USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 GLY N :NH3+ -126:sc= 0.0982 (180deg=0) USER MOD Single : A 7 MET CE :methyl -147:sc= 0 (180deg=-0.205) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 24 ASN : amide:sc= 0.388 K(o=0.39,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.961 1.688 6.335 1.00 0.00 N ATOM 2 CA GLY A 1 10.560 1.481 6.801 1.00 0.00 C ATOM 3 C GLY A 1 9.576 1.636 5.636 1.00 0.00 C ATOM 4 O GLY A 1 9.972 1.661 4.487 1.00 0.00 O ATOM 0 H1 GLY A 1 12.542 0.869 6.606 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.971 1.792 5.300 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.349 2.548 6.773 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.460 0.488 7.239 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.321 2.201 7.584 1.00 0.00 H new ATOM 10 N CYS A 2 8.316 1.732 5.981 1.00 0.00 N ATOM 11 CA CYS A 2 7.233 1.890 4.961 1.00 0.00 C ATOM 12 C CYS A 2 6.491 3.224 5.209 1.00 0.00 C ATOM 13 O CYS A 2 5.565 3.257 5.998 1.00 0.00 O ATOM 14 CB CYS A 2 6.258 0.707 5.085 1.00 0.00 C ATOM 15 SG CYS A 2 4.728 0.823 4.124 1.00 0.00 S ATOM 0 H CYS A 2 7.986 1.707 6.946 1.00 0.00 H new ATOM 0 HA CYS A 2 7.657 1.903 3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.782 -0.201 4.786 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.994 0.590 6.136 1.00 0.00 H new ATOM 20 N PRO A 3 6.901 4.289 4.548 1.00 0.00 N ATOM 21 CA PRO A 3 6.243 5.608 4.715 1.00 0.00 C ATOM 22 C PRO A 3 4.778 5.549 4.267 1.00 0.00 C ATOM 23 O PRO A 3 4.486 5.250 3.124 1.00 0.00 O ATOM 24 CB PRO A 3 7.058 6.606 3.882 1.00 0.00 C ATOM 25 CG PRO A 3 8.129 5.786 3.110 1.00 0.00 C ATOM 26 CD PRO A 3 8.036 4.316 3.582 1.00 0.00 C ATOM 0 HA PRO A 3 6.222 5.914 5.761 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.413 7.147 3.189 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.530 7.349 4.524 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.959 5.853 2.035 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.125 6.185 3.300 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.856 3.643 2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.964 3.994 4.055 1.00 0.00 H new ATOM 34 N ARG A 4 3.909 5.835 5.202 1.00 0.00 N ATOM 35 CA ARG A 4 2.440 5.831 4.949 1.00 0.00 C ATOM 36 C ARG A 4 2.072 6.686 3.723 1.00 0.00 C ATOM 37 O ARG A 4 2.665 7.722 3.488 1.00 0.00 O ATOM 38 CB ARG A 4 1.726 6.369 6.208 1.00 0.00 C ATOM 39 CG ARG A 4 2.336 7.729 6.649 1.00 0.00 C ATOM 40 CD ARG A 4 1.634 8.220 7.921 1.00 0.00 C ATOM 41 NE ARG A 4 0.358 8.881 7.517 1.00 0.00 N ATOM 42 CZ ARG A 4 0.214 10.164 7.698 1.00 0.00 C ATOM 43 NH1 ARG A 4 0.683 10.983 6.798 1.00 0.00 N ATOM 44 NH2 ARG A 4 -0.391 10.579 8.776 1.00 0.00 N ATOM 0 H ARG A 4 4.167 6.078 6.158 1.00 0.00 H new ATOM 0 HA ARG A 4 2.120 4.811 4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.662 6.491 6.004 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.814 5.646 7.019 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.405 7.617 6.831 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.224 8.465 5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.435 7.385 8.593 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.271 8.920 8.462 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.396 8.333 7.102 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.153 10.616 5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.580 11.990 6.922 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.740 9.904 9.457 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.515 11.578 8.939 1.00 0.00 H new ATOM 58 N LEU A 5 1.101 6.217 2.982 1.00 0.00 N ATOM 59 CA LEU A 5 0.630 6.925 1.764 1.00 0.00 C ATOM 60 C LEU A 5 -0.681 6.282 1.303 1.00 0.00 C ATOM 61 O LEU A 5 -0.781 5.071 1.237 1.00 0.00 O ATOM 62 CB LEU A 5 1.710 6.810 0.639 1.00 0.00 C ATOM 63 CG LEU A 5 