USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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 ARG N :NH3+ -128:sc= -0.405 (180deg=-1.67!) USER MOD Single : A 7 ASN : amide:sc= -0.345 X(o=-0.35,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 19 GLN : amide:sc= -1.73 K(o=-1.7,f=-9.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.688 12.243 -6.210 1.00 0.00 N ATOM 2 CA ARG A 1 1.747 11.550 -5.288 1.00 0.00 C ATOM 3 C ARG A 1 0.305 11.987 -5.542 1.00 0.00 C ATOM 4 O ARG A 1 -0.304 12.663 -4.712 1.00 0.00 O ATOM 5 CB ARG A 1 2.154 11.866 -3.846 1.00 0.00 C ATOM 6 CG ARG A 1 2.229 10.639 -2.954 1.00 0.00 C ATOM 7 CD ARG A 1 3.409 10.716 -2.000 1.00 0.00 C ATOM 8 NE ARG A 1 3.264 11.800 -1.033 1.00 0.00 N ATOM 9 CZ ARG A 1 2.549 11.701 0.082 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.907 10.576 0.364 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.473 12.730 0.917 1.00 0.00 N ATOM 0 H1 ARG A 1 3.288 11.540 -6.687 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.148 12.776 -6.921 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.287 12.898 -5.667 1.00 0.00 H new ATOM 0 HA ARG A 1 1.798 10.475 -5.463 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.125 12.361 -3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.439 12.571 -3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.305 10.545 -2.384 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.316 9.744 -3.571 1.00 0.00 H new ATOM 0 HD2 ARG A 1 3.508 9.769 -1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.327 10.860 -2.570 1.00 0.00 H new ATOM 0 HE ARG A 1 3.738 12.683 -1.224 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.961 9.784 -0.276 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.359 10.503 1.221 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.964 13.598 0.703 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.924 12.653 1.773 1.00 0.00 H new ATOM 27 N PRO A 2 -0.261 11.604 -6.697 1.00 0.00 N ATOM 28 CA PRO A 2 -1.636 11.959 -7.055 1.00 0.00 C ATOM 29 C PRO A 2 -2.666 11.125 -6.299 1.00 0.00 C ATOM 30 O PRO A 2 -2.324 10.132 -5.656 1.00 0.00 O ATOM 31 CB PRO A 2 -1.693 11.651 -8.551 1.00 0.00 C ATOM 32 CG PRO A 2 -0.707 10.552 -8.744 1.00 0.00 C ATOM 33 CD PRO A 2 0.394 10.796 -7.745 1.00 0.00 C ATOM 0 HA PRO A 2 -1.873 12.993 -6.806 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.694 11.344 -8.855 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.433 12.526 -9.146 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.171 9.579 -8.582 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.317 10.553 -9.762 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.786 9.861 -7.344 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.233 11.327 -8.195 1.00 0.00 H new ATOM 41 N GLU A 3 -3.927 11.534 -6.384 1.00 0.00 N ATOM 42 CA GLU A 3 -5.009 10.824 -5.710 1.00 0.00 C ATOM 43 C GLU A 3 -5.767 9.935 -6.692 1.00 0.00 C ATOM 44 O GLU A 3 -6.380 8.942 -6.300 1.00 0.00 O ATOM 45 CB GLU A 3 -5.971 11.820 -5.059 1.00 0.00 C ATOM 46 CG GLU A 3 -6.304 11.491 -3.612 1.00 0.00 C ATOM 47 CD GLU A 3 -6.907 10.110 -3.451 1.00 0.00 C ATOM 48 OE1 GLU A 3 -8.051 9.905 -3.911 1.00 0.00 O ATOM 49 OE2 GLU A 3 -6.239 9.234 -2.864 1.00 0.00 O ATOM 0 H GLU A 3 -4.226 12.353 -6.913 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.572 10.192 -4.936 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.533 12.817 -5.104 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.894 11.851 -5.637 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.398 11.560 -3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.001 12.235 -3.225 1.00 0.00 H new ATOM 56 N CYS A 4 -5.720 10.301 -7.969 1.00 0.00 N ATOM 