USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0.281 K(o=0.28,f=-3.9!) 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 13 HIS : no HD1:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.188 K(o=-0.19,f=-0.77) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.793 4.034 10.646 1.00 10.00 N ATOM 2 CA SER A 1 -17.565 4.783 9.608 1.00 10.00 C ATOM 3 C SER A 1 -16.616 5.613 8.736 1.00 10.00 C ATOM 4 O SER A 1 -15.960 6.523 9.210 1.00 10.00 O ATOM 5 CB SER A 1 -18.512 5.695 10.391 1.00 10.00 C ATOM 6 OG SER A 1 -19.496 4.902 11.042 1.00 10.00 O ATOM 0 H1 SER A 1 -17.448 3.476 11.230 1.00 10.00 H new ATOM 0 H2 SER A 1 -16.114 3.397 10.182 1.00 10.00 H new ATOM 0 H3 SER A 1 -16.279 4.707 11.249 1.00 10.00 H new ATOM 0 HA SER A 1 -18.107 4.115 8.939 1.00 10.00 H new ATOM 0 HB2 SER A 1 -17.953 6.276 11.125 1.00 10.00 H new ATOM 0 HB3 SER A 1 -18.989 6.407 9.718 1.00 10.00 H new ATOM 0 HG SER A 1 -20.103 5.483 11.546 1.00 10.00 H new ATOM 14 N GLY A 2 -16.538 5.301 7.467 1.00 10.00 N ATOM 15 CA GLY A 2 -15.631 6.065 6.556 1.00 10.00 C ATOM 16 C GLY A 2 -15.816 5.585 5.114 1.00 10.00 C ATOM 17 O GLY A 2 -14.873 5.164 4.471 1.00 10.00 O ATOM 0 H GLY A 2 -17.064 4.549 7.022 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -15.847 7.131 6.624 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -14.594 5.929 6.863 1.00 10.00 H new ATOM 21 N ASN A 3 -17.029 5.649 4.605 1.00 10.00 N ATOM 22 CA ASN A 3 -17.304 5.202 3.198 1.00 10.00 C ATOM 23 C ASN A 3 -16.890 3.734 2.994 1.00 10.00 C ATOM 24 O ASN A 3 -16.612 3.022 3.941 1.00 10.00 O ATOM 25 CB ASN A 3 -16.471 6.134 2.307 1.00 10.00 C ATOM 26 CG ASN A 3 -17.209 6.378 0.988 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.074 5.611 0.054 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.992 7.415 0.871 1.00 10.00 N ATOM 0 H ASN A 3 -17.845 5.995 5.109 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.366 5.254 2.959 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -16.295 7.081 2.818 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -15.494 5.691 2.112 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.490 7.582 -0.003 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -18.106 8.059 1.654 1.00 10.00 H new ATOM 35 N TYR A 4 -16.852 3.280 1.764 1.00 10.00 N ATOM 36 CA TYR A 4 -16.459 1.864 1.494 1.00 10.00 C ATOM 37 C TYR A 4 -15.121 1.817 0.747 1.00 10.00 C ATOM 38 O TYR A 4 -14.203 1.131 1.155 1.00 10.00 O ATOM 39 CB TYR A 4 -17.587 1.294 0.626 1.00 10.00 C ATOM 40 CG TYR A 4 -17.450 -0.209 0.537 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.480 -0.987 1.701 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.295 -0.824 -0.712 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.355 -2.377 1.617 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.171 -2.216 -0.795 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.200 -2.992 0.369 1.00 10.00 C ATOM 46 OH TYR A 4 -17.078 -4.365 0.287 1.00 10.00 O ATOM 0 H TYR A 4 -17.077 3.831 0.936 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.327 1.291 2.412 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.555 1.556 1.052 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.549 1.732 -0.371 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.600 -0.513 2.664 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.271 -0.225 -1.610 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.378 -2.976 2.515 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -17.053 -2.691 -1.758 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.979 -4.629 -0.652 1.00 10.00 H new ATOM 56 N VAL A 5 -15.003 2.541 -0.345 1.00 10.00 N ATOM 57 CA VAL A 5 -13.717 