USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 13 HIS :FLIP no HD1:sc= 0.121 F(o=-0.78,f=0.27) USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= 0.152 X(o=0.2,f=0.27) USER MOD Single : A 1 SER N :NH3+ -100:sc= 0.0576 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -1.25 K(o=-1.3,f=-5.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= -0.274 (180deg=-0.274) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -22.195 9.551 1.288 1.00 10.00 N ATOM 2 CA SER A 1 -21.787 8.540 2.309 1.00 10.00 C ATOM 3 C SER A 1 -20.294 8.217 2.178 1.00 10.00 C ATOM 4 O SER A 1 -19.693 8.430 1.141 1.00 10.00 O ATOM 5 CB SER A 1 -22.628 7.300 2.006 1.00 10.00 C ATOM 6 OG SER A 1 -23.975 7.545 2.384 1.00 10.00 O ATOM 0 H1 SER A 1 -22.241 10.491 1.730 1.00 10.00 H new ATOM 0 H2 SER A 1 -21.498 9.565 0.516 1.00 10.00 H new ATOM 0 H3 SER A 1 -23.130 9.301 0.906 1.00 10.00 H new ATOM 0 HA SER A 1 -21.945 8.902 3.325 1.00 10.00 H new ATOM 0 HB2 SER A 1 -22.574 7.060 0.944 1.00 10.00 H new ATOM 0 HB3 SER A 1 -22.237 6.439 2.548 1.00 10.00 H new ATOM 0 HG SER A 1 -24.518 6.753 2.190 1.00 10.00 H new ATOM 14 N GLY A 2 -19.695 7.699 3.224 1.00 10.00 N ATOM 15 CA GLY A 2 -18.242 7.354 3.170 1.00 10.00 C ATOM 16 C GLY A 2 -18.031 6.113 2.294 1.00 10.00 C ATOM 17 O GLY A 2 -17.038 6.006 1.599 1.00 10.00 O ATOM 0 H GLY A 2 -20.152 7.501 4.114 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -17.675 8.194 2.768 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -17.866 7.168 4.176 1.00 10.00 H new ATOM 21 N ASN A 3 -18.958 5.178 2.327 1.00 10.00 N ATOM 22 CA ASN A 3 -18.837 3.925 1.504 1.00 10.00 C ATOM 23 C ASN A 3 -17.679 3.049 2.009 1.00 10.00 C ATOM 24 O ASN A 3 -16.987 3.394 2.949 1.00 10.00 O ATOM 25 CB ASN A 3 -18.579 4.389 0.062 1.00 10.00 C ATOM 26 CG ASN A 3 -19.278 3.440 -0.917 1.00 10.00 C ATOM 27 OD1 ASN A 3 -20.491 3.368 -0.945 1.00 10.00 O ATOM 28 ND2 ASN A 3 -18.563 2.706 -1.727 1.00 10.00 N ATOM 0 H ASN A 3 -19.803 5.231 2.896 1.00 10.00 H new ATOM 0 HA ASN A 3 -19.740 3.318 1.571 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.948 5.405 -0.075 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -17.508 4.409 -0.138 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -19.023 2.073 -2.382 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -17.545 2.765 -1.705 1.00 10.00 H new ATOM 35 N TYR A 4 -17.471 1.915 1.385 1.00 10.00 N ATOM 36 CA TYR A 4 -16.363 1.002 1.816 1.00 10.00 C ATOM 37 C TYR A 4 -15.122 1.167 0.920 1.00 10.00 C ATOM 38 O TYR A 4 -14.136 0.476 1.094 1.00 10.00 O ATOM 39 CB TYR A 4 -16.938 -0.420 1.702 1.00 10.00 C ATOM 40 CG TYR A 4 -17.217 -0.776 0.253 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.181 -1.242 -0.566 1.00 10.00 C ATOM 42 CD2 TYR A 4 -18.512 -0.645 -0.266 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.439 -1.577 -1.900 1.00 10.00 C ATOM 44 CE2 TYR A 4 -18.769 -0.980 -1.600 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.732 -1.445 -2.418 1.00 10.00 C ATOM 46 OH TYR A 4 -17.984 -1.775 -3.733 1.00 10.00 O ATOM 0 H TYR A 4 -18.021 1.581 0.594 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.033 1.226 2.830 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -16.235 -1.136 2.128 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.858 -0.492 2.282 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.182 -1.343 -0.168 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -19.312 -0.285 0.364 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -15.639 -1.938 -2.530 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -19.768 -0.880 -1.999 1.00 10.00 H new ATOM 0 HH TYR A 4 -18.932 -1.626 -3.932 1.00 10.00 H new ATOM 56 N VAL