1.816 8.108 -0.223 1.00 0.00 C ATOM 64 CD1 LEU A 5 0.454 8.485 -0.855 1.00 0.00 C ATOM 65 CD2 LEU A 5 2.354 9.289 0.618 1.00 0.00 C ATOM 0 H LEU A 5 0.605 5.348 3.180 1.00 0.00 H new ATOM 0 HA LEU A 5 0.465 7.980 1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.679 6.597 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.468 5.967 -0.008 1.00 0.00 H new ATOM 0 HG LEU A 5 2.520 7.901 -1.029 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.567 9.393 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.114 7.673 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.279 8.655 -0.066 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.418 10.180 -0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.679 9.478 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.344 9.042 1.001 1.00 0.00 H new ATOM 77 N LEU A 6 -1.644 7.119 1.004 1.00 0.00 N ATOM 78 CA LEU A 6 -2.977 6.650 0.540 1.00 0.00 C ATOM 79 C LEU A 6 -2.817 5.801 -0.733 1.00 0.00 C ATOM 80 O LEU A 6 -2.727 6.320 -1.829 1.00 0.00 O ATOM 81 CB LEU A 6 -3.853 7.901 0.282 1.00 0.00 C ATOM 82 CG LEU A 6 -5.351 7.496 0.097 1.00 0.00 C ATOM 83 CD1 LEU A 6 -6.254 8.525 0.807 1.00 0.00 C ATOM 84 CD2 LEU A 6 -5.714 7.479 -1.405 1.00 0.00 C ATOM 0 H LEU A 6 -1.554 8.133 1.066 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.455 6.021 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.759 8.596 1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.499 8.422 -0.608 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.501 6.504 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.299 8.242 0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.013 8.548 1.870 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.089 9.512 0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.760 7.196 -1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.557 8.471 -1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.082 6.758 -1.924 1.00 0.00 H new ATOM 96 N MET A 7 -2.784 4.508 -0.526 1.00 0.00 N ATOM 97 CA MET A 7 -2.632 3.536 -1.650 1.00 0.00 C ATOM 98 C MET A 7 -3.531 2.321 -1.394 1.00 0.00 C ATOM 99 O MET A 7 -3.331 1.602 -0.434 1.00 0.00 O ATOM 100 CB MET A 7 -1.149 3.094 -1.734 1.00 0.00 C ATOM 101 CG MET A 7 -0.361 4.007 -2.698 1.00 0.00 C ATOM 102 SD MET A 7 -0.200 3.458 -4.416 1.00 0.00 S ATOM 103 CE MET A 7 0.902 2.047 -4.142 1.00 0.00 C ATOM 0 H MET A 7 -2.858 4.077 0.396 1.00 0.00 H new ATOM 0 HA MET A 7 -2.924 4.001 -2.592 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.698 3.128 -0.742 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.091 2.060 -2.075 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.838 4.987 -2.700 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.641 4.142 -2.291 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.567 1.933 -4.998 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.494 2.217 -3.243 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.309 1.141 -4.020 1.00 0.00 H new ATOM 113 N ARG A 8 -4.495 2.138 -2.262 1.00 0.00 N ATOM 114 CA ARG A 8 -5.436 0.983 -2.119 1.00 0.00 C ATOM 115 C ARG A 8 -4.654 -0.322 -2.318 1.00 0.00 C ATOM 116 O ARG A 8 -3.745 -0.383 -3.123 1.00 0.00 O ATOM 117 CB ARG A 8 -6.568 1.094 -3.178 1.00 0.00 C ATOM 118 CG ARG A 8 -6.014 1.407 -4.601 1.00 0.00 C ATOM 119 CD ARG A 8 -6.419 0.291 -5.591 1.00 0.00 C ATOM 120 NE ARG A 8 -5.503 -0.879 -5.400 1.00 0.00 N ATOM 121 CZ ARG A 8 -4.300 -0.910 -5.921 1.00 0.00 C ATOM 122 NH1 ARG A 8 -3.860 0.085 -6.644 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.565 -1.962 -5.690 1.00 0.00 N ATOM 0 H ARG A 8 -4.672 2.740 -3.066 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.885 0.991 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.130 0.160 -3.206 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.266 1.877 -2.881 