2.534 -1.119 1.00 10.00 C ATOM 58 C VAL A 5 -12.552 2.971 -0.220 1.00 10.00 C ATOM 59 O VAL A 5 -11.469 2.427 -0.305 1.00 10.00 O ATOM 60 CB VAL A 5 -13.909 3.515 -2.291 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.075 3.051 -3.168 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.199 4.926 -1.764 1.00 10.00 C ATOM 0 H VAL A 5 -15.738 3.133 -0.732 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.477 1.536 -1.486 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.993 3.537 -2.881 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.207 3.748 -3.996 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.862 2.057 -3.561 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.987 3.018 -2.573 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.332 5.608 -2.604 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.108 4.910 -1.162 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.364 5.264 -1.151 1.00 10.00 H new ATOM 72 N LEU A 6 -12.770 3.932 0.654 1.00 10.00 N ATOM 73 CA LEU A 6 -11.673 4.379 1.573 1.00 10.00 C ATOM 74 C LEU A 6 -11.152 3.172 2.355 1.00 10.00 C ATOM 75 O LEU A 6 -9.963 3.016 2.558 1.00 10.00 O ATOM 76 CB LEU A 6 -12.316 5.401 2.518 1.00 10.00 C ATOM 77 CG LEU A 6 -11.357 6.574 2.744 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.093 7.700 3.475 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.168 6.113 3.592 1.00 10.00 C ATOM 0 H LEU A 6 -13.657 4.422 0.768 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.830 4.816 1.038 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.253 5.762 2.095 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.557 4.928 3.470 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.997 6.935 1.781 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.412 8.535 3.636 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.939 8.033 2.873 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.453 7.335 4.437 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -9.488 6.950 3.751 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.527 5.750 4.555 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.642 5.311 3.075 1.00 10.00 H new ATOM 91 N ASP A 7 -12.039 2.300 2.764 1.00 10.00 N ATOM 92 CA ASP A 7 -11.609 1.077 3.494 1.00 10.00 C ATOM 93 C ASP A 7 -10.817 0.190 2.533 1.00 10.00 C ATOM 94 O ASP A 7 -9.744 -0.276 2.848 1.00 10.00 O ATOM 95 CB ASP A 7 -12.906 0.384 3.920 1.00 10.00 C ATOM 96 CG ASP A 7 -12.695 -0.319 5.260 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.112 -1.391 5.257 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.121 0.226 6.264 1.00 10.00 O ATOM 0 H ASP A 7 -13.045 2.386 2.621 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.976 1.293 4.355 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.710 1.115 4.004 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.210 -0.339 3.163 1.00 10.00 H new ATOM 103 N LEU A 8 -11.349 -0.027 1.352 1.00 10.00 N ATOM 104 CA LEU A 8 -10.647 -0.873 0.333 1.00 10.00 C ATOM 105 C LEU A 8 -9.270 -0.290 -0.013 1.00 10.00 C ATOM 106 O LEU A 8 -8.349 -1.022 -0.327 1.00 10.00 O ATOM 107 CB LEU A 8 -11.562 -0.865 -0.894 1.00 10.00 C ATOM 108 CG LEU A 8 -11.980 -2.301 -1.220 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.456 -2.499 -0.871 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.769 -2.569 -2.712 1.00 10.00 C ATOM 0 H LEU A 8 -12.247 0.349 1.048 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.467 -1.883 0.702 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.443 -0.252 -0.702 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.045 -0.422 -1.745 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.374 -2.994 -0.636 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.751 -3.522 -1.104 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.607 -2.311 0.192 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.063 -1.805 -1.452 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.067 -3.592 -2.944 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.373 -1.874 -3.295 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.717 -2.432 -2.961 1.00 10.00 H new ATOM 122 N ILE A 9 -9.118 1.018 0.050 1.00 10.00 N ATOM 123 CA ILE A 9 -7.786 1.640 -0.261 1.00 10.00 C ATOM 124 C ILE A 9 -6.691 0.957 0.572 1.00 10.00 C ATOM 125 O ILE A 9 -5.549 0.881 0.161 1.00 10.00 O ATOM 126 CB ILE A 9 -7.919 3.124 0.119 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.749 3.852 -0.945 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.530 3.768 0.200 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.080 5.267 -0.462 1.00 10.00 C ATOM 0 H ILE A 9 -9.855 1.677 0.302 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.512 1.528 -1.310 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.411 3.201 1.088 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.196 3.898 -1.883 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.668 3.301 -1.143 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.632 4.819 0.470 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.935 3.255 0.956 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.035 3.688 -0.768 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.670 5.782 -1.220 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.650 5.211 0.465 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.156 5.817 -0.286 1.00 10.00 H new ATOM 141 N TYR A 10 -7.041 0.449 1.731 1.00 10.00 N ATOM 142 CA TYR A 10 -6.032 -0.254 2.587 1.00 10.00 C ATOM 143 C TYR A 10 -5.367 -1.383 1.780 1.00 10.00 C ATOM 144 O TYR A 10 -4.160 -1.529 1.789 1.00 10.00 O ATOM 145 CB TYR A 10 -6.829 -0.793 3.802 1.00 10.00 C ATOM 146 CG TYR A 10 -7.032 -2.297 3.713 1.00 10.00 C ATOM 147 CD1 TYR A 10 -6.000 -3.165 4.092 1.00 10.00 C ATOM 148 CD2 TYR A 10 -8.249 -2.821 3.254 1.00 10.00 C ATOM 149 CE1 TYR A 10 -6.184 -4.550 4.010 1.00 10.00 C ATOM 150 CE2 TYR A 10 -8.431 -4.205 3.173 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.400 -5.070 3.551 1.00 10.00 C ATOM 152 OH TYR A 10 -7.580 -6.436 3.469 1.00 10.00 O ATOM 0 H TYR A 10 -7.983 0.491 2.121 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.226 0.399 2.920 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.299 -0.550 4.723 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.798 -0.296 3.852 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -5.062 -2.765 4.448 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -9.047 -2.154 2.963 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.387 -5.218 4.301 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -9.369 -4.606 2.818 1.00 10.00 H new ATOM 0 HH TYR A 10 -8.480 -6.628 3.132 1.00 10.00 H new ATOM 162 N SER A 11 -6.149 -2.166 1.067 1.00 10.00 N ATOM 163 CA SER A 11 -5.573 -3.273 0.241 1.00 10.00 C ATOM 164 C SER A 11 -4.824 -2.673 -0.954 1.00 10.00 C ATOM 165 O SER A 11 -3.757 -3.127 -1.323 1.00 10.00 O ATOM 166 CB SER A 11 -6.778 -4.098 -0.224 1.00 10.00 C ATOM 167 OG SER A 11 -6.328 -5.355 -0.723 1.00 10.00 O ATOM 0 H SER A 11 -7.165 -2.083 1.024 1.00 10.00 H new ATOM 0 HA SER A 11 -4.864 -3.889 0.793 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.470 -4.250 0.604 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.323 -3.560 -1.000 1.00 10.00 H new ATOM 0 HG SER A 11 -7.098 -5.884 -1.019 1.00 10.00 H new ATOM 173 N LEU A 12 -5.372 -1.634 -1.539 1.00 10.00 N ATOM 