USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=3 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 Set 1.1: A 13 HIS : no HD1:sc=-0.00811 X(o=-0.016,f=0) USER MOD Set 1.2: A 17 ASN : amide:sc=-0.00745 X(o=-0.016,f=-0.013) 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= 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 35 N TYR A 4 -16.809 3.766 1.121 1.00 10.00 N ATOM 36 CA TYR A 4 -16.227 2.385 1.088 1.00 10.00 C ATOM 37 C TYR A 4 -14.851 2.376 0.400 1.00 10.00 C ATOM 38 O TYR A 4 -14.035 1.512 0.661 1.00 10.00 O ATOM 39 CB TYR A 4 -17.246 1.534 0.307 1.00 10.00 C ATOM 40 CG TYR A 4 -17.170 1.834 -1.177 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.255 1.148 -1.985 1.00 10.00 C ATOM 42 CD2 TYR A 4 -18.018 2.796 -1.743 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.185 1.423 -3.354 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.947 3.071 -3.114 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.030 2.385 -3.919 1.00 10.00 C ATOM 46 OH TYR A 4 -16.960 2.656 -5.269 1.00 10.00 O ATOM 0 HA TYR A 4 -16.060 1.994 2.092 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.051 0.476 0.479 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.253 1.737 0.673 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.602 0.405 -1.550 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -18.726 3.325 -1.122 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -15.479 0.893 -3.976 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -18.600 3.812 -3.551 1.00 10.00 H new ATOM 0 HH TYR A 4 -17.615 3.348 -5.498 1.00 10.00 H new ATOM 56 N VAL A 5 -14.586 3.320 -0.475 1.00 10.00 N ATOM 57 CA VAL A 5 -13.258 3.345 -1.171 1.00 10.00 C ATOM 58 C VAL A 5 -12.114 3.472 -0.149 1.00 10.00 C ATOM 59 O VAL A 5 -11.062 2.891 -0.325 1.00 10.00 O ATOM 60 CB VAL A 5 -13.306 4.557 -2.116 1.00 10.00 C ATOM 61 CG1 VAL A 5 -13.314 5.863 -1.314 1.00 10.00 C ATOM 62 CG2 VAL A 5 -12.081 4.534 -3.035 1.00 10.00 C ATOM 0 H VAL A 5 -15.227 4.069 -0.736 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.071 2.425 -1.724 1.00 10.00 H new ATOM 0 HB VAL A 5 -14.218 4.503 -2.710 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -13.348 6.710 -1.999 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.189 5.886 -0.665 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -12.410 5.923 -0.707 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -12.113 5.393 -3.706 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -11.174 4.578 -2.433 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.083 3.615 -3.621 1.00 10.00 H new ATOM 72 N LEU A 6 -12.317 4.205 0.924 1.00 10.00 N ATOM 73 CA LEU A 6 -11.238 4.336 1.958 1.00 10.00 C ATOM 74 C LEU A 6 -10.929 2.958 2.548 1.00 10.00 C ATOM 75 O LEU A 6 -9.782 2.591 2.724 1.00 10.00 O ATOM 76 CB LEU A 6 -11.806 5.268 3.033 1.00 10.00 C ATOM 77 CG LEU A 6 -10.687 6.160 3.580 1.00 10.00 C ATOM 78 CD1 LEU A 6 -10.572 7.424 2.726 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.009 6.551 5.025 1.00 10.00 C ATOM 0 H LEU A 6 -13.177 4.714 1.127 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.311 4.732 1.543 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.602 5.882 2.613 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.247 4.683 3.840 1.00 10.00 H new ATOM 0 HG LEU A 6 -9.743 5.616 3.549 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -9.775 8.056 3.118 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -10.343 7.148 1.697 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -11.515 7.969 2.755 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.214 7.186 5.416 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.954 7.094 5.053 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.089 5.652 5.636 1.00 10.00 H new ATOM 91 N ASP A 7 -11.950 2.184 2.830 1.00 10.00 N ATOM 92 CA ASP A 7 -11.725 0.814 3.381 1.00 10.00 C ATOM 93 C ASP A 7 -11.032 -0.053 2.325 1.00 10.00 C ATOM 94 O ASP A 7 -10.259 -0.929 2.646 1.00 10.00 O ATOM 95 CB ASP A 7 -13.124 0.268 3.694 1.00 10.00 C ATOM 96 CG ASP A 7 -13.244 -0.011 5.197 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.663 -0.983 5.647 