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.400 2.366 -4.946 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.928 1.494 -4.565 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.453 -0.008 -5.421 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.357 0.655 -6.616 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.824 -1.675 -4.849 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.454 0.898 -6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.922 0.049 -7.044 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.931 -2.725 -5.121 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.624 -2.022 -6.079 1.00 0.00 H new ATOM 137 N CYS A 9 -5.040 -1.320 -1.569 1.00 0.00 N ATOM 138 CA CYS A 9 -4.376 -2.656 -1.642 1.00 0.00 C ATOM 139 C CYS A 9 -5.355 -3.749 -2.090 1.00 0.00 C ATOM 140 O CYS A 9 -6.394 -3.474 -2.661 1.00 0.00 O ATOM 141 CB CYS A 9 -3.798 -2.961 -0.238 1.00 0.00 C ATOM 142 SG CYS A 9 -4.817 -3.886 0.942 1.00 0.00 S ATOM 0 H CYS A 9 -5.804 -1.265 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.580 -2.639 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.869 -3.514 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.537 -2.010 0.226 1.00 0.00 H new ATOM 147 N LYS A 10 -4.963 -4.963 -1.808 1.00 0.00 N ATOM 148 CA LYS A 10 -5.751 -6.173 -2.145 1.00 0.00 C ATOM 149 C LYS A 10 -5.432 -7.267 -1.112 1.00 0.00 C ATOM 150 O LYS A 10 -6.222 -8.165 -0.890 1.00 0.00 O ATOM 151 CB LYS A 10 -5.373 -6.642 -3.576 1.00 0.00 C ATOM 152 CG LYS A 10 -6.484 -6.234 -4.586 1.00 0.00 C ATOM 153 CD LYS A 10 -7.223 -7.485 -5.115 1.00 0.00 C ATOM 154 CE LYS A 10 -8.153 -8.063 -4.031 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.911 -9.217 -4.591 1.00 0.00 N ATOM 0 H LYS A 10 -4.083 -5.168 -1.334 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.819 -5.958 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.422 -6.200 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.239 -7.724 -3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.194 -5.563 -4.103 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.043 -5.686 -5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.804 -7.224 -5.999 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.499 -8.240 -5.421 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.569 -8.382 -3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.844 -7.295 -3.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.539 -9.608 -3.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.480 -8.898 -5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.244 -9.952 -4.903 1.00 0.00 H new ATOM 169 N GLN A 11 -4.273 -7.137 -0.518 1.00 0.00 N ATOM 170 CA GLN A 11 -3.778 -8.095 0.518 1.00 0.00 C ATOM 171 C GLN A 11 -2.898 -7.315 1.507 1.00 0.00 C ATOM 172 O GLN A 11 -2.528 -6.187 1.243 1.00 0.00 O ATOM 173 CB GLN A 11 -2.936 -9.197 -0.154 1.00 0.00 C ATOM 174 CG GLN A 11 -3.834 -10.148 -0.968 1.00 0.00 C ATOM 175 CD GLN A 11 -2.961 -11.265 -1.553 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.561 -12.183 -0.867 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.642 -11.222 -2.817 1.00 0.00 N ATOM 0 H GLN A 11 -3.624 -6.375 -0.717 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.619 -8.557 1.036 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.190 -8.744 -0.808 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.394 -9.761 0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.612 -10.570 -0.332 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.336 -9.603 -1.767 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.974 -10.454 -3.401 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.061 -11.956 -3.222 1.00 0.00 H new ATOM 186 N ASP A 12 -2.589 -7.925 2.623 1.00 0.00 N ATOM 187 CA ASP A 12 -1.738 -7.249 3.636 1.00 0.00 C ATOM 188 C ASP A 12 -0.358 -6.978 3.010 1.00 0.00 C ATOM 