USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 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) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN :FLIP amide:sc= 0.721 F(o=0,f=0.72) USER MOD Single : A 17 ASN : amide:sc= -0.117 K(o=-0.12,f=-0.86) 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 35 N TYR A 4 -16.466 3.330 1.771 1.00 10.00 N ATOM 36 CA TYR A 4 -16.213 2.052 1.035 1.00 10.00 C ATOM 37 C TYR A 4 -14.828 2.086 0.372 1.00 10.00 C ATOM 38 O TYR A 4 -14.006 1.218 0.595 1.00 10.00 O ATOM 39 CB TYR A 4 -17.321 1.976 -0.023 1.00 10.00 C ATOM 40 CG TYR A 4 -17.081 0.791 -0.929 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.296 -0.508 -0.455 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.637 0.993 -2.241 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.069 -1.604 -1.293 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.410 -0.102 -3.079 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.625 -1.402 -2.605 1.00 10.00 C ATOM 46 OH TYR A 4 -16.400 -2.483 -3.431 1.00 10.00 O ATOM 0 HA TYR A 4 -16.224 1.185 1.695 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.293 1.885 0.461 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.341 2.895 -0.608 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.637 -0.664 0.558 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.470 1.996 -2.606 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.236 -2.607 -0.928 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.069 0.054 -4.092 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.096 -2.167 -4.308 1.00 10.00 H new ATOM 56 N VAL A 5 -14.567 3.083 -0.442 1.00 10.00 N ATOM 57 CA VAL A 5 -13.235 3.173 -1.123 1.00 10.00 C ATOM 58 C VAL A 5 -12.113 3.358 -0.088 1.00 10.00 C ATOM 59 O VAL A 5 -11.037 2.814 -0.240 1.00 10.00 O ATOM 60 CB VAL A 5 -13.333 4.383 -2.068 1.00 10.00 C ATOM 61 CG1 VAL A 5 -13.499 5.679 -1.265 1.00 10.00 C ATOM 62 CG2 VAL A 5 -12.060 4.472 -2.915 1.00 10.00 C ATOM 0 H VAL A 5 -15.218 3.837 -0.664 1.00 10.00 H new ATOM 0 HA VAL A 5 -12.996 2.264 -1.674 1.00 10.00 H new ATOM 0 HB VAL A 5 -14.202 4.254 -2.714 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -13.567 6.525 -1.949 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.408 5.622 -0.667 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -12.640 5.812 -0.607 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -12.128 5.329 -3.585 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -11.196 4.590 -2.261 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -11.949 3.560 -3.502 1.00 10.00 H new ATOM 72 N LEU A 6 -12.357 4.101 0.968 1.00 10.00 N ATOM 73 CA LEU A 6 -11.298 4.293 2.013 1.00 10.00 C ATOM 74 C LEU A 6 -10.917 2.933 2.605 1.00 10.00 C ATOM 75 O LEU A 6 -9.753 2.629 2.789 1.00 10.00 O ATOM 76 CB LEU A 6 -11.934 5.189 3.084 1.00 10.00 C ATOM 77 CG LEU A 6 -11.412 6.627 2.952 1.00 10.00 C ATOM 78 CD1 LEU A 6 -9.898 6.655 3.174 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.733 7.169 1.554 1.00 10.00 C ATOM 0 H LEU A 6 -13.239 4.580 1.151 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.391 4.743 1.609 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.019 5.177 2.980 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -11.704 4.801 4.076 1.00 10.00 H new ATOM 0 HG LEU A 6 -11.897 7.250 3.703 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -9.535 7.678 3.079 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -9.670 6.280 4.172 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -9.409 6.026 2.430 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.361 8.190 1.465 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.255 6.542 0.802 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.812 7.162 1.400 1.00 10.00 H new ATOM 91 N ASP A 7 -11.897 2.107 2.878 1.00 10.00 N ATOM 92 CA ASP A 7 -11.612 0.750 3.431 1.00 10.00 C ATOM 93 C ASP A 7 -10.913 -0.104 2.367 1.00 10.00 C ATOM 94 O ASP A 7 -10.097 -0.946 2.679 1.00 10.00 O ATOM 95 CB ASP A 7 -12.983 0.159 3.779 1.00 10.00 C ATOM 96 CG ASP A 7 -13.051 -0.140 5.279 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.402 -1.082 5.705 