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+ 132:sc= 0.0456 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.4) USER MOD Single : A 8 SER OG : rot 77:sc= -0.774 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00136 USER MOD Single : A 13 ASN : amide:sc= -0.0372 X(o=-0.037,f=-0.02) USER MOD Single : A 14 GLN : amide:sc= -0.117 K(o=-0.12,f=-2.5!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -2.32! C(o=-2.3!,f=-4.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.296 15.033 -2.787 1.00 0.00 N ATOM 2 CA ARG A 1 0.225 13.830 -3.659 1.00 0.00 C ATOM 3 C ARG A 1 -1.113 13.754 -4.385 1.00 0.00 C ATOM 4 O ARG A 1 -2.079 14.408 -3.994 1.00 0.00 O ATOM 5 CB ARG A 1 0.419 12.583 -2.795 1.00 0.00 C ATOM 6 CG ARG A 1 1.853 12.084 -2.758 1.00 0.00 C ATOM 7 CD ARG A 1 1.971 10.676 -3.320 1.00 0.00 C ATOM 8 NE ARG A 1 2.779 10.639 -4.534 1.00 0.00 N ATOM 9 CZ ARG A 1 3.348 9.534 -5.005 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.199 8.383 -4.363 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.066 9.580 -6.118 1.00 0.00 N ATOM 0 H1 ARG A 1 0.640 14.759 -1.845 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.948 15.727 -3.205 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.650 15.456 -2.701 1.00 0.00 H new ATOM 0 HA ARG A 1 1.010 13.893 -4.412 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.093 12.802 -1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.224 11.787 -3.171 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.489 12.759 -3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.217 12.098 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.414 10.022 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.976 10.287 -3.535 1.00 0.00 H new ATOM 0 HE ARG A 1 2.915 11.509 -5.050 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.647 8.345 -3.506 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.636 7.536 -4.726 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.182 10.464 -6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.502 8.732 -6.479 1.00 0.00 H new ATOM 27 N PRO A 2 -1.186 12.948 -5.456 1.00 0.00 N ATOM 28 CA PRO A 2 -2.415 12.784 -6.235 1.00 0.00 C ATOM 29 C PRO A 2 -3.434 11.905 -5.520 1.00 0.00 C ATOM 30 O PRO A 2 -3.097 11.190 -4.577 1.00 0.00 O ATOM 31 CB PRO A 2 -1.925 12.110 -7.514 1.00 0.00 C ATOM 32 CG PRO A 2 -0.733 11.326 -7.085 1.00 0.00 C ATOM 33 CD PRO A 2 -0.081 12.127 -5.988 1.00 0.00 C ATOM 0 HA PRO A 2 -2.928 13.730 -6.406 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.692 11.465 -7.942 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.664 12.845 -8.276 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.024 10.339 -6.727 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.046 11.173 -7.918 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.346 11.482 -5.220 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.730 12.746 -6.371 1.00 0.00 H new ATOM 41 N GLU A 3 -4.682 11.962 -5.972 1.00 0.00 N ATOM 42 CA GLU A 3 -5.748 11.170 -5.369 1.00 0.00 C ATOM 43 C GLU A 3 -6.137 9.998 -6.267 1.00 0.00 C ATOM 44 O GLU A 3 -6.645 8.983 -5.792 1.00 0.00 O ATOM 45 CB GLU A 3 -6.971 12.046 -5.096 1.00 0.00 C ATOM 46 CG GLU A 3 -7.632 11.764 -3.757 1.00 0.00 C ATOM 47 CD GLU A 3 -8.523 10.539 -3.796 1.00 0.00 C ATOM 48 OE1 GLU A 3 -9.018 10.201 -4.892 1.00 0.00 O ATOM 49 OE2 GLU A 3 -8.727 9.918 -2.732 1.00 0.00 O ATOM 0 H GLU A 3 -4.980 12.547 -6.752 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.377 10.771 -4.425 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.673 13.094 -5.131 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.701 11.895 -5.891 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.862 11.625 -2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.223 12.630 -3.458 1.00 0.00 H new ATOM 56 N CYS A 4 -5.895 10.147 -7.565 1.00 0.00 N ATOM 57 CA CYS A 4 -6.221 9.100 -8.528 1.00 0.00 C ATOM 58 C CYS A 4 -5.420 9.280 -9.813 1.00 0.00 C ATOM 59 O CYS A 4 -4.585 10.179 -9.916 1.00 0.00 O ATOM 60 CB CYS A 4 -7.718 9.114 -8.839 1.00 0.00 C ATOM 61 SG CYS A 4 -8.335 10.716 -9.452 1.00 0.00 S ATOM 0 H CYS A 4 -5.475 10.981 -7.975 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.959 8.138 -8.088 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.931 8.346 -9.583 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.268 8.846 -7.937 1.00 0.00 H new ATOM 66 N VAL A 5 -5.679 8.422 -10.795 1.00 0.00 N ATOM 67 CA VAL A 5 -4.980 8.492 -12.073 1.00 0.00 C ATOM 68 C VAL A 5 -5.966 8.653 -13.225 1.00 0.00 C ATOM 69 O VAL A 5 -6.001 9.692 -13.884 1.00 0.00 O ATOM 70 CB VAL A 5 -4.113 7.238 -12.323 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.978 7.559 -13.283 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.567 6.684 -11.014 1.00 0.00 C ATOM 0 H VAL A 5 -6.367 7.671 -10.730 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.327 9.364 -12.026 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.744 6.473 -12.776 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.377 6.665 -13.448 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.390 7.900 -14.233 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.352 8.343 -12.857 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.960 5.802 -11.217 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.954 7.442 -10.526 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.396 6.412 -10.360 1.00 0.00 H new ATOM 82 N LEU A 6 -6.773 7.623 -13.457 1.00 0.00 N ATOM 83 CA LEU A 6 -7.766 7.658 -14.525 1.00 0.00 C ATOM 84 C LEU A 6 -9.159 7.544 -13.944 1.00 0.00 C ATOM 85 O LEU A 6 -9.342 7.537 -12.727 1.00 0.00 O ATOM 86 CB LEU A 6 -7.564 6.514 -15.529 1.00 0.00 C ATOM 87 CG LEU A 6 -6.247 6.493 -16.249 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.163 6.326 -15.232 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.224 5.357 -17.252 1.00 0.00 C ATOM 0 H LEU A 6 -6.759 6.755 -12.921 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.644 8.608 -15.045 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.681 5.568 -15.000 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.360 6.564 -16.272 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.096 7.424 -16.796 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.195 6.308 -15.732 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.193 7.158 -14.529 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.311 5.390 -14.693 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.265 5.349 -17.770 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.364 4.409 -16.732 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.027 5.495 -17.976 1.00 0.00 H new ATOM 101 N ASN A 7 -10.133 7.412 -14.824 1.00 0.00 N ATOM 102 CA ASN A 7 -11.510 7.250 -14.402 1.00 0.00 C ATOM 103 C ASN A 7 -11.695 5.872 -13.765 1.00 0.00 C ATOM 104 O ASN A 7 -12.697 5.618 -13.096 1.00 0.00 O ATOM 105 CB ASN A 7 -12.457 7.416 -15.591 1.00 0.00 C ATOM 106 CG ASN A 7 -12.816 8.866 -15.848 1.00 0.00 C ATOM 107 OD1 ASN A 7 -13.990 9.214 -15.978 1.00 0.00 O ATOM 108 ND2 ASN A 7 -11.804 9.720 -15.922 1.00 0.00 N ATOM 0 H ASN A 7 -9.996 7.414 -15.835 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.747 8.018 -13.666 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.992 6.996 -16.483 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -13.368 6.846 -15.408 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.983 10.710 -16.093 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.847 