174 CA LEU A 12 -4.697 -0.963 -2.691 1.00 10.00 C ATOM 175 C LEU A 12 -3.338 -0.418 -2.234 1.00 10.00 C ATOM 176 O LEU A 12 -2.359 -0.466 -2.955 1.00 10.00 O ATOM 177 CB LEU A 12 -5.651 0.177 -3.085 1.00 10.00 C ATOM 178 CG LEU A 12 -4.915 1.242 -3.904 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.434 0.638 -5.227 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.866 2.406 -4.195 1.00 10.00 C ATOM 0 H LEU A 12 -6.263 -1.221 -1.265 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.505 -1.632 -3.530 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.483 -0.223 -3.664 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -6.075 0.629 -2.188 1.00 10.00 H new ATOM 0 HG LEU A 12 -4.056 1.601 -3.338 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -3.911 1.399 -5.806 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.757 -0.192 -5.023 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -5.291 0.276 -5.795 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.344 3.165 -4.778 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -6.725 2.042 -4.759 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -6.207 2.841 -3.255 1.00 10.00 H new ATOM 192 N HIS A 13 -3.281 0.087 -1.030 1.00 10.00 N ATOM 193 CA HIS A 13 -2.001 0.634 -0.489 1.00 10.00 C ATOM 194 C HIS A 13 -0.996 -0.497 -0.226 1.00 10.00 C ATOM 195 O HIS A 13 0.201 -0.297 -0.319 1.00 10.00 O ATOM 196 CB HIS A 13 -2.386 1.332 0.819 1.00 10.00 C ATOM 197 CG HIS A 13 -1.411 2.440 1.100 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.293 2.254 1.895 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.372 3.752 0.699 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.368 3.425 1.948 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.248 4.373 1.236 1.00 10.00 N ATOM 0 H HIS A 13 -4.074 0.145 -0.392 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.521 1.318 -1.189 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.397 1.732 0.746 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.385 0.615 1.640 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.103 4.230 0.063 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.284 3.580 2.499 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.043 5.343 1.113 1.00 10.00 H new ATOM 209 N LYS A 14 -1.468 -1.682 0.089 1.00 10.00 N ATOM 210 CA LYS A 14 -0.528 -2.822 0.343 1.00 10.00 C ATOM 211 C LYS A 14 0.310 -3.094 -0.905 1.00 10.00 C ATOM 212 O LYS A 14 1.484 -3.392 -0.816 1.00 10.00 O ATOM 213 CB LYS A 14 -1.411 -4.036 0.662 1.00 10.00 C ATOM 214 CG LYS A 14 -2.123 -3.847 2.008 1.00 10.00 C ATOM 215 CD LYS A 14 -1.197 -3.147 3.007 1.00 10.00 C ATOM 216 CE LYS A 14 -1.850 -3.138 4.392 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.716 -3.187 5.359 1.00 10.00 N ATOM 0 H LYS A 14 -2.458 -1.908 0.181 1.00 10.00 H new ATOM 0 HA LYS A 14 0.159 -2.603 1.161 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.148 -4.174 -0.129 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -0.801 -4.939 0.691 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.029 -3.258 1.868 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.430 -4.815 2.404 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.237 -3.661 3.050 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.998 -2.126 2.681 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.453 -2.242 4.537 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.514 -3.993 4.520 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -1.088 -3.184 6.330 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.164 -4.054 5.203 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.105 -2.357 5.219 1.00 10.00 H new ATOM 