USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -5! C(o=-5!,f=-7.2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.133 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.15) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 18 ASN : amide:sc= -0.0983 X(o=-0.098,f=-0.012) USER MOD Single : A 19 GLN : amide:sc= -2.05! C(o=-2!,f=-2.3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.518 12.760 -4.026 1.00 0.00 N ATOM 2 CA ARG A 1 0.573 11.622 -3.885 1.00 0.00 C ATOM 3 C ARG A 1 -0.820 11.992 -4.389 1.00 0.00 C ATOM 4 O ARG A 1 -1.588 12.651 -3.686 1.00 0.00 O ATOM 5 CB ARG A 1 0.508 11.223 -2.410 1.00 0.00 C ATOM 6 CG ARG A 1 0.159 9.761 -2.191 1.00 0.00 C ATOM 7 CD ARG A 1 1.383 8.871 -2.340 1.00 0.00 C ATOM 8 NE ARG A 1 1.885 8.411 -1.049 1.00 0.00 N ATOM 9 CZ ARG A 1 3.013 7.723 -0.901 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.750 7.419 -1.961 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.404 7.340 0.306 1.00 0.00 N ATOM 0 H1 ARG A 1 2.456 12.478 -3.675 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.590 13.030 -5.028 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.171 13.570 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 1 0.929 10.787 -4.488 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.470 11.432 -1.943 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.233 11.844 -1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.268 9.632 -1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.604 9.456 -2.907 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.132 8.010 -2.959 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.169 9.419 -2.860 1.00 0.00 H new ATOM 0 HE ARG A 1 1.341 8.629 -0.215 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.452 7.713 -2.891 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.615 6.891 -1.846 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.839 7.573 1.123 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.270 6.812 0.418 1.00 0.00 H new ATOM 27 N PRO A 2 -1.170 11.573 -5.617 1.00 0.00 N ATOM 28 CA PRO A 2 -2.477 11.865 -6.207 1.00 0.00 C ATOM 29 C PRO A 2 -3.584 11.001 -5.615 1.00 0.00 C ATOM 30 O PRO A 2 -3.332 9.897 -5.133 1.00 0.00 O ATOM 31 CB PRO A 2 -2.275 11.533 -7.685 1.00 0.00 C ATOM 32 CG PRO A 2 -1.223 10.478 -7.690 1.00 0.00 C ATOM 33 CD PRO A 2 -0.317 10.782 -6.527 1.00 0.00 C ATOM 0 HA PRO A 2 -2.789 12.893 -6.024 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.198 11.175 -8.141 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.960 12.411 -8.249 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.665 9.487 -7.590 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.668 10.486 -8.628 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.041 9.870 -6.049 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.563 11.344 -6.841 1.00 0.00 H new ATOM 41 N GLU A 3 -4.813 11.509 -5.657 1.00 0.00 N ATOM 42 CA GLU A 3 -5.954 10.776 -5.126 1.00 0.00 C ATOM 43 C GLU A 3 -6.351 9.645 -6.068 1.00 0.00 C ATOM 44 O GLU A 3 -6.693 8.547 -5.626 1.00 0.00 O ATOM 45 CB GLU A 3 -7.141 11.716 -4.909 1.00 0.00 C ATOM 46 CG GLU A 3 -7.741 11.623 -3.516 1.00 0.00 C ATOM 47 CD GLU A 3 -8.895 10.642 -3.442 1.00 0.00 C ATOM 48 OE1 GLU A 3 -9.209 10.017 -4.477 1.00 0.00 O ATOM 49 OE2 GLU A 3 -9.483 10.497 -2.350 1.00 0.00 O ATOM 0 H GLU A 3 -5.042 12.421 -6.052 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.665 10.347 -4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.820 12.742 -5.090 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.913 11.489 -5.644 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.967 11.321 -2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.087 12.609 -3.207 1.00 0.00 H new ATOM 56 N CYS A 4 -6.295 9.916 -7.367 1.00 0.00 N ATOM 57 CA CYS A 4 -6.644 8.915 -8.369 1.00 0.00 C ATOM 58 C CYS A 4 -5.793 9.080 -9.625 1.00 0.00 C ATOM 59 O CYS A 4 -4.843 9.863 -9.643 1.00 0.00 O ATOM 60 CB CYS A 4 -8.136 9.000 -8.717 1.00 0.00 C ATOM 61 SG CYS A 4 -8.579 10.351 -9.860 1.00 0.00 S ATOM 0 H CYS A 4 -6.012 10.818 -7.751 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.441 7.930 -7.948 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.446 8.053 -9.159 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.703 9.123 -7.794 1.00 0.00 H new ATOM 66 N VAL A 5 -6.141 8.340 -10.672 1.00 0.00 N ATOM 67 CA VAL A 5 -5.409 8.407 -11.930 1.00 0.00 C ATOM 68 C VAL A 5 -6.342 8.212 -13.123 1.00 0.00 C ATOM 69 O VAL A 5 -6.628 9.155 -13.860 