USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -120:sc= -1.49! (180deg=-2.96!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 48:sc= 0.266 USER MOD Single : A 7 GLN : amide:sc= -1.02 K(o=-1,f=-0.064) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.076 K(o=-0.076,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 14.529 -4.403 6.705 1.00 0.00 N ATOM 2 CA TYR A 1 14.146 -2.996 6.634 1.00 0.00 C ATOM 3 C TYR A 1 13.147 -2.762 5.525 1.00 0.00 C ATOM 4 O TYR A 1 13.450 -2.876 4.333 1.00 0.00 O ATOM 5 CB TYR A 1 15.389 -2.098 6.363 1.00 0.00 C ATOM 6 CG TYR A 1 16.250 -2.438 5.140 1.00 0.00 C ATOM 7 CD1 TYR A 1 16.243 -3.735 4.618 1.00 0.00 C ATOM 8 CD2 TYR A 1 17.055 -1.461 4.545 1.00 0.00 C ATOM 9 CE1 TYR A 1 17.036 -4.054 3.520 1.00 0.00 C ATOM 10 CE2 TYR A 1 17.847 -1.783 3.445 1.00 0.00 C ATOM 11 CZ TYR A 1 17.840 -3.079 2.936 1.00 0.00 C ATOM 12 OH TYR A 1 18.621 -3.393 1.860 1.00 0.00 O ATOM 0 H1 TYR A 1 14.281 -4.783 7.641 1.00 0.00 H new ATOM 0 H2 TYR A 1 14.025 -4.938 5.969 1.00 0.00 H new ATOM 0 H3 TYR A 1 15.554 -4.492 6.556 1.00 0.00 H new ATOM 0 HA TYR A 1 13.700 -2.737 7.594 1.00 0.00 H new ATOM 0 HB2 TYR A 1 15.045 -1.069 6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 1 16.028 -2.132 7.245 1.00 0.00 H new ATOM 0 HD1 TYR A 1 15.619 -4.493 5.069 1.00 0.00 H new ATOM 0 HD2 TYR A 1 17.063 -0.455 4.939 1.00 0.00 H new ATOM 0 HE1 TYR A 1 17.028 -5.058 3.121 1.00 0.00 H new ATOM 0 HE2 TYR A 1 18.467 -1.027 2.987 1.00 0.00 H new ATOM 0 HH TYR A 1 19.118 -2.599 1.574 1.00 0.00 H new ATOM 24 N SER A 2 11.929 -2.422 5.906 1.00 0.00 N ATOM 25 CA SER A 2 10.849 -2.187 4.951 1.00 0.00 C ATOM 26 C SER A 2 9.688 -1.484 5.613 1.00 0.00 C ATOM 27 O SER A 2 8.584 -2.023 5.744 1.00 0.00 O ATOM 28 CB SER A 2 10.408 -3.512 4.281 1.00 0.00 C ATOM 29 OG SER A 2 10.966 -3.688 2.974 1.00 0.00 O ATOM 0 H SER A 2 11.656 -2.300 6.881 1.00 0.00 H new ATOM 0 HA SER A 2 11.223 -1.531 4.165 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.705 -4.349 4.913 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.320 -3.534 4.212 1.00 0.00 H new ATOM 0 HG SER A 2 11.927 -3.500 3.001 1.00 0.00 H new ATOM 35 N ASP A 3 9.916 -0.253 6.030 1.00 0.00 N ATOM 36 CA ASP A 3 8.926 0.505 6.791 1.00 0.00 C ATOM 37 C ASP A 3 8.146 1.445 5.904 1.00 0.00 C ATOM 38 O ASP A 3 6.947 1.680 6.097 1.00 0.00 O ATOM 39 CB ASP A 3 9.616 1.259 7.959 1.00 0.00 C ATOM 40 CG ASP A 3 8.978 1.114 9.348 1.00 0.00 C ATOM 41 OD1 ASP A 3 7.772 1.014 9.520 1.00 0.00 O ATOM 42 OD2 ASP A 3 9.900 1.112 10.358 1.00 0.00 O ATOM 0 H ASP A 3 10.785 0.252 5.855 1.00 0.00 H new ATOM 0 HA ASP A 3 8.206 -0.196 7.214 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.649 0.916 8.022 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.647 2.319 7.708 1.00 0.00 H new ATOM 47 N GLU A 4 8.814 2.006 4.914 1.00 0.00 N ATOM 48 CA GLU A 4 8.215 3.026 4.057 1.00 0.00 C ATOM 49 C GLU A 4 7.555 2.416 2.843 1.00 0.00 C ATOM 50 O GLU A 4 6.460 2.813 2.428 1.00 0.00 O ATOM 51 CB GLU A 4 9.328 4.031 3.643 1.00 0.00 C ATOM 52 CG GLU A 4 10.647 4.029 4.484 1.00 0.00 C ATOM 53 CD GLU A 4 11.984 3.989 3.740 1.00 0.00 C ATOM 54 OE1 GLU A 4 12.031 4.806 2.652 1.00 0.00 O ATOM 55 OE2 GLU A 4 12.921 3.285 4.092 1.00 0.00 O ATOM 0 H GLU A 4 9.779 1.774 4.678 1.00 