231 N GLN A 15 -0.288 -2.977 -2.062 1.00 10.00 N ATOM 232 CA GLN A 15 0.469 -3.212 -3.333 1.00 10.00 C ATOM 233 C GLN A 15 1.610 -2.200 -3.441 1.00 10.00 C ATOM 234 O GLN A 15 2.728 -2.540 -3.779 1.00 10.00 O ATOM 235 CB GLN A 15 -0.549 -3.005 -4.460 1.00 10.00 C ATOM 236 CG GLN A 15 -1.327 -4.303 -4.694 1.00 10.00 C ATOM 237 CD GLN A 15 -2.685 -3.979 -5.322 1.00 10.00 C ATOM 238 OE1 GLN A 15 -3.612 -3.602 -4.632 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.845 -4.111 -6.611 1.00 10.00 N ATOM 0 H GLN A 15 -1.270 -2.728 -2.184 1.00 10.00 H new ATOM 0 HA GLN A 15 0.911 -4.207 -3.377 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.236 -2.199 -4.200 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.038 -2.705 -5.375 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -0.761 -4.966 -5.348 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -1.467 -4.830 -3.750 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.068 -4.427 -7.192 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.747 -3.898 -7.037 1.00 10.00 H new ATOM 248 N ILE A 16 1.331 -0.961 -3.129 1.00 10.00 N ATOM 249 CA ILE A 16 2.389 0.093 -3.180 1.00 10.00 C ATOM 250 C ILE A 16 3.406 -0.149 -2.058 1.00 10.00 C ATOM 251 O ILE A 16 4.586 0.091 -2.216 1.00 10.00 O ATOM 252 CB ILE A 16 1.647 1.420 -2.967 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.713 1.682 -4.154 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.655 2.569 -2.852 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.612 2.257 -3.647 1.00 10.00 C ATOM 0 H ILE A 16 0.410 -0.632 -2.839 1.00 10.00 H new ATOM 0 HA ILE A 16 2.939 0.092 -4.121 1.00 10.00 H new ATOM 0 HB ILE A 16 1.064 1.358 -2.048 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.180 2.378 -4.851 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.534 0.756 -4.700 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.121 3.507 -2.701 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.318 2.388 -2.006 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.244 2.630 -3.767 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.275 2.443 -4.492 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.081 1.546 -2.967 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.425 3.193 -3.120 1.00 10.00 H new ATOM 267 N ASN A 17 2.945 -0.635 -0.932 1.00 10.00 N ATOM 268 CA ASN A 17 3.863 -0.913 0.216 1.00 10.00 C ATOM 269 C ASN A 17 4.875 -2.001 -0.162 1.00 10.00 C ATOM 270 O ASN A 17 6.029 -1.927 0.203 1.00 10.00 O ATOM 271 CB ASN A 17 2.955 -1.395 1.352 1.00 10.00 C ATOM 272 CG ASN A 17 3.030 -0.405 2.514 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.587 -0.709 3.550 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.489 0.774 2.387 1.00 10.00 N ATOM 0 H ASN A 17 1.964 -0.853 -0.758 1.00 10.00 H new ATOM 0 HA ASN A 17 4.437 -0.032 0.502 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.927 -1.482 0.999 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.263 -2.386 1.684 1.00 10.00 H new ATOM 0 HD21 ASN A 17 2.533 1.441 3.157 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.021 1.030 1.517 1.00 10.00 H new ATOM 281 N ARG A 18 4.454 -3.003 -0.896 1.00 10.00 N ATOM 282 CA ARG A 18 5.404 -4.084 -1.304 1.00 10.00 C ATOM 283 C ARG A 18 6.495 -3.496 -2.207 1.00 10.00 C ATOM 284 O ARG A 18 7.672 -3.725 -1.999 1.00 10.00 O ATOM 285 CB ARG A 18 4.554 -5.101 -2.068 1.00 10.00 C ATOM 286 CG ARG A 18 3.784 -5.970 -1.071 1.00 10.00 C ATOM 287 CD ARG A 18 2.345 -6.161 -1.559 1.00 10.00 C ATOM 288 NE ARG A 18 2.170 -7.637 -1.670 1.00 10.00 N ATOM 289 CZ ARG A 18 2.102 -8.201 -2.846 1.00 10.00 C ATOM 290 NH1 ARG A 18 1.137 -7.878 -3.668 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.998 -9.085 -3.199 1.00 10.00 N ATOM 0 H ARG A 18 3.497 -3.118 -1.229 1.00 10.00 H new ATOM 0 HA ARG A 18 5.904 -4.545 -0.452 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.859 -4.586 -2.731 1.00 10.00 H new ATOM 0 HB3 ARG A 18 5.190 -5.725 -2.696 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.273 -6.938 -0.963 1.00 10.00 H new ATOM 0 HG3 ARG A 18 3.786 -5.501 -0.087 1.00 10.00 H new ATOM 0 HD2 ARG A 18 1.630 -5.730 -0.858 1.00 10.00 H new ATOM 0 HD3 ARG A 18 2.185 -5.671 -2.519 1.00 10.00 H new ATOM 0 HE ARG A 18 2.103 -8.207 -0.827 1.00 10.00 H new ATOM 0 HH11 ARG A 18 0.440 -7.187 -3.390 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.082 -8.317 -4.587 1.00 10.00 H new ATOM 0 HH21 ARG A 18 3.750 -9.334 -2.556 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.945 -9.526 -4.117 1.00 10.00 H new ATOM 305 N GLY A 19 6.108 -2.722 -3.194 1.00 10.00 N ATOM 306 CA GLY A 19 7.114 -2.093 -4.105 1.00 10.00 C ATOM 307 C GLY A 19 7.907 -1.029 -3.332 1.00 10.00 C ATOM 308 O GLY A 19 9.057 -0.771 -3.623 1.00 10.00 O ATOM 0 H GLY A 19 5.136 -2.499 -3.407 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.790 -2.852 -4.498 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.613 -1.639 -4.960 1.00 10.00 H new ATOM 312 N LEU A 20 7.296 -0.418 -2.345 1.00 10.00 N ATOM 313 CA LEU A 20 8.003 0.622 -1.538 1.00 10.00 C ATOM 314 C LEU A 20 8.935 -0.048 -0.518 1.00 10.00 C ATOM 315 O LEU A 20 10.018 0.431 -0.240 1.00 10.00 O ATOM 316 CB LEU A 20 6.877 1.395 -0.834 1.00 10.00 C ATOM 317 CG LEU A 20 7.451 2.308 0.254 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.349 3.372 -0.382 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.302 2.993 0.999 1.00 10.00 C ATOM 0 H LEU A 20 6.332 -0.598 -2.064 1.00 10.00 H new ATOM 0 HA LEU A 20 8.627 1.278 -2.145 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.326 1.990 -1.562 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.168 0.695 -0.392 1.00 10.00 H new ATOM 0 HG LEU A 20 8.039 1.711 0.952 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.754 4.018 0.396 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.168 2.887 -0.914 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.765 3.969 -1.082 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.707 3.643 1.774 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.716 3.586 0.297 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.664 2.237 1.457 1.00 10.00 H new ATOM 331 N LYS A 21 8.510 -1.153 0.037 1.00 10.00 N ATOM 332 CA LYS A 21 9.345 -1.877 1.046 1.00 10.00 C ATOM 333 C LYS A 21 10.613 -2.440 0.397 1.00 10.00 C ATOM 334 O LYS A 21 11.701 -2.258 0.903 1.00 10.00 O ATOM 335 CB LYS A 21 8.452 -3.010 1.565 1.00 10.00 C ATOM 336 CG LYS A 21 9.204 -3.827 2.623 1.00 10.00 C ATOM 337 CD LYS A 21 9.330 -5.280 2.155 1.00 10.00 C ATOM 338 CE LYS A 21 8.056 -6.053 2.523 1.00 10.00 C ATOM 339 NZ LYS A 21 7.740 -6.890 1.327 1.00 10.00 N ATOM 0 H LYS A 21 7.611 -1.590 -0.167 1.00 10.00 H new ATOM 0 HA LYS A 21 9.676 -1.218 1.849 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.539 -2.597 1.994 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.153 -3.656 0.739 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.193 -3.401 2.791 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.674 -3.785 3.574 1.00 10.00 H new ATOM 0 HD2 LYS A 21 9.489 -5.313 1.077 1.00 10.00 H new ATOM 0 HD3 LYS A 21 10.198 -5.748 2.619 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.214 -6.673 3.406 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.236 -5.372 2.754 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.880 -7.445 1.509 