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.749 0.577 5.976 1.00 10.00 O ATOM 0 H ASP A 7 -12.886 2.317 2.740 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.958 0.785 4.302 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.772 0.858 3.502 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.151 -0.754 3.208 1.00 10.00 H new ATOM 103 N LEU A 8 -11.228 0.117 1.111 1.00 10.00 N ATOM 104 CA LEU A 8 -10.587 -0.671 0.010 1.00 10.00 C ATOM 105 C LEU A 8 -9.165 -0.167 -0.263 1.00 10.00 C ATOM 106 O LEU A 8 -8.299 -0.933 -0.647 1.00 10.00 O ATOM 107 CB LEU A 8 -11.479 -0.453 -1.213 1.00 10.00 C ATOM 108 CG LEU A 8 -12.086 -1.791 -1.635 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.569 -1.823 -1.259 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.940 -1.965 -3.150 1.00 10.00 C ATOM 0 H LEU A 8 -11.906 0.814 0.801 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.498 -1.727 0.267 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.269 0.261 -0.980 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.897 -0.029 -2.032 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.565 -2.601 -1.124 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.000 -2.778 -1.561 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.674 -1.702 -0.181 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.091 -1.012 -1.767 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.373 -2.919 -3.450 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.459 -1.154 -3.661 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.884 -1.946 -3.418 1.00 10.00 H new ATOM 122 N ILE A 9 -8.911 1.108 -0.056 1.00 10.00 N ATOM 123 CA ILE A 9 -7.532 1.655 -0.286 1.00 10.00 C ATOM 124 C ILE A 9 -6.507 0.800 0.470 1.00 10.00 C ATOM 125 O ILE A 9 -5.370 0.678 0.059 1.00 10.00 O ATOM 126 CB ILE A 9 -7.567 3.092 0.257 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.209 4.017 -0.787 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.145 3.577 0.566 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.276 4.182 -1.992 1.00 10.00 C ATOM 0 H ILE A 9 -9.598 1.791 0.262 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.245 1.641 -1.337 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.154 3.110 1.175 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.164 3.604 -1.111 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.417 4.990 -0.343 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.184 4.596 0.950 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.692 2.925 1.313 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.547 3.555 -0.345 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -7.742 4.840 -2.726 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.331 4.616 -1.664 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.090 3.208 -2.445 1.00 10.00 H new ATOM 141 N TYR A 10 -6.915 0.193 1.559 1.00 10.00 N ATOM 142 CA TYR A 10 -5.984 -0.685 2.338 1.00 10.00 C ATOM 143 C TYR A 10 -5.355 -1.727 1.395 1.00 10.00 C ATOM 144 O TYR A 10 -4.181 -2.035 1.490 1.00 10.00 O ATOM 145 CB TYR A 10 -6.866 -1.340 3.426 1.00 10.00 C ATOM 146 CG TYR A 10 -7.117 -2.810 3.131 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.197 -3.196 2.324 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.268 -3.784 3.670 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.425 -4.552 2.058 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.497 -5.139 3.405 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.574 -5.524 2.599 1.00 10.00 C ATOM 152 OH TYR A 10 -7.799 -6.861 2.339 1.00 10.00 O ATOM 0 H TYR A 10 -7.857 0.268 1.944 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.155 -0.141 2.792 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.381 -1.241 4.397 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.818 -0.813 3.490 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.854 -2.447 1.907 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.435 -3.489 4.291 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.257 -4.848 1.436 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.841 -5.889 3.823 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.116 -7.401 2.789 1.00 10.00 H new ATOM 162 N SER A 11 -6.129 -2.243 0.468 1.00 10.00 N ATOM 163 CA SER A 11 -5.590 -3.236 -0.507 1.00 10.00 C ATOM 164 C SER A 11 -4.717 -2.500 -1.528 1.00 10.00 C ATOM 165 O SER A 11 -3.638 -2.947 -1.872 1.00 10.00 O ATOM 166 CB SER A 11 -6.824 -3.850 -1.178 1.00 10.00 C ATOM 167 OG SER A 11 -6.429 -4.958 -1.980 1.00 10.00 O ATOM 0 H SER A 11 -7.116 -2.015 0.347 1.00 10.00 H new ATOM 0 HA SER A 11 -4.974 -4.006 -0.041 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.539 -4.172 -0.421 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.326 -3.103 -1.793 1.00 10.00 H new ATOM 0 HG SER A 11 -7.219 -5.351 -2.407 1.00 10.00 H new ATOM 173 N LEU A 12 -5.172 -1.358 -1.989 1.00 10.00 N ATOM 174 CA LEU A 12 -4.368 -0.559 -2.965 1.00 10.00 C ATOM 175 C LEU A 12 -3.028 -0.179 -2.328 1.00 10.00 C ATOM 176 O LEU A 12 -1.990 -0.239 -2.956 1.00 10.00 O ATOM 177 CB LEU A 12 -5.206 0.696 -3.250 1.00 10.00 C ATOM 178 CG LEU A 12 -5.803 0.617 -4.658 1.00 10.00 C ATOM 179 CD1 LEU A 12 -6.658 1.860 -4.919 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.676 0.551 -5.695 1.00 10.00 C ATOM 0 H LEU A 12 -6.068 -0.945 -1.730 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.152 -1.110 -3.880 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.003 0.786 -2.512 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.585 1.587 -3.159 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.421 -0.278 -4.737 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.084 1.805 -5.921 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.463 1.909 -4.185 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.037 2.752 -4.837 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.105 0.495 -6.695 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.056 1.444 -5.616 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.065 -0.333 -5.512 1.00 10.00 H new ATOM 192 N HIS A 13 -3.054 0.195 -1.074 1.00 10.00 N ATOM 193 CA HIS A 13 -1.796 0.568 -0.362 1.00 10.00 C ATOM 194 C HIS A 13 -0.973 -0.687 -0.063 1.00 10.00 C ATOM 195 O HIS A 13 0.237 -0.666 -0.142 1.00 10.00 O ATOM 196 CB HIS A 13 -2.242 1.241 0.938 1.00 10.00 C ATOM 197 CG HIS A 13 -1.247 2.306 1.308 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.034 2.007 1.908 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.265 3.671 1.159 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.621 3.166 2.098 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.085 4.213 1.660 1.00 10.00 N ATOM 0 H HIS A 13 -3.901 0.258 -0.509 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.169 1.230 -0.959 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.233 1.679 0.814 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.317 0.503 1.737 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.072 4.238 0.720 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.599 3.242 2.550 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.183 5.197 1.687 1.00 10.00 H new ATOM 209 N LYS A 14 -1.622 -1.780 0.266 1.00 10.00 N ATOM 210 CA LYS A 14 -0.877 -3.049 0.555 1.00 10.00 C ATOM 211 C LYS A 14 -0.001 -3.420 -0.649 1.00 10.00 C ATOM 212 O LYS A 14 1.086 -3.945 -0.500 1.00 10.00 O ATOM 213 CB LYS A 14 -1.968 -4.104 0.797 1.00 10.00 C ATOM 214 CG LYS A 14 -1.358 -5.511 0.777 1.00 10.00 C ATOM 215 CD LYS A 14 -1.585 -6.148 -0.600 1.00 10.00 C ATOM 216 CE LYS A 14 -2.696 -7.201 -0.505 1.00 10.00 C ATOM 217 NZ LYS A 14 -3.091 -7.484 -1.916 1.00 10.00 N ATOM 0 H LYS A 14 -2.636 -1.848 0.347 1.00 10.00 H new ATOM 0 HA LYS A 14 -0.211 -2.963 1.414 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.452 -3.923 1.757 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.739 -4.023 0.031 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.291 -5.459 0.994 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.812 -6.127 1.554 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.858 -5.382 -1.325 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.663 -6.609 -0.955 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.341 -8.103 -0.007 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -3.542 -6.829 0.073 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -3.848 -8.197 -1.928 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -3.432 -6.609 -2.363 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -2.269 -7.844 -2.441 1.00 10.00 H new ATOM 231 N GLN A 15 -0.464 -3.126 -1.837 1.00 10.00 N ATOM 232 CA GLN A 15 0.339 -3.432 -3.059 1.00 10.00 C ATOM 233 C GLN A 15 1.468 -2.406 -3.188 1.00 10.00 C ATOM 234 O GLN A 15 2.595 -2.739 -3.503 1.00 10.00 O ATOM 235 CB GLN A 15 -0.644 -3.316 -4.229 1.00 10.00 C ATOM 236 CG GLN A 15 -1.583 -4.526 -4.233 1.00 10.00 C ATOM 237 CD GLN A 15 -2.797 -4.235 -5.119 1.00 10.00 C ATOM 238 OE1 GLN A 15 -2.713 -4.423 -6.409 1.00 10.00 O flip ATOM 239 NE2 GLN A 15 -3.835 -3.833 -4.633 1.00 10.00 N flip ATOM 0 H GLN A 15 -1.367 -2.686 -2.014 1.00 10.00 H new ATOM 0 HA GLN A 15 0.798 -4.420 -3.028 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.221 -2.395 -4.142 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.099 -3.263 -5.171 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.056 -5.406 -4.600 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -1.908 -4.750 -3.217 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -3.903 -3.685 -3.626 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -4.639 -3.643 -5.232 1.00 10.00 H new ATOM 248 N ILE A 16 1.168 -1.161 -2.917 1.00 10.00 N ATOM 249 CA ILE A 16 2.212 -0.092 -2.989 1.00 10.00 C ATOM 250 C ILE A 16 3.242 -0.304 -1.873 1.00 10.00 C ATOM 251 O ILE A 16 4.424 -0.093 -2.058 1.00 10.00 O ATOM 252 CB ILE A 16 1.452 1.227 -2.783 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.557 1.501 -3.997 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.445 2.383 -2.617 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.491 2.555 -3.635 1.00 10.00 C ATOM 0 H ILE A 16 0.239 -0.837 -2.647 1.00 10.00 H new ATOM 0 HA ILE A 16 2.753 -0.098 -3.935 1.00 10.00 H new ATOM 0 HB ILE A 16 0.839 1.146 -1.885 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.161 1.847 -4.836 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.067 0.581 -4.315 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.898 3.314 -2.471 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.080 2.196 -1.751 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.064 2.462 -3.510 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.126 2.748 -4.499 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.103 2.191 -2.809 1.00 10.00 H new ATOM 0 HD13 ILE A 16 0.008 3.477 -3.338 1.00 10.00 H new ATOM 267 N ASN A 17 2.787 -0.730 -0.721 1.00 10.00 N ATOM 268 CA ASN A 17 3.710 -0.973 0.431 1.00 10.00 C ATOM 269 C ASN A 17 4.682 -2.111 0.104 1.00 10.00 C ATOM 270 O ASN A 17 5.858 -2.030 0.400 1.00 10.00 O ATOM 271 CB ASN A 17 2.799 -1.367 1.601 1.00 10.00 C ATOM 272 CG ASN A 17 3.088 -0.473 2.812 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.211 -0.060 3.026 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.113 -0.159 3.622 1.00 10.00 N ATOM 0 H ASN A 17 1.804 -0.922 -0.527 1.00 10.00 H new ATOM 0 HA ASN A 17 4.314 -0.096 0.663 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.754 -1.270 1.308 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.961 -2.413 1.863 1.00 10.00 H new ATOM 0 HD21 ASN A 17 2.294 0.432 4.433 1.00 10.00 H new ATOM 0 HD22 ASN A 17 1.170 -0.505 3.443 1.00 10.00 H new ATOM 281 N ARG A 18 4.198 -3.170 -0.507 1.00 10.00 N ATOM 282 CA ARG A 18 5.096 -4.318 -0.862 1.00 10.00 C ATOM 283 C ARG A 18 6.275 -3.818 -1.705 1.00 10.00 C ATOM 284 O ARG A 18 7.424 -4.084 -1.398 1.00 10.00 O ATOM 285 CB ARG A 18 4.222 -5.282 -1.674 1.00 10.00 C ATOM 286 CG ARG A 18 3.326 -6.088 -0.729 1.00 10.00 C ATOM 287 CD ARG A 18 3.690 -7.575 -0.814 1.00 10.00 C ATOM 288 NE ARG A 18 3.834 -8.020 0.601 1.00 10.00 N ATOM 289 CZ ARG A 18 3.010 -8.904 1.098 1.00 10.00 C ATOM 290 NH1 ARG A 18 1.901 -8.512 1.667 1.00 10.00 N ATOM 291 NH2 ARG A 18 3.298 -10.177 1.023 1.00 10.00 N ATOM 0 H ARG A 18 3.221 -3.288 -0.775 1.00 10.00 H new ATOM 0 HA ARG A 18 5.514 -4.803 0.020 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.610 -4.724 -2.383 