0.00 H new ATOM 0 HA GLU A 4 7.431 3.546 4.607 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.591 3.834 2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.906 5.035 3.680 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.642 4.921 5.111 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.613 3.169 5.153 1.00 0.00 H new ATOM 62 N LEU A 5 8.213 1.438 2.249 1.00 0.00 N ATOM 63 CA LEU A 5 7.750 0.844 0.997 1.00 0.00 C ATOM 64 C LEU A 5 6.558 -0.058 1.211 1.00 0.00 C ATOM 65 O LEU A 5 5.736 -0.272 0.311 1.00 0.00 O ATOM 66 CB LEU A 5 8.908 0.071 0.303 1.00 0.00 C ATOM 67 CG LEU A 5 10.054 0.897 -0.344 1.00 0.00 C ATOM 68 CD1 LEU A 5 11.416 0.333 0.085 1.00 0.00 C ATOM 69 CD2 LEU A 5 9.969 0.932 -1.879 1.00 0.00 C ATOM 0 H LEU A 5 9.076 1.032 2.612 1.00 0.00 H new ATOM 0 HA LEU A 5 7.429 1.656 0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.353 -0.596 1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.471 -0.558 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 5 9.944 1.922 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.213 0.918 -0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.506 0.385 1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.497 -0.705 -0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.795 1.523 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.029 -0.084 -2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.023 1.382 -2.181 1.00 0.00 H new ATOM 81 N ARG A 6 6.448 -0.622 2.400 1.00 0.00 N ATOM 82 CA ARG A 6 5.299 -1.448 2.757 1.00 0.00 C ATOM 83 C ARG A 6 4.044 -0.613 2.858 1.00 0.00 C ATOM 84 O ARG A 6 2.948 -1.026 2.467 1.00 0.00 O ATOM 85 CB ARG A 6 5.599 -2.189 4.091 1.00 0.00 C ATOM 86 CG ARG A 6 4.735 -3.453 4.342 1.00 0.00 C ATOM 87 CD ARG A 6 5.070 -4.144 5.670 1.00 0.00 C ATOM 88 NE ARG A 6 4.859 -3.171 6.772 1.00 0.00 N ATOM 89 CZ ARG A 6 3.691 -2.885 7.333 1.00 0.00 C ATOM 90 NH1 ARG A 6 2.560 -3.425 6.989 1.00 0.00 N ATOM 91 NH2 ARG A 6 3.686 -2.015 8.280 1.00 0.00 N ATOM 0 H ARG A 6 7.142 -0.525 3.141 1.00 0.00 H new ATOM 0 HA ARG A 6 5.127 -2.187 1.974 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.650 -2.477 4.102 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.450 -1.494 4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.681 -3.175 4.338 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.882 -4.157 3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.437 -5.020 5.812 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.102 -4.494 5.666 1.00 0.00 H new ATOM 0 HE ARG A 6 5.680 -2.682 7.127 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.532 -4.119 6.242 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.700 -3.155 7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.558 -1.574 8.572 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.810 -1.766 8.739 1.00 0.00 H new ATOM 105 N GLN A 7 4.189 0.580 3.405 1.00 0.00 N ATOM 106 CA GLN A 7 3.087 1.535 3.486 1.00 0.00 C ATOM 107 C GLN A 7 2.650 1.979 2.111 1.00 0.00 C ATOM 108 O GLN A 7 1.467 2.221 1.848 1.00 0.00 O ATOM 109 CB GLN A 7 3.539 2.742 4.339 1.00 0.00 C ATOM 110 CG GLN A 7 3.754 2.467 5.864 1.00 0.00 C ATOM 111 CD GLN A 7 3.026 3.345 6.891 1.00 0.00 C ATOM 112 OE1 GLN A 7 2.979 3.029 8.069 1.00 0.00 O ATOM 113 NE2 GLN A 7 2.421 