A 5 -15.158 2.072 -0.031 1.00 10.00 N ATOM 57 CA VAL A 5 -13.969 2.269 -0.926 1.00 10.00 C ATOM 58 C VAL A 5 -12.762 2.762 -0.111 1.00 10.00 C ATOM 59 O VAL A 5 -11.659 2.282 -0.294 1.00 10.00 O ATOM 60 CB VAL A 5 -14.402 3.305 -1.979 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.788 4.630 -1.308 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.247 3.551 -2.955 1.00 10.00 C ATOM 0 H VAL A 5 -15.954 2.680 -0.226 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.658 1.339 -1.403 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.268 2.917 -2.514 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.091 5.349 -2.069 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.615 4.461 -0.619 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.932 5.022 -0.759 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.552 4.284 -3.702 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -12.382 3.927 -2.408 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.984 2.616 -3.451 1.00 10.00 H new ATOM 72 N LEU A 6 -12.958 3.692 0.800 1.00 10.00 N ATOM 73 CA LEU A 6 -11.810 4.178 1.630 1.00 10.00 C ATOM 74 C LEU A 6 -11.244 3.010 2.449 1.00 10.00 C ATOM 75 O LEU A 6 -10.059 2.946 2.716 1.00 10.00 O ATOM 76 CB LEU A 6 -12.377 5.281 2.541 1.00 10.00 C ATOM 77 CG LEU A 6 -13.434 4.706 3.493 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.828 4.527 4.886 1.00 10.00 C ATOM 79 CD2 LEU A 6 -14.621 5.669 3.577 1.00 10.00 C ATOM 0 H LEU A 6 -13.857 4.130 1.001 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.995 4.570 1.022 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -11.570 5.735 3.116 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.819 6.071 1.933 1.00 10.00 H new ATOM 0 HG LEU A 6 -13.771 3.740 3.117 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -13.581 4.119 5.560 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -11.982 3.842 4.829 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.489 5.492 5.262 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -15.373 5.262 4.253 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -14.281 6.634 3.952 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -15.056 5.798 2.586 1.00 10.00 H new ATOM 91 N ASP A 7 -12.084 2.070 2.811 1.00 10.00 N ATOM 92 CA ASP A 7 -11.606 0.880 3.570 1.00 10.00 C ATOM 93 C ASP A 7 -10.826 -0.033 2.619 1.00 10.00 C ATOM 94 O ASP A 7 -9.877 -0.680 3.009 1.00 10.00 O ATOM 95 CB ASP A 7 -12.881 0.186 4.066 1.00 10.00 C ATOM 96 CG ASP A 7 -13.031 0.403 5.572 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.389 1.504 5.959 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.787 -0.533 6.313 1.00 10.00 O ATOM 0 H ASP A 7 -13.084 2.079 2.611 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.946 1.137 4.399 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.751 0.584 3.543 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.836 -0.880 3.845 1.00 10.00 H new ATOM 103 N LEU A 8 -11.221 -0.069 1.367 1.00 10.00 N ATOM 104 CA LEU A 8 -10.512 -0.918 0.358 1.00 10.00 C ATOM 105 C LEU A 8 -9.168 -0.289 -0.030 1.00 10.00 C ATOM 106 O LEU A 8 -8.237 -0.985 -0.389 1.00 10.00 O ATOM 107 CB LEU A 8 -11.452 -0.967 -0.848 1.00 10.00 C ATOM 108 CG LEU A 8 -11.783 -2.427 -1.167 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.196 -2.748 -0.680 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.701 -2.652 -2.679 1.00 10.00 C ATOM 0 H LEU A 8 -12.012 0.459 0.999 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.289 -1.913 0.745 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.366 -0.412 -0.635 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.983 -0.491 -1.709 