USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 3 THR OG1 : rot 110:sc= 0.382 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -1.64 K(o=-1.3,f=-3!) USER MOD Set 2.1: A 1 ASN : amide:sc= 0.554 K(o=0.68,f=-5!) USER MOD Set 2.2: A 4 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 1 ASN N :NH3+ -157:sc= 0.611 (180deg=0.345) USER MOD Single : A 2 SER OG : rot -34:sc= 0.282 USER MOD Single : A 7 GLN : amide:sc=-0.00365 X(o=-0.0037,f=0) USER MOD Single : A 18 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -10.361 -7.625 -3.319 1.00 0.00 N ATOM 2 CA ASN A 1 -9.233 -7.116 -4.120 1.00 0.00 C ATOM 3 C ASN A 1 -8.137 -6.572 -3.169 1.00 0.00 C ATOM 4 O ASN A 1 -8.416 -5.654 -2.399 1.00 0.00 O ATOM 5 CB ASN A 1 -9.741 -6.029 -5.101 1.00 0.00 C ATOM 6 CG ASN A 1 -10.347 -4.797 -4.423 1.00 0.00 C ATOM 7 OD1 ASN A 1 -10.965 -4.893 -3.363 1.00 0.00 O ATOM 8 ND2 ASN A 1 -10.190 -3.633 -5.052 1.00 0.00 N ATOM 0 H1 ASN A 1 -10.899 -8.318 -3.878 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.997 -8.081 -2.458 1.00 0.00 H new ATOM 0 H3 ASN A 1 -10.984 -6.835 -3.055 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.795 -7.918 -4.714 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.911 -5.710 -5.732 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -10.489 -6.472 -5.758 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -10.589 -2.782 -4.656 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.671 -3.593 -5.929 1.00 0.00 H new ATOM 17 N SER A 2 -6.907 -7.130 -3.164 1.00 0.00 N ATOM 18 CA SER A 2 -5.867 -6.784 -2.193 1.00 0.00 C ATOM 19 C SER A 2 -5.364 -5.336 -2.343 1.00 0.00 C ATOM 20 O SER A 2 -4.555 -4.885 -1.533 1.00 0.00 O ATOM 21 CB SER A 2 -4.703 -7.768 -2.394 1.00 0.00 C ATOM 22 OG SER A 2 -3.741 -7.623 -1.372 1.00 0.00 O ATOM 0 H SER A 2 -6.614 -7.836 -3.840 1.00 0.00 H new ATOM 0 HA SER A 2 -6.287 -6.856 -1.190 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.082 -8.790 -2.400 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.238 -7.595 -3.364 1.00 0.00 H new ATOM 0 HG SER A 2 -3.684 -6.681 -1.108 1.00 0.00 H new ATOM 28 N THR A 3 -5.824 -4.591 -3.354 1.00 0.00 N ATOM 29 CA THR A 3 -5.379 -3.225 -3.566 1.00 0.00 C ATOM 30 C THR A 3 -6.184 -2.233 -2.740 1.00 0.00 C ATOM 31 O THR A 3 -5.649 -1.193 -2.358 1.00 0.00 O ATOM 32 CB THR A 3 -5.465 -2.916 -5.065 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.805 -1.694 -5.315 1.00 0.00 O ATOM 34 CG2 THR A 3 -6.908 -2.798 -5.571 1.00 0.00 C ATOM 0 H THR A 3 -6.507 -4.920 -4.036 1.00 0.00 H new ATOM 0 HA THR A 3 -4.347 -3.124 -3.231 1.00 0.00 H new ATOM 0 HB THR A 3 -4.997 -3.747 -5.593 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.977 -1.865 -5.810 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.902 -2.579 -6.639 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.433 -3.737 -5.396 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.416 -1.994 -5.038 1.00 0.00 H new ATOM 42 N THR A 4 -7.442 -2.565 -2.435 1.00 0.00 N ATOM 43 CA THR A 4 -8.219 -1.816 -1.457 1.00 0.00 C ATOM 44 C THR A 4 -7.539 -1.951 -0.096 1.00 0.00 C ATOM 45 O THR A 4 -7.545 -1.010 0.695 1.00 0.00 O ATOM 46 CB THR A 4 -9.661 -2.347 -1.409 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.276 -2.125 -2.658 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.493 -1.630 -0.339 1.00 0.00 C ATOM 0 H THR A 4 -7.940 -3.350 -2.855 1.00 0.00 H new ATOM 0 HA THR A 4 -8.264 -0.763 -1.736 1.00 0.00 H new ATOM 0 HB THR A 4 -9.616 -3.409 -1.169 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.196 -2.463 -2.635 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.506 -2.033 -0.335 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.038 -1.784 0.639 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.527 -0.563 -0.559 1.00 0.00 H new ATOM 56 N PHE A 5 -6.931 -3.117 0.155 1.00 0.00 N ATOM 57 CA PHE A 5 -6.223 -3.376 1.390 1.00 0.00 C ATOM 58 C PHE A 5 -5.006 -2.476 1.515 1.00 0.00 C ATOM 59 O PHE A 5 -4.936 -1.701 2.469 1.00 0.00 O ATOM 60 CB PHE A 5 -5.902 -4.879 1.493 1.00 0.00 C ATOM 61 CG PHE A 5 -4.813 -5.121 2.517 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.038 -4.667 3.829 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.491 -5.297 2.065 1.00 0.00 C ATOM 64 CE1 PHE A 5 -3.964 -4.264 4.635 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.414 -4.925 2.883 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.646 -4.384 4.160 1.00 0.00 C ATOM 0 H PHE A 5 -6.923 -3.899 -0.499 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.854 -3.129 2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.800 -5.430 1.772 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.585 -5.256 0.521 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.045 -4.629 4.218 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.306 -5.719 1.088 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.149 -3.862 5.620 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.402 -5.055 2.530 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.817 -4.062 4.772 1.00 0.00 H new ATOM 76 N HIS A 6 -4.051 -2.567 0.591 1.00 0.00 N ATOM 77 CA HIS A 6 -2.755 -1.973 0.923 1.00 0.00 C ATOM 78 C HIS A 6 -2.748 -0.462 0.822 1.00 0.00 C ATOM 79 O HIS A 6 -1.966 0.179 1.514 1.00 0.00 O ATOM 80 CB HIS A 6 -1.597 -2.546 0.097 1.00 0.00 C ATOM 81 CG HIS A 6 -1.863 -2.726 -1.366 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.463 -3.869 -2.056 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.280 -1.788 -2.262 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.643 -3.568 -3.344 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.103 -2.318 -3.524 1.00 0.00 N ATOM 0 H HIS A 6 -4.133 -3.009 -0.325 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.598 -2.247 1.966 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.735 -1.889 0.212 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.320 -3.513 0.518 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.111 -4.742 -1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.676 -0.811 -2.028 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.441 -4.254 -4.153 1.00 0.00 H new ATOM 94 N GLN A 7 -3.686 0.078 0.058 1.00 0.00 N ATOM 95 CA GLN A 7 -4.032 1.482 -0.124 1.00 0.00 C ATOM 96 C GLN A 7 -3.784 2.238 1.178 1.00 0.00 C ATOM 97 O GLN A 7 -3.230 3.315 1.168 1.00 0.00 O ATOM 98 CB GLN A 7 -5.533 1.610 -0.529 1.00 0.00 C ATOM 99 CG GLN A 7 -5.681 2.421 -1.804 1.00 0.00 C ATOM 100 CD GLN A 7 -7.037 3.112 -1.916 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.098 4.316 -2.154 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.130 2.365 -1.744 1.00 0.00 N ATOM 0 H GLN A 7 -4.287 -0.519 -0.510 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.413 1.907 -0.915 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.961 0.618 -0.672 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.092 2.086 0.277 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.892 3.172 -1.844 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.541 1.765 -2.664 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.041 1.368 -1.548 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.054 2.791 -1.809 1.00 0.00 H new ATOM 111 N ALA A 8 -4.180 1.637 2.293 1.00 0.00 N ATOM 112 CA ALA A 8 -4.345 2.157 3.619 1.00 0.00 C ATOM 113 C ALA A 8 -3.203 1.878 4.552 1.00 0.00 C ATOM 114 O ALA A 8 -3.479 1.725 5.743 1.00 0.00 O ATOM 115 CB ALA A 8 -5.567 1.423 4.159 1.00 0.00 C ATOM 0 H ALA A 8 -4.420 0.646 2.270 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.423 3.243 3.565 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.772 1.757 5.176 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.429 1.636 3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.375 0.350 4.162 1.00 0.00 H new ATOM 121 N LEU A 9 -1.965 1.734 4.068 1.00 0.00 N ATOM 122 CA LEU A 9 -1.021 1.050 4.942 1.00 0.00 C ATOM 123 C LEU A 9 -0.823 1.893 6.193 1.00 0.00 C ATOM 124 O LEU A 9 -0.995 1.425 7.316 1.00 0.00 O ATOM 125 CB LEU A 9 0.270 0.707 4.167 1.00 0.00 C ATOM 126 CG LEU A 9 0.239 -0.761 3.669 1.00 0.00 C ATOM 127 CD1 LEU A 9 0.888 -0.918 2.299 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.041 -1.699 4.570 1.00 0.00 C ATOM 0 H LEU A 9 -1.619 2.050 3.162 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.404 0.086 5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.380 1.382 3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.137 0.860 4.810 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.822 -1.012 3.656 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.842 -1.963 1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.357 -0.303 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.929 -0.600 2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.987 -2.715 4.178 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.081 -1.375 4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.627 -1.677 5.578 1.00 0.00 H new ATOM 140 N LEU A 10 -0.618 3.166 5.910 1.00 0.00 N ATOM 141 CA LEU A 10 -0.699 4.332 6.779 1.00 0.00 C ATOM 142 C LEU A 10 -1.475 5.486 6.150 1.00 0.00 C ATOM 143 O LEU A 10 -1.660 6.520 6.789 1.00 0.00 O ATOM 144 CB LEU A 10 0.693 4.852 7.100 1.00 0.00 C ATOM 145 CG LEU A 10 1.469 3.693 7.697 1.00 0.00 C ATOM 146 CD1 LEU A 10 2.477 3.197 6.690 1.00 0.00 C ATOM 147 CD2 LEU A 10 2.159 4.140 8.975 1.00 0.00 C ATOM 0 H LEU A 10 -0.362 3.441 4.962 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.220 3.997 7.676 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.184 5.223 6.200 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.642 5.685 7.801 1.00 0.00 H new ATOM 0 HG LEU A 10 0.787 2.879 7.943 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.037 2.364 7.115 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.959 2.864 5.790 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.164 4.004 6.436 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.715 3.304 9.400 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.846 4.956 8.751 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.412 4.481 9.692 1.00 0.00 H new ATOM 159 N ASP A 11 -1.885 5.323 4.894 1.00 0.00 N ATOM 160 CA ASP A 11 -2.298 6.450 4.043 1.00 0.00 C ATOM 161 C ASP A 11 -2.678 5.967 2.642 1.00 0.00 C ATOM 162 O ASP A 11 -1.882 5.223 2.092 1.00 0.00 O ATOM 163 CB ASP A 11 -1.134 7.424 3.875 1.00 0.00 C ATOM 164 CG ASP A 11 -1.540 8.707 3.157 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.891 9.683 3.813 1.00 0.00 O ATOM 166 OD2 ASP A 11 -1.478 8.675 1.794 1.00 0.00 O ATOM 0 H ASP A 11 -1.942 4.414 4.434 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.152 6.927 4.524 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.730 7.674 4.856 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.335 6.937 3.316 1.00 0.00 H new ATOM 172 N PRO A 12 -3.786 6.422 2.024 1.00 0.00 N ATOM 173 CA PRO A 12 -4.266 6.017 0.693 1.00 0.00 C ATOM 