189 O ASP A 12 0.125 -5.862 3.001 1.00 0.00 O ATOM 190 CB ASP A 12 -1.606 -8.164 4.871 1.00 0.00 C ATOM 191 CG ASP A 12 -0.694 -7.472 5.901 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.127 -6.438 6.380 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.375 -8.007 6.144 1.00 0.00 O ATOM 0 H ASP A 12 -2.893 -8.866 2.873 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.182 -6.304 3.948 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.587 -8.358 5.305 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.188 -9.129 4.584 1.00 0.00 H new ATOM 198 N SER A 13 0.215 -8.043 2.508 1.00 0.00 N ATOM 199 CA SER A 13 1.549 -8.009 1.852 1.00 0.00 C ATOM 200 C SER A 13 1.506 -7.379 0.441 1.00 0.00 C ATOM 201 O SER A 13 2.486 -7.424 -0.277 1.00 0.00 O ATOM 202 CB SER A 13 2.077 -9.456 1.777 1.00 0.00 C ATOM 203 OG SER A 13 1.090 -10.158 1.033 1.00 0.00 O ATOM 0 H SER A 13 -0.210 -8.970 2.530 1.00 0.00 H new ATOM 0 HA SER A 13 2.212 -7.379 2.444 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.049 -9.499 1.286 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.203 -9.884 2.771 1.00 0.00 H new ATOM 0 HG SER A 13 1.357 -11.096 0.939 1.00 0.00 H new ATOM 209 N ASP A 14 0.373 -6.817 0.091 1.00 0.00 N ATOM 210 CA ASP A 14 0.174 -6.163 -1.247 1.00 0.00 C ATOM 211 C ASP A 14 1.322 -5.199 -1.581 1.00 0.00 C ATOM 212 O ASP A 14 1.883 -5.246 -2.659 1.00 0.00 O ATOM 213 CB ASP A 14 -1.172 -5.421 -1.194 1.00 0.00 C ATOM 214 CG ASP A 14 -1.453 -4.585 -2.458 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.946 -3.476 -2.507 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.166 -5.104 -3.300 1.00 0.00 O ATOM 0 H ASP A 14 -0.448 -6.783 0.695 1.00 0.00 H new ATOM 0 HA ASP A 14 0.169 -6.915 -2.036 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.975 -6.146 -1.060 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.185 -4.766 -0.323 1.00 0.00 H new ATOM 221 N CYS A 15 1.624 -4.358 -0.628 1.00 0.00 N ATOM 222 CA CYS A 15 2.714 -3.353 -0.793 1.00 0.00 C ATOM 223 C CYS A 15 4.083 -3.971 -0.451 1.00 0.00 C ATOM 224 O CYS A 15 4.167 -5.135 -0.107 1.00 0.00 O ATOM 225 CB CYS A 15 2.366 -2.171 0.122 1.00 0.00 C ATOM 226 SG CYS A 15 1.072 -1.056 -0.477 1.00 0.00 S ATOM 0 H CYS A 15 1.152 -4.325 0.275 1.00 0.00 H new ATOM 0 HA CYS A 15 2.790 -3.014 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.058 -2.566 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.272 -1.588 0.289 1.00 0.00 H new ATOM 231 N LEU A 16 5.112 -3.165 -0.555 1.00 0.00 N ATOM 232 CA LEU A 16 6.513 -3.619 -0.259 1.00 0.00 C ATOM 233 C LEU A 16 6.647 -4.314 1.106 1.00 0.00 C ATOM 234 O LEU A 16 5.976 -3.958 2.052 1.00 0.00 O ATOM 235 CB LEU A 16 7.458 -2.388 -0.302 1.00 0.00 C ATOM 236 CG LEU A 16 8.110 -2.191 -1.702 1.00 0.00 C ATOM 237 CD1 LEU A 16 9.103 -3.338 -2.012 1.00 0.00 C ATOM 238 CD2 LEU A 16 7.033 -2.106 -2.808 1.00 0.00 C ATOM 0 H LEU A 16 5.040 -2.188 -0.839 1.00 0.00 H new ATOM 0 HA LEU A 16 6.784 -4.354 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.896 -1.492 -0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.241 -2.508 0.447 1.00 0.00 H new ATOM 0 HG LEU A 16 8.659 -1.250 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.546 -3.180 -2.995 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.889 -3.352 -1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.573 -4.291 -2.002 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.515 -1.968 -3.776 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.451 -3.027 -2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.373 -1.262 -2.609 1.00 0.00 H new ATOM 250 N ALA A 17 7.524 -5.288 1.157 1.00 0.00 N ATOM 251 CA ALA A 17 7.766 -6.060 2.420 1.00 0.00 C ATOM 252 C ALA A 17 8.030 -5.114 3.607 1.00 0.00 C ATOM 253 O ALA A 17 9.068 -4.485 3.688 1.00 0.00 O ATOM 254 CB ALA A 17 8.974 -6.989 2.201 1.00 0.00 C ATOM 0 H ALA A 17 8.092 -5.586 0.364 1.00 0.00 H new ATOM 0 HA ALA A 17 6.879 -6.646 2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.164 -7.559 3.111 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.762 -7.675 1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.852 -6.392 1.956 1.00 0.00 H new ATOM 260 N GLY A 18 7.061 -5.054 4.486 1.00 0.00 N ATOM 261 CA GLY A 18 7.145 -4.183 5.701 1.00 0.00 C ATOM 262 C GLY A 18 5.819 -3.436 5.883 1.00 0.00 C ATOM 263 O GLY A 18 5.425 -3.126 6.991 1.00 0.00 O ATOM 0 H GLY A 18 6.194 -5.585 4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.358 -4.788 6.582 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.965 -3.472 5.597 1.00 0.00 H new ATOM 267 N CYS A 19 5.170 -3.172 4.775 1.00 0.00 N ATOM 268 CA CYS A 19 3.868 -2.455 4.777 1.00 0.00 C ATOM 269 C CYS A 19 2.736 -3.420 5.133 1.00 0.00 C ATOM 270 O CYS A 19 2.825 -4.610 4.895 1.00 0.00 O ATOM 271 CB CYS A 19 3.645 -1.871 3.388 1.00 0.00 C ATOM 272 SG CYS A 19 4.867 -0.681 2.785 1.00 0.00 S ATOM 0 H CYS A 19 5.503 -3.433 3.847 1.00 0.00 H new ATOM 0 HA CYS A 19 3.880 -1.658 5.520 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.599 -2.697 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.669 -1.387 3.378 1.00 0.00 H new ATOM 277 N VAL A 20 1.703 -2.852 5.695 1.00 0.00 N ATOM 278 CA VAL A 20 0.509 -3.616 6.109 1.00 0.00 C ATOM 279 C VAL A 20 -0.767 -2.874 5.709 1.00 0.00 C ATOM 280 O VAL A 20 -0.803 -1.661 5.645 1.00 0.00 O ATOM 281 CB VAL A 20 0.524 -3.834 7.647 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.565 -4.915 8.003 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.875 -2.522 8.392 1.00 0.00 C ATOM 0 H VAL A 20 1.644 -1.852 5.887 1.00 0.00 H new ATOM 0 HA VAL A 20 0.527 -4.583 5.606 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.471 -4.154 7.957 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.576 -5.068 9.082 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.304 -5.849 7.506 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.552 -4.592 7.672 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.878 -2.704 9.467 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.861 -2.178 8.079 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.133 -1.759 8.155 1.00 0.00 H new ATOM 293 N CYS A 21 -1.770 -3.670 5.459 1.00 0.00 N ATOM 294 CA CYS A 21 -3.115 -3.178 5.049 1.00 0.00 C ATOM 295 C CYS A 21 -4.157 -3.626 6.081 1.00 0.00 C ATOM 296 O CYS A 21 -4.330 -4.807 6.317 1.00 0.00 O ATOM 297 CB CYS A 21 -3.449 -3.758 3.666 1.00 0.00 C ATOM 298 SG CYS A 21 -4.656 -2.849 2.668 1.00 0.00 S ATOM 0 H CYS A 21 -1.707 -4.686 5.526 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.122 -2.089 4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.523 -3.831 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.819 -4.774 3.804 1.00 0.00 H new ATOM 303 N GLY A 22 -4.818 -2.658 6.664 1.00 0.00 N ATOM 304 CA GLY A 22 -5.860 -2.928 7.685 1.00 0.00 C ATOM 305 C GLY A 22 -7.190 -3.298 7.004 1.00 0.00 C ATOM 306 O GLY A 22 -7.253 -3.301 5.791 1.00 0.00 O ATOM 0 H GLY A 22 -4.670 -1.668 6.465 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.539 -3.740 8.337 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.998 -2.049 8.315 1.00 0.00 H new ATOM 310 N PRO A 23 -8.221 -3.593 7.770 1.00 0.00 N ATOM 311 CA PRO A 23 -9.578 -3.858 7.202 1.00 0.00 C ATOM 312 C PRO A 23 -10.013 -2.752 6.217 1.00 0.00 C ATOM 313 O PRO A 23 -10.828 -2.972 5.342 1.00 0.00 O ATOM 314 CB PRO A 23 -10.516 -3.967 8.409 1.00 0.00 C ATOM 315 CG PRO A 23 -9.621 -4.003 9.684 1.00 0.00 C ATOM 316 CD PRO A 23 -8.168 -3.693 9.254 1.00 0.00 C ATOM 0 HA PRO A 23 -9.594 -4.774 6.612 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.200 -3.119 8.443 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.127 -4.867 