1.00 0.00 O ATOM 70 CB VAL A 5 -4.285 7.355 -11.988 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.444 7.542 -13.240 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.419 7.429 -10.739 1.00 0.00 C ATOM 0 H VAL A 5 -6.925 7.687 -10.674 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.964 9.401 -11.982 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.740 6.365 -12.028 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.655 6.790 -13.264 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.075 7.434 -14.122 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.998 8.536 -13.233 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.631 6.679 -10.798 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.972 8.420 -10.665 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.034 7.241 -9.859 1.00 0.00 H new ATOM 82 N LEU A 6 -6.810 6.981 -13.313 1.00 0.00 N ATOM 83 CA LEU A 6 -7.701 6.665 -14.418 1.00 0.00 C ATOM 84 C LEU A 6 -9.152 6.963 -14.066 1.00 0.00 C ATOM 85 O LEU A 6 -9.553 6.876 -12.904 1.00 0.00 O ATOM 86 CB LEU A 6 -7.560 5.192 -14.789 1.00 0.00 C ATOM 87 CG LEU A 6 -7.842 4.850 -16.228 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.881 5.595 -17.120 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.699 3.357 -16.419 1.00 0.00 C ATOM 0 H LEU A 6 -6.585 6.187 -12.713 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.420 7.291 -15.265 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.546 4.872 -14.551 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.233 4.612 -14.158 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.858 5.144 -16.491 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.085 5.347 -18.162 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.004 6.668 -16.971 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.859 5.309 -16.873 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.902 3.102 -17.459 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.684 3.053 -16.162 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.408 2.838 -15.773 1.00 0.00 H new ATOM 101 N ASN A 7 -9.941 7.296 -15.081 1.00 0.00 N ATOM 102 CA ASN A 7 -11.355 7.588 -14.889 1.00 0.00 C ATOM 103 C ASN A 7 -12.049 6.397 -14.230 1.00 0.00 C ATOM 104 O ASN A 7 -12.694 6.534 -13.190 1.00 0.00 O ATOM 105 CB ASN A 7 -12.011 7.906 -16.239 1.00 0.00 C ATOM 106 CG ASN A 7 -13.524 7.953 -16.167 1.00 0.00 C ATOM 107 OD1 ASN A 7 -14.173 6.961 -15.833 1.00 0.00 O ATOM 108 ND2 ASN A 7 -14.098 9.109 -16.480 1.00 0.00 N ATOM 0 H ASN A 7 -9.624 7.370 -16.047 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.455 8.456 -14.237 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.640 8.865 -16.600 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.711 7.154 -16.968 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -15.114 9.199 -16.449 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.523 9.907 -16.752 1.00 0.00 H new ATOM 115 N SER A 8 -11.901 5.227 -14.844 1.00 0.00 N ATOM 116 CA SER A 8 -12.505 4.006 -14.323 1.00 0.00 C ATOM 117 C SER A 8 -11.979 3.690 -12.926 1.00 0.00 C ATOM 118 O SER A 8 -12.614 2.964 -12.163 1.00 0.00 O ATOM 119 CB SER A 8 -12.227 2.833 -15.265 1.00 0.00 C ATOM 120 OG SER A 8 -11.493 3.253 -16.402 1.00 0.00 O ATOM 0 H SER A 8 -11.367 5.099 -15.704 1.00 0.00 H new ATOM 0 HA SER A 8 -13.582 4.162 -14.257 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.670 2.061 -14.734 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.169 2.386 -15.582 1.00 0.00 H new ATOM 0 HG SER A 8 -11.327 2.484 -16.987 1.00 0.00 H new ATOM 126 N ASP A 9 -10.813 4.241 -12.598 1.00 0.00 N ATOM 127 CA ASP A 9 -10.199 4.020 -11.294 1.00 0.00 C ATOM 128 C ASP A 9 -11.213 4.194 -10.167 1.00 0.00 C ATOM 129 O ASP A 9 -11.187 3.461 -9.179 1.00 0.00 O ATOM 130 CB ASP A 9 -9.029 4.984 -11.094 1.00 0.00 C ATOM 131 CG ASP A 9 -8.020 4.469 -10.088 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.565 3.316 -10.240 1.00 0.00 O ATOM 133 OD2 ASP A 9 -7.684 5.218 -9.146 1.00 0.00 O ATOM 0 H ASP A 9 -10.275 4.845 -13.219 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.832 2.994 -11.265 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.532 5.151 -12.050 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.410 5.949 -10.760 1.00 0.00 H new ATOM 138 N CYS A 10 -12.103 5.172 -10.315 1.00 0.00 N ATOM 139 CA CYS A 10 -13.115 5.438 -9.306 1.00 0.00 C ATOM 140 C CYS A 10 -14.450 4.808 -9.702 1.00 0.00 C ATOM 141 O CYS A 10 -14.553 4.152 -10.739 1.00 