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.068 -3.079 -0.664 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.432 -3.788 -0.907 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.254 -2.590 0.397 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -13.911 -2.096 -1.182 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -11.937 -3.692 -2.905 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.414 -2.000 -3.183 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.693 -2.425 -3.027 1.00 10.00 H new ATOM 122 N ILE A 9 -9.056 1.020 0.053 1.00 10.00 N ATOM 123 CA ILE A 9 -7.760 1.695 -0.292 1.00 10.00 C ATOM 124 C ILE A 9 -6.612 1.040 0.492 1.00 10.00 C ATOM 125 O ILE A 9 -5.482 1.004 0.044 1.00 10.00 O ATOM 126 CB ILE A 9 -7.940 3.162 0.129 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.918 3.860 -0.828 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.589 3.888 0.098 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.264 4.067 -2.199 1.00 10.00 C ATOM 0 H ILE A 9 -9.805 1.648 0.344 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.516 1.613 -1.351 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.339 3.192 1.143 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.822 3.261 -0.936 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.220 4.821 -0.413 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.727 4.927 0.398 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.898 3.401 0.786 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.180 3.853 -0.912 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.968 4.563 -2.867 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -7.373 4.685 -2.088 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.985 3.101 -2.619 1.00 10.00 H new ATOM 141 N TYR A 10 -6.912 0.512 1.656 1.00 10.00 N ATOM 142 CA TYR A 10 -5.868 -0.167 2.489 1.00 10.00 C ATOM 143 C TYR A 10 -5.188 -1.288 1.679 1.00 10.00 C ATOM 144 O TYR A 10 -3.985 -1.462 1.738 1.00 10.00 O ATOM 145 CB TYR A 10 -6.638 -0.721 3.712 1.00 10.00 C ATOM 146 CG TYR A 10 -6.766 -2.235 3.655 1.00 10.00 C ATOM 147 CD1 TYR A 10 -7.850 -2.829 2.991 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.803 -3.041 4.273 1.00 10.00 C ATOM 149 CE1 TYR A 10 -7.965 -4.223 2.946 1.00 10.00 C ATOM 150 CE2 TYR A 10 -5.919 -4.436 4.227 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.000 -5.027 3.563 1.00 10.00 C ATOM 152 OH TYR A 10 -7.115 -6.403 3.517 1.00 10.00 O ATOM 0 H TYR A 10 -7.845 0.523 2.068 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.068 0.505 2.799 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.122 -0.433 4.628 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.631 -0.273 3.751 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.596 -2.210 2.514 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.969 -2.586 4.786 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.800 -4.679 2.434 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.174 -5.056 4.704 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.362 -6.810 3.993 1.00 10.00 H new ATOM 162 N SER A 11 -5.953 -2.032 0.915 1.00 10.00 N ATOM 163 CA SER A 11 -5.362 -3.129 0.087 1.00 10.00 C ATOM 164 C SER A 11 -4.599 -2.515 -1.093 1.00 10.00 C ATOM 165 O SER A 11 -3.517 -2.950 -1.441 1.00 10.00 O ATOM 166 CB SER A 11 -6.558 -3.957 -0.394 1.00 10.00 C ATOM 167 OG SER A 11 -6.109 -5.238 -0.827 1.00 10.00 O ATOM 0 H SER A 11 -6.964 -1.925 0.830 1.00 10.00 H new ATOM 0 HA SER A 11 -4.655 -3.748 0.640 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.284 -4.068 0.412 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.064 -3.443 -1.211 1.00 10.00 H new ATOM 0 HG SER A 11 -6.875 -5.767 -1.133 1.00 