8.342 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.967 -3.271 10.414 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.677 -4.981 10.162 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.814 -2.764 9.700 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.485 -4.480 9.573 1.00 0.00 H new ATOM 324 N ASN A 24 -9.430 -1.598 6.417 1.00 0.00 N ATOM 325 CA ASN A 24 -9.693 -0.388 5.585 1.00 0.00 C ATOM 326 C ASN A 24 -9.403 -0.605 4.083 1.00 0.00 C ATOM 327 O ASN A 24 -9.889 0.140 3.254 1.00 0.00 O ATOM 328 CB ASN A 24 -8.820 0.766 6.136 1.00 0.00 C ATOM 329 CG ASN A 24 -7.399 0.255 6.428 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.718 -0.232 5.551 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.919 0.345 7.637 1.00 0.00 N ATOM 0 H ASN A 24 -8.750 -1.441 7.160 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.755 -0.152 5.652 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.781 1.581 5.413 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.265 1.168 7.046 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.978 0.007 7.839 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.485 0.753 8.381 1.00 0.00 H new ATOM 338 N GLY A 25 -8.621 -1.613 3.780 1.00 0.00 N ATOM 339 CA GLY A 25 -8.257 -1.943 2.378 1.00 0.00 C ATOM 340 C GLY A 25 -7.171 -1.027 1.793 1.00 0.00 C ATOM 341 O GLY A 25 -7.003 -0.965 0.592 1.00 0.00 O ATOM 0 H GLY A 25 -8.210 -2.237 4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.912 -2.976 2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.149 -1.879 1.755 1.00 0.00 H new ATOM 345 N PHE A 26 -6.460 -0.351 2.660 1.00 0.00 N ATOM 346 CA PHE A 26 -5.369 0.579 2.254 1.00 0.00 C ATOM 347 C PHE A 26 -4.083 0.226 3.005 1.00 0.00 C ATOM 348 O PHE A 26 -4.124 -0.137 4.165 1.00 0.00 O ATOM 349 CB PHE A 26 -5.808 2.006 2.586 1.00 0.00 C ATOM 350 CG PHE A 26 -6.504 2.610 1.362 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.811 2.282 1.056 1.00 0.00 C ATOM 352 CD2 PHE A 26 -5.822 3.491 0.546 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.425 2.827 -0.052 1.00 0.00 C ATOM 354 CE2 PHE A 26 -6.434 4.037 -0.561 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.735 3.705 -0.862 1.00 0.00 C ATOM 0 H PHE A 26 -6.599 -0.410 3.669 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.174 0.494 1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.485 2.003 3.441 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.945 2.610 2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.355 1.595 1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.800 3.754 0.778 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.447 2.566 -0.286 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.893 4.726 -1.193 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.215 4.131 -1.731 1.00 0.00 H new ATOM 365 N CYS A 27 -2.983 0.351 2.305 1.00 0.00 N ATOM 366 CA CYS A 27 -1.650 0.041 2.896 1.00 0.00 C ATOM 367 C CYS A 27 -1.247 1.106 3.928 1.00 0.00 C ATOM 368 O CYS A 27 -1.879 2.137 4.060 1.00 0.00 O ATOM 369 CB CYS A 27 -0.606 0.003 1.780 1.00 0.00 C ATOM 370 SG CYS A 27 -0.541 -1.434 0.681 1.00 0.00 S ATOM 0 H CYS A 27 -2.955 0.660 1.333 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.706 -0.925 3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.758 0.885 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.375 0.106 2.244 1.00 0.00 H new ATOM 375 N GLY A 28 -0.189 0.790 4.623 1.00 0.00 N ATOM 376 CA GLY A 28 0.360 1.700 5.677 1.00 0.00 C ATOM 377 C GLY A 28 1.804 1.297 6.003 1.00 0.00 C ATOM 378 O GLY A 28 2.623 2.196 6.123 1.00 0.00 O ATOM 379 OXT GLY A 28 1.995 0.097 6.112 1.00 0.00 O ATOM 0 H GLY A 28 0.331 -0.079 4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.329 2.733 5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.255 1.646 6.575 1.00 0.00 H new TER 383 GLY A 28