USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 14 HIS :FLIP no HE2:sc= 0.0889 F(o=-0.91,f=0.15) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -125:sc= 0.0624 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -178:sc= -0.236 (180deg=-0.304) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.579 F(o=-1.3,f=-0.58) USER MOD Single : A 8 SER OG : rot 33:sc= 0.408! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.428 X(o=-0.43,f=-0.12) USER MOD Single : A 15 GLN : amide:sc= -0.616 X(o=-0.62,f=-0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.292 K(o=-0.29,f=-2.7!) USER MOD Single : A 28 LYS NZ :NH3+ 147:sc= -0.0933 (180deg=-0.772) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -16.633 -10.534 -7.045 1.00 0.00 N ATOM 2 CA ASP A 1 -15.401 -10.377 -6.292 1.00 0.00 C ATOM 3 C ASP A 1 -15.732 -9.934 -4.865 1.00 0.00 C ATOM 4 O ASP A 1 -14.851 -9.863 -4.012 1.00 0.00 O ATOM 5 CB ASP A 1 -14.502 -9.311 -6.921 1.00 0.00 C ATOM 6 CG ASP A 1 -13.704 -9.774 -8.141 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.428 -10.992 -8.209 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.389 -8.902 -8.977 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.413 -10.868 -8.005 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.245 -11.227 -6.569 1.00 0.00 H new ATOM 0 H3 ASP A 1 -17.125 -9.619 -7.101 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.881 -11.335 -6.295 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.120 -8.462 -7.211 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.804 -8.953 -6.164 1.00 0.00 H new ATOM 12 N ALA A 2 -17.009 -9.648 -4.651 1.00 0.00 N ATOM 13 CA ALA A 2 -17.469 -9.214 -3.343 1.00 0.00 C ATOM 14 C ALA A 2 -16.550 -8.105 -2.826 1.00 0.00 C ATOM 15 O ALA A 2 -15.698 -8.348 -1.971 1.00 0.00 O ATOM 16 CB ALA A 2 -17.523 -10.415 -2.396 1.00 0.00 C ATOM 0 H ALA A 2 -17.738 -9.709 -5.361 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.477 -8.804 -3.407 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.868 -10.089 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.211 -11.161 -2.793 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.528 -10.851 -2.304 1.00 0.00 H new ATOM 22 N GLU A 3 -16.753 -6.913 -3.365 1.00 0.00 N ATOM 23 CA GLU A 3 -15.953 -5.766 -2.969 1.00 0.00 C ATOM 24 C GLU A 3 -16.472 -4.497 -3.648 1.00 0.00 C ATOM 25 O GLU A 3 -16.546 -3.439 -3.023 1.00 0.00 O ATOM 26 CB GLU A 3 -14.474 -5.993 -3.288 1.00 0.00 C ATOM 27 CG GLU A 3 -13.582 -5.453 -2.167 1.00 0.00 C ATOM 28 CD GLU A 3 -13.435 -6.478 -1.041 1.00 0.00 C ATOM 29 OE1 GLU A 3 -14.393 -6.590 -0.246 1.00 0.00 O ATOM 30 OE2 GLU A 3 -12.368 -7.128 -1.002 1.00 0.00 O ATOM 0 H GLU A 3 -17.460 -6.716 -4.073 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.043 -5.640 -1.890 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.287 -7.058 -3.425 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.221 -5.501 -4.227 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.599 -5.204 -2.567 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.008 -4.531 -1.771 1.00 0.00 H new ATOM 35 N PHE A 4 -16.817 -4.643 -4.918 1.00 0.00 N ATOM 36 CA PHE A 4 -17.327 -3.521 -5.688 1.00 0.00 C ATOM 37 C PHE A 4 -18.607 -2.963 -5.063 1.00 0.00 C ATOM 38 O PHE A 4 -18.865 -1.762 -5.135 1.00 0.00 O ATOM 39 CB PHE A 4 -17.647 -4.048 -7.089 1.00 0.00 C ATOM 40 CG PHE A 4 -16.425 -4.160 -8.005 1.00 0.00 C ATOM 41 CD1 PHE A 4 -15.264 -4.683 -7.528 1.00 0.00 C ATOM 42 CD2 PHE A 4 -16.502 -3.735 -9.294 1.00 0.00 C ATOM 43 CE1 PHE A 4 -14.132 -4.787 -8.379 1.00 0.00 C ATOM 44 CE2 PHE A 4 -15.369 -3.838 -10.144 1.00 0.00 C ATOM 45 CZ PHE A 4 -14.207 -4.362 -9.668 1.00 0.00 C ATOM 0 H PHE A 4 -16.754 -5.521 -5.434 1.00 0.00 H new ATOM 0 HA PHE A 4 -16.587 -2.721 -5.713 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.113 -5.029 -7.000 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -18.379 -3.389 -7.556 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.203 -5.019 -6.503 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -17.424 -3.319 -9.671 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.210 -5.204 -8.002 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.430 -3.500 -11.168 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.345 -4.440 -10.314 1.00 0.00 H new ATOM 54 N ARG A 5 -19.376 -3.860 -4.464 1.00 0.00 N ATOM 55 CA ARG A 5 -20.622 -3.472 -3.826 1.00 0.00 C ATOM 56 C ARG A 5 -20.486 -2.087 -3.196 1.00 0.00 C ATOM 57 O ARG A 5 -21.361 -1.236 -3.361 1.00 0.00 O ATOM 58 CB ARG A 5 -21.026 -4.480 -2.747 1.00 0.00 C ATOM 59 CG ARG A 5 -22.435 -5.022 -3.002 1.00 0.00 C ATOM 60 CD ARG A 5 -23.452 -4.360 -2.069 1.00 0.00 C ATOM 61 NE ARG A 5 -23.631 -2.939 -2.442 1.00 0.00 N ATOM 62 CZ ARG A 5 -24.624 -2.163 -1.986 1.00 0.00 C ATOM 63 NH1 ARG A 5 -25.532 -2.665 -1.139 1.00 0.00 N ATOM 64 NH2 ARG A 5 -24.708 -0.884 -2.378 1.00 0.00 N ATOM 0 H ARG A 5 -19.160 -4.855 -4.407 1.00 0.00 H new ATOM 0 HA ARG A 5 -21.395 -3.451 -4.594 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -20.313 -5.304 -2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -20.987 -4.004 -1.767 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -22.716 -4.842 -4.040 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -22.446 -6.102 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -24.406 -4.883 -2.128 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -23.112 -4.433 -1.036 1.00 0.00 H new ATOM 0 HE ARG A 5 -22.957 -2.525 -3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -25.468 -3.638 -0.841 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -26.288 -2.074 -0.792 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -24.016 -0.502 -3.023 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -25.464 -0.293 -2.031 1.00 0.00 H new ATOM 75 N HIS A 6 -19.385 -1.901 -2.483 1.00 0.00 N ATOM 76 CA HIS A 6 -19.124 -0.631 -1.826 1.00 0.00 C ATOM 77 C HIS A 6 -17.620 -0.345 -1.841 1.00 0.00 C ATOM 78 O HIS A 6 -16.880 -0.848 -0.997 1.00 0.00 O ATOM 79 CB HIS A 6 -19.715 -0.618 -0.415 1.00 0.00 C ATOM 80 CG HIS A 6 -20.030 -1.991 0.131 1.00 0.00 C ATOM 81 ND1 HIS A 6 -19.302 -3.143 0.118 1.00 0.00 N flip ATOM 82 CD2 HIS A 6 -21.216 -2.285 0.782 1.00 0.00 C flip ATOM 83 CE1 HIS A 6 -20.005 -4.090 0.727 1.00 0.00 C flip ATOM 84 NE2 HIS A 6 -21.192 -3.560 1.138 1.00 0.00 N flip ATOM 0 H HIS A 6 -18.663 -2.608 -2.346 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.618 0.173 -2.372 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -19.014 -0.123 0.257 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.627 -0.022 -0.420 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.023 -1.592 0.968 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -19.689 -5.112 0.873 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -21.932 -4.058 1.633 1.00 0.00 H new ATOM 92 N ASP A 7 -17.213 0.462 -2.810 1.00 0.00 N ATOM 93 CA ASP A 7 -15.812 0.821 -2.946 1.00 0.00 C ATOM 94 C ASP A 7 -15.652 1.798 -4.112 1.00 0.00 C ATOM 95 O ASP A 7 -14.860 2.737 -4.035 1.00 0.00 O ATOM 96 CB ASP A 7 -14.955 -0.411 -3.240 1.00 0.00 C ATOM 97 CG ASP A 7 -14.472 -1.173 -2.004 1.00 0.00 C ATOM 98 OD1 ASP A 7 -14.443 -0.544 -0.924 1.00 0.00 O ATOM 99 OD2 ASP A 7 -14.144 -2.369 -2.167 1.00 0.00 O ATOM 0 H ASP A 7 -17.829 0.877 -3.509 1.00 0.00 H new ATOM 0 HA ASP A 7 -15.486 1.272 -2.009 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.529 -1.093 -3.867 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.086 -0.100 -3.819 1.00 0.00 H new ATOM 103 N SER A 8 -16.415 1.543 -5.164 1.00 0.00 N ATOM 104 CA SER A 8 -16.367 2.390 -6.345 1.00 0.00 C ATOM 105 C SER A 8 -16.946 3.769 -6.024 1.00 0.00 C ATOM 106 O SER A 8 -16.922 4.668 -6.864 1.00 0.00 O ATOM 107 CB SER A 8 -17.127 1.753 -7.510 1.00 0.00 C ATOM 108 OG SER A 8 -18.000 2.680 -8.148 1.00 0.00 O ATOM 0 H SER A 8 -17.070 0.763 -5.224 1.00 0.00 H new ATOM 0 HA SER A 8 -15.325 2.502 -6.644 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.415 1.365 -8.239 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.704 0.904 -7.145 1.00 0.00 H new ATOM 0 HG SER A 8 -17.605 3.576 -8.117 1.00 0.00 H new ATOM 113 N GLY A 9 -17.453 3.894 -4.807 1.00 0.00 N ATOM 114 CA GLY A 9 -18.038 5.149 -4.364 1.00 0.00 C ATOM 115 C GLY A 9 -16.975 6.063 -3.751 1.00 0.00 C ATOM 116 O GLY A 9 -17.297 7.126 -3.222 1.00 0.00 O ATOM 0 H GLY A 9 -17.471 3.147 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.512 5.651 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.820 4.951 -3.630 1.00 0.00 H new ATOM 120 N TYR A 10 -15.732 5.616 -3.843 1.00 0.00 N ATOM 121 CA TYR A 10 -14.620 6.380 -3.303 1.00 0.00 C ATOM 122 C TYR A 10 -13.281 5.738 -3.676 1.00 0.00 C ATOM 123 O TYR A 10 -12.315 6.439 -3.977 1.00 0.00 O ATOM 124 CB TYR A 10 -14.782 6.343 -1.782 1.00 0.00 C ATOM 125 CG TYR A 10 -15.928 5.451 -1.299 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.965 4.120 -1.661 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.923 5.978 -0.502 1.00 0.00 C ATOM 128 CE1 TYR A 10 -17.043 3.280 -1.207 1.00 0.00 C ATOM 129 CE2 TYR A 10 -18.001 5.139 -0.048 1.00 0.00 C ATOM 130 CZ TYR A 10 -18.008 3.831 -0.423 1.00 0.00 C ATOM 131 OH TYR A 10 -19.026 3.038 0.007 1.00 0.00 O ATOM 0 H TYR A 10 -15.470 4.734 -4.283 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.624 7.395 -3.700 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.851 5.994 -1.336 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.948 7.358 -1.420 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.185 3.708 -2.285 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.893 7.020 -0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.084 2.237 -1.483 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.787 5.539 0.576 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.641 3.565 0.559 1.00 0.00 H new ATOM 140 N GLU A 11 -13.268 4.414 -3.648 1.00 0.00 N ATOM 141 CA GLU A 11 -12.064 3.670 -3.979 1.00 0.00 C ATOM 142 C GLU A 11 -11.314 4.358 -5.122 1.00 0.00 C ATOM 143 O GLU A 11 -10.289 5.002 -4.897 1.00 0.00 O ATOM 144 CB GLU A 11 -12.395 2.220 -4.336 1.00 0.00 C ATOM 145 CG GLU A 11 -11.134 1.356 -4.345 1.00 0.00 C ATOM 146 CD GLU A 11 -11.295 0.160 -5.287 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.459 -0.245 -5.495 1.00 0.00 O ATOM 148 OE2 GLU A 11 -10.252 -0.321 -5.776 1.00 0.00 O ATOM 0 H GLU A 11 -14.072 3.837 -3.401 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.417 3.654 -3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.110 1.819 -3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -12.873 2.183 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.280 1.957 -4.657 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.924 1.003 -3.336 1.00 0.00 H new ATOM 153 N VAL A 12 -11.853 4.198 -6.321 1.00 0.00 N ATOM 154 CA VAL A 12 -11.247 4.796 -7.500 1.00 0.00 C ATOM 155 C VAL A 12 -10.901 6.256 -7.204 1.00 0.00 C ATOM 156 O VAL A 12 -9.940 6.793 -7.755 1.00 0.00 O ATOM 157 CB VAL A 12 -12.175 4.633 -8.704 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.598 5.083 -8.366 1.00 0.00 C ATOM 159 CG2 VAL A 12 -11.636 5.391 -9.920 1.00 0.00 C ATOM 0 H VAL A 12 -12.702 3.663 -6.503 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.317 4.287 -7.753 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.209 3.573 -8.957 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.237 4.956 -9.240 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.984 4.481 -7.544 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.588 6.133 -8.073 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.315 5.258 -10.762 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.557 6.452 -9.682 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.652 5.004 -10.183 1.00 0.00 H new ATOM 169 N HIS A 13 -11.701 6.857 -6.337 1.00 0.00 N ATOM 170 CA HIS A 13 -11.491 8.246 -5.962 1.00 0.00 C ATOM 171 C HIS A 13 -10.313 8.343 -4.991 1.00 0.00 C ATOM 172 O HIS A 13 -9.252 8.854 -5.344 1.00 0.00 O ATOM 173 CB HIS A 13 -12.776 8.856 -5.399 1.00 0.00 C ATOM 174 CG HIS A 13 -13.478 9.795 -6.351 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.854 9.918 -6.403 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.979 10.653 -7.287 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.160 10.813 -7.332 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.996 11.267 -7.879 1.00 0.00 N ATOM 0 H HIS A 13 -12.496 6.408 -5.883 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.237 8.831 -6.846 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.460 8.051 -5.128 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.539 9.395 -4.482 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.933 10.807 -7.509 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.156 11.127 -7.607 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.920 11.963 -8.620 1.00 0.00 H new ATOM 186 N HIS A 14 -10.539 7.842 -3.785 1.00 0.00 N ATOM 187 CA HIS A 14 -9.511 7.865 -2.760 1.00 0.00 C ATOM 188 C HIS A 14 -8.128 7.847 -3.418 1.00 0.00 C ATOM 189 O HIS A 14 -7.256 8.635 -3.060 1.00 0.00 O ATOM 190 CB HIS A 14 -9.708 6.720 -1.765 1.00 0.00 C ATOM 191 CG HIS A 14 -8.883 6.849 -0.507 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.810 7.642 -0.222 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -9.132 6.106 0.634 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -7.426 7.398 1.025 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -8.244 6.445 1.556 1.00 0.00 N flip ATOM 0 H HIS A 14 -11.420 7.418 -3.495 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.590 8.787 -2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.762 6.667 -1.492 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.458 5.779 -2.256 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -7.376 8.310 -0.860 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.917 5.374 0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.602 7.875 1.535 1.00 0.00 H new ATOM 203 N GLN A 15 -7.975 6.937 -4.369 1.00 0.00 N ATOM 204 CA GLN A 15 -6.715 6.805 -5.081 1.00 0.00 C ATOM 205 C GLN A 15 -6.389 8.099 -5.828 1.00 0.00 C ATOM 206 O GLN A 15 -5.299 8.246 -6.379 1.00 0.00 O ATOM 207 CB GLN A 15 -6.749 5.614 -6.040 1.00 0.00 C ATOM 208 CG GLN A 15 -5.527 4.715 -5.842 1.00 0.00 C ATOM 209 CD GLN A 15 -5.909 3.417 -5.127 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.287 3.002 -4.163 