10.00 H new ATOM 173 N LEU A 12 -5.152 -1.485 -1.690 1.00 10.00 N ATOM 174 CA LEU A 12 -4.461 -0.808 -2.830 1.00 10.00 C ATOM 175 C LEU A 12 -3.129 -0.227 -2.346 1.00 10.00 C ATOM 176 O LEU A 12 -2.121 -0.303 -3.022 1.00 10.00 O ATOM 177 CB LEU A 12 -5.413 0.317 -3.266 1.00 10.00 C ATOM 178 CG LEU A 12 -5.492 0.383 -4.796 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.092 0.586 -5.383 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.090 -0.919 -5.338 1.00 10.00 C ATOM 0 H LEU A 12 -6.055 -1.084 -1.435 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.242 -1.489 -3.652 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.406 0.144 -2.851 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.064 1.271 -2.871 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.126 1.222 -5.083 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.156 0.632 -6.470 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.670 1.517 -5.005 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.451 -0.247 -5.092 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.145 -0.869 -6.425 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.460 -1.759 -5.045 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.091 -1.057 -4.930 1.00 10.00 H new ATOM 192 N HIS A 13 -3.128 0.341 -1.167 1.00 10.00 N ATOM 193 CA HIS A 13 -1.874 0.925 -0.606 1.00 10.00 C ATOM 194 C HIS A 13 -0.865 -0.185 -0.296 1.00 10.00 C ATOM 195 O HIS A 13 0.326 -0.008 -0.465 1.00 10.00 O ATOM 196 CB HIS A 13 -2.299 1.643 0.678 1.00 10.00 C ATOM 197 CG HIS A 13 -1.374 2.802 0.927 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.178 2.891 1.592 1.00 10.00 N flip ATOM 199 CD2 HIS A 13 -1.641 4.076 0.453 1.00 10.00 C flip ATOM 200 CE1 HIS A 13 0.294 4.199 1.534 1.00 10.00 C flip ATOM 201 NE2 HIS A 13 -0.625 4.871 0.837 1.00 10.00 N flip ATOM 0 H HIS A 13 -3.948 0.425 -0.566 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.391 1.606 -1.306 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.327 1.995 0.588 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.271 0.953 1.521 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.506 4.376 -0.120 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.207 4.587 1.961 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.565 5.866 0.622 1.00 10.00 H new ATOM 209 N LYS A 14 -1.331 -1.331 0.147 1.00 10.00 N ATOM 210 CA LYS A 14 -0.394 -2.458 0.454 1.00 10.00 C ATOM 211 C LYS A 14 0.394 -2.836 -0.801 1.00 10.00 C ATOM 212 O LYS A 14 1.557 -3.185 -0.733 1.00 10.00 O ATOM 213 CB LYS A 14 -1.282 -3.623 0.904 1.00 10.00 C ATOM 214 CG LYS A 14 -0.706 -4.248 2.178 1.00 10.00 C ATOM 215 CD LYS A 14 0.546 -5.067 1.836 1.00 10.00 C ATOM 216 CE LYS A 14 1.770 -4.456 2.529 1.00 10.00 C ATOM 217 NZ LYS A 14 1.921 -5.210 3.808 1.00 10.00 N ATOM 0 H LYS A 14 -2.318 -1.533 0.308 1.00 10.00 H new ATOM 0 HA LYS A 14 0.331 -2.190 1.223 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.297 -3.270 1.087 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.343 -4.373 0.115 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.456 -3.467 2.896 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.452 -4.887 2.650 1.00 10.00 H new ATOM 0 HD2 LYS A 14 0.414 -6.101 2.155 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.698 -5.083 0.757 1.00 10.00 H new ATOM 0 HE2 LYS A 14 2.661 -4.553 1.909 1.00 10.00 H new ATOM 0 HE3 LYS A 14 1.625 -3.392 2.715 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 2.741 -4.843 4.333 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 1.062 -5.094 4.383 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 2.066 -6.219 3.601 1.00 10.00 H new ATOM 231 N GLN A 15 -0.230 -2.749 -1.948 1.00 10.00 N ATOM 232 CA GLN A 15 0.481 -3.080 -3.224 1.00 10.00 C ATOM 233 C GLN A 15 1.606 -2.068 -3.447 1.00 10.00 C ATOM 234 O GLN A 15 2.722 -2.422 -3.779 1.00 10.00 O ATOM 235 CB GLN A 15 -0.576 -2.968 -4.325 1.00 10.00 C ATOM 236 CG GLN A 15 -1.544 -4.152 -4.233 1.00 10.00 C ATOM 237 CD GLN A 15 -2.693 -3.951 -5.222 1.00 10.00 C ATOM 238 OE1 GLN A 15 -3.644 -3.255 -4.930 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.646 -4.532 -6.392 1.00 10.00 N ATOM 0 H GLN A 15 -1.203 -2.463 -2.058 1.00 10.00 H new ATOM 0 HA GLN A 15 0.928 -4.074 -3.210 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.122 -2.030 -4.224 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.096 -2.953 -5.303 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.020 -5.082 -4.453 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -1.934 -4.238 -3.219 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.848 -5.117 -6.639 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.407 -4.400 -7.058 1.00 10.00 H new ATOM 248 N ILE A 16 1.316 -0.811 -3.233 1.00 10.00 N ATOM 249 CA ILE A 16 2.359 0.250 -3.392 1.00 10.00 C ATOM 250 C ILE A 16 3.414 0.079 -2.295 1.00 10.00 C ATOM 251 O ILE A 16 4.597 0.258 -2.518 1.00 10.00 O ATOM 252 CB ILE A 16 1.608 1.580 -3.229 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.599 1.746 -4.371 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.601 2.747 -3.259 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.614 2.534 -3.873 1.00 10.00 C ATOM 0 H ILE A 16 0.396 -0.470 -2.953 1.00 10.00 H new ATOM 0 HA ILE A 16 2.873 0.203 -4.352 1.00 10.00 H new ATOM 0 HB ILE A 16 1.083 1.576 -2.274 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.064 2.266 -5.208 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.285 0.769 -4.737 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.061 3.687 -3.143 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.317 2.637 -2.445 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.132 2.749 -4.211 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.330 2.651 -4.686 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.084 1.996 -3.050 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.293 3.517 -3.528 1.00 10.00 H new ATOM 267 N ASN A 17 2.982 -0.285 -1.115 1.00 10.00 N ATOM 268 CA ASN A 17 3.933 -0.495 0.018 1.00 10.00 C ATOM 269 C ASN A 17 4.788 -1.742 -0.237 1.00 10.00 C ATOM 270 O ASN A 17 5.937 -1.790 0.146 1.00 10.00 O ATOM 271 CB ASN A 17 3.052 -0.692 1.256 1.00 10.00 C ATOM 272 CG ASN A 17 3.230 0.500 2.200 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.313 0.591 2.923 1.00 10.00 O flip ATOM 274 ND2 ASN A 17 2.377 1.359 2.279 1.00 10.00 N flip ATOM 0 H ASN A 17 2.001 -0.447 -0.886 1.00 10.00 H new ATOM 0 HA ASN A 17 4.618 0.344 0.140 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.007 -0.784 0.961 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.322 -1.617 1.765 1.00 10.00 H new ATOM 0 HD21 ASN A 17 1.530 1.290 1.715 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.507 2.150 2.909 1.00 10.00 H new ATOM 281 N ARG A 18 4.239 -2.744 -0.888 1.00 10.00 N ATOM 282 CA ARG A 18 5.034 -3.981 -1.178 1.00 10.00 C ATOM 283 C ARG A 18 6.277 -3.615 -1.997 1.00 10.00 C ATOM 284 O ARG A 18 7.390 -3.942 -1.629 1.00 10.00 O ATOM 285 CB ARG A 18 4.104 -4.886 -1.994 1.00 10.00 C ATOM 286 CG ARG A 18 3.318 -5.803 -1.053 1.00 10.00 C ATOM 287 CD ARG A 18 2.293 -6.605 -1.862 1.00 10.00 C ATOM 288 NE ARG A 18 2.959 -7.908 -2.155 1.00 10.00 N ATOM 289 CZ ARG A 18 2.246 -8.998 -2.249 1.00 10.00 C ATOM 290 NH1 ARG A 18 1.818 -9.591 -1.167 1.00 10.00 N ATOM 291 NH2 ARG A 18 1.963 -9.491 -3.426 1.00 10.00 N ATOM 0 H