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.587 -6.274 0.503 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.533 -7.534 1.135 1.00 10.00 H new ATOM 353 N LYS A 22 10.480 -3.125 -0.711 1.00 10.00 N ATOM 354 CA LYS A 22 11.687 -3.708 -1.391 1.00 10.00 C ATOM 355 C LYS A 22 12.718 -2.616 -1.724 1.00 10.00 C ATOM 356 O LYS A 22 13.904 -2.882 -1.795 1.00 10.00 O ATOM 357 CB LYS A 22 11.166 -4.383 -2.669 1.00 10.00 C ATOM 358 CG LYS A 22 10.429 -3.367 -3.549 1.00 10.00 C ATOM 359 CD LYS A 22 11.287 -3.020 -4.770 1.00 10.00 C ATOM 360 CE LYS A 22 10.687 -3.669 -6.022 1.00 10.00 C ATOM 361 NZ LYS A 22 11.854 -4.006 -6.887 1.00 10.00 N ATOM 0 H LYS A 22 9.591 -3.308 -1.177 1.00 10.00 H new ATOM 0 HA LYS A 22 12.199 -4.422 -0.745 1.00 10.00 H new ATOM 0 HB2 LYS A 22 11.998 -4.817 -3.223 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.495 -5.201 -2.408 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.472 -3.777 -3.870 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.213 -2.465 -2.976 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.336 -1.939 -4.897 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.308 -3.370 -4.621 1.00 10.00 H new ATOM 0 HE2 LYS A 22 10.115 -4.561 -5.767 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.004 -2.988 -6.530 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.519 -4.454 -7.763 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.376 -3.137 -7.120 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.483 -4.662 -6.381 1.00 10.00 H new ATOM 375 N ILE A 23 12.282 -1.393 -1.908 1.00 10.00 N ATOM 376 CA ILE A 23 13.246 -0.289 -2.211 1.00 10.00 C ATOM 377 C ILE A 23 14.115 -0.026 -0.977 1.00 10.00 C ATOM 378 O ILE A 23 15.326 0.043 -1.061 1.00 10.00 O ATOM 379 CB ILE A 23 12.381 0.936 -2.546 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.777 0.766 -3.944 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.241 2.205 -2.519 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.607 1.739 -4.119 1.00 10.00 C ATOM 0 H ILE A 23 11.303 -1.112 -1.862 1.00 10.00 H new ATOM 0 HA ILE A 23 13.915 -0.531 -3.037 1.00 10.00 H new ATOM 0 HB ILE A 23 11.584 1.024 -1.807 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.535 0.953 -4.704 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.434 -0.260 -4.081 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.621 3.070 -2.757 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.673 2.331 -1.526 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.041 2.118 -3.254 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.178 1.617 -5.114 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.845 1.531 -3.368 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.964 2.762 -4.000 1.00 10.00 H new ATOM 394 N VAL A 24 13.497 0.099 0.169 1.00 10.00 N ATOM 395 CA VAL A 24 14.266 0.336 1.430 1.00 10.00 C ATOM 396 C VAL A 24 14.894 -0.980 1.907 1.00 10.00 C ATOM 397 O VAL A 24 15.971 -0.998 2.468 1.00 10.00 O ATOM 398 CB VAL A 24 13.233 0.848 2.445 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.893 1.018 3.818 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.682 2.200 1.978 1.00 10.00 C ATOM 0 H VAL A 24 12.485 0.047 0.287 1.00 10.00 H new ATOM 0 HA VAL A 24 15.079 1.050 1.295 1.00 10.00 H new ATOM 0 HB VAL A 24 12.420 0.126 2.521 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.156 1.381 4.534 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.284 0.058 4.155 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.710 1.736 3.743 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.949 2.563 2.699 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.498 2.918 1.898 