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.965 2.802 -5.652 1.00 0.00 N ATOM 0 H GLN A 15 -8.702 6.285 -4.663 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.926 6.620 -4.351 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.659 5.037 -5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.779 5.972 -7.069 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.081 4.483 -6.809 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.772 5.245 -5.262 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.440 3.204 -6.460 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.300 1.928 -5.247 1.00 0.00 H new ATOM 218 N LYS A 16 -7.354 9.008 -5.820 1.00 0.00 N ATOM 219 CA LYS A 16 -7.183 10.286 -6.490 1.00 0.00 C ATOM 220 C LYS A 16 -5.692 10.627 -6.558 1.00 0.00 C ATOM 221 O LYS A 16 -5.197 11.059 -7.598 1.00 0.00 O ATOM 222 CB LYS A 16 -8.029 11.366 -5.811 1.00 0.00 C ATOM 223 CG LYS A 16 -7.142 12.408 -5.127 1.00 0.00 C ATOM 224 CD LYS A 16 -7.421 12.467 -3.624 1.00 0.00 C ATOM 225 CE LYS A 16 -6.562 11.452 -2.868 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.117 11.206 -1.518 1.00 0.00 N ATOM 0 H LYS A 16 -8.256 8.884 -5.360 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.545 10.228 -7.516 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.665 11.853 -6.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.690 10.907 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.093 12.165 -5.296 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.318 13.388 -5.571 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.217 13.471 -3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.476 12.266 -3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.519 10.517 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.540 11.822 -2.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.383 11.383 -0.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.922 11.843 -1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.437 10.219 -1.449 1.00 0.00 H new ATOM 236 N LEU A 17 -5.018 10.419 -5.436 1.00 0.00 N ATOM 237 CA LEU A 17 -3.595 10.697 -5.356 1.00 0.00 C ATOM 238 C LEU A 17 -2.851 9.423 -4.949 1.00 0.00 C ATOM 239 O LEU A 17 -1.870 9.042 -5.585 1.00 0.00 O ATOM 240 CB LEU A 17 -3.334 11.884 -4.428 1.00 0.00 C ATOM 241 CG LEU A 17 -2.468 13.008 -5.002 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.580 14.275 -4.154 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.016 12.553 -5.166 1.00 0.00 C ATOM 0 H LEU A 17 -5.432 10.061 -4.575 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.209 10.992 -6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.294 12.307 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.857 11.512 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.842 13.253 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.955 15.057 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.617 14.609 -4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.248 14.063 -3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.423 13.370 -5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.614 12.263 -4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.976 11.701 -5.844 1.00 0.00 H new ATOM 254 N VAL A 18 -3.349 8.799 -3.891 1.00 0.00 N ATOM 255 CA VAL A 18 -2.744 7.576 -3.391 1.00 0.00 C ATOM 256 C VAL A 18 -2.191 6.767 -4.567 1.00 0.00 C ATOM 257 O VAL A 18 -1.129 6.156 -4.459 1.00 0.00 O ATOM 258 CB VAL A 18 -3.760 6.794 -2.555 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.232 6.547 -1.140 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.110 7.513 -2.519 1.00 0.00 C ATOM 0 H VAL A 18 -4.164 9.117 -3.367 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.907 7.806 -2.732 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.910 5.825 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.973 5.990 -0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.307 5.973 -1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.039 7.502 -0.652 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.814 6.936 -1.919 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.984 8.502 -2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.496 7.613 -3.533 1.00 0.00 H new ATOM 270 N PHE A 19 -2.937 6.792 -5.663 1.00 0.00 N ATOM 271 CA PHE A 19 -2.533 6.069 -6.857 1.00 0.00 C ATOM 272 C PHE A 19 -1.168 6.549 -7.354 1.00 0.00 C ATOM 273 O PHE A 19 -0.235 5.756 -7.480 1.00 0.00 O ATOM 274 CB PHE A 19 -3.583 6.360 -7.932 1.00 0.00 C ATOM 275 CG PHE A 19 -3.757 5.234 -8.953 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.704 4.842 -9.718 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.965 4.625 -9.094 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.866 3.797 -10.666 1.00 0.00 C ATOM 279 CE2 PHE A 19 -5.127 3.580 -10.042 1.00 0.00 C ATOM 280 CZ PHE A 19 -4.072 3.187 -10.807 1.00 0.00 C ATOM 0 H PHE A 19 -3.817 7.301 -5.749 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.457 5.004 -6.638 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.541 6.549 -7.448 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.306 7.274 -8.458 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.745 5.325 -9.605 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.801 4.936 -8.485 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.030 3.487 -11.275 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.087 3.098 -10.156 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.193 2.390 -11.526 1.00 0.00 H new ATOM 289 N PHE A 20 -1.091 7.845 -7.621 1.00 0.00 N ATOM 290 CA PHE A 20 0.143 8.439 -8.100 1.00 0.00 C ATOM 291 C PHE A 20 1.344 7.940 -7.292 1.00 0.00 C ATOM 292 O PHE A 20 2.366 7.561 -7.862 1.00 0.00 O ATOM 293 CB PHE A 20 0.015 9.953 -7.913 1.00 0.00 C ATOM 294 CG PHE A 20 0.580 10.774 -9.074 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.806 10.476 -9.582 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.142 11.801 -9.596 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.332 11.239 -10.660 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.384 12.563 -10.672 1.00 0.00 C ATOM 299 CZ PHE A 20 1.609 12.265 -11.181 1.00 0.00 C ATOM 0 H PHE A 20 -1.866 8.500 -7.514 1.00 0.00 H new ATOM 0 HA PHE A 20 0.302 8.169 -9.144 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.037 10.205 -7.782 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.528 10.240 -6.995 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.379 9.660 -9.167 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.115 12.037 -9.192 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.305 11.004 -11.065 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.189 13.379 -11.086 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.008 12.844 -12.000 1.00 0.00 H new ATOM 308 N ALA A 21 1.177 7.953 -5.979 1.00 0.00 N ATOM 309 CA ALA A 21 2.233 7.505 -5.085 1.00 0.00 C ATOM 310 C ALA A 21 2.265 5.975 -5.067 1.00 0.00 C ATOM 311 O ALA A 21 3.328 5.374 -4.922 1.00 0.00 O ATOM 312 CB ALA A 21 2.013 8.099 -3.693 1.00 0.00 C ATOM 0 H ALA A 21 0.327 8.267 -5.511 1.00 0.00 H new ATOM 0 HA ALA A 21 3.205 7.852 -5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.805 7.762 -3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.029 9.187 -3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.048 7.772 -3.306 1.00 0.00 H new ATOM 318 N GLU A 22 1.085 5.389 -5.217 1.00 0.00 N ATOM 319 CA GLU A 22 0.964 3.941 -5.220 1.00 0.00 C ATOM 320 C GLU A 22 1.871 3.335 -6.293 1.00 0.00 C ATOM 321 O GLU A 22 2.444 2.265 -6.094 1.00 0.00 O ATOM 322 CB GLU A 22 -0.489 3.513 -5.424 1.00 0.00 C ATOM 323 CG GLU A 22 -0.870 2.388 -4.460 1.00 0.00 C ATOM 324 CD GLU A 22 0.297 1.416 -4.262 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.511 0.594 -5.178 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.947 1.519 -3.201 1.00 0.00 O ATOM 0 H GLU A 22 0.205 5.891 -5.337 1.00 0.00 H new ATOM 0 HA GLU A 22 1.285 3.567 -4.248 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.148 4.367 -5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.633 3.180 -6.452 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.162 2.811 -3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.735 1.849 -4.848 1.00 0.00 H new ATOM 331 N ASP A 23 1.971 4.045 -7.407 1.00 0.00 N ATOM 332 CA ASP A 23 2.798 3.590 -8.512 1.00 0.00 C ATOM 333 C ASP A 23 4.273 3.733 -8.133 1.00 0.00 C ATOM 334 O ASP A 23 5.000 2.742 -8.065 1.00 0.00 O ATOM 335 CB ASP A 23 2.549 4.427 -9.768 1.00 0.00 C ATOM 336 CG ASP A 23 2.135 3.632 -11.007 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.748 2.564 -11.226 1.00 0.00 O ATOM 338 OD2 ASP A 23 1.216 4.107 -11.706 1.00 0.00 O ATOM 0 H ASP A 23 1.493 4.932 -7.568 1.00 0.00 H new ATOM 0 HA ASP A 23 2.544 2.550 -8.716 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.772 5.159 -9.549 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.456 4.985 -10.000 1.00 0.00 H new ATOM 342 N VAL A 24 4.673 4.973 -7.895 1.00 0.00 N ATOM 343 CA VAL A 24 6.048 5.258 -7.524 1.00 0.00 C ATOM 344 C VAL A 24 6.411 4.455 -6.274 1.00 0.00 C ATOM 345 O VAL A 24 7.141 3.468 -6.356 1.00 0.00 O ATOM 346 CB VAL A 24 6.240 6.767 -7.344 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.928 7.382 -8.563 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.904 7.459 -7.060 1.00 0.00 C ATOM 0 H VAL A 24 4.068 5.792 -7.952 1.00 0.00 H new ATOM 0 HA VAL A 24 6.730 4.950 -8.317 1.00 0.00 H new ATOM 0 HB VAL A 24 6.888 6.922 -6.481 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.052 8.454 -8.409 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.906 6.920 -8.701 