ARG A 18 3.278 -2.757 -1.229 1.00 10.00 H new ATOM 0 HA ARG A 18 5.374 -4.475 -0.268 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.417 -4.280 -2.584 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.686 -5.483 -2.696 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.998 -6.479 -0.535 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.813 -5.212 -0.289 1.00 10.00 H new ATOM 0 HD2 ARG A 18 1.373 -6.752 -1.297 1.00 10.00 H new ATOM 0 HD3 ARG A 18 2.023 -6.085 -2.781 1.00 10.00 H new ATOM 0 HE ARG A 18 3.970 -7.947 -2.282 1.00 10.00 H new ATOM 0 HH11 ARG A 18 2.041 -9.203 -0.250 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.261 -10.442 -1.238 1.00 10.00 H new ATOM 0 HH21 ARG A 18 2.299 -9.024 -4.269 1.00 10.00 H new ATOM 0 HH22 ARG A 18 1.406 -10.342 -3.502 1.00 10.00 H new ATOM 305 N GLY A 19 6.092 -2.920 -3.095 1.00 10.00 N ATOM 306 CA GLY A 19 7.258 -2.510 -3.933 1.00 10.00 C ATOM 307 C GLY A 19 8.112 -1.512 -3.146 1.00 10.00 C ATOM 308 O GLY A 19 9.326 -1.576 -3.160 1.00 10.00 O ATOM 0 H GLY A 19 5.182 -2.620 -3.445 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.852 -3.383 -4.204 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.913 -2.059 -4.863 1.00 10.00 H new ATOM 312 N LEU A 20 7.479 -0.597 -2.448 1.00 10.00 N ATOM 313 CA LEU A 20 8.241 0.407 -1.640 1.00 10.00 C ATOM 314 C LEU A 20 9.069 -0.305 -0.563 1.00 10.00 C ATOM 315 O LEU A 20 10.218 0.022 -0.333 1.00 10.00 O ATOM 316 CB LEU A 20 7.165 1.300 -1.006 1.00 10.00 C ATOM 317 CG LEU A 20 7.796 2.238 0.030 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.876 3.095 -0.633 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.713 3.148 0.615 1.00 10.00 C ATOM 0 H LEU A 20 6.464 -0.503 -2.404 1.00 10.00 H new ATOM 0 HA LEU A 20 8.942 0.986 -2.242 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.665 1.884 -1.779 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.403 0.682 -0.531 1.00 10.00 H new ATOM 0 HG LEU A 20 8.248 1.644 0.825 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.320 3.759 0.109 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.648 2.449 -1.050 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.430 3.689 -1.431 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.158 3.816 1.352 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.262 3.737 -0.184 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.946 2.539 1.094 1.00 10.00 H new ATOM 331 N LYS A 21 8.488 -1.282 0.085 1.00 10.00 N ATOM 332 CA LYS A 21 9.220 -2.042 1.148 1.00 10.00 C ATOM 333 C LYS A 21 10.451 -2.731 0.551 1.00 10.00 C ATOM 334 O LYS A 21 11.491 -2.802 1.174 1.00 10.00 O ATOM 335 CB LYS A 21 8.213 -3.076 1.666 1.00 10.00 C ATOM 336 CG LYS A 21 8.823 -3.858 2.834 1.00 10.00 C ATOM 337 CD LYS A 21 9.147 -5.285 2.384 1.00 10.00 C ATOM 338 CE LYS A 21 10.459 -5.741 3.032 1.00 10.00 C ATOM 339 NZ LYS A 21 10.383 -7.229 3.069 1.00 10.00 N ATOM 0 H LYS A 21 7.529 -1.590 -0.077 1.00 10.00 H new ATOM 0 HA LYS A 21 9.579 -1.394 1.948 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.299 -2.577 1.989 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.936 -3.760 0.864 1.00 10.00 H new ATOM 0 HG2 LYS A 21 9.728 -3.362 3.183 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.127 -3.880 3.673 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.337 -5.959 2.665 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.233 -5.324 1.298 1.00 10.00 H new ATOM 0 HE2 LYS A 21 11.320 -5.405 2.454 1.00 10.00 H new ATOM 0 HE3 LYS A 21 10.567 -5.328 4.035 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 11.249 -7.610 3.501 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 9.558 -7.521 3.632 