57 CA CYS A 4 -6.401 9.542 -9.012 1.00 0.00 C ATOM 58 C CYS A 4 -5.556 9.493 -10.282 1.00 0.00 C ATOM 59 O CYS A 4 -4.896 10.470 -10.636 1.00 0.00 O ATOM 60 CB CYS A 4 -7.766 10.165 -9.313 1.00 0.00 C ATOM 61 SG CYS A 4 -8.609 9.464 -10.770 1.00 0.00 S ATOM 0 H CYS A 4 -5.216 11.121 -8.307 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.547 8.523 -8.655 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.409 10.040 -8.442 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.637 11.237 -9.464 1.00 0.00 H new ATOM 66 N VAL A 5 -5.583 8.352 -10.965 1.00 0.00 N ATOM 67 CA VAL A 5 -4.820 8.181 -12.196 1.00 0.00 C ATOM 68 C VAL A 5 -5.734 7.826 -13.363 1.00 0.00 C ATOM 69 O VAL A 5 -5.979 8.649 -14.245 1.00 0.00 O ATOM 70 CB VAL A 5 -3.743 7.089 -12.045 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.965 6.915 -13.343 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.805 7.422 -10.895 1.00 0.00 C ATOM 0 H VAL A 5 -6.124 7.534 -10.687 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.330 9.133 -12.400 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.240 6.146 -11.820 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.210 6.139 -13.214 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.649 6.626 -14.141 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.478 7.855 -13.604 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.051 6.640 -10.803 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.316 8.377 -11.089 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.375 7.488 -9.968 1.00 0.00 H new ATOM 82 N LEU A 6 -6.235 6.594 -13.368 1.00 0.00 N ATOM 83 CA LEU A 6 -7.116 6.134 -14.427 1.00 0.00 C ATOM 84 C LEU A 6 -8.575 6.394 -14.075 1.00 0.00 C ATOM 85 O LEU A 6 -8.973 6.277 -12.918 1.00 0.00 O ATOM 86 CB LEU A 6 -6.898 4.642 -14.661 1.00 0.00 C ATOM 87 CG LEU A 6 -7.179 4.152 -16.054 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.263 4.855 -17.021 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.964 2.658 -16.101 1.00 0.00 C ATOM 0 H LEU A 6 -6.043 5.898 -12.647 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.881 6.687 -15.337 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.864 4.401 -14.413 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.530 4.088 -13.967 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.210 4.368 -16.333 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.463 4.503 -18.033 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.436 5.930 -16.970 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.226 4.642 -16.761 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.166 2.293 -17.108 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.933 2.430 -15.832 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.639 2.171 -15.397 1.00 0.00 H new ATOM 101 N ASN A 7 -9.373 6.739 -15.080 1.00 0.00 N ATOM 102 CA ASN A 7 -10.791 7.004 -14.869 1.00 0.00 C ATOM 103 C ASN A 7 -11.436 5.868 -14.082 1.00 0.00 C ATOM 104 O ASN A 7 -12.368 6.082 -13.305 1.00 0.00 O ATOM 105 CB ASN A 7 -11.503 7.183 -16.211 1.00 0.00 C ATOM 106 CG ASN A 7 -11.722 8.641 -16.561 1.00 0.00 C ATOM 107 OD1 ASN A 7 -10.774 9.421 -16.645 1.00 0.00 O ATOM 108 ND2 ASN A 7 -12.979 9.017 -16.766 1.00 0.00 N ATOM 0 H ASN A 7 -9.063 6.841 -16.046 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.887 7.925 -14.294 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.915 6.708 -16.997 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.465 6.672 -16.179 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -13.189 9.986 -17.004 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.734 8.336 -16.686 1.00 0.00 H new ATOM 115 N SER A 8 -10.923 4.658 -14.285 1.00 0.00 N ATOM 