9.387 -15.808 1.00 0.00 H new ATOM 115 N SER A 8 -10.714 4.984 -13.970 1.00 0.00 N ATOM 116 CA SER A 8 -10.776 3.640 -13.409 1.00 0.00 C ATOM 117 C SER A 8 -10.675 3.688 -11.890 1.00 0.00 C ATOM 118 O SER A 8 -11.209 2.824 -11.194 1.00 0.00 O ATOM 119 CB SER A 8 -9.653 2.770 -13.978 1.00 0.00 C ATOM 120 OG SER A 8 -8.596 3.566 -14.488 1.00 0.00 O ATOM 0 H SER A 8 -9.875 5.176 -14.518 1.00 0.00 H new ATOM 0 HA SER A 8 -11.736 3.202 -13.683 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.271 2.109 -13.200 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.048 2.134 -14.770 1.00 0.00 H new ATOM 0 HG SER A 8 -8.058 3.910 -13.745 1.00 0.00 H new ATOM 126 N ASP A 9 -9.989 4.705 -11.383 1.00 0.00 N ATOM 127 CA ASP A 9 -9.819 4.870 -9.948 1.00 0.00 C ATOM 128 C ASP A 9 -11.173 4.905 -9.250 1.00 0.00 C ATOM 129 O ASP A 9 -11.306 4.472 -8.105 1.00 0.00 O ATOM 130 CB ASP A 9 -9.041 6.152 -9.648 1.00 0.00 C ATOM 131 CG ASP A 9 -8.593 6.234 -8.201 1.00 0.00 C ATOM 132 OD1 ASP A 9 -9.449 6.487 -7.328 1.00 0.00 O ATOM 133 OD2 ASP A 9 -7.386 6.045 -7.943 1.00 0.00 O ATOM 0 H ASP A 9 -9.542 5.428 -11.947 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.253 4.019 -9.570 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.168 6.204 -10.299 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.665 7.015 -9.881 1.00 0.00 H new ATOM 138 N CYS A 10 -12.178 5.429 -9.949 1.00 0.00 N ATOM 139 CA CYS A 10 -13.520 5.530 -9.405 1.00 0.00 C ATOM 140 C CYS A 10 -14.486 4.664 -10.216 1.00 0.00 C ATOM 141 O CYS A 10 -14.077 3.977 -11.152 1.00 0.00 O ATOM 142 CB CYS A 10 -13.976 6.990 -9.427 1.00 0.00 C ATOM 143 SG CYS A 10 -12.634 8.219 -9.278 1.00 0.00 S ATOM 0 H CYS A 10 -12.082 5.790 -10.898 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.514 5.173 -8.375 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.514 7.173 -10.357 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.684 7.146 -8.613 1.00 0.00 H new ATOM 148 N PRO A 11 -15.783 4.684 -9.866 1.00 0.00 N ATOM 149 CA PRO A 11 -16.804 3.904 -10.554 1.00 0.00 C ATOM 150 C PRO A 11 -17.448 4.669 -11.707 1.00 0.00 C ATOM 151 O PRO A 11 -17.248 5.875 -11.854 1.00 0.00 O ATOM 152 CB PRO A 11 -17.820 3.659 -9.444 1.00 0.00 C ATOM 153 CG PRO A 11 -17.738 4.878 -8.580 1.00 0.00 C ATOM 154 CD PRO A 11 -16.361 5.466 -8.764 1.00 0.00 C ATOM 0 HA PRO A 11 -16.404 3.000 -11.013 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.824 3.526 -9.848 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.581 2.757 -8.880 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -18.505 5.600 -8.860 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.909 4.621 -7.535 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.410 6.527 -9.010 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.765 5.377 -7.856 1.00 0.00 H new ATOM 162 N SER A 12 -18.223 3.959 -12.522 1.00 0.00 N ATOM 163 CA SER A 12 -18.897 4.566 -13.659 1.00 0.00 C ATOM 164 C SER A 12 -19.867 5.652 -13.204 1.00 0.00 C ATOM 165 O SER A 12 -21.047 5.389 -12.972 1.00 0.00 O ATOM 166 CB SER A 12 -19.644 3.502 -14.464 1.00 0.00 C ATOM 167 OG SER A 12 -18.854 2.337 -14.624 1.00 0.00 O ATOM 0 H SER A 12 -18.398 2.960 -12.413 1.00 0.00 H new ATOM 0 HA SER A 12 -18.139 5.026 -14.293 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.576 3.247 -13.959 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.910 3.902 -15.442 1.00 0.00 H new ATOM 0 HG SER A 12 -19.354 1.671 -15.140 1.00 0.00 H new ATOM 173 N ASN A 13 -19.360 6.874 -13.085 1.00 0.00 N ATOM 174 CA ASN A 13 -20.170 8.010 -12.663 1.00 0.00 C ATOM 175 C ASN A 13 -19.284 9.219 -12.386 1.00 0.00 C ATOM 176 O ASN A 13 -19.663 10.357 -12.661 1.00 0.00 O ATOM 177 CB ASN A 