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.318 7.211 -9.450 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.068 8.529 -6.936 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.222 7.290 -7.894 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.469 7.051 -6.148 1.00 0.00 H new ATOM 358 N GLY A 25 5.888 4.910 -5.146 1.00 0.00 N ATOM 359 CA GLY A 25 6.148 4.245 -3.879 1.00 0.00 C ATOM 360 C GLY A 25 6.217 2.728 -4.060 1.00 0.00 C ATOM 361 O GLY A 25 6.946 2.047 -3.341 1.00 0.00 O ATOM 0 H GLY A 25 5.286 5.731 -5.082 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.086 4.608 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.363 4.494 -3.165 1.00 0.00 H new ATOM 365 N SER A 26 5.448 2.243 -5.024 1.00 0.00 N ATOM 366 CA SER A 26 5.413 0.819 -5.308 1.00 0.00 C ATOM 367 C SER A 26 5.560 0.582 -6.812 1.00 0.00 C ATOM 368 O SER A 26 4.651 0.057 -7.454 1.00 0.00 O ATOM 369 CB SER A 26 4.117 0.186 -4.795 1.00 0.00 C ATOM 370 OG SER A 26 4.327 -0.574 -3.607 1.00 0.00 O ATOM 0 H SER A 26 4.844 2.811 -5.618 1.00 0.00 H new ATOM 0 HA SER A 26 6.247 0.346 -4.789 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.384 0.969 -4.600 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.697 -0.458 -5.568 1.00 0.00 H new ATOM 0 HG SER A 26 3.476 -0.960 -3.311 1.00 0.00 H new ATOM 375 N ASN A 27 6.712 0.979 -7.332 1.00 0.00 N ATOM 376 CA ASN A 27 6.990 0.817 -8.749 1.00 0.00 C ATOM 377 C ASN A 27 6.438 -0.529 -9.220 1.00 0.00 C ATOM 378 O ASN A 27 5.783 -0.606 -10.259 1.00 0.00 O ATOM 379 CB ASN A 27 8.496 0.832 -9.019 1.00 0.00 C ATOM 380 CG ASN A 27 8.829 1.733 -10.211 1.00 0.00 C ATOM 381 OD1 ASN A 27 7.961 2.277 -10.873 1.00 0.00 O ATOM 382 ND2 ASN A 27 10.132 1.858 -10.446 1.00 0.00 N ATOM 0 H ASN A 27 7.464 1.413 -6.797 1.00 0.00 H new ATOM 0 HA ASN A 27 6.520 1.643 -9.283 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.025 1.184 -8.133 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.844 -0.182 -9.216 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.457 2.437 -11.220 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.806 1.375 -9.852 1.00 0.00 H new ATOM 388 N LYS A 28 6.725 -1.557 -8.436 1.00 0.00 N ATOM 389 CA LYS A 28 6.264 -2.897 -8.761 1.00 0.00 C ATOM 390 C LYS A 28 6.123 -3.710 -7.473 1.00 0.00 C ATOM 391 O LYS A 28 7.067 -4.374 -7.046 1.00 0.00 O ATOM 392 CB LYS A 28 7.186 -3.544 -9.798 1.00 0.00 C ATOM 393 CG LYS A 28 7.414 -2.608 -10.987 1.00 0.00 C ATOM 394 CD LYS A 28 8.248 -3.293 -12.071 1.00 0.00 C ATOM 395 CE LYS A 28 7.494 -3.328 -13.402 1.00 0.00 C ATOM 396 NZ LYS A 28 7.092 -1.963 -13.806 1.00 0.00 N ATOM 0 H LYS A 28 7.271 -1.490 -7.577 1.00 0.00 H new ATOM 0 HA LYS A 28 5.278 -2.858 -9.224 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.142 -3.791 -9.336 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.748 -4.480 -10.146 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.454 -2.300 -11.402 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.921 -1.703 -10.651 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.192 -2.763 -12.198 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.492 -4.309 -11.760 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.125 -3.771 -14.173 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.612 -3.961 -13.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.110 -1.889 -14.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.130 -1.768 -13.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.753 -1.271 -13.398 1.00 0.00 H new ATOM 406 N GLY A 29 4.937 -3.632 -6.889 1.00 0.00 N ATOM 407 CA GLY A 29 4.659 -4.352 -5.658 1.00 0.00 C ATOM 408 C GLY A 29 5.466 -3.777 -4.493 1.00 0.00 C ATOM 409 O GLY A 29 5.005 -3.776 -3.352 1.00 0.00 O ATOM 0 H GLY A 29 4.157 -3.081 -7.246 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.594 -4.294 -5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.901 -5.407 -5.787 1.00 0.00 H new ATOM 413 N ALA A 30 6.659 -3.301 -4.818 1.00 0.00 N ATOM 414 CA ALA A 30 7.536 -2.725 -3.813 1.00 0.00 C ATOM 415 C ALA A 30 8.989 -2.848 -4.279 1.00 0.00 C ATOM 416 O ALA A 30 9.915 -2.648 -3.493 1.00 0.00 O ATOM 417 CB ALA A 30 7.295 -3.415 -2.469 1.00 0.00 C ATOM 0 H ALA A 30 7.039 -3.303 -5.765 1.00 0.00 H new ATOM 0 HA ALA A 30 7.321 -1.665 -3.679 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.953 -2.983 -1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.257 -3.274 -2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.503 -4.481 -2.565 1.00 0.00 H new ATOM 423 N ILE A 31 9.143 -3.174 -5.554 1.00 0.00 N ATOM 424 CA ILE A 31 10.466 -3.326 -6.132 1.00 0.00 C ATOM 425 C ILE A 31 11.418 -2.315 -5.490 1.00 0.00 C ATOM 426 O ILE A 31 12.604 -2.594 -5.321 1.00 0.00 O ATOM 427 CB ILE A 31 10.399 -3.222 -7.658 1.00 0.00 C ATOM 428 CG1 ILE A 31 10.851 -4.527 -8.316 1.00 0.00 C