116 CA SER A 8 -11.435 3.481 -13.596 1.00 0.00 C ATOM 117 C SER A 8 -11.229 3.602 -12.090 1.00 0.00 C ATOM 118 O SER A 8 -11.937 2.972 -11.304 1.00 0.00 O ATOM 119 CB SER A 8 -10.739 2.220 -14.115 1.00 0.00 C ATOM 120 OG SER A 8 -11.336 1.763 -15.317 1.00 0.00 O ATOM 0 H SER A 8 -10.151 4.468 -14.924 1.00 0.00 H new ATOM 0 HA SER A 8 -12.504 3.409 -13.796 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.683 2.429 -14.287 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.790 1.436 -13.359 1.00 0.00 H new ATOM 0 HG SER A 8 -10.871 0.958 -15.628 1.00 0.00 H new ATOM 126 N ASP A 9 -10.252 4.413 -11.693 1.00 0.00 N ATOM 127 CA ASP A 9 -9.952 4.614 -10.284 1.00 0.00 C ATOM 128 C ASP A 9 -11.210 4.988 -9.507 1.00 0.00 C ATOM 129 O ASP A 9 -11.394 4.569 -8.364 1.00 0.00 O ATOM 130 CB ASP A 9 -8.896 5.706 -10.124 1.00 0.00 C ATOM 131 CG ASP A 9 -7.503 5.220 -10.469 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.256 4.000 -10.360 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.658 6.057 -10.849 1.00 0.00 O ATOM 0 H ASP A 9 -9.656 4.941 -12.330 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.565 3.678 -9.880 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.152 6.551 -10.764 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.907 6.070 -9.096 1.00 0.00 H new ATOM 138 N CYS A 10 -12.069 5.785 -10.135 1.00 0.00 N ATOM 139 CA CYS A 10 -13.304 6.227 -9.511 1.00 0.00 C ATOM 140 C CYS A 10 -14.497 5.516 -10.149 1.00 0.00 C ATOM 141 O CYS A 10 -14.367 4.906 -11.210 1.00 0.00 O ATOM 142 CB CYS A 10 -13.454 7.744 -9.674 1.00 0.00 C ATOM 143 SG CYS A 10 -11.886 8.661 -9.854 1.00 0.00 S ATOM 0 H CYS A 10 -11.928 6.138 -11.082 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.273 5.982 -8.449 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.074 7.940 -10.548 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -13.989 8.136 -8.809 1.00 0.00 H new ATOM 148 N PRO A 11 -15.680 5.589 -9.518 1.00 0.00 N ATOM 149 CA PRO A 11 -16.897 4.954 -10.040 1.00 0.00 C ATOM 150 C PRO A 11 -17.227 5.423 -11.453 1.00 0.00 C ATOM 151 O PRO A 11 -16.811 6.503 -11.871 1.00 0.00 O ATOM 152 CB PRO A 11 -17.990 5.403 -9.059 1.00 0.00 C ATOM 153 CG PRO A 11 -17.406 6.573 -8.345 1.00 0.00 C ATOM 154 CD PRO A 11 -15.939 6.297 -8.258 1.00 0.00 C ATOM 0 HA PRO A 11 -16.793 3.871 -10.111 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.905 5.677 -9.585 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -18.249 4.605 -8.364 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.600 7.499 -8.886 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.844 6.686 -7.353 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -15.356 7.215 -8.180 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.691 5.687 -7.390 1.00 0.00 H new ATOM 162 N SER A 12 -17.975 4.603 -12.186 1.00 0.00 N ATOM 163 CA SER A 12 -18.358 4.934 -13.553 1.00 0.00 C ATOM 164 C SER A 12 -18.925 6.348 -13.640 1.00 0.00 C ATOM 165 O SER A 12 -18.545 7.129 -14.512 1.00 0.00 O ATOM 166 CB SER A 12 -19.386 3.927 -14.074 1.00 0.00 C ATOM 167 OG SER A 12 -18.752 2.761 -14.569 1.00 0.00 O ATOM 0 H SER A 12 -18.327 3.705 -11.855 1.00 0.00 H new ATOM 0 HA SER A 12 -17.463 4.886 -14.173 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.075 3.658 -13.273 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.980 4.385 -14.865 1.00 0.00 H new ATOM 0 HG SER A 12 -19.430 2.133 -14.894 1.00 0.00 H new ATOM 173 N ASN A 13 -19.838 6.667 -12.731 1.00 0.00 N ATOM 174 CA ASN A 13 -20.464 7.981 -12.701 1.00 0.00 C ATOM 175 C ASN A 13 -19.420 9.087 -12.600 1.00 0.00 C ATOM 176 O ASN A 13 -19.520 10.112 -13.275 1.00 0.00 O ATOM 177 CB ASN A 13 -21.441 8.077 -11.528 1.00 0.00 C ATOM 