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 10.289 -7.596 2.100 1.00 10.00 H new ATOM 353 N LYS A 22 10.340 -3.221 -0.656 1.00 10.00 N ATOM 354 CA LYS A 22 11.504 -3.894 -1.316 1.00 10.00 C ATOM 355 C LYS A 22 12.600 -2.863 -1.612 1.00 10.00 C ATOM 356 O LYS A 22 13.777 -3.141 -1.483 1.00 10.00 O ATOM 357 CB LYS A 22 10.940 -4.483 -2.614 1.00 10.00 C ATOM 358 CG LYS A 22 12.041 -5.240 -3.366 1.00 10.00 C ATOM 359 CD LYS A 22 12.338 -4.528 -4.688 1.00 10.00 C ATOM 360 CE LYS A 22 12.993 -5.508 -5.665 1.00 10.00 C ATOM 361 NZ LYS A 22 14.043 -4.715 -6.369 1.00 10.00 N ATOM 0 H LYS A 22 9.490 -3.185 -1.218 1.00 10.00 H new ATOM 0 HA LYS A 22 11.954 -4.665 -0.690 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.113 -5.156 -2.389 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.541 -3.686 -3.242 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.944 -5.290 -2.757 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.727 -6.266 -3.556 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.416 -4.135 -5.116 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.997 -3.677 -4.514 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.428 -6.358 -5.138 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.264 -5.909 -6.369 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 14.535 -5.322 -7.055 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 13.600 -3.917 -6.868 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 14.728 -4.352 -5.675 1.00 10.00 H new ATOM 375 N ILE A 23 12.214 -1.671 -1.996 1.00 10.00 N ATOM 376 CA ILE A 23 13.223 -0.604 -2.289 1.00 10.00 C ATOM 377 C ILE A 23 13.939 -0.209 -0.992 1.00 10.00 C ATOM 378 O ILE A 23 15.150 -0.112 -0.944 1.00 10.00 O ATOM 379 CB ILE A 23 12.418 0.577 -2.854 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.832 0.198 -4.224 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.327 1.801 -3.007 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.960 -0.117 -5.214 1.00 10.00 C ATOM 0 H ILE A 23 11.241 -1.390 -2.120 1.00 10.00 H new ATOM 0 HA ILE A 23 13.987 -0.932 -2.994 1.00 10.00 H new ATOM 0 HB ILE A 23 11.606 0.815 -2.167 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.177 -0.667 -4.121 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.221 1.016 -4.606 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.750 2.635 -3.408 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.734 2.076 -2.034 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.144 1.564 -3.688 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.532 -0.384 -6.180 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.598 0.759 -5.329 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.553 -0.950 -4.837 1.00 10.00 H new ATOM 394 N VAL A 24 13.194 -0.004 0.063 1.00 10.00 N ATOM 395 CA VAL A 24 13.821 0.362 1.372 1.00 10.00 C ATOM 396 C VAL A 24 14.554 -0.858 1.949 1.00 10.00 C ATOM 397 O VAL A 24 15.513 -0.728 2.687 1.00 10.00 O ATOM 398 CB VAL A 24 12.656 0.781 2.281 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.181 1.084 3.689 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.984 2.037 1.714 1.00 10.00 C ATOM 0 H VAL A 24 12.176 -0.074 0.076 1.00 10.00 H new ATOM 0 HA VAL A 24 14.553 1.163 1.275 1.00 10.00 H new ATOM 0 HB VAL A 24 11.932 -0.032 2.328 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.351 1.381 4.331 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.656 0.193 4.100 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.909 1.894 3.639 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.158 2.331 2.361 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.711 2.847 1.663 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.604 