ATOM 429 CG2 ILE A 31 11.199 -2.020 -8.162 1.00 0.00 C ATOM 430 CD1 ILE A 31 10.633 -4.482 -9.830 1.00 0.00 C ATOM 0 H ILE A 31 8.373 -3.337 -6.203 1.00 0.00 H new ATOM 0 HA ILE A 31 10.862 -4.319 -5.919 1.00 0.00 H new ATOM 0 HB ILE A 31 9.360 -3.059 -7.944 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.906 -4.700 -8.102 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.298 -5.364 -7.890 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.134 -1.970 -9.249 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.791 -1.105 -7.732 1.00 0.00 H new ATOM 0 HG23 ILE A 31 12.242 -2.127 -7.865 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.963 -5.422 -10.273 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.574 -4.333 -10.041 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.207 -3.659 -10.256 1.00 0.00 H new ATOM 441 N ILE A 32 10.863 -1.162 -5.147 1.00 0.00 N ATOM 442 CA ILE A 32 11.647 -0.108 -4.526 1.00 0.00 C ATOM 443 C ILE A 32 11.374 -0.096 -3.021 1.00 0.00 C ATOM 444 O ILE A 32 10.241 -0.301 -2.590 1.00 0.00 O ATOM 445 CB ILE A 32 11.381 1.233 -5.211 1.00 0.00 C ATOM 446 CG1 ILE A 32 10.053 1.206 -5.971 1.00 0.00 C ATOM 447 CG2 ILE A 32 12.550 1.630 -6.115 1.00 0.00 C ATOM 448 CD1 ILE A 32 8.869 1.107 -5.005 1.00 0.00 C ATOM 0 H ILE A 32 9.879 -0.934 -5.288 1.00 0.00 H new ATOM 0 HA ILE A 32 12.712 -0.298 -4.656 1.00 0.00 H new ATOM 0 HB ILE A 32 11.296 1.999 -4.440 1.00 0.00 H new ATOM 0 HG12 ILE A 32 9.958 2.107 -6.577 1.00 0.00 H new ATOM 0 HG13 ILE A 32 10.039 0.359 -6.656 1.00 0.00 H new ATOM 0 HG21 ILE A 32 12.334 2.587 -6.589 1.00 0.00 H new ATOM 0 HG22 ILE A 32 13.458 1.717 -5.518 1.00 0.00 H new ATOM 0 HG23 ILE A 32 12.692 0.869 -6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 32 7.938 1.090 -5.571 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.954 0.192 -4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.871 1.968 -4.337 1.00 0.00 H new ATOM 459 N GLY A 33 12.432 0.150 -2.262 1.00 0.00 N ATOM 460 CA GLY A 33 12.321 0.193 -0.814 1.00 0.00 C ATOM 461 C GLY A 33 13.064 1.402 -0.242 1.00 0.00 C ATOM 462 O GLY A 33 12.586 2.531 -0.339 1.00 0.00 O ATOM 0 H GLY A 33 13.370 0.322 -2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.270 0.239 -0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.728 -0.724 -0.387 1.00 0.00 H new ATOM 466 N LEU A 34 14.220 1.124 0.341 1.00 0.00 N ATOM 467 CA LEU A 34 15.034 2.175 0.927 1.00 0.00 C ATOM 468 C LEU A 34 15.298 3.255 -0.122 1.00 0.00 C ATOM 469 O LEU A 34 15.644 4.386 0.219 1.00 0.00 O ATOM 470 CB LEU A 34 16.308 1.587 1.539 1.00 0.00 C ATOM 471 CG LEU A 34 16.398 1.622 3.066 1.00 0.00 C ATOM 472 CD1 LEU A 34 16.953 2.961 3.552 1.00 0.00 C ATOM 473 CD2 LEU A 34 15.044 1.298 3.701 1.00 0.00 C ATOM 0 H LEU A 34 14.613 0.186 0.420 1.00 0.00 H new ATOM 0 HA LEU A 34 14.503 2.654 1.750 1.00 0.00 H new ATOM 0 HB2 LEU A 34 16.399 0.551 1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 34 17.164 2.125 1.132 1.00 0.00 H new ATOM 0 HG LEU A 34 17.097 0.849 3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 34 17.006 2.959 4.641 1.00 0.00 H new ATOM 0 HD12 LEU A 34 17.951 3.112 3.140 1.00 0.00 H new ATOM 0 HD13 LEU A 34 16.298 3.768 3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 34 15.135 1.329 4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 34 14.305 2.031 3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 34 14.726 0.302 3.392 1.00 0.00 H new ATOM 484 N MET A 35 15.126 2.872 -1.379 1.00 0.00 N ATOM 485 CA MET A 35 15.340 3.794 -2.480 1.00 0.00 C ATOM 486 C MET A 35 14.055 4.552 -2.819 1.00 0.00 C ATOM 487 O MET A 35 14.085 5.527 -3.569 1.00 0.00 O ATOM 488 CB MET A 35 15.817 3.018 -3.710 1.00 0.00 C ATOM 489 CG MET A 35 17.224 3.456 -4.123 1.00 0.00 C ATOM 490 SD MET A 35 18.162 2.044 -4.685 1.00 0.00 S ATOM 491 CE MET A 35 18.947 1.565 -3.156 1.00 0.00 C ATOM 0 H MET A 35 14.840 1.934 -1.659 1.00 0.00 H new ATOM 0 HA MET A 35 16.097 4.519 -2.181 1.00 0.00 H new ATOM 0 HB2 MET A 35 15.814 1.950 -3.494 1.00 0.00 H new ATOM 0 HB3 MET A 35 15.125 3.179 -4.537 1.00 0.00 H new ATOM 0 HG2 MET A 35 17.164 4.202 -4.916 1.00 0.00 H new ATOM 0 HG3 MET A 35 17.730 3.927 -3.280 1.00 0.00 H new ATOM 0 HE1 MET A 35 19.575 0.691 -3.328 1.00 0.00 H new ATOM 0 HE2 MET A 35 19.561 2.387 -2.789 1.00 0.00 H new ATOM 0 HE3 MET A 35 18.184 1.324 -2.416 1.00 0.00 H new ATOM 499 N VAL A 36 12.958 4.074 -2.252 1.00 0.00 N ATOM 500 CA VAL A 36 11.665 4.694 -2.484 1.00 0.00 C ATOM 501 C VAL A 36 11.779 6.203 -2.254 1.00 0.00 C ATOM 502 O VAL A 36 10.949 6.973 -2.737 1.00 0.00 O ATOM 503 CB VAL A 36 10.602 4.034 -1.606 1.00 0.00 C ATOM 504 CG1 VAL A 36 9.240 4.703 -1.796 1.00 0.00 C ATOM 505 CG2 VAL A 36 10.518 2.531 -1.880 1.00 0.00 C ATOM 0 H VAL A 36 12.938 3.264 -1.632 1.00 0.00 H new ATOM 0 