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.914 0.755 5.869 1.00 10.00 O ATOM 0 H ASP A 7 -12.928 2.443 2.702 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.091 0.819 4.268 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.883 0.987 3.386 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.303 -0.647 3.129 1.00 10.00 H new ATOM 103 N LEU A 8 -11.306 0.199 1.064 1.00 10.00 N ATOM 104 CA LEU A 8 -10.665 -0.594 -0.034 1.00 10.00 C ATOM 105 C LEU A 8 -9.220 -0.136 -0.261 1.00 10.00 C ATOM 106 O LEU A 8 -8.372 -0.924 -0.637 1.00 10.00 O ATOM 107 CB LEU A 8 -11.519 -0.320 -1.273 1.00 10.00 C ATOM 108 CG LEU A 8 -12.124 -1.636 -1.765 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.611 -1.681 -1.408 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.960 -1.739 -3.284 1.00 10.00 C ATOM 0 H LEU A 8 -11.950 0.924 0.748 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.619 -1.657 0.204 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.310 0.392 -1.035 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.910 0.130 -2.057 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.611 -2.471 -1.287 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.041 -2.619 -1.759 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.728 -1.610 -0.327 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.125 -0.846 -1.884 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.391 -2.677 -3.634 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.471 -0.904 -3.763 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.901 -1.710 -3.538 1.00 10.00 H new ATOM 122 N ILE A 9 -8.929 1.126 -0.026 1.00 10.00 N ATOM 123 CA ILE A 9 -7.526 1.629 -0.212 1.00 10.00 C ATOM 124 C ILE A 9 -6.546 0.729 0.554 1.00 10.00 C ATOM 125 O ILE A 9 -5.397 0.603 0.187 1.00 10.00 O ATOM 126 CB ILE A 9 -7.527 3.057 0.355 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.166 4.011 -0.664 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.093 3.511 0.659 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.181 4.308 -1.802 1.00 10.00 C ATOM 0 H ILE A 9 -9.601 1.827 0.286 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.214 1.620 -1.256 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.102 3.070 1.281 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.076 3.567 -1.068 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.455 4.940 -0.172 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.109 4.524 1.060 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.646 2.838 1.391 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.504 3.493 -0.258 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -7.646 4.986 -2.518 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.283 4.772 -1.394 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -6.913 3.378 -2.304 1.00 10.00 H new ATOM 141 N TYR A 10 -7.009 0.091 1.603 1.00 10.00 N ATOM 142 CA TYR A 10 -6.124 -0.829 2.386 1.00 10.00 C ATOM 143 C TYR A 10 -5.525 -1.891 1.445 1.00 10.00 C ATOM 144 O TYR A 10 -4.368 -2.251 1.556 1.00 10.00 O ATOM 145 CB TYR A 10 -7.048 -1.451 3.460 1.00 10.00 C ATOM 146 CG TYR A 10 -7.365 -2.905 3.154 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.450 -3.234 2.327 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.579 -3.922 3.709 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.744 -4.576 2.058 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.873 -5.263 3.436 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.955 -5.591 2.611 1.00 10.00 C ATOM 152 OH TYR A 10 -8.246 -6.915 2.346 1.00 10.00 O ATOM 0 H TYR A 10 -7.965 0.168 1.951 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.278 -0.324 2.852 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.570 -1.381 4.437 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.975 -0.881 3.517 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -9.058 -2.452 1.898 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.745 -3.672 4.348 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.580 -4.828 1.423 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -6.264 -6.046 3.863 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.600 -7.490 2.807 1.00 10.00 H new ATOM 162 N SER A 11 -6.308 -2.372 0.506 1.00 10.00 N ATOM 163 CA SER A 11 -5.800 -3.388 -0.467 1.00 10.00 C ATOM 164 C SER A 11 -4.921 -2.695 -1.517 1.00 10.00 C ATOM 165 O SER A 11 -3.989 -3.274 -2.042 1.00 10.00 O ATOM 166 CB SER A 11 -7.052 -3.985 -1.115 1.00 10.00 C ATOM 167 OG SER A 11 -6.690 -5.139 -1.864 1.00 10.00 O ATOM 0 H SER A 11 -7.282 -2.101 0.373 1.00 10.00 H new ATOM 0 HA SER A 11 -5.192 -4.158 0.008 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.781 -4.249 -0.349 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.525 -3.249 -1.765 1.00 10.00 H new ATOM 0 HG SER A 11 -7.490 -5.524 -2.279 1.00 10.00 H new ATOM 173 N LEU A 12 -5.206 -1.449 -1.810 1.00 10.00 N ATOM 174 CA LEU A 12 -4.384 -0.698 -2.805 1.00 10.00 C ATOM 175 C LEU A 12 -3.064 -0.261 -2.157 1.00 10.00 C ATOM 176 O LEU A 12 -2.041 -0.169 -2.811 1.00 10.00 O ATOM 177 CB LEU A 12 -5.227 0.528 -3.184 1.00 10.00 C ATOM 178 CG LEU A 12 -5.826 0.339 -4.581 1.00 10.00 C ATOM 179 CD1 LEU A 12 -6.663 1.567 -4.947 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.702 0.168 -5.608 1.00 10.00 C ATOM 0 H LEU A 12 -5.976 -0.920 -1.400 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.136 -1.300 -3.679 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.024 0.672 -2.454 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.609 1.426 -3.162 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.457 -0.550 -4.584 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.090 1.433 -5.941 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.466 1.689 -4.221 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.030 2.454 -4.940 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.133 0.034 -6.600 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.068 1.055 -5.605 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.104 -0.706 -5.351 1.00 10.00 H new ATOM 192 N HIS A 13 -3.088 0.006 -0.875 1.00 10.00 N ATOM 193 CA HIS A 13 -1.849 0.441 -0.163 1.00 10.00 C ATOM 194 C HIS A 13 -0.914 -0.749 0.080 1.00 10.00 C ATOM 195 O HIS A 13 0.278 -0.645 -0.129 1.00 10.00 O ATOM 196 CB HIS A 13 -2.325 1.029 1.167 1.00 10.00 C ATOM 197 CG HIS A 13 -1.353 2.085 1.616 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.547 3.431 1.349 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.169 2.007 2.305 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.502 4.102 1.870 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.367 3.281 2.464 1.00 10.00 N ATOM 0 H HIS A 13 -3.919 -0.060 -0.288 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.285 1.167 -0.749 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.320 1.459 1.053 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.401 0.244 1.919 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.279 1.094 2.669 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.382 5.174 1.814 1.00 10.00 H new ATOM 0 HE2 HIS A 13 1.237 3.533 2.933 1.00 10.00 H new ATOM 209 N LYS A 14 -1.437 -1.875 0.513 1.00 10.00 N ATOM 210 CA LYS A 14 -0.551 -3.062 0.757 1.00 10.00 C ATOM 211 C LYS A 14 0.201 -3.432 -0.531 1.00 10.00 C ATOM 212 O LYS A 14 1.302 -3.948 -0.489 1.00 10.00 O ATOM 213 CB LYS A 14 -1.480 -4.199 1.213 1.00 10.00 C ATOM 214 CG LYS A 14 -2.436 -4.595 0.083 1.00 10.00 C ATOM 215 CD LYS A 14 -1.896 -5.831 -0.643 1.00 10.00 C ATOM 216 CE LYS A 14 -3.031 -6.840 -0.860 1.00 10.00 C ATOM 217 NZ LYS A 14 -2.549 -8.112 -0.247 1.00 10.00 N ATOM 0 H LYS A 14 -2.428 -2.023 0.706 1.00 10.00 H new ATOM 0 HA LYS A 14 0.207 -2.858 1.514 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.887 -5.062 1.515 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.051 -3.883 2.086 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.426 -4.803 0.488 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.546 -3.769 -0.619 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.465 -5.542 -1.602 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -1.097 -6.288 -0.059 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -3.954 -6.501 -0.389 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -3.244 -6.971 -1.921 