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.851 -5.955 -2.257 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.447 -5.732 0.294 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.279 -5.944 -0.995 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.914 -8.142 -1.329 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.616 -7.723 -1.370 1.00 10.00 H new ATOM 0 HE ARG A 18 4.577 -7.634 1.183 1.00 10.00 H new ATOM 0 HH11 ARG A 18 1.680 -7.518 1.722 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.256 -9.200 2.056 1.00 10.00 H new ATOM 0 HH21 ARG A 18 4.164 -10.478 0.577 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.656 -10.869 1.410 1.00 10.00 H new ATOM 305 N GLY A 19 5.997 -3.082 -2.754 1.00 10.00 N ATOM 306 CA GLY A 19 7.096 -2.544 -3.610 1.00 10.00 C ATOM 307 C GLY A 19 7.846 -1.455 -2.836 1.00 10.00 C ATOM 308 O GLY A 19 9.059 -1.401 -2.851 1.00 10.00 O ATOM 0 H GLY A 19 5.055 -2.831 -3.053 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.780 -3.345 -3.891 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.687 -2.135 -4.534 1.00 10.00 H new ATOM 312 N LEU A 20 7.123 -0.595 -2.153 1.00 10.00 N ATOM 313 CA LEU A 20 7.777 0.496 -1.361 1.00 10.00 C ATOM 314 C LEU A 20 8.810 -0.096 -0.395 1.00 10.00 C ATOM 315 O LEU A 20 9.908 0.413 -0.260 1.00 10.00 O ATOM 316 CB LEU A 20 6.627 1.165 -0.593 1.00 10.00 C ATOM 317 CG LEU A 20 7.182 2.147 0.444 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.871 3.313 -0.268 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.034 2.683 1.302 1.00 10.00 C ATOM 0 H LEU A 20 6.104 -0.603 -2.111 1.00 10.00 H new ATOM 0 HA LEU A 20 8.312 1.207 -1.991 1.00 10.00 H new ATOM 0 HB2 LEU A 20 5.973 1.691 -1.289 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.021 0.406 -0.098 1.00 10.00 H new ATOM 0 HG LEU A 20 7.904 1.633 1.078 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.265 4.010 0.472 1.00 10.00 H new ATOM 0 HD12 LEU A 20 8.689 2.933 -0.880 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.151 3.828 -0.904 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.427 3.382 2.040 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.313 3.195 0.666 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.543 1.854 1.812 1.00 10.00 H new ATOM 331 N LYS A 21 8.464 -1.169 0.266 1.00 10.00 N ATOM 332 CA LYS A 21 9.417 -1.814 1.222 1.00 10.00 C ATOM 333 C LYS A 21 10.649 -2.326 0.473 1.00 10.00 C ATOM 334 O LYS A 21 11.768 -2.089 0.876 1.00 10.00 O ATOM 335 CB LYS A 21 8.645 -2.985 1.840 1.00 10.00 C ATOM 336 CG LYS A 21 8.010 -2.544 3.158 1.00 10.00 C ATOM 337 CD LYS A 21 7.278 -3.731 3.788 1.00 10.00 C ATOM 338 CE LYS A 21 7.146 -3.515 5.301 1.00 10.00 C ATOM 339 NZ LYS A 21 8.372 -4.125 5.894 1.00 10.00 N ATOM 0 H LYS A 21 7.558 -1.630 0.186 1.00 10.00 H new ATOM 0 HA LYS A 21 9.768 -1.115 1.981 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.874 -3.329 1.151 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.317 -3.826 2.012 1.00 10.00 H new ATOM 0 HG2 LYS A 21 8.777 -2.172 3.838 1.00 10.00 H new ATOM 0 HG3 LYS A 21 7.314 -1.724 2.983 1.00 10.00 H new ATOM 0 HD2 LYS A 21 6.291 -3.841 3.339 1.00 10.00 H new ATOM 0 HD3 LYS A 21 7.823 -4.654 3.589 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.078 -2.454 5.542 1.00 10.00 H new ATOM 0 HE3 LYS A 21 6.244 -3.988 5.689 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.350 -4.014 6.928 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 8.407 -5.137 5.655 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 9.215 -3.650 5.513 1.00 10.00 H new ATOM 353 N LYS A 22 10.442 -3.023 -0.613 1.00 10.00 N ATOM 354 CA LYS A 22 11.593 -3.563 -1.411 1.00 10.00 C ATOM 355 C LYS A 22 12.543 -2.434 -1.843 1.00 10.00 C ATOM 356 O LYS A 22 13.741 -2.627 -1.934 1.00 10.00 O ATOM 357 CB LYS A 22 10.951 -4.223 -2.635 1.00 10.00 C ATOM 358 CG LYS A 22 12.035 -4.843 -3.522 1.00 10.00 C ATOM 359 CD LYS A 22 12.141 -4.052 -4.827 1.00 10.00 C ATOM 360 CE LYS A 22 13.271 -4.628 -5.687 1.00 10.00 C ATOM 361 NZ LYS A 22 13.081 -4.024 -7.038 1.00 10.00 N ATOM 0 H LYS A 22 9.520 -3.245 -0.988 1.00 10.00 H new ATOM 0 HA LYS A 22 12.193 -4.264 -0.831 