174 C PRO A 12 -3.224 5.736 -0.370 1.00 0.00 C ATOM 175 O PRO A 12 -3.517 4.851 -1.167 1.00 0.00 O ATOM 176 CB PRO A 12 -5.212 7.139 0.270 1.00 0.00 C ATOM 177 CG PRO A 12 -5.845 7.550 1.591 1.00 0.00 C ATOM 178 CD PRO A 12 -4.718 7.378 2.606 1.00 0.00 C ATOM 0 HA PRO A 12 -4.735 5.037 0.781 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.678 7.965 -0.199 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.957 6.793 -0.447 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.201 8.580 1.560 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.702 6.923 1.836 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.225 8.330 2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.104 7.014 3.558 1.00 0.00 H new ATOM 186 N ARG A 13 -2.048 6.374 -0.445 1.00 0.00 N ATOM 187 CA ARG A 13 -1.065 5.650 -1.246 1.00 0.00 C ATOM 188 C ARG A 13 0.378 5.826 -0.764 1.00 0.00 C ATOM 189 O ARG A 13 1.299 5.993 -1.561 1.00 0.00 O ATOM 190 CB ARG A 13 -1.188 5.993 -2.749 1.00 0.00 C ATOM 191 CG ARG A 13 -2.543 6.481 -3.302 1.00 0.00 C ATOM 192 CD ARG A 13 -2.390 6.959 -4.752 1.00 0.00 C ATOM 193 NE ARG A 13 -1.565 8.165 -4.846 1.00 0.00 N ATOM 194 CZ ARG A 13 -1.051 8.623 -5.996 1.00 0.00 C ATOM 195 NH1 ARG A 13 -1.433 8.115 -7.177 1.00 0.00 N ATOM 196 NH2 ARG A 13 -0.133 9.592 -5.959 1.00 0.00 N ATOM 0 H ARG A 13 -1.779 7.264 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.305 4.596 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.447 6.761 -2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.905 5.104 -3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.274 5.674 -3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.924 7.293 -2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.942 6.166 -5.350 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.375 7.159 -5.174 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.371 8.685 -3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.126 7.367 -7.210 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.031 8.476 -8.042 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.169 9.975 -5.063 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.266 9.950 -6.827 1.00 0.00 H new ATOM 210 N VAL A 14 0.581 5.628 0.541 1.00 0.00 N ATOM 211 CA VAL A 14 1.896 5.236 1.060 1.00 0.00 C ATOM 212 C VAL A 14 2.220 3.846 0.522 1.00 0.00 C ATOM 213 O VAL A 14 3.373 3.536 0.261 1.00 0.00 O ATOM 214 CB VAL A 14 1.909 5.252 2.582 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.861 4.330 3.172 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.277 4.783 3.101 1.00 0.00 C ATOM 0 H VAL A 14 -0.141 5.731 1.254 1.00 0.00 H new ATOM 0 HA VAL A 14 2.654 5.947 0.731 1.00 0.00 H new ATOM 0 HB VAL A 14 1.698 6.278 2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.908 4.375 4.260 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.128 4.643 2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.048 3.308 2.842 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.277 4.798 4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.470 3.769 2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.055 5.449 2.729 1.00 0.00 H new ATOM 226 N ARG A 15 1.175 3.044 0.327 1.00 0.00 N ATOM 227 CA ARG A 15 1.171 1.723 -0.295 1.00 0.00 C ATOM 228 C ARG A 15 2.247 1.641 -1.402 1.00 0.00 C ATOM 229 O ARG A 15 3.056 0.719 -1.395 1.00 0.00 O ATOM 230 CB ARG A 15 -0.256 1.415 -0.820 1.00 0.00 C ATOM 231 CG ARG A 15 -0.659 2.250 -2.025 1.00 0.00 C ATOM 232 CD ARG A 15 -0.383 1.574 -3.373 1.00 0.00 C ATOM 233 NE ARG A 15 -1.579 0.926 -3.930 1.00 0.00 N ATOM 234 CZ ARG A 15 -2.671 1.559 -4.400 1.00 0.00 C ATOM 235 NH1 ARG