1.00 H new ATOM 0 HB2 LYS A 23 0.522 2.628 14.067 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.708 3.873 14.170 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -0.134 4.565 12.075 1.00 1.00 H new ATOM 0 HG3 LYS A 23 1.433 5.049 12.692 1.00 1.00 H new ATOM 0 HD2 LYS A 23 0.764 2.192 11.819 1.00 1.00 H new ATOM 0 HD3 LYS A 23 1.542 3.368 10.778 1.00 1.00 H new ATOM 0 HE2 LYS A 23 3.443 3.582 12.400 1.00 1.00 H new ATOM 0 HE3 LYS A 23 2.654 2.466 13.498 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 4.203 1.292 12.019 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 2.610 0.788 11.717 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 3.375 1.869 10.654 1.00 1.00 H new TER 330 LYS A 23