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.246 -4.991 -2.317 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.384 -3.485 -3.202 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.993 -4.837 -3.002 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.794 -5.885 -3.734 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.197 -4.099 -5.370 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.333 -3.001 -4.612 1.00 10.00 H new ATOM 0 HE2 LYS A 22 14.248 -4.373 -5.276 1.00 10.00 H new ATOM 0 HE3 LYS A 22 13.217 -5.716 -5.731 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 13.820 -4.373 -7.681 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.146 -4.289 -7.408 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 13.145 -2.988 -6.967 1.00 10.00 H new ATOM 375 N ILE A 23 12.022 -1.264 -2.107 1.00 10.00 N ATOM 376 CA ILE A 23 12.900 -0.126 -2.529 1.00 10.00 C ATOM 377 C ILE A 23 13.829 0.277 -1.375 1.00 10.00 C ATOM 378 O ILE A 23 15.005 0.518 -1.570 1.00 10.00 O ATOM 379 CB ILE A 23 11.942 1.022 -2.894 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.129 0.648 -4.143 1.00 10.00 C ATOM 381 CG2 ILE A 23 12.739 2.300 -3.177 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.067 0.184 -5.263 1.00 10.00 C ATOM 0 H ILE A 23 11.027 -1.045 -2.049 1.00 10.00 H new ATOM 0 HA ILE A 23 13.539 -0.389 -3.372 1.00 10.00 H new ATOM 0 HB ILE A 23 11.266 1.193 -2.056 1.00 10.00 H new ATOM 0 HG12 ILE A 23 10.420 -0.143 -3.901 1.00 10.00 H new ATOM 0 HG13 ILE A 23 10.547 1.506 -4.478 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.053 3.107 -3.434 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.309 2.577 -2.290 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.423 2.126 -4.008 1.00 10.00 H new ATOM 0 HD11 ILE A 23 11.480 -0.079 -6.143 1.00 10.00 H new ATOM 0 HD12 ILE A 23 12.759 0.988 -5.514 1.00 10.00 H new ATOM 0 HD13 ILE A 23 12.630 -0.688 -4.929 1.00 10.00 H new ATOM 394 N VAL A 24 13.307 0.334 -0.178 1.00 10.00 N ATOM 395 CA VAL A 24 14.151 0.704 1.002 1.00 10.00 C ATOM 396 C VAL A 24 14.878 -0.537 1.539 1.00 10.00 C ATOM 397 O VAL A 24 15.958 -0.447 2.091 1.00 10.00 O ATOM 398 CB VAL A 24 13.168 1.255 2.044 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.898 1.498 3.369 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.580 2.578 1.544 1.00 10.00 C ATOM 0 H VAL A 24 12.329 0.140 0.036 1.00 10.00 H new ATOM 0 HA VAL A 24 14.918 1.436 0.749 1.00 10.00 H new ATOM 0 HB VAL A 24 12.368 0.531 2.197 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.196 1.889 4.105 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.317 0.559 3.731 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.701 2.219 3.215 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.882 2.969 2.284 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.384 3.297 1.388 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.055 2.411 0.603 1.00 10.00 H new ATOM 410 N LEU A 25 14.290 -1.692 1.374 1.00 10.00 N ATOM 411 CA LEU A 25 14.929 -2.953 1.860 1.00 10.00 C ATOM 412 C LEU A 25 16.071 -3.363 0.918 1.00 10.00 C ATOM 413 O LEU A 25 17.108 -3.823 1.356 1.00 10.00 O ATOM 414 CB LEU A 25 13.802 -3.994 1.843 1.00 10.00 C ATOM 415 CG LEU A 25 14.335 -5.363 2.276 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.922 -5.268 3.687 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.189 -6.377 2.270 1.00 10.00 C ATOM 0 H LEU A 25 13.386 -1.818 0.919 1.00 10.00 H new ATOM 0 HA LEU A 25 15.367 -2.847 2.853 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.999 -3.681 2.511 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.376 -4.062 0.842 1.00 10.00 H new ATOM 0 HG LEU A 25 15.113 -5.683 1.583 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.300 -6.244 3.990 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.738 -4.545 3.694 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.147 -4.947 4.383 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.565 -7.353 2.578 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.412 -6.052 2.963 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.772 -6.449 1.265 1.00 10.00 H new