13 -20.984 7.661 -11.414 1.00 0.00 C ATOM 178 CG ASN A 13 -22.479 7.737 -11.660 1.00 0.00 C ATOM 179 OD1 ASN A 13 -23.197 6.750 -11.500 1.00 0.00 O ATOM 180 ND2 ASN A 13 -22.955 8.913 -12.051 1.00 0.00 N ATOM 0 H ASN A 13 -18.385 7.104 -13.276 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.860 8.254 -13.470 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -20.723 6.656 -11.083 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.716 8.342 -10.607 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -23.953 9.025 -12.231 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.323 9.705 -12.171 1.00 0.00 H new ATOM 187 N GLN A 14 -18.098 8.956 -11.849 1.00 0.00 N ATOM 188 CA GLN A 14 -17.146 10.014 -11.539 1.00 0.00 C ATOM 189 C GLN A 14 -15.962 9.962 -12.500 1.00 0.00 C ATOM 190 O GLN A 14 -15.809 9.004 -13.257 1.00 0.00 O ATOM 191 CB GLN A 14 -16.656 9.883 -10.096 1.00 0.00 C ATOM 192 CG GLN A 14 -17.781 9.859 -9.074 1.00 0.00 C ATOM 193 CD GLN A 14 -17.546 10.813 -7.918 1.00 0.00 C ATOM 194 OE1 GLN A 14 -18.305 11.761 -7.717 1.00 0.00 O ATOM 195 NE2 GLN A 14 -16.492 10.565 -7.151 1.00 0.00 N ATOM 0 H GLN A 14 -17.773 8.017 -11.619 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.649 10.974 -11.653 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.070 8.969 -10.001 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.988 10.715 -9.870 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.719 10.116 -9.567 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.892 8.846 -8.686 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -15.889 9.768 -7.355 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -16.284 11.172 -6.358 1.00 0.00 H new ATOM 204 N ALA A 15 -15.129 10.994 -12.465 1.00 0.00 N ATOM 205 CA ALA A 15 -13.962 11.060 -13.335 1.00 0.00 C ATOM 206 C ALA A 15 -12.746 11.585 -12.584 1.00 0.00 C ATOM 207 O ALA A 15 -12.871 12.415 -11.683 1.00 0.00 O ATOM 208 CB ALA A 15 -14.253 11.933 -14.546 1.00 0.00 C ATOM 0 H ALA A 15 -15.239 11.796 -11.844 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.738 10.049 -13.675 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.372 11.972 -15.186 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.089 11.513 -15.105 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.507 12.940 -14.216 1.00 0.00 H new ATOM 214 N CYS A 16 -11.570 11.098 -12.961 1.00 0.00 N ATOM 215 CA CYS A 16 -10.331 11.517 -12.323 1.00 0.00 C ATOM 216 C CYS A 16 -9.723 12.714 -13.050 1.00 0.00 C ATOM 217 O CYS A 16 -9.044 12.559 -14.064 1.00 0.00 O ATOM 218 CB CYS A 16 -9.332 10.358 -12.294 1.00 0.00 C ATOM 219 SG CYS A 16 -7.786 10.730 -11.406 1.00 0.00 S ATOM 0 H CYS A 16 -11.450 10.412 -13.706 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.559 11.815 -11.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.807 9.495 -11.828 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.091 10.075 -13.319 1.00 0.00 H new ATOM 224 N VAL A 17 -9.973 13.907 -12.521 1.00 0.00 N ATOM 225 CA VAL A 17 -9.450 15.131 -13.115 1.00 0.00 C ATOM 226 C VAL A 17 -8.235 15.631 -12.345 1.00 0.00 C ATOM 227 O VAL A 17 -8.295 15.827 -11.131 1.00 0.00 O ATOM 228 CB VAL A 17 -10.516 16.243 -13.145 1.00 0.00 C ATOM 229 CG1 VAL A 17 -9.978 17.480 -13.848 1.00 0.00 C ATOM 230 CG2 VAL A 17 -11.786 15.750 -13.818 1.00 0.00 C ATOM 0 H VAL A 17 -10.535 14.052 -11.682 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.161 14.890 -14.138 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.759 16.513 -12.117 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.745 18.254 -13.859 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.100 17.847 -13.317 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.703 17.226 -14.872 