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.206 2.082 1.004 1.00 10.00 H new ATOM 410 N LEU A 25 14.224 -2.078 1.673 1.00 10.00 N ATOM 411 CA LEU A 25 14.765 -3.409 2.090 1.00 10.00 C ATOM 412 C LEU A 25 16.023 -3.743 1.276 1.00 10.00 C ATOM 413 O LEU A 25 16.981 -4.282 1.796 1.00 10.00 O ATOM 414 CB LEU A 25 13.634 -4.404 1.789 1.00 10.00 C ATOM 415 CG LEU A 25 14.095 -5.834 2.082 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.066 -6.088 3.592 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.156 -6.823 1.384 1.00 10.00 C ATOM 0 H LEU A 25 13.317 -2.111 1.207 1.00 10.00 H new ATOM 0 HA LEU A 25 15.056 -3.434 3.140 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.759 -4.165 2.394 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.333 -4.318 0.745 1.00 10.00 H new ATOM 0 HG LEU A 25 15.112 -5.968 1.713 1.00 10.00 H new ATOM 0 HD11 LEU A 25 14.395 -7.107 3.796 1.00 10.00 H new ATOM 0 HD12 LEU A 25 14.732 -5.385 4.092 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.050 -5.953 3.964 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.482 -7.842 1.591 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.141 -6.684 1.755 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.176 -6.647 0.309 1.00 10.00 H new ATOM 429 N GLY A 26 16.024 -3.421 0.005 1.00 10.00 N ATOM 430 CA GLY A 26 17.217 -3.710 -0.848 1.00 10.00 C ATOM 431 C GLY A 26 18.290 -2.640 -0.621 1.00 10.00 C ATOM 432 O GLY A 26 19.465 -2.943 -0.533 1.00 10.00 O ATOM 0 H GLY A 26 15.248 -2.969 -0.478 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.617 -4.695 -0.608 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.928 -3.731 -1.899 1.00 10.00 H new ATOM 436 N TRP A 27 17.900 -1.392 -0.528 1.00 10.00 N ATOM 437 CA TRP A 27 18.901 -0.302 -0.309 1.00 10.00 C ATOM 438 C TRP A 27 18.927 0.105 1.171 1.00 10.00 C ATOM 439 O TRP A 27 18.018 0.749 1.660 1.00 10.00 O ATOM 440 CB TRP A 27 18.421 0.861 -1.184 1.00 10.00 C ATOM 441 CG TRP A 27 19.409 1.983 -1.118 1.00 10.00 C ATOM 442 CD1 TRP A 27 19.329 3.037 -0.274 1.00 10.00 C ATOM 443 CD2 TRP A 27 20.619 2.181 -1.907 1.00 10.00 C ATOM 444 NE1 TRP A 27 20.411 3.870 -0.494 1.00 10.00 N ATOM 445 CE2 TRP A 27 21.234 3.385 -1.492 1.00 10.00 C ATOM 446 CE3 TRP A 27 21.234 1.441 -2.933 1.00 10.00 C ATOM 447 CZ2 TRP A 27 22.419 3.839 -2.073 1.00 10.00 C ATOM 448 CZ3 TRP A 27 22.426 1.894 -3.519 1.00 10.00 C ATOM 449 CH2 TRP A 27 23.018 3.091 -3.091 1.00 10.00 C ATOM 0 H TRP A 27 16.931 -1.081 -0.594 1.00 10.00 H new ATOM 0 HA TRP A 27 19.913 -0.612 -0.568 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.303 0.528 -2.215 1.00 10.00 H new ATOM 0 HB3 TRP A 27 17.443 1.204 -0.845 1.00 10.00 H new ATOM 0 HD1 TRP A 27 18.548 3.201 0.453 1.00 10.00 H new ATOM 0 HE1 TRP A 27 20.580 4.736 0.018 1.00 10.00 H new ATOM 0 HE3 TRP A 27 20.786 0.519 -3.272 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 22.870 4.762 -1.739 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 22.891 1.317 -4.305 1.00 10.00 H new ATOM 0 HH2 TRP A 27 23.935 3.434 -3.547 1.00 10.00 H new ATOM 460 N ALA A 28 19.973 -0.268 1.878 1.00 10.00 N ATOM 461 CA ALA A 28 20.093 0.083 3.332 1.00 10.00 C ATOM 462 C ALA A 28 18.862 -0.411 4.116 1.00 10.00 C ATOM 463 O ALA A 28 18.162 0.412 4.691 1.00 10.00 O ATOM 464 CB ALA A 28 20.209 1.614 3.367 1.00 10.00 C ATOM 465 OXT ALA A 28 18.645 -1.611 4.134 1.00 10.00 O ATOM 0 H ALA A 28 20.755 -0.806 1.504 1.00 10.00 H new ATOM 0 HA ALA A 28 20.955 -0.392 3.801 1.00 10.00 H new ATOM 0 HB1 ALA A 28 20.301 1.948 4.400 1.00 10.00 H new ATOM 0 HB2 ALA A 28 21.090 1.925 2.806 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.319 2.057 2.920 1.00 10.00 H new TER 471 ALA A 28