HA VAL A 36 11.351 4.545 -3.517 1.00 0.00 H new ATOM 0 HB VAL A 36 10.898 4.168 -0.566 1.00 0.00 H new ATOM 0 HG11 VAL A 36 8.502 4.214 -1.160 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.311 5.756 -1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.934 4.616 -2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.754 2.087 -1.242 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.258 2.366 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.482 2.068 -1.668 1.00 0.00 H new ATOM 515 N GLY A 37 12.813 6.580 -1.516 1.00 0.00 N ATOM 516 CA GLY A 37 13.045 7.982 -1.216 1.00 0.00 C ATOM 517 C GLY A 37 14.343 8.167 -0.427 1.00 0.00 C ATOM 518 O GLY A 37 14.441 9.060 0.414 1.00 0.00 O ATOM 0 H GLY A 37 13.499 5.939 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.095 8.553 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.207 8.378 -0.642 1.00 0.00 H new ATOM 522 N GLY A 38 15.307 7.307 -0.725 1.00 0.00 N ATOM 523 CA GLY A 38 16.594 7.363 -0.053 1.00 0.00 C ATOM 524 C GLY A 38 17.696 7.803 -1.018 1.00 0.00 C ATOM 525 O GLY A 38 17.723 8.955 -1.452 1.00 0.00 O ATOM 0 H GLY A 38 15.222 6.568 -1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.541 8.058 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.836 6.384 0.359 1.00 0.00 H new ATOM 529 N VAL A 39 18.580 6.866 -1.325 1.00 0.00 N ATOM 530 CA VAL A 39 19.683 7.143 -2.230 1.00 0.00 C ATOM 531 C VAL A 39 19.161 7.169 -3.668 1.00 0.00 C ATOM 532 O VAL A 39 19.856 7.623 -4.577 1.00 0.00 O ATOM 533 CB VAL A 39 20.802 6.123 -2.018 1.00 0.00 C ATOM 534 CG1 VAL A 39 21.997 6.425 -2.926 1.00 0.00 C ATOM 535 CG2 VAL A 39 21.228 6.072 -0.550 1.00 0.00 C ATOM 0 H VAL A 39 18.555 5.913 -0.963 1.00 0.00 H new ATOM 0 HA VAL A 39 20.112 8.123 -2.022 1.00 0.00 H new ATOM 0 HB VAL A 39 20.415 5.140 -2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 39 22.779 5.685 -2.756 1.00 0.00 H new ATOM 0 HG12 VAL A 39 21.681 6.386 -3.968 1.00 0.00 H new ATOM 0 HG13 VAL A 39 22.383 7.419 -2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 39 22.025 5.339 -0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 39 21.588 7.054 -0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 39 20.375 5.788 0.067 1.00 0.00 H new ATOM 545 N VAL A 40 17.942 6.678 -3.832 1.00 0.00 N ATOM 546 CA VAL A 40 17.320 6.638 -5.144 1.00 0.00 C ATOM 547 C VAL A 40 18.266 5.956 -6.133 1.00 0.00 C ATOM 548 O VAL A 40 19.391 5.606 -5.779 1.00 0.00 O ATOM 549 CB VAL A 40 16.921 8.051 -5.576 1.00 0.00 C ATOM 550 CG1 VAL A 40 17.789 8.534 -6.741 1.00 0.00 C ATOM 551 CG2 VAL A 40 15.435 8.116 -5.934 1.00 0.00 C ATOM 0 H VAL A 40 17.368 6.304 -3.077 1.00 0.00 H new ATOM 0 HA VAL A 40 16.403 6.049 -5.114 1.00 0.00 H new ATOM 0 HB VAL A 40 17.091 8.720 -4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 40 17.485 9.540 -7.029 1.00 0.00 H new ATOM 0 HG12 VAL A 40 18.835 8.545 -6.435 1.00 0.00 H new ATOM 0 HG13 VAL A 40 17.666 7.861 -7.590 1.00 0.00 H new ATOM 0 HG21 VAL A 40 15.178 9.131 -6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 40 15.228 7.429 -6.754 1.00 0.00 H new ATOM 0 HG23 VAL A 40 14.839 7.835 -5.066 1.00 0.00 H new ATOM 561 N ILE A 41 17.776 5.787 -7.351 1.00 0.00 N ATOM 562 CA ILE A 41 18.565 5.152 -8.395 1.00 0.00 C ATOM 563 C ILE A 41 19.817 5.990 -8.662 1.00 0.00 C ATOM 564 O ILE A 41 19.839 7.187 -8.380 1.00 0.00 O ATOM 565 CB ILE A 41 17.710 4.908 -9.639 1.00 0.00 C ATOM 566 CG1 ILE A 41 16.286 4.501 -9.256 1.00 0.00 C ATOM 567 CG2 ILE A 41 18.369 3.884 -10.565 1.00 0.00 C ATOM 568 CD1 ILE A 41 16.290 3.566 -8.044 1.00 0.00 C ATOM 0 H ILE A 41 16.842 6.078 -7.640 1.00 0.00 H new ATOM 0 HA ILE A 41 18.903 4.167 -8.072 1.00 0.00 H new ATOM 0 HB ILE A 41 17.639 5.844 -10.192 1.00 0.00 H new ATOM 0 HG12 ILE A 41 15.698 5.391 -9.032 1.00 0.00 H new ATOM 0 HG13 ILE A 41 15.806 4.006 -10.100 1.00 0.00 H new ATOM 0 HG21 ILE A 41 17.740 3.729 -11.442 1.00 0.00 H new ATOM 0 HG22 ILE A 41 19.345 4.253 -10.879 1.00 0.00 H new ATOM 0 HG23 ILE A 41 18.491 2.940 -10.035 1.00 0.00 H new ATOM 0 HD11 ILE A 41 15.265 3.292 -7.793 1.00 0.00 H new ATOM 0 HD12 ILE A 41 16.859 2.667 -8.280 1.00 0.00 H new ATOM 0 HD13 ILE A 41 16.749 4.073 -7.195 1.00 0.00 H new ATOM 579 N ALA A 42 20.827 5.328 -9.205 1.00 0.00 N ATOM 580 CA ALA A 42 22.080 5.996 -9.514 1.00 0.00 C ATOM 581 C ALA A 42 22.581 6.733 -8.269 1.00 0.00 C ATOM 582 O ALA A 42 23.423 6.218 -7.535 1.00 0.00 O ATOM 583 CB ALA A 42 21.878 6.935 -10.705 1.00 0.00 C ATOM 0 H ALA A 42 20.804 4.336 -9.439 1.00 0.00 H new ATOM 0 HA ALA A 42 22.842 5.270 -9.797 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.818 7.436 -10.937 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.551 6.359 -11.571 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.121 7.679 -10.457 1.00 0.00 H new TER 589 ALA A 42