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.526 16.550 -13.829 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -11.562 15.449 -14.841 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.182 14.897 -13.267 1.00 0.00 H new ATOM 240 N ASN A 18 -7.128 15.832 -13.054 1.00 0.00 N ATOM 241 CA ASN A 18 -5.899 16.305 -12.429 1.00 0.00 C ATOM 242 C ASN A 18 -5.552 15.450 -11.214 1.00 0.00 C ATOM 243 O ASN A 18 -5.277 15.968 -10.132 1.00 0.00 O ATOM 244 CB ASN A 18 -6.043 17.771 -12.016 1.00 0.00 C ATOM 245 CG ASN A 18 -4.888 18.623 -12.504 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.045 19.443 -13.409 1.00 0.00 O ATOM 247 ND2 ASN A 18 -3.718 18.431 -11.908 1.00 0.00 N ATOM 0 H ASN A 18 -7.058 15.675 -14.059 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.090 16.221 -13.155 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.977 18.168 -12.413 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.105 17.836 -10.930 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.904 18.974 -12.196 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.633 17.741 -11.162 1.00 0.00 H new ATOM 254 N GLN A 19 -5.563 14.135 -11.406 1.00 0.00 N ATOM 255 CA GLN A 19 -5.250 13.200 -10.337 1.00 0.00 C ATOM 256 C GLN A 19 -6.193 13.381 -9.152 1.00 0.00 C ATOM 257 O GLN A 19 -5.784 13.273 -7.995 1.00 0.00 O ATOM 258 CB GLN A 19 -3.800 13.386 -9.898 1.00 0.00 C ATOM 259 CG GLN A 19 -2.812 12.577 -10.723 1.00 0.00 C ATOM 260 CD GLN A 19 -1.398 13.118 -10.641 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.159 14.180 -10.065 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.451 12.389 -11.220 1.00 0.00 N ATOM 0 H GLN A 19 -5.787 13.693 -12.298 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.384 12.186 -10.715 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.540 14.442 -9.966 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.706 13.102 -8.850 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.821 11.542 -10.380 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.134 12.571 -11.764 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.694 11.515 -11.686 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.519 12.703 -11.198 1.00 0.00 H new ATOM 271 N LYS A 20 -7.461 13.654 -9.449 1.00 0.00 N ATOM 272 CA LYS A 20 -8.470 13.846 -8.412 1.00 0.00 C ATOM 273 C LYS A 20 -9.853 13.456 -8.925 1.00 0.00 C ATOM 274 O LYS A 20 -10.294 13.933 -9.971 1.00 0.00 O ATOM 275 CB LYS A 20 -8.477 15.301 -7.938 1.00 0.00 C ATOM 276 CG LYS A 20 -8.782 15.457 -6.457 1.00 0.00 C ATOM 277 CD LYS A 20 -9.133 16.894 -6.108 1.00 0.00 C ATOM 278 CE LYS A 20 -8.464 17.333 -4.816 1.00 0.00 C ATOM 279 NZ LYS A 20 -8.802 18.740 -4.467 1.00 0.00 N ATOM 0 H LYS A 20 -7.814 13.747 -10.401 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.219 13.202 -7.569 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.506 15.748 -8.149 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.216 15.858 -8.513 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.610 14.803 -6.184 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.919 15.140 -5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.825 17.552 -6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.214 16.992 -6.011 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.773 16.673 -4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.383 17.233 -4.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.326 19.001 -3.