USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 169 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -18.118 -1.248 4.068 1.00 0.00 N ATOM 2 CA TYR A 1 -17.104 -1.694 3.116 1.00 0.00 C ATOM 3 C TYR A 1 -15.837 -0.883 3.257 1.00 0.00 C ATOM 4 O TYR A 1 -15.835 0.349 3.176 1.00 0.00 O ATOM 5 CB TYR A 1 -17.611 -1.545 1.652 1.00 0.00 C ATOM 6 CG TYR A 1 -16.641 -1.928 0.529 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.455 -3.268 0.176 1.00 0.00 C ATOM 8 CD2 TYR A 1 -15.942 -0.931 -0.159 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.583 -3.604 -0.857 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.073 -1.270 -1.192 1.00 0.00 C ATOM 11 CZ TYR A 1 -14.895 -2.606 -1.540 1.00 0.00 C ATOM 12 OH TYR A 1 -14.045 -2.938 -2.557 1.00 0.00 O ATOM 0 H1 TYR A 1 -18.979 -1.820 3.952 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.757 -1.359 5.037 1.00 0.00 H new ATOM 0 H3 TYR A 1 -18.341 -0.247 3.894 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.901 -2.742 3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -18.510 -2.152 1.543 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -17.908 -0.507 1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.988 -4.044 0.705 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.077 0.106 0.112 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -15.441 -4.640 -1.128 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -14.537 -0.497 -1.723 1.00 0.00 H new ATOM 0 HH TYR A 1 -13.646 -2.124 -2.929 1.00 0.00 H new ATOM 24 N SER A 2 -14.730 -1.572 3.465 1.00 0.00 N ATOM 25 CA SER A 2 -13.451 -0.919 3.730 1.00 0.00 C ATOM 26 C SER A 2 -12.507 -1.080 2.562 1.00 0.00 C ATOM 27 O SER A 2 -11.908 -2.139 2.346 1.00 0.00 O ATOM 28 CB SER A 2 -12.824 -1.446 5.045 1.00 0.00 C ATOM 29 OG SER A 2 -11.582 -0.809 5.365 1.00 0.00 O ATOM 0 H SER A 2 -14.686 -2.591 3.456 1.00 0.00 H new ATOM 0 HA SER A 2 -13.635 0.148 3.856 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.527 -1.292 5.864 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.664 -2.521 4.960 1.00 0.00 H new ATOM 0 HG SER A 2 -11.232 -1.177 6.203 1.00 0.00 H new ATOM 35 N ASP A 3 -12.353 -0.020 1.791 1.00 0.00 N ATOM 36 CA ASP A 3 -11.396 0.006 0.687 1.00 0.00 C ATOM 37 C ASP A 3 -10.093 0.646 1.103 1.00 0.00 C ATOM 38 O ASP A 3 -9.457 1.391 0.351 1.00 0.00 O ATOM 39 CB ASP A 3 -12.019 0.715 -0.544 1.00 0.00 C ATOM 40 CG ASP A 3 -12.945 1.906 -0.256 1.00 0.00 C ATOM 41 OD1 ASP A 3 -12.662 2.794 0.536 1.00 0.00 O ATOM 42 OD2 ASP A 3 -14.116 1.849 -0.959 1.00 0.00 O ATOM 0 H ASP A 3 -12.881 0.845 1.906 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.165 -1.021 0.404 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.208 1.061 -1.184 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.582 -0.024 -1.114 1.00 0.00 H new ATOM 47 N GLU A 4 -9.666 0.347 2.315 1.00 0.00 N ATOM 48 CA GLU A 4 -8.388 0.827 2.835 1.00 0.00 C ATOM 49 C GLU A 4 -7.311 -0.224 2.720 1.00 0.00 C ATOM 50 O GLU A 4 -6.117 0.078 2.611 1.00 0.00 O ATOM 51 CB GLU A 4 -8.598 1.258 4.315 1.00 0.00 C ATOM 52 CG GLU A 4 -9.730 2.298 4.602 1.00 0.00 C ATOM 53 CD GLU A 4 -9.641 3.143 5.875 1.00 0.00 C ATOM 54 OE1 GLU A 4 -10.125 2.792 6.943 1.00 0.00 O ATOM 55 OE2 GLU A 4 -8.976 4.320 5.706 1.00 0.00 O ATOM 