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -3.275 -8.848 -0.358 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.674 -8.415 -0.720 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -2.362 -7.961 0.765 1.00 10.00 H new ATOM 231 N GLN A 15 -0.378 -3.140 -1.671 1.00 10.00 N ATOM 232 CA GLN A 15 0.307 -3.437 -2.964 1.00 10.00 C ATOM 233 C GLN A 15 1.431 -2.419 -3.166 1.00 10.00 C ATOM 234 O GLN A 15 2.543 -2.761 -3.519 1.00 10.00 O ATOM 235 CB GLN A 15 -0.775 -3.284 -4.041 1.00 10.00 C ATOM 236 CG GLN A 15 -0.209 -3.689 -5.407 1.00 10.00 C ATOM 237 CD GLN A 15 -1.040 -4.835 -5.991 1.00 10.00 C ATOM 238 OE1 GLN A 15 -0.586 -5.960 -6.048 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.247 -4.598 -6.427 1.00 10.00 N ATOM 0 H GLN A 15 -1.298 -2.708 -1.760 1.00 10.00 H new ATOM 0 HA GLN A 15 0.750 -4.432 -2.997 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.636 -3.905 -3.795 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.125 -2.252 -4.074 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -0.222 -2.835 -6.085 1.00 10.00 H new ATOM 0 HG3 GLN A 15 0.831 -3.997 -5.303 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.630 -3.654 -6.380 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.807 -5.357 -6.815 1.00 10.00 H new ATOM 248 N ILE A 16 1.139 -1.168 -2.912 1.00 10.00 N ATOM 249 CA ILE A 16 2.175 -0.099 -3.047 1.00 10.00 C ATOM 250 C ILE A 16 3.254 -0.298 -1.976 1.00 10.00 C ATOM 251 O ILE A 16 4.426 -0.090 -2.217 1.00 10.00 O ATOM 252 CB ILE A 16 1.421 1.221 -2.823 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.520 1.508 -4.029 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.420 2.371 -2.650 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.510 2.579 -3.658 1.00 10.00 C ATOM 0 H ILE A 16 0.220 -0.839 -2.615 1.00 10.00 H new ATOM 0 HA ILE A 16 2.673 -0.114 -4.016 1.00 10.00 H new ATOM 0 HB ILE A 16 0.812 1.135 -1.923 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.122 1.845 -4.873 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.013 0.595 -4.343 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.878 3.303 -2.492 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.059 2.172 -1.789 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.035 2.457 -3.546 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.150 2.782 -4.517 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.120 2.225 -2.827 1.00 10.00 H new ATOM 0 HD13 ILE A 16 0.006 3.494 -3.366 1.00 10.00 H new ATOM 267 N ASN A 17 2.854 -0.706 -0.798 1.00 10.00 N ATOM 268 CA ASN A 17 3.834 -0.934 0.307 1.00 10.00 C ATOM 269 C ASN A 17 4.792 -2.073 -0.053 1.00 10.00 C ATOM 270 O ASN A 17 5.955 -2.038 0.293 1.00 10.00 O ATOM 271 CB ASN A 17 2.990 -1.310 1.529 1.00 10.00 C ATOM 272 CG ASN A 17 3.178 -0.255 2.620 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.670 0.842 2.512 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.895 -0.539 3.672 1.00 10.00 N ATOM 0 H ASN A 17 1.882 -0.892 -0.553 1.00 10.00 H new ATOM 0 HA ASN A 17 4.447 -0.052 0.493 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.938 -1.378 1.251 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.286 -2.291 1.901 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.028 0.160 4.402 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.323 -1.460 3.764 1.00 10.00 H new ATOM 281 N ARG A 18 4.319 -3.079 -0.753 1.00 10.00 N ATOM 282 CA ARG A 18 5.218 -4.210 -1.143 1.00 10.00 C ATOM 283 C ARG A 18 6.366 -3.676 -2.008 1.00 10.00 C ATOM 284 O ARG A 18 7.526 -3.939 -1.748 1.00 10.00 O ATOM 285 CB ARG A 18 4.339 -5.177 -1.941 1.00 10.00 C ATOM 286 CG ARG A 18 3.621 -6.132 -0.982 1.00 10.00 C ATOM 287 CD ARG A 18 4.277 -7.516 -1.047 1.00 10.00 C ATOM 288 NE ARG A 18 5.367 -7.482 -0.029 1.00 10.00 N ATOM 289 CZ ARG A 18 5.764 -8.589 0.540 1.00 10.00 C ATOM 290 NH1 ARG A 18 6.617 -9.367 -0.074 1.00 10.00 N ATOM 291 NH2 ARG A 18 5.304 -8.918 1.720 1.00 10.00 N ATOM 0 H ARG A 18 3.353 -3.164 -1.069 1.00 10.00 H new ATOM 0 HA ARG A 18 5.664 -4.704 -0.280 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.610 -4.620 -2.529 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.950 -5.743 -2.644 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.667 -5.744 0.036 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.566 -6.205 -1.248 1.00 10.00 H new ATOM 0 HD2 ARG A 18 3.557 -8.304 -0.826 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.674 -7.717 -2.042 1.00 10.00 H new ATOM 0 HE ARG A 18 5.802 -6.595 0.223 1.00 10.00 H new ATOM 0 HH11 ARG A 18 6.971 -9.109 -0.995 1.00 10.00 H new ATOM 0 HH12 ARG A 18 6.928 -10.232 0.368 1.00 10.00 H new ATOM 0 HH21 ARG A 18 4.636 -8.310 2.195 1.00 10.00 H new ATOM 0 HH22 ARG A 18 5.613 -9.782 2.165 1.00 10.00 H new ATOM 305 N GLY A 19 6.046 -2.907 -3.021 1.00 10.00 N ATOM 306 CA GLY A 19 7.110 -2.325 -3.893 1.00 10.00 C ATOM 307 C GLY A 19 7.857 -1.239 -3.111 1.00 10.00 C ATOM 308 O GLY A 19 9.049 -1.064 -3.261 1.00 10.00 O ATOM 0 H GLY A 19 5.092 -2.658 -3.280 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.803 -3.103 -4.212 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.668 -1.903 -4.795 1.00 10.00 H new ATOM 312 N LEU A 20 7.159 -0.514 -2.269 1.00 10.00 N ATOM 313 CA LEU A 20 7.817 0.559 -1.460 1.00 10.00 C ATOM 314 C LEU A 20 8.780 -0.062 -0.437 1.00 10.00 C ATOM 315 O LEU A 20 9.800 0.512 -0.102 1.00 10.00 O ATOM 316 CB LEU A 20 6.659 1.277 -0.754 1.00 10.00 C ATOM 317 CG LEU A 20 7.197 2.383 0.159 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.837 3.485 -0.688 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.042 2.974 0.973 1.00 10.00 C ATOM 0 H LEU A 20 6.158 -0.621 -2.107 1.00 10.00 H new ATOM 0 HA LEU A 20 8.409 1.241 -2.071 1.00 10.00 H new ATOM 0 HB2 LEU A 20 5.982 1.704 -1.494 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.081 0.562 -0.169 1.00 10.00 H new ATOM 0 HG LEU A 20 7.945 1.965 0.832 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.219 4.270 -0.035 1.00 10.00 H new ATOM 0 HD12 LEU A 20 8.658 3.066 -1.270 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.091 3.905 -1.363 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.421 3.762 1.624 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.296 3.391 0.296 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.586 2.191 1.579 1.00 10.00 H new ATOM 331 N LYS A 21 8.455 -1.230 0.057 1.00 10.00 N ATOM 332 CA LYS A 21 9.332 -1.906 1.064 1.00 10.00 C ATOM 333 C LYS A 21 10.620 -2.420 0.410 1.00 10.00 C ATOM 334 O LYS A 21 11.703 -2.175 0.897 1.00 10.00 O ATOM 335 CB LYS A 21 8.490 -3.070 1.603 1.00 10.00 C ATOM 336 CG LYS A 21 9.324 -3.913 2.576 1.00 10.00 C ATOM 337 CD LYS A 21 9.780 -5.199 1.879 1.00 10.00 C ATOM 338 CE LYS A 21 8.959 -6.385 2.395 1.00 10.00 C ATOM 339 NZ LYS A 21 9.194 -7.480 1.409 1.00 10.00 N ATOM 0 H LYS A 21 7.614 -1.749 -0.195 1.00 10.00 H new ATOM 0 HA LYS A 21 9.644 -1.226 1.856 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.604 -2.686 2.109 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.141 -3.691 0.777 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.190 -3.345 2.916 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.735 -4.156 3.460 1.00 10.00 H new ATOM 0 HD2 LYS A 21 9.658 -5.102 0.800 1.00 10.00 H new ATOM 0 HD3 LYS A 21 10.840 -5.369 2.066 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.278 -6.680 3.395 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.900 -6.133 2.459 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.663 -8.326 1.697 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 8.874 -7.174 0.468 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 10.209 -7.704 1.374 1.00 10.00 H new ATOM 353 N LYS A 22 10.510 -3.135 -0.682 1.00 10.00 N ATOM 354 CA LYS A 22 11.738 -3.671 -1.357 1.00 10.00 C ATOM 355 C LYS A 22 12.656 -2.529 -1.828 1.00 10.00 C ATOM 356 O LYS A 22 13.846 -2.716 -1.993 1.00 10.00 O ATOM 357 CB LYS A 22 11.230 -4.509 -2.542 1.00 10.00 C ATOM 358 CG LYS A 22 10.658 -3.599 -3.634 1.00 10.00 C ATOM 359 CD LYS A 22 11.699 -3.406 -4.742 1.00 10.00 C ATOM 360 CE LYS A 22 10.990 -3.204 -6.086 1.00 10.00 C ATOM 361 NZ LYS A 22 11.381 -4.380 -6.915 1.00 10.00 N ATOM 0 H LYS A 22 9.628 -3.371 -1.136 1.00 10.00 H new ATOM 0 HA LYS A 22 12.339 -4.274 -0.676 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.045 -5.107 -2.949 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.463 -5.205 -2.201 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.750 -4.037 -4.047 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.382 -2.634 -3.209 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.327 -2.544 -4.518 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.356 -4.275 -4.793 1.00 10.00 H new ATOM 0 HE2 LYS A 22 9.909 -3.155 -5.957 1.00 10.00 H new ATOM 0 HE3 LYS A 22 11.298 -2.270 -6.557 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.932 -4.310 -7.851 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.415 -4.397 -7.027 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.069 -5.254 -6.446 1.00 10.00 H new ATOM 375 N ILE A 23 12.119 -1.348 -2.025 1.00 10.00 N ATOM 376 CA ILE A 23 12.972 -0.196 -2.460 1.00 10.00 C ATOM 377 C ILE A 23 13.863 0.239 -1.291 1.00 10.00 C ATOM 378 O ILE A 23 15.049 0.465 -1.449 1.00 10.00 O ATOM 379 CB ILE A 23 11.982 0.915 -2.854 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.406 0.609 -4.240 1.00 10.00 C ATOM 381 CG2 ILE A 23 12.693 2.275 -2.897 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.190 1.504 -4.499 1.00 10.00 C ATOM 0 H ILE A 23 11.129 -1.132 -1.904 1.00 10.00 H new ATOM 0 HA ILE A 23 13.631 -0.443 -3.292 1.00 10.00 H new ATOM 0 HB ILE A 23 11.183 0.954 -2.113 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.164 0.777 -5.005 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.118 -0.440 -4.302 1.00 10.00 H new ATOM 0 HG21 ILE A 23 11.979 3.050 -3.177 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.107 2.501 -1.914 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.499 2.241 -3.630 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.781 1.286 -5.485 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.430 1.314 -3.741 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.492 2.550 -4.455 1.00 10.00 H new ATOM 394 N VAL A 24 13.295 0.335 -0.118 1.00 10.00 N ATOM 395 CA VAL A 24 14.090 0.732 1.085 1.00 10.00 C ATOM 396 C VAL A 24 14.836 -0.489 1.639 1.00 10.00 C ATOM 397 O VAL A 24 15.939 -0.383 2.138 1.00 10.00 O ATOM 398 CB VAL A 24 13.056 1.249 2.094 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.735 1.525 3.440 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.434 2.547 1.567 1.00 10.00 C ATOM 0 H VAL A 24 12.307 0.154 0.061 1.00 10.00 H new ATOM 0 HA VAL A 24 14.842 1.489 0.861 1.00 10.00 H new ATOM 0 HB VAL A 24 12.280 0.496 2.228 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.996 1.892 4.152 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.179 0.604 3.819 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.514 2.275 3.307 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.699 2.915 2.283 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.215 3.295 1.431 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.945 2.355 0.612 1.00 10.00 H new ATOM 410 N LEU A 25 14.233 -1.647 1.544 1.00 10.00 N ATOM 411 CA LEU A 25 14.885 -2.895 2.051 1.00 10.00 C ATOM 412 C LEU A 25 16.062 -3.283 1.144 1.00 10.00 C ATOM 413 O LEU A 25 17.080 -3.757 1.609 1.00 10.00 O ATOM 414 CB LEU A 25 13.783 -3.961 2.000 1.00 10.00 C ATOM 415 CG LEU A 25 14.347 -5.323 2.413 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.695 -5.309 3.904 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.302 -6.408 2.146 1.00 10.00 C ATOM 0 H LEU A 25 13.309 -1.783 1.134 1.00 10.00 H new ATOM 0 HA LEU A 25 15.290 -2.776 3.056 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.965 -3.681 2.664 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.370 -4.020 0.993 1.00 10.00 H new ATOM 0 HG LEU A 25 15.247 -5.530 1.835 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.096 -6.280 4.193 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.440 -4.537 4.096 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.797 -5.100 4.485 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.702 -7.379 2.440 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.402 -6.197 2.724 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.056 -6.423 1.084 1.00 10.00 H new