A 15 -2.818 2.883 -4.257 1.00 0.00 N ATOM 236 NH2 ARG A 15 -3.629 0.863 -5.026 1.00 0.00 N ATOM 0 H ARG A 15 0.239 3.322 0.622 1.00 0.00 H new ATOM 0 HA ARG A 15 1.429 0.960 0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.316 0.359 -1.085 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.973 1.583 -0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.722 2.479 -1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.126 3.200 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.013 2.317 -4.080 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.405 0.831 -3.249 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.582 -0.093 -3.964 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.096 3.428 -3.786 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.652 3.346 -4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.531 -0.145 -5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.457 1.341 -5.382 1.00 0.00 H new ATOM 250 N GLY A 16 2.307 2.626 -2.311 1.00 0.00 N ATOM 251 CA GLY A 16 3.112 2.592 -3.521 1.00 0.00 C ATOM 252 C GLY A 16 4.612 2.726 -3.259 1.00 0.00 C ATOM 253 O GLY A 16 5.401 2.369 -4.132 1.00 0.00 O ATOM 0 H GLY A 16 1.776 3.491 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.925 1.655 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.793 3.397 -4.183 1.00 0.00 H new ATOM 257 N LEU A 17 5.031 3.229 -2.089 1.00 0.00 N ATOM 258 CA LEU A 17 6.408 3.439 -1.749 1.00 0.00 C ATOM 259 C LEU A 17 6.960 2.182 -1.088 1.00 0.00 C ATOM 260 O LEU A 17 8.101 2.183 -0.624 1.00 0.00 O ATOM 261 CB LEU A 17 6.597 4.572 -0.721 1.00 0.00 C ATOM 262 CG LEU A 17 5.517 5.618 -0.415 1.00 0.00 C ATOM 263 CD1 LEU A 17 6.259 6.897 -0.011 1.00 0.00 C ATOM 264 CD2 LEU A 17 4.609 5.949 -1.584 1.00 0.00 C ATOM 0 H LEU A 17 4.388 3.502 -1.346 1.00 0.00 H new ATOM 0 HA LEU A 17 6.919 3.693 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.838 4.091 0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.483 5.126 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 17 4.869 5.210 0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.536 7.680 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.872 6.700 0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.897 7.223 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.877 6.696 -1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.205 6.342 -2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.091 5.047 -1.909 1.00 0.00 H new ATOM 276 N TYR A 18 6.134 1.134 -1.021 1.00 0.00 N ATOM 277 CA TYR A 18 6.218 0.302 0.161 1.00 0.00 C ATOM 278 C TYR A 18 5.924 -1.164 -0.027 1.00 0.00 C ATOM 279 O TYR A 18 5.416 -1.808 0.892 1.00 0.00 O ATOM 280 CB TYR A 18 5.210 0.936 1.122 1.00 0.00 C ATOM 281 CG TYR A 18 5.739 1.070 2.507 1.00 0.00 C ATOM 282 CD1 TYR A 18 6.790 1.994 2.630 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.816 0.921 3.544 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.809 2.908 3.684 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.876 1.786 4.639 1.00 0.00 C ATOM 286 CZ TYR A 18 5.864 2.788 4.717 1.00 0.00 C ATOM 287 OH TYR A 18 5.894 3.650 5.774 1.00 0.00 O ATOM 0 H TYR A 18 5.447 0.861 -1.724 1.00 0.00 H new ATOM 0 HA TYR A 18 7.249 0.284 0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.929 1.921 0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.303 0.331 1.141 1.00 0.00 H new ATOM 0 HD1 TYR A 18 7.589 1.997 1.903 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.065 0.146 3.500 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.543 3.700 3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.155 1.686 5.437 1.00 0.00 H new