178 CG ASN A 13 -22.604 9.004 -11.822 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.525 10.210 -11.588 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.692 8.443 -12.335 1.00 0.00 N ATOM 0 H ASN A 13 -20.162 6.030 -12.003 1.00 0.00 H new ATOM 0 HA ASN A 13 -21.011 8.112 -13.635 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -21.822 7.083 -11.293 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.911 8.432 -10.644 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.507 9.016 -12.552 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -23.713 7.439 -12.513 1.00 0.00 H new ATOM 187 N GLN A 14 -18.422 8.877 -11.749 1.00 0.00 N ATOM 188 CA GLN A 14 -17.362 9.861 -11.556 1.00 0.00 C ATOM 189 C GLN A 14 -16.222 9.639 -12.545 1.00 0.00 C ATOM 190 O GLN A 14 -16.247 8.697 -13.336 1.00 0.00 O ATOM 191 CB GLN A 14 -16.829 9.795 -10.124 1.00 0.00 C ATOM 192 CG GLN A 14 -17.854 10.191 -9.074 1.00 0.00 C ATOM 193 CD GLN A 14 -17.216 10.579 -7.755 1.00 0.00 C ATOM 194 OE1 GLN A 14 -17.256 9.821 -6.785 1.00 0.00 O ATOM 195 NE2 GLN A 14 -16.622 11.767 -7.710 1.00 0.00 N ATOM 0 H GLN A 14 -18.324 8.035 -11.182 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.785 10.850 -11.734 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.485 8.781 -9.920 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.961 10.449 -10.038 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.446 11.027 -9.447 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.541 9.361 -8.911 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -16.612 12.364 -8.537 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -16.176 12.082 -6.848 1.00 0.00 H new ATOM 204 N ALA A 15 -15.222 10.513 -12.490 1.00 0.00 N ATOM 205 CA ALA A 15 -14.071 10.414 -13.379 1.00 0.00 C ATOM 206 C ALA A 15 -12.810 10.938 -12.701 1.00 0.00 C ATOM 207 O ALA A 15 -12.811 11.230 -11.505 1.00 0.00 O ATOM 208 CB ALA A 15 -14.333 11.176 -14.669 1.00 0.00 C ATOM 0 H ALA A 15 -15.186 11.297 -11.839 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.916 9.362 -13.617 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.465 11.093 -15.323 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.206 10.756 -15.169 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.516 12.226 -14.441 1.00 0.00 H new ATOM 214 N CYS A 16 -11.736 11.055 -13.474 1.00 0.00 N ATOM 215 CA CYS A 16 -10.467 11.546 -12.951 1.00 0.00 C ATOM 216 C CYS A 16 -10.241 13.000 -13.351 1.00 0.00 C ATOM 217 O CYS A 16 -10.197 13.328 -14.536 1.00 0.00 O ATOM 218 CB CYS A 16 -9.315 10.680 -13.460 1.00 0.00 C ATOM 219 SG CYS A 16 -7.900 10.571 -12.317 1.00 0.00 S ATOM 0 H CYS A 16 -11.719 10.816 -14.466 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.503 11.489 -11.863 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.689 9.675 -13.654 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.968 11.080 -14.413 1.00 0.00 H new ATOM 224 N VAL A 17 -10.095 13.867 -12.355 1.00 0.00 N ATOM 225 CA VAL A 17 -9.872 15.286 -12.603 1.00 0.00 C ATOM 226 C VAL A 17 -8.770 15.828 -11.704 1.00 0.00 C ATOM 227 O VAL A 17 -8.832 15.700 -10.482 1.00 0.00 O ATOM 228 CB VAL A 17 -11.153 16.107 -12.370 1.00 0.00 C ATOM 229 CG1 VAL A 17 -10.968 17.533 -12.864 1.00 0.00 C ATOM 230 CG2 VAL A 17 -12.342 15.445 -13.050 1.00 0.00 C ATOM 0 H VAL A 17 -10.127 13.611 -11.368 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.573 15.382 -13.647 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.353 16.143 -11.299 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.883 18.099 -12.692 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.145 18.001 -12.325 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.743 17.522 -13.931 