0 H GLU A 4 -10.190 -0.234 2.970 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.051 1.678 2.244 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.805 0.363 4.902 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.659 1.671 4.683 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.775 2.981 3.754 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.677 1.758 4.628 1.00 0.00 H new ATOM 63 N LEU A 5 -7.709 -1.482 2.759 1.00 0.00 N ATOM 64 CA LEU A 5 -6.764 -2.594 2.694 1.00 0.00 C ATOM 65 C LEU A 5 -5.889 -2.489 1.468 1.00 0.00 C ATOM 66 O LEU A 5 -4.678 -2.732 1.507 1.00 0.00 O ATOM 67 CB LEU A 5 -7.516 -3.955 2.726 1.00 0.00 C ATOM 68 CG LEU A 5 -6.724 -5.223 3.147 1.00 0.00 C ATOM 69 CD1 LEU A 5 -7.694 -6.353 3.519 1.00 0.00 C ATOM 70 CD2 LEU A 5 -5.756 -5.708 2.056 1.00 0.00 C ATOM 0 H LEU A 5 -8.686 -1.766 2.836 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.118 -2.542 3.570 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.363 -3.851 3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.924 -4.133 1.731 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.123 -4.947 4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.128 -7.237 3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.324 -6.033 4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.320 -6.592 2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.230 -6.596 2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.317 -5.950 1.153 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.034 -4.922 1.835 1.00 0.00 H new ATOM 82 N ARG A 6 -6.496 -2.139 0.350 1.00 0.00 N ATOM 83 CA ARG A 6 -5.789 -2.059 -0.926 1.00 0.00 C ATOM 84 C ARG A 6 -4.822 -0.900 -0.945 1.00 0.00 C ATOM 85 O ARG A 6 -3.798 -0.916 -1.639 1.00 0.00 O ATOM 86 CB ARG A 6 -6.834 -1.943 -2.071 1.00 0.00 C ATOM 87 CG ARG A 6 -7.774 -3.170 -2.219 1.00 0.00 C ATOM 88 CD ARG A 6 -8.014 -3.557 -3.685 1.00 0.00 C ATOM 89 NE ARG A 6 -9.423 -3.234 -4.027 1.00 0.00 N ATOM 90 CZ ARG A 6 -10.186 -3.914 -4.871 1.00 0.00 C ATOM 91 NH1 ARG A 6 -9.797 -4.968 -5.525 1.00 0.00 N ATOM 92 NH2 ARG A 6 -11.390 -3.499 -5.049 1.00 0.00 N ATOM 0 H ARG A 6 -7.487 -1.902 0.294 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.197 -2.963 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.443 -1.055 -1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.306 -1.792 -3.012 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.343 -4.019 -1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.730 -2.950 -1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.331 -3.014 -4.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.821 -4.619 -3.834 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.839 -2.420 -3.574 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.848 -5.322 -5.404 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.441 -5.441 -6.159 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.725 -2.675 -4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.010 -3.994 -5.690 1.00 0.00 H new ATOM 106 N GLN A 7 -5.137 0.137 -0.194 1.00 0.00 N ATOM 107 CA GLN A 7 -4.241 1.280 -0.032 1.00 0.00 C ATOM 108 C GLN A 7 -2.993 0.896 0.726 1.00 0.00 C ATOM 109 O GLN A 7 -1.918 1.482 0.552 1.00 0.00 O ATOM 110 CB GLN A 7 -5.005 2.406 0.699 1.00 0.00 C ATOM 