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.485 19.373 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.831 18.830 -4.348 1.00 0.00 H new ATOM 293 N CYS A 21 -10.531 12.581 -8.188 1.00 0.00 N ATOM 294 CA CYS A 21 -11.861 12.124 -8.575 1.00 0.00 C ATOM 295 C CYS A 21 -12.911 13.197 -8.316 1.00 0.00 C ATOM 296 O CYS A 21 -13.042 13.698 -7.199 1.00 0.00 O ATOM 297 CB CYS A 21 -12.227 10.848 -7.813 1.00 0.00 C ATOM 298 SG CYS A 21 -13.568 9.882 -8.581 1.00 0.00 S ATOM 0 H CYS A 21 -10.181 12.175 -7.320 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.842 11.913 -9.644 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.341 10.219 -7.732 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.521 11.115 -6.798 1.00 0.00 H new ATOM 303 N ARG A 22 -13.659 13.545 -9.357 1.00 0.00 N ATOM 304 CA ARG A 22 -14.705 14.555 -9.248 1.00 0.00 C ATOM 305 C ARG A 22 -16.026 14.022 -9.793 1.00 0.00 C ATOM 306 O ARG A 22 -16.112 12.870 -10.216 1.00 0.00 O ATOM 307 CB ARG A 22 -14.303 15.822 -10.007 1.00 0.00 C ATOM 308 CG ARG A 22 -13.565 16.839 -9.150 1.00 0.00 C ATOM 309 CD ARG A 22 -14.387 17.254 -7.939 1.00 0.00 C ATOM 310 NE ARG A 22 -14.324 18.693 -7.703 1.00 0.00 N ATOM 311 CZ ARG A 22 -14.587 19.260 -6.530 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.929 18.513 -5.489 1.00 0.00 N ATOM 313 NH2 ARG A 22 -14.509 20.577 -6.396 1.00 0.00 N ATOM 0 H ARG A 22 -13.560 13.141 -10.288 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.834 14.799 -8.193 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.671 15.545 -10.851 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.198 16.288 -10.419 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.616 16.416 -8.819 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.330 17.718 -9.750 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.425 16.956 -8.086 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.025 16.726 -7.057 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.063 19.298 -8.482 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.991 17.500 -5.587 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.130 18.952 -4.590 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.247 21.156 -7.194 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.711 21.011 -5.495 1.00 0.00 H new ATOM 327 N ASP A 23 -17.054 14.863 -9.781 1.00 0.00 N ATOM 328 CA ASP A 23 -18.367 14.467 -10.276 1.00 0.00 C ATOM 329 C ASP A 23 -18.802 15.349 -11.444 1.00 0.00 C ATOM 330 O ASP A 23 -19.812 16.047 -11.361 1.00 0.00 O ATOM 331 CB ASP A 23 -19.403 14.542 -9.154 1.00 0.00 C ATOM 332 CG ASP A 23 -20.366 13.372 -9.177 1.00 0.00 C ATOM 333 OD1 ASP A 23 -20.757 12.946 -10.285 1.00 0.00 O ATOM 334 OD2 ASP A 23 -20.729 12.880 -8.088 1.00 0.00 O ATOM 0 H ASP A 23 -17.004 15.821 -9.435 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.296 13.438 -10.629 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -18.891 14.569 -8.192 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.964 15.472 -9.243 1.00 0.00 H new ATOM 339 N PRO A 24 -18.044 15.325 -12.553 1.00 0.00 N ATOM 340 CA PRO A 24 -18.361 16.124 -13.741 1.00 0.00 C ATOM 341 C PRO A 24 -19.697 15.730 -14.360 1.00 0.00 C ATOM 342 O PRO A 24 -20.541 15.165 -13.633 1.00 0.00 O ATOM 343 CB PRO A 24 -17.212 15.813 -14.707 1.00 0.00 C ATOM 344 CG PRO A 24 -16.640 14.523 -14.227 1.00 0.00 C ATOM 345 CD PRO A 24 -16.827 14.519 -12.737 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.890 15.988 -15.567 1.00 0.00 O ATOM 0 HA PRO A 24 -18.455 17.184 -13.503 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.571 15.728 -15.733 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.463 16.605 -14.697 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.148 13.675 -14.687 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -15.585 14.442 -14.488 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -16.950 13.508 -12.349 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -15.972 14.956 -12.222 1.00 0.00 H new