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -13.239 16.039 -12.875 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -12.156 15.376 -14.122 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.484 14.445 -12.641 1.00 0.00 H new ATOM 240 N ASN A 18 -7.761 16.438 -12.316 1.00 0.00 N ATOM 241 CA ASN A 18 -6.644 17.001 -11.565 1.00 0.00 C ATOM 242 C ASN A 18 -6.100 15.986 -10.564 1.00 0.00 C ATOM 243 O ASN A 18 -6.095 16.230 -9.358 1.00 0.00 O ATOM 244 CB ASN A 18 -7.085 18.272 -10.836 1.00 0.00 C ATOM 245 CG ASN A 18 -5.965 19.287 -10.713 1.00 0.00 C ATOM 246 OD1 ASN A 18 -4.862 18.959 -10.276 1.00 0.00 O ATOM 247 ND2 ASN A 18 -6.245 20.527 -11.098 1.00 0.00 N ATOM 0 H ASN A 18 -7.693 16.555 -13.327 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.850 17.252 -12.268 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.922 18.722 -11.370 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.445 18.010 -9.841 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.531 21.253 -11.038 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.174 20.753 -11.454 1.00 0.00 H new ATOM 254 N GLN A 19 -5.643 14.846 -11.074 1.00 0.00 N ATOM 255 CA GLN A 19 -5.099 13.791 -10.232 1.00 0.00 C ATOM 256 C GLN A 19 -6.010 13.513 -9.038 1.00 0.00 C ATOM 257 O GLN A 19 -5.553 13.067 -7.986 1.00 0.00 O ATOM 258 CB GLN A 19 -3.704 14.180 -9.753 1.00 0.00 C ATOM 259 CG GLN A 19 -2.680 14.259 -10.872 1.00 0.00 C ATOM 260 CD GLN A 19 -2.644 13.001 -11.718 1.00 0.00 C ATOM 261 OE1 GLN A 19 -2.415 11.903 -11.209 1.00 0.00 O ATOM 262 NE2 GLN A 19 -2.869 13.157 -13.017 1.00 0.00 N ATOM 0 H GLN A 19 -5.640 14.631 -12.071 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.035 12.878 -10.824 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.757 15.146 -9.251 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.367 13.454 -9.013 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.908 15.114 -11.508 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.693 14.434 -10.445 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.054 14.086 -13.394 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.856 12.348 -13.638 1.00 0.00 H new ATOM 271 N LYS A 20 -7.301 13.784 -9.210 1.00 0.00 N ATOM 272 CA LYS A 20 -8.280 13.567 -8.153 1.00 0.00 C ATOM 273 C LYS A 20 -9.621 13.130 -8.735 1.00 0.00 C ATOM 274 O LYS A 20 -10.006 13.564 -9.819 1.00 0.00 O ATOM 275 CB LYS A 20 -8.460 14.846 -7.336 1.00 0.00 C ATOM 276 CG LYS A 20 -8.547 14.607 -5.839 1.00 0.00 C ATOM 277 CD LYS A 20 -7.330 15.156 -5.109 1.00 0.00 C ATOM 278 CE LYS A 20 -7.402 16.667 -4.959 1.00 0.00 C ATOM 279 NZ LYS A 20 -6.678 17.143 -3.749 1.00 0.00 N ATOM 0 H LYS A 20 -7.693 14.156 -10.075 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.911 12.773 -7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.626 15.517 -7.540 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.366 15.354 -7.667 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.449 15.077 -5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.635 13.538 -5.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.257 14.695 -4.124 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.426 14.887 -5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.977 17.140 -5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.446 16.976 -4.