1.827 0.714 1.00 10.00 H new ATOM 410 N LEU A 25 14.106 -2.041 1.609 1.00 10.00 N ATOM 411 CA LEU A 25 14.760 -3.285 2.116 1.00 10.00 C ATOM 412 C LEU A 25 16.133 -3.473 1.450 1.00 10.00 C ATOM 413 O LEU A 25 17.111 -3.768 2.110 1.00 10.00 O ATOM 414 CB LEU A 25 13.797 -4.418 1.730 1.00 10.00 C ATOM 415 CG LEU A 25 14.493 -5.779 1.834 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.895 -6.045 3.287 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.537 -6.877 1.364 1.00 10.00 C ATOM 0 H LEU A 25 13.307 -2.199 0.995 1.00 10.00 H new ATOM 0 HA LEU A 25 14.940 -3.256 3.191 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.925 -4.399 2.383 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.437 -4.265 0.713 1.00 10.00 H new ATOM 0 HG LEU A 25 15.385 -5.776 1.207 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.390 -7.014 3.356 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.577 -5.265 3.625 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.005 -6.046 3.916 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.031 -7.846 1.438 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.645 -6.876 1.991 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.252 -6.693 0.328 1.00 10.00 H new ATOM 429 N GLY A 26 16.213 -3.305 0.150 1.00 10.00 N ATOM 430 CA GLY A 26 17.523 -3.478 -0.546 1.00 10.00 C ATOM 431 C GLY A 26 17.469 -2.832 -1.934 1.00 10.00 C ATOM 432 O GLY A 26 17.044 -3.447 -2.895 1.00 10.00 O ATOM 0 H GLY A 26 15.430 -3.057 -0.454 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.320 -3.025 0.044 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.758 -4.538 -0.638 1.00 10.00 H new ATOM 436 N TRP A 27 17.902 -1.599 -2.045 1.00 10.00 N ATOM 437 CA TRP A 27 17.886 -0.907 -3.369 1.00 10.00 C ATOM 438 C TRP A 27 19.007 0.138 -3.437 1.00 10.00 C ATOM 439 O TRP A 27 18.871 1.238 -2.931 1.00 10.00 O ATOM 440 CB TRP A 27 16.512 -0.234 -3.451 1.00 10.00 C ATOM 441 CG TRP A 27 16.241 0.193 -4.858 1.00 10.00 C ATOM 442 CD1 TRP A 27 16.002 1.467 -5.250 1.00 10.00 C ATOM 443 CD2 TRP A 27 16.177 -0.624 -6.063 1.00 10.00 C ATOM 444 NE1 TRP A 27 15.792 1.482 -6.617 1.00 10.00 N ATOM 445 CE2 TRP A 27 15.891 0.217 -7.164 1.00 10.00 C ATOM 446 CE3 TRP A 27 16.338 -1.999 -6.303 1.00 10.00 C ATOM 447 CZ2 TRP A 27 15.768 -0.289 -8.458 1.00 10.00 C ATOM 448 CZ3 TRP A 27 16.216 -2.513 -7.605 1.00 10.00 C ATOM 449 CH2 TRP A 27 15.931 -1.658 -8.680 1.00 10.00 C ATOM 0 H TRP A 27 18.267 -1.042 -1.272 1.00 10.00 H new ATOM 0 HA TRP A 27 18.049 -1.597 -4.197 1.00 10.00 H new ATOM 0 HB2 TRP A 27 15.738 -0.924 -3.115 1.00 10.00 H new ATOM 0 HB3 TRP A 27 16.479 0.629 -2.786 1.00 10.00 H new ATOM 0 HD1 TRP A 27 15.979 2.330 -4.601 1.00 10.00 H new ATOM 0 HE1 TRP A 27 15.589 2.324 -7.156 1.00 10.00 H new ATOM 0 HE3 TRP A 27 16.557 -2.665 -5.482 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 15.548 0.373 -9.282 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 16.342 -3.571 -7.779 1.00 10.00 H new ATOM 0 HH2 TRP A 27 15.838 -2.058 -9.679 1.00 10.00 H new ATOM 460 N ALA A 28 20.112 -0.205 -4.061 1.00 10.00 N ATOM 461 CA ALA A 28 21.266 0.748 -4.180 1.00 10.00 C ATOM 462 C ALA A 28 21.705 1.247 -2.788 1.00 10.00 C ATOM 463 O ALA A 28 21.638 2.443 -2.545 1.00 10.00 O ATOM 464 CB ALA A 28 20.747 1.899 -5.055 1.00 10.00 C ATOM 465 OXT ALA A 28 22.107 0.417 -1.989 1.00 10.00 O ATOM 0 H ALA A 28 20.265 -1.114 -4.497 1.00 10.00 H new ATOM 0 HA ALA A 28 22.146 0.279 -4.621 1.00 10.00 H new ATOM 0 HB1 ALA A 28 21.536 2.639 -5.188 1.00 10.00 H new ATOM 0 HB2 ALA A 28 20.447 1.510 -6.028 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.890 2.366 -4.571 1.00 10.00 H new TER 471 ALA A 28