4.439 6.505 1.00 0.00 N ATOM 0 H GLN A 7 5.065 0.917 3.804 1.00 0.00 H new ATOM 0 HA GLN A 7 2.228 1.057 3.956 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.472 3.124 3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.796 3.533 4.235 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.468 1.433 6.055 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.823 2.544 6.064 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.450 4.719 5.525 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.921 5.012 7.185 1.00 0.00 H new ATOM 122 N ARG A 8 3.605 2.101 1.208 1.00 0.00 N ATOM 123 CA ARG A 8 3.318 2.479 -0.174 1.00 0.00 C ATOM 124 C ARG A 8 2.527 1.405 -0.883 1.00 0.00 C ATOM 125 O ARG A 8 1.735 1.674 -1.794 1.00 0.00 O ATOM 126 CB ARG A 8 4.659 2.769 -0.903 1.00 0.00 C ATOM 127 CG ARG A 8 5.263 4.171 -0.624 1.00 0.00 C ATOM 128 CD ARG A 8 5.738 4.874 -1.902 1.00 0.00 C ATOM 129 NE ARG A 8 5.856 6.327 -1.619 1.00 0.00 N ATOM 130 CZ ARG A 8 6.990 6.979 -1.399 1.00 0.00 C ATOM 131 NH1 ARG A 8 8.167 6.426 -1.405 1.00 0.00 N ATOM 132 NH2 ARG A 8 6.914 8.241 -1.166 1.00 0.00 N ATOM 0 H ARG A 8 4.594 1.944 1.403 1.00 0.00 H new ATOM 0 HA ARG A 8 2.702 3.378 -0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.386 2.011 -0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.503 2.664 -1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.517 4.792 -0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.102 4.071 0.064 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.698 4.470 -2.223 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.032 4.702 -2.715 1.00 0.00 H new ATOM 0 HE ARG A 8 4.992 6.869 -1.591 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.260 5.427 -1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.997 6.991 -1.227 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.005 8.704 -1.155 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.763 8.779 -0.992 1.00 0.00 H new ATOM 146 N LEU A 9 2.740 0.164 -0.489 1.00 0.00 N ATOM 147 CA LEU A 9 2.039 -0.971 -1.082 1.00 0.00 C ATOM 148 C LEU A 9 0.571 -0.948 -0.727 1.00 0.00 C ATOM 149 O LEU A 9 -0.304 -1.247 -1.545 1.00 0.00 O ATOM 150 CB LEU A 9 2.696 -2.308 -0.636 1.00 0.00 C ATOM 151 CG LEU A 9 1.786 -3.413 -0.035 1.00 0.00 C ATOM 152 CD1 LEU A 9 1.113 -4.281 -1.110 1.00 0.00 C ATOM 153 CD2 LEU A 9 2.600 -4.307 0.913 1.00 0.00 C ATOM 0 H LEU A 9 3.399 -0.091 0.247 1.00 0.00 H new ATOM 0 HA LEU A 9 2.120 -0.893 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.206 -2.732 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.463 -2.071 0.102 1.00 0.00 H new ATOM 0 HG LEU A 9 0.993 -2.905 0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.490 -5.036 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.494 -3.652 -1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.877 -4.771 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.953 -5.079 1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.415 -4.775 0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.010 -3.702 1.722 1.00 0.00 H new ATOM 165 N ALA A 10 0.283 -0.610 0.516 1.00 0.00 N ATOM 166 CA ALA A 10 -1.095 -0.510 0.991 1.00 0.00 C ATOM 167 C ALA A 10 -1.849 0.593 0.287 1.00 0.00 C ATOM 168 O ALA A 10 -3.074 0.536 0.119 1.00 0.00 O ATOM 169 CB ALA A 10 -1.053 -0.315 2.518 1.00 0.00 C ATOM 0 H ALA A 10 0.986 -0.398 1.223 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.641 -1.424 0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.070 -0.237 2.903 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.555 -1.167 2.980 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.505 0.597 2.753 1.00 0.00 H new ATOM 175 N ALA A 11 -1.140 1.629 -0.121 1.00 0.00 N ATOM 176 CA ALA A 11 -1.760 2.784 -0.765 1.00 0.00 C ATOM 177 C ALA A 11 -2.276 2.428 -2.139 1.00 0.00 C ATOM 178 O ALA A 11 -3.380 2.813 -2.541 1.00 0.00 O ATOM 179 CB ALA A 11 -0.719 3.917 -0.795 1.00 0.00 C ATOM 0 H ALA A 11 -0.128 1.699 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.633 3.118 -0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.152 4.797 -1.271 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.422 4.165 0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.156 3.593 -1.359 1.00 0.00 H new ATOM 185 N ARG A 12 -1.476 1.697 -2.892 1.00 0.00 N ATOM 186 CA ARG A 12 -1.860 1.266 -4.234 1.00 0.00 C ATOM 187 C ARG A 12 -3.050 0.337 -4.183 1.00 0.00 C ATOM 188 O ARG A 12 -3.953 0.378 -5.024 1.00 0.00 O ATOM 189 CB ARG A 12 -0.639 0.587 -4.913 1.00 0.00 C ATOM 190 CG ARG A 12 -0.288 1.131 -6.323 1.00 0.00 C ATOM 191 CD ARG A 12 0.511 0.124 -7.160 1.00 0.00 C ATOM 192 NE ARG A 12 1.802 0.751 -7.539 1.00 0.00 N ATOM 193 CZ ARG A 12 1.953 1.730 -8.421 1.00 0.00 C ATOM 194 NH1 ARG A 12 0.978 2.280 -9.081 1.00 0.00 N ATOM 195 NH2 ARG A 12 3.147 2.159 -8.632 1.00 0.00 N ATOM 0 H ARG A 12 -0.550 1.385 -2.600 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.159 2.133 -4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.231 0.707 -4.267 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.833 -0.483 -4.991 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.208 1.387 -6.849 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.287 2.051 -6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.685 -0.789 -6.591 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.050 -0.158 -8.051 1.00 0.00 H new ATOM 0 HE ARG A 12 2.644 0.399 -7.083 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.020 1.962 -8.935 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.171 3.030 -9.745 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.933 1.747 -8.129 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.308 2.911 -9.302 1.00 0.00 H new ATOM 209 N LEU A 13 -3.060 -0.531 -3.188 1.00 0.00 N ATOM 210 CA LEU A 13 -4.152 -1.482 -2.992 1.00 0.00 C ATOM 211 C LEU A 13 -5.404 -0.819 -2.467 1.00 0.00 C ATOM 212 O LEU A 13 -6.512 -1.370 -2.562 1.00 0.00 O ATOM 213 CB LEU A 13 -3.700 -2.629 -2.039 1.00 0.00 C ATOM 214 CG LEU A 13 -2.966 -3.845 -2.664 1.00 0.00 C ATOM 215 CD1 LEU A 13 -1.985 -4.515 -1.687 1.00 0.00 C ATOM 216 CD2 LEU A 13 -3.986 -4.879 -3.162 1.00 0.00 C ATOM 0 H LEU A 13 -2.317 -0.601 -2.493 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.399 -1.900 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.046 -2.197 -1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.584 -3.002 -1.521 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.380 -3.464 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.501 -5.359 -2.179 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.229 -3.793 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.529 -4.869 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.460 -5.728 -3.599 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.595 -5.221 -2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.628 -4.423 -3.916 1.00 0.00 H new ATOM 228 N GLU A 14 -5.266 0.356 -1.884 1.00 0.00 N ATOM 229 CA GLU A 14 -6.400 1.072 -1.303 1.00 0.00 C ATOM 230 C GLU A 14 -7.357 1.540 -2.373 1.00 0.00 C ATOM 231 O GLU A 14 -8.581 1.443 -2.245 1.00 0.00 O ATOM 232 CB GLU A 14 -5.861 2.270 -0.469 1.00 0.00 C ATOM 233 CG GLU A 14 -6.910 3.133 0.306 1.00 0.00 C ATOM 234 CD GLU A 14 -6.399 4.247 1.224 1.00 0.00 C ATOM 235 OE1 GLU A 14 -5.788 4.027 2.262 1.00 0.00 O ATOM 236 OE2 GLU A 14 -6.688 5.500 0.777 1.00 0.00 O ATOM 0 H GLU A 14 -4.374 0.844 -1.797 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.958 0.399 -0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.143 1.882 0.254 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.312 2.929 -1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.575 3.587 -0.429 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.516 2.457 0.909 1.00 0.00 H new ATOM 243 N ALA A 15 -6.807 2.071 -3.450 1.00 0.00 N ATOM 244 CA ALA A 15 -7.610 2.669 -4.513 1.00 0.00 C ATOM 245 C ALA A 15 -8.553 1.657 -5.118 1.00 0.00 C ATOM 246 O ALA A 15 -9.712 1.949 -5.433 1.00 0.00 O ATOM 247 CB ALA A 15 -6.644 3.274 -5.546 1.00 0.00 C ATOM 0 H ALA A 15 -5.801 2.102 -3.616 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.247 3.460 -4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.215 3.730 -6.355 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.026 4.033 -5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.005 2.489 -5.950 1.00 0.00 H new ATOM 253 N LEU A 16 -8.061 0.448 -5.308 1.00 0.00 N ATOM 254 CA LEU A 16 -8.823 -0.608 -5.970 1.00 0.00 C ATOM 255 C LEU A 16 -9.776 -1.291 -5.019 1.00 0.00 C ATOM 256 O LEU A 16 -10.861 -1.749 -5.400 1.00 0.00 O ATOM 257 CB LEU A 16 -7.861 -1.643 -6.628 1.00 0.00 C ATOM 258 CG LEU A 16 -6.942 -1.158 -7.781 1.00 0.00 C ATOM 259 CD1 LEU A 16 -5.671 -2.016 -7.841 1.00 0.00 C ATOM 260 CD2 LEU A 16 -7.645 -1.176 -9.149 1.00 0.00 C ATOM 0 H LEU A 16 -7.127 0.165 -5.012 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.423 -0.143 -6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.224 -2.052 -5.844 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.466 -2.466 -7.008 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.683 -0.122 -7.563 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.034 -1.666 -8.654 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.132 -1.935 -6.897 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.943 -3.057 -8.015 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.955 -0.827 -9.917 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.963 -2.192 -9.381 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.516 -0.521 -9.119 1.00 0.00 H new ATOM 272 N LYS A 17 -9.385 -1.386 -3.762 1.00 0.00 N ATOM 273 CA LYS A 17 -10.155 -2.125 -2.763 1.00 0.00 C ATOM 274 C LYS A 17 -11.470 -1.462 -2.429 1.00 0.00 C ATOM 275 O LYS A 17 -12.347 -2.069 -1.789 1.00 0.00 O ATOM 276 CB LYS A 17 -9.287 -2.305 -1.484 1.00 0.00 C ATOM 277 CG LYS A 17 -10.109 -2.603 -0.206 1.00 0.00 C ATOM 278 CD LYS A 17 -10.910 -3.908 -0.246 1.00 0.00 C ATOM 279 CE LYS A 17 -11.886 -3.940 0.938 1.00 0.00 C ATOM 280 NZ LYS A 17 -11.944 -5.306 1.487 1.00 0.00 N ATOM 0 H LYS A 17 -8.532 -0.959 -3.400 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.406 -3.098 -3.185 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.580 -3.118 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.700 -1.400 -1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.430 -2.636 0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.798 -1.776 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.457 -3.984 -1.186 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.236 -4.763 -0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.563 -3.240 1.709 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.878 -3.624 0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.605 -5.330 2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.271 -5.963 0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.997 -5.591 1.810 1.00 0.00 H new ATOM 294 N GLU A 18 -11.664 -0.229 -2.852 1.00 0.00 N ATOM 295 CA GLU A 18 -12.856 0.537 -2.496 1.00 0.00 C ATOM 296 C GLU A 18 -13.982 0.265 -3.463 1.00 0.00 C ATOM 297 O GLU A 18 -14.179 0.977 -4.454 1.00 0.00 O ATOM 298 CB GLU A 18 -12.487 2.048 -2.471 1.00 0.00 C ATOM 299 CG GLU A 18 -13.435 3.004 -1.675 1.00 0.00 C ATOM 300 CD GLU A 18 -14.030 2.506 -0.355 1.00 0.00 C ATOM 301 OE1 GLU A 18 -15.070 1.641 -0.515 1.00 0.00 O ATOM 302 OE2 GLU A 18 -13.609 2.856 0.739 1.00 0.00 O ATOM 0 H GLU A 18 -11.008 0.274 -3.449 1.00 0.00 H new ATOM 0 HA GLU A 18 -13.205 0.234 -1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.484 2.144 -2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.439 2.401 -3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.883 3.920 -1.466 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -14.262 3.273 -2.331 1.00 0.00 H new ATOM 309 N ASN A 19 -14.737 -0.786 -3.199 1.00 0.00 N ATOM 310 CA ASN A 19 -15.862 -1.160 -4.051 1.00 0.00 C ATOM 311 C ASN A 19 -16.702 -2.234 -3.401 1.00 0.00 C ATOM 312 O ASN A 19 -17.920 -2.104 -3.239 1.00 0.00 O ATOM 313 CB ASN A 19 -15.330 -1.639 -5.433 1.00 0.00 C ATOM 314 CG ASN A 19 -16.367 -1.851 -6.541 1.00 0.00 C ATOM 315 OD1 ASN A 19 -17.491 -2.271 -6.311 1.00 0.00 O ATOM 316 ND2 ASN A 19 -16.036 -1.573 -7.773 1.00 0.00 N ATOM 0 H ASN A 19 -14.594 -1.401 -2.398 1.00 0.00 H new ATOM 0 HA ASN A 19 -16.499 -0.287 -4.195 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -14.600 -0.910 -5.786 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -14.796 -2.578 -5.284 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -16.712 -1.707 -8.525 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -15.102 -1.221 -7.983 1.00 0.00 H new ATOM 323 N GLY A 20 -16.060 -3.327 -3.031 1.00 0.00 N ATOM 324 CA GLY A 20 -16.739 -4.433 -2.361 1.00 0.00 C ATOM 325 C GLY A 20 -15.885 -5.678 -2.373 1.00 0.00 C ATOM 326 O GLY A 20 -16.384 -6.834 -2.546 1.00 0.00 O ATOM 327 OXT GLY A 20 -14.640 -5.501 -2.200 1.00 0.00 O ATOM 0 H GLY A 20 -15.063 -3.478 -3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.968 -4.154 -1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.689 -4.634 -2.856 1.00 0.00 H new TER 331 GLY A 20