111 CG GLN A 7 -6.175 3.081 -0.091 1.00 0.00 C ATOM 112 CD GLN A 7 -6.601 4.507 0.279 1.00 0.00 C ATOM 113 OE1 GLN A 7 -6.266 5.463 -0.401 1.00 0.00 O ATOM 114 NE2 GLN A 7 -7.317 4.716 1.355 1.00 0.00 N ATOM 0 H GLN A 7 -6.014 0.217 0.321 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.922 1.629 -1.014 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.409 1.999 1.626 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.289 3.180 0.977 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.900 3.084 -1.146 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.051 2.440 0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.606 3.929 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.585 5.666 1.612 1.00 0.00 H new ATOM 123 N ARG A 8 -3.118 -0.088 1.596 1.00 0.00 N ATOM 124 CA ARG A 8 -1.977 -0.621 2.336 1.00 0.00 C ATOM 125 C ARG A 8 -1.106 -1.488 1.459 1.00 0.00 C ATOM 126 O ARG A 8 0.114 -1.587 1.646 1.00 0.00 O ATOM 127 CB ARG A 8 -2.504 -1.412 3.566 1.00 0.00 C ATOM 128 CG ARG A 8 -3.119 -0.535 4.689 1.00 0.00 C ATOM 129 CD ARG A 8 -3.113 -1.235 6.055 1.00 0.00 C ATOM 130 NE ARG A 8 -3.747 -0.330 7.046 1.00 0.00 N ATOM 131 CZ ARG A 8 -3.123 0.617 7.734 1.00 0.00 C ATOM 132 NH1 ARG A 8 -1.840 0.826 7.698 1.00 0.00 N ATOM 133 NH2 ARG A 8 -3.840 1.376 8.485 1.00 0.00 N ATOM 0 H ARG A 8 -4.005 -0.542 1.813 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.352 0.205 2.677 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.257 -2.124 3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.683 -1.992 3.986 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.562 0.399 4.761 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.144 -0.276 4.422 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.656 -2.178 6.000 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.092 -1.472 6.356 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.747 -0.446 7.212 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.244 0.241 7.112 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.429 1.575 8.256 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.849 1.237 8.535 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.399 2.117 9.031 1.00 0.00 H new ATOM 147 N LEU A 9 -1.714 -2.140 0.487 1.00 0.00 N ATOM 148 CA LEU A 9 -0.991 -3.018 -0.430 1.00 0.00 C ATOM 149 C LEU A 9 -0.049 -2.222 -1.303 1.00 0.00 C ATOM 150 O LEU A 9 1.104 -2.597 -1.537 1.00 0.00 O ATOM 151 CB LEU A 9 -1.988 -3.838 -1.297 1.00 0.00 C ATOM 152 CG LEU A 9 -1.584 -4.171 -2.759 1.00 0.00 C ATOM 153 CD1 LEU A 9 -0.427 -5.179 -2.842 1.00 0.00 C ATOM 154 CD2 LEU A 9 -2.796 -4.710 -3.531 1.00 0.00 C ATOM 0 H LEU A 9 -2.716 -2.081 0.306 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.396 -3.715 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.182 -4.779 -0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.931 -3.292 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.236 -3.242 -3.210 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.188 -5.373 -3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.449 -4.769 -2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.720 -6.110 -2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.502 -4.940 -4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.163 -5.615 -3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.585 -3.958 -3.541 1.00 0.00 H new ATOM 166 N ALA A 10 -0.535 -1.098 -1.798 1.00 0.00 N ATOM 167 CA ALA A 10 0.242 -0.246 -2.692 1.00 0.00 C ATOM 168 C ALA A 10 1.263 0.563 -1.927 1.00 0.00 C ATOM 169 O ALA A 10 2.371 0.834 -2.401 1.00 0.00 O ATOM 170 CB ALA A 10 -0.749 0.635 -3.474 1.00 0.00 C ATOM 0 H ALA A 10 -1.472 -0.748 -1.596 1.00 0.00 H new ATOM 0 HA ALA A 10 0.818 -0.848 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.199 1.286 -4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.426 0.001 -4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.325 1.243 -2.776 1.00 0.00 H new ATOM 176 N ALA A 11 0.902 0.967 -0.721 1.00 0.00 N ATOM 177 CA ALA A 11 1.749 1.847 0.081 1.00 0.00 C ATOM 178 C ALA A 11 3.083 1.200 0.370 1.00 0.00 C ATOM 179 O ALA A 11 4.133 1.852 0.397 1.00 0.00 O ATOM 180 CB ALA A 11 0.976 2.213 1.360 1.00 0.00 C ATOM 0 H ALA A 11 0.026 0.701 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 11 1.979 2.762 -0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.587 2.871 1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.050 2.723 1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.743 1.305 1.916 1.00 0.00 H new ATOM 186 N ARG A 12 3.061 -0.098 0.610 1.00 0.00 N ATOM 187 CA ARG A 12 4.272 -0.851 0.923 1.00 0.00 C ATOM 188 C ARG A 12 5.207 -0.894 -0.262 1.00 0.00 C ATOM 189 O ARG A 12 6.435 -0.897 -0.128 1.00 0.00 O ATOM 190 CB ARG A 12 3.866 -2.281 1.382 1.00 0.00 C ATOM 191 CG ARG A 12 5.043 -3.174 1.853 1.00 0.00 C ATOM 192 CD ARG A 12 5.797 -2.570 3.046 1.00 0.00 C ATOM 193 NE ARG A 12 6.426 -3.681 3.807 1.00 0.00 N ATOM 194 CZ ARG A 12 5.797 -4.502 4.636 1.00 0.00 C ATOM 195 NH1 ARG A 12 4.513 -4.497 4.839 1.00 0.00 N ATOM 196 NH2 ARG A 12 6.510 -5.357 5.279 1.00 0.00 N ATOM 0 H ARG A 12 2.211 -0.662 0.595 1.00 0.00 H new ATOM 0 HA ARG A 12 4.812 -0.356 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.146 -2.195 2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.357 -2.781 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.662 -4.157 2.128 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.737 -3.322 1.025 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.556 -1.868 2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.113 -2.011 3.685 1.00 0.00 H new ATOM 0 HE ARG A 12 7.428 -3.824 3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.921 -3.830 4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.098 -5.160 5.493 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.520 -5.385 5.141 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.065 -6.007 5.927 1.00 0.00 H new ATOM 210 N LEU A 13 4.634 -0.933 -1.451 1.00 0.00 N ATOM 211 CA LEU A 13 5.409 -0.977 -2.687 1.00 0.00 C ATOM 212 C LEU A 13 6.188 0.301 -2.884 1.00 0.00 C ATOM 213 O LEU A 13 7.323 0.310 -3.371 1.00 0.00 O ATOM 214 CB LEU A 13 4.481 -1.254 -3.904 1.00 0.00 C ATOM 215 CG LEU A 13 5.078 -2.006 -5.125 1.00 0.00 C ATOM 216 CD1 LEU A 13 5.676 -1.003 -6.121 1.00 0.00 C ATOM 217 CD2 LEU A 13 6.145 -3.038 -4.725 1.00 0.00 C ATOM 0 H LEU A 13 3.624 -0.935 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 13 6.125 -1.795 -2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.625 -1.826 -3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.099 -0.296 -4.257 1.00 0.00 H new ATOM 0 HG LEU A 13 4.258 -2.553 -5.591 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.092 -1.540 -6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.896 -0.324 -6.466 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.465 -0.431 -5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.526 -3.532 -5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.964 -2.534 -4.211 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.702 -3.780 -4.061 1.00 0.00 H new ATOM 229 N GLU A 14 5.579 1.411 -2.514 1.00 0.00 N ATOM 230 CA GLU A 14 6.192 2.728 -2.666 1.00 0.00 C ATOM 231 C GLU A 14 7.381 2.878 -1.747 1.00 0.00 C ATOM 232 O GLU A 14 8.425 3.432 -2.103 1.00 0.00 O ATOM 233 CB GLU A 14 5.108 3.803 -2.365 1.00 0.00 C ATOM 234 CG GLU A 14 5.474 5.299 -2.631 1.00 0.00 C ATOM 235 CD GLU A 14 4.405 6.365 -2.376 1.00 0.00 C ATOM 236 OE1 GLU A 14 4.083 6.730 -1.253 1.00 0.00 O ATOM 237 OE2 GLU A 14 3.848 6.866 -3.513 1.00 0.00 O ATOM 0 H GLU A 14 4.647 1.432 -2.100 1.00 0.00 H new ATOM 0 HA GLU A 14 6.562 2.853 -3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.225 3.564 -2.957 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.824 3.709 -1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.340 5.543 -2.016 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.787 5.385 -3.672 1.00 0.00 H new ATOM 245 N ALA A 15 7.228 2.392 -0.527 1.00 0.00 N ATOM 246 CA ALA A 15 8.308 2.406 0.457 1.00 0.00 C ATOM 247 C ALA A 15 9.423 1.454 0.090 1.00 0.00 C ATOM 248 O ALA A 15 10.554 1.563 0.588 1.00 0.00 O ATOM 249 CB ALA A 15 7.688 2.084 1.829 1.00 0.00 C ATOM 0 H ALA A 15 6.360 1.978 -0.188 1.00 0.00 H new ATOM 0 HA ALA A 15 8.776 3.390 0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.468 2.086 2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.939 2.836 2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.218 1.101 1.794 1.00 0.00 H new ATOM 255 N LEU A 16 9.134 0.492 -0.764 1.00 0.00 N ATOM 256 CA LEU A 16 10.141 -0.458 -1.231 1.00 0.00 C ATOM 257 C LEU A 16 11.104 0.195 -2.194 1.00 0.00 C ATOM 258 O LEU A 16 12.300 -0.113 -2.231 1.00 0.00 O ATOM 259 CB LEU A 16 9.456 -1.695 -1.879 1.00 0.00 C ATOM 260 CG LEU A 16 10.327 -2.941 -2.197 1.00 0.00 C ATOM 261 CD1 LEU A 16 10.347 -3.196 -3.711 1.00 0.00 C ATOM 262 CD2 LEU A 16 11.767 -2.812 -1.675 1.00 0.00 C ATOM 0 H LEU A 16 8.204 0.342 -1.155 1.00 0.00 H new ATOM 0 HA LEU A 16 10.718 -0.795 -0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.651 -2.013 -1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.993 -1.368 -2.810 1.00 0.00 H new ATOM 0 HG LEU A 16 9.871 -3.785 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.960 -4.072 -3.924 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.331 -3.370 -4.064 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.765 -2.328 -4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 16 12.327 -3.712 -1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 16 12.245 -1.947 -2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.752 -2.685 -0.593 1.00 0.00 H new ATOM 274 N LYS A 17 10.596 1.119 -2.988 1.00 0.00 N ATOM 275 CA LYS A 17 11.403 1.819 -3.983 1.00 0.00 C ATOM 276 C LYS A 17 12.295 2.844 -3.327 1.00 0.00 C ATOM 277 O