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.752 18.178 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.099 16.713 -2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.676 16.871 -3.814 1.00 0.00 H new ATOM 293 N CYS A 21 -10.329 12.272 -8.008 1.00 0.00 N ATOM 294 CA CYS A 21 -11.626 11.781 -8.456 1.00 0.00 C ATOM 295 C CYS A 21 -12.662 12.902 -8.457 1.00 0.00 C ATOM 296 O CYS A 21 -12.664 13.760 -7.575 1.00 0.00 O ATOM 297 CB CYS A 21 -12.093 10.635 -7.559 1.00 0.00 C ATOM 298 SG CYS A 21 -11.319 9.030 -7.940 1.00 0.00 S ATOM 0 H CYS A 21 -10.026 11.903 -7.107 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.518 11.414 -9.477 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.882 10.891 -6.521 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.175 10.535 -7.649 1.00 0.00 H new ATOM 303 N ARG A 22 -13.539 12.891 -9.457 1.00 0.00 N ATOM 304 CA ARG A 22 -14.576 13.908 -9.574 1.00 0.00 C ATOM 305 C ARG A 22 -15.420 13.686 -10.826 1.00 0.00 C ATOM 306 O ARG A 22 -15.018 12.961 -11.736 1.00 0.00 O ATOM 307 CB ARG A 22 -13.943 15.299 -9.615 1.00 0.00 C ATOM 308 CG ARG A 22 -14.757 16.359 -8.896 1.00 0.00 C ATOM 309 CD ARG A 22 -13.869 17.478 -8.373 1.00 0.00 C ATOM 310 NE ARG A 22 -14.109 17.749 -6.958 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.199 18.270 -6.137 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.000 18.609 -6.594 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.493 18.460 -4.857 1.00 0.00 N ATOM 0 H ARG A 22 -13.551 12.189 -10.197 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.227 13.832 -8.703 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.950 15.250 -9.168 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.810 15.598 -10.655 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.503 16.771 -9.576 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.299 15.904 -8.067 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.823 17.209 -8.519 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.049 18.384 -8.952 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.028 17.526 -6.576 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.772 18.471 -7.578 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.307 19.008 -5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.415 18.207 -4.503 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.797 18.859 -4.228 1.00 0.00 H new ATOM 327 N ASP A 23 -16.589 14.318 -10.867 1.00 0.00 N ATOM 328 CA ASP A 23 -17.488 14.193 -12.009 1.00 0.00 C ATOM 329 C ASP A 23 -16.839 14.755 -13.272 1.00 0.00 C ATOM 330 O ASP A 23 -16.139 15.765 -13.222 1.00 0.00 O ATOM 331 CB ASP A 23 -18.804 14.925 -11.727 1.00 0.00 C ATOM 332 CG ASP A 23 -20.004 14.212 -12.318 1.00 0.00 C ATOM 333 OD1 ASP A 23 -20.299 13.082 -11.876 1.00 0.00 O ATOM 334 OD2 ASP A 23 -20.648 14.783 -13.223 1.00 0.00 O ATOM 0 H ASP A 23 -16.936 14.922 -10.122 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.695 13.135 -12.168 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.938 15.023 -10.650 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.749 15.935 -12.134 1.00 0.00 H new ATOM 339 N PRO A 24 -17.062 14.103 -14.427 1.00 0.00 N ATOM 340 CA PRO A 24 -16.491 14.546 -15.705 1.00 0.00 C ATOM 341 C PRO A 24 -17.039 15.901 -16.142 1.00 0.00 C ATOM 342 O PRO A 24 -18.235 16.161 -15.898 1.00 0.00 O ATOM 343 CB PRO A 24 -16.917 13.453 -16.690 1.00 0.00 C ATOM 344 CG PRO A 24 -18.113 12.822 -16.065 1.00 0.00 C ATOM 345 CD PRO A 24 -17.885 12.891 -14.581 1.00 0.00 C ATOM 346 OXT PRO A 24 -16.265 16.691 -16.724 1.00 0.00 O ATOM 0 HA PRO A 24 -15.411 14.680 -15.643 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.156 13.873 -17.667 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.120 12.725 -16.842 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.025 13.350 -16.345 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.228 11.790 -16.395 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.823 12.968 -14.032 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.371 12.004 -14.210 1.00 0.00 H new TER 354 PRO A 24