ATOM 0 HH TYR A 18 6.251 4.514 5.481 1.00 0.00 H new ATOM 297 N PHE A 19 6.344 -1.706 -1.163 1.00 0.00 N ATOM 298 CA PHE A 19 6.427 -3.140 -1.291 1.00 0.00 C ATOM 299 C PHE A 19 7.813 -3.547 -1.792 1.00 0.00 C ATOM 300 O PHE A 19 7.957 -3.986 -2.932 1.00 0.00 O ATOM 301 CB PHE A 19 5.280 -3.616 -2.190 1.00 0.00 C ATOM 302 CG PHE A 19 3.970 -2.858 -2.033 1.00 0.00 C ATOM 303 CD1 PHE A 19 3.149 -3.044 -0.902 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.562 -1.949 -3.027 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.854 -2.514 -0.892 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.247 -1.472 -3.048 1.00 0.00 C ATOM 307 CZ PHE A 19 1.377 -1.793 -1.999 1.00 0.00 C ATOM 0 H PHE A 19 6.626 -1.179 -1.990 1.00 0.00 H new ATOM 0 HA PHE A 19 6.309 -3.629 -0.324 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.601 -3.542 -3.229 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.096 -4.671 -1.988 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.518 -3.593 -0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.266 -1.619 -3.776 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.219 -2.660 -0.030 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.905 -0.859 -3.869 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.342 -1.487 -2.041 1.00 0.00 H new ATOM 317 N PRO A 20 8.831 -3.441 -0.914 1.00 0.00 N ATOM 318 CA PRO A 20 10.176 -3.941 -1.166 1.00 0.00 C ATOM 319 C PRO A 20 10.168 -5.385 -1.680 1.00 0.00 C ATOM 320 O PRO A 20 9.556 -6.261 -1.071 1.00 0.00 O ATOM 321 CB PRO A 20 10.908 -3.825 0.171 1.00 0.00 C ATOM 322 CG PRO A 20 10.247 -2.612 0.817 1.00 0.00 C ATOM 323 CD PRO A 20 8.798 -2.677 0.334 1.00 0.00 C ATOM 0 HA PRO A 20 10.670 -3.366 -1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.786 -4.722 0.778 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.979 -3.676 0.034 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.307 -2.657 1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.729 -1.684 0.509 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.160 -3.162 1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.394 -1.678 0.171 1.00 0.00 H new ATOM 331 N ALA A 21 10.852 -5.625 -2.806 1.00 0.00 N ATOM 332 CA ALA A 21 10.930 -6.923 -3.460 1.00 0.00 C ATOM 333 C ALA A 21 12.054 -7.741 -2.826 1.00 0.00 C ATOM 334 O ALA A 21 13.035 -8.101 -3.476 1.00 0.00 O ATOM 335 CB ALA A 21 11.170 -6.707 -4.955 1.00 0.00 C ATOM 0 H ALA A 21 11.377 -4.899 -3.294 1.00 0.00 H new ATOM 0 HA ALA A 21 9.999 -7.475 -3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.230 -7.673 -5.457 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.347 -6.130 -5.376 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.104 -6.164 -5.099 1.00 0.00 H new ATOM 341 N GLY A 22 11.886 -8.031 -1.534 1.00 0.00 N ATOM 342 CA GLY A 22 12.807 -8.811 -0.721 1.00 0.00 C ATOM 343 C GLY A 22 12.579 -10.302 -0.959 1.00 0.00 C ATOM 344 O GLY A 22 12.259 -11.040 -0.028 1.00 0.00 O ATOM 0 H GLY A 22 11.071 -7.714 -1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.836 -8.548 -0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.663 -8.576 0.334 1.00 0.00 H new ATOM 348 N GLY A 23 12.746 -10.730 -2.215 1.00 0.00 N ATOM 349 CA GLY A 23 12.496 -12.091 -2.660 1.00 0.00 C ATOM 350 C GLY A 23 11.006 -12.290 -2.924 1.00 0.00 C ATOM 351 O GLY A 23 10.419 -11.401 -3.583 1.00 0.00 O ATOM 352 OXT GLY A 23 10.478 -13.327 -2.470 1.00 0.00 O ATOM 0 H GLY A 23 13.068 -10.117 -2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.065 -12.296 -3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.837 -12.798 -1.904 1.00 0.00 H new TER 356 GLY A 23