LYS A 17 13.470 3.015 -3.666 1.00 0.00 O ATOM 278 CB LYS A 17 10.459 2.494 -5.021 1.00 0.00 C ATOM 279 CG LYS A 17 11.135 2.833 -6.369 1.00 0.00 C ATOM 280 CD LYS A 17 10.411 2.301 -7.610 1.00 0.00 C ATOM 281 CE LYS A 17 9.901 3.484 -8.443 1.00 0.00 C ATOM 282 NZ LYS A 17 8.473 3.706 -8.156 1.00 0.00 N ATOM 0 H LYS A 17 9.618 1.408 -2.966 1.00 0.00 H new ATOM 0 HA LYS A 17 12.046 1.102 -4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.613 1.833 -5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.058 3.411 -4.588 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.220 3.916 -6.453 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.149 2.434 -6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.087 1.687 -8.205 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.578 1.663 -7.314 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.474 4.381 -8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.043 3.283 -9.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.126 4.508 -8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.933 2.851 -8.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.351 3.916 -7.145 1.00 0.00 H new ATOM 296 N GLU A 18 11.731 3.561 -2.369 1.00 0.00 N ATOM 297 CA GLU A 18 12.485 4.531 -1.580 1.00 0.00 C ATOM 298 C GLU A 18 13.555 3.848 -0.762 1.00 0.00 C ATOM 299 O GLU A 18 14.648 4.379 -0.541 1.00 0.00 O ATOM 300 CB GLU A 18 11.492 5.308 -0.672 1.00 0.00 C ATOM 301 CG GLU A 18 10.453 6.242 -1.378 1.00 0.00 C ATOM 302 CD GLU A 18 10.674 7.755 -1.312 1.00 0.00 C ATOM 303 OE1 GLU A 18 11.266 8.302 -0.391 1.00 0.00 O ATOM 304 OE2 GLU A 18 10.150 8.432 -2.371 1.00 0.00 O ATOM 0 H GLU A 18 10.746 3.491 -2.115 1.00 0.00 H new ATOM 0 HA GLU A 18 12.992 5.231 -2.245 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.941 4.581 -0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 18 12.074 5.915 0.022 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.411 5.958 -2.429 1.00 0.00 H new ATOM 0 HG3 GLU A 18 9.472 6.030 -0.952 1.00 0.00 H new ATOM 312 N ASN A 19 13.253 2.651 -0.296 1.00 0.00 N ATOM 313 CA ASN A 19 14.144 1.919 0.599 1.00 0.00 C ATOM 314 C ASN A 19 14.722 0.705 -0.088 1.00 0.00 C ATOM 315 O ASN A 19 14.932 -0.352 0.516 1.00 0.00 O ATOM 316 CB ASN A 19 13.367 1.507 1.883 1.00 0.00 C ATOM 317 CG ASN A 19 14.180 1.373 3.175 1.00 0.00 C ATOM 318 OD1 ASN A 19 14.052 0.422 3.932 1.00 0.00 O ATOM 319 ND2 ASN A 19 15.039 2.309 3.477 1.00 0.00 N ATOM 0 H ASN A 19 12.390 2.157 -0.522 1.00 0.00 H new ATOM 0 HA ASN A 19 14.975 2.567 0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 19 12.580 2.241 2.053 1.00 0.00 H new ATOM 0 HB3 ASN A 19 12.877 0.553 1.691 1.00 0.00 H new ATOM 0 HD21 ASN A 19 15.590 2.239 4.333 1.00 0.00 H new ATOM 0 HD22 ASN A 19 15.159 3.110 2.857 1.00 0.00 H new ATOM 326 N GLY A 20 14.975 0.835 -1.377 1.00 0.00 N ATOM 327 CA GLY A 20 15.563 -0.245 -2.164 1.00 0.00 C ATOM 328 C GLY A 20 16.629 0.283 -3.095 1.00 0.00 C ATOM 329 O GLY A 20 17.607 0.975 -2.674 1.00 0.00 O ATOM 330 OXT GLY A 20 16.488 -0.006 -4.324 1.00 0.00 O ATOM 0 H GLY A 20 14.782 1.683 -1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 20 15.994 -0.992 -1.498 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.785 -0.744 -2.742 1.00 0.00 H new TER 334 GLY A 20