0.00 O ATOM 142 CB CYS A 10 -13.285 6.948 -9.119 1.00 0.00 C ATOM 143 SG CYS A 10 -11.797 7.942 -9.474 1.00 0.00 S ATOM 0 H CYS A 10 -12.141 5.791 -11.125 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.789 4.995 -8.365 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.094 7.290 -9.764 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -13.594 7.139 -8.091 1.00 0.00 H new ATOM 148 N PRO A 11 -15.494 4.994 -8.875 1.00 0.00 N ATOM 149 CA PRO A 11 -16.819 4.446 -9.127 1.00 0.00 C ATOM 150 C PRO A 11 -17.718 5.419 -9.888 1.00 0.00 C ATOM 151 O PRO A 11 -17.271 6.477 -10.330 1.00 0.00 O ATOM 152 CB PRO A 11 -17.343 4.234 -7.712 1.00 0.00 C ATOM 153 CG PRO A 11 -16.745 5.354 -6.921 1.00 0.00 C ATOM 154 CD PRO A 11 -15.465 5.752 -7.614 1.00 0.00 C ATOM 0 HA PRO A 11 -16.796 3.549 -9.746 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.432 4.265 -7.683 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.041 3.264 -7.318 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.433 6.198 -6.868 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -16.547 5.039 -5.897 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -15.426 6.826 -7.795 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.591 5.497 -7.015 1.00 0.00 H new ATOM 162 N SER A 12 -18.990 5.052 -10.028 1.00 0.00 N ATOM 163 CA SER A 12 -19.964 5.887 -10.726 1.00 0.00 C ATOM 164 C SER A 12 -19.397 6.441 -12.031 1.00 0.00 C ATOM 165 O SER A 12 -19.763 7.535 -12.462 1.00 0.00 O ATOM 166 CB SER A 12 -20.413 7.038 -9.826 1.00 0.00 C ATOM 167 OG SER A 12 -21.743 6.846 -9.376 1.00 0.00 O ATOM 0 H SER A 12 -19.371 4.178 -9.665 1.00 0.00 H new ATOM 0 HA SER A 12 -20.822 5.260 -10.970 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.744 7.116 -8.969 1.00 0.00 H new ATOM 0 HB3 SER A 12 -20.343 7.979 -10.372 1.00 0.00 H new ATOM 0 HG SER A 12 -22.005 7.595 -8.801 1.00 0.00 H new ATOM 173 N ASN A 13 -18.507 5.678 -12.657 1.00 0.00 N ATOM 174 CA ASN A 13 -17.891 6.089 -13.918 1.00 0.00 C ATOM 175 C ASN A 13 -17.386 7.527 -13.841 1.00 0.00 C ATOM 176 O ASN A 13 -17.299 8.218 -14.856 1.00 0.00 O ATOM 177 CB ASN A 13 -18.881 5.955 -15.088 1.00 0.00 C ATOM 178 CG ASN A 13 -20.046 5.025 -14.791 1.00 0.00 C ATOM 179 OD1 ASN A 13 -19.893 3.804 -14.771 1.00 0.00 O ATOM 180 ND2 ASN A 13 -21.218 5.604 -14.558 1.00 0.00 N ATOM 0 H ASN A 13 -18.194 4.770 -12.313 1.00 0.00 H new ATOM 0 HA ASN A 13 -17.044 5.426 -14.094 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -19.269 6.942 -15.340 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -18.348 5.588 -15.965 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -22.037 5.032 -14.352 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -21.299 6.620 -14.585 1.00 0.00 H new ATOM 187 N GLN A 14 -17.054 7.975 -12.634 1.00 0.00 N ATOM 188 CA GLN A 14 -16.558 9.333 -12.437 1.00 0.00 C ATOM 189 C GLN A 14 -15.330 9.590 -13.305 1.00 0.00 C ATOM 190 O GLN A 14 -14.818 8.679 -13.954 1.00 0.00 O ATOM 191 CB GLN A 14 -16.220 9.566 -10.965 1.00 0.00 C ATOM 192 CG GLN A 14 -17.442 9.601 -10.061 1.00 0.00 C ATOM 193 CD GLN A 14 -17.180 10.315 -8.750 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.733 11.462 -8.734 1.00 0.00 O ATOM 195 NE2 GLN A 14 -17.459 9.639 -7.642 1.00 0.00 N ATOM 0 H GLN A 14 -17.119 7.420 -11.781 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.342 10.030 -12.733 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -15.549 8.777 -10.625 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.680 10.508 -10.869 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.261 10.097 -10.583 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.766 8.581 -9.856 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -17.828 8.690 -7.703 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -17.304 10.069 -6.730 1.00 0.00 H new ATOM 204 N ALA A 15 -14.862 10.834 -13.315 1.00 0.00 N ATOM 205 CA ALA A 15 -13.694 11.203 -14.107 1.00 0.00 C ATOM 206 C ALA A 15 -12.544 11.662 -13.219 1.00 0.00 C ATOM 207 O ALA A 15 -12.758 12.310 -12.195 1.00 0.00 O ATOM 208 CB ALA A 15 -14.053 12.295 -15.102 1.00 0.00 C ATOM 0 H ALA A 15 -15.273 11.602 -12.785 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.368 10.317 -14.652 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.171 12.560 -15.686 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.836 11.936 -15.770 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.410 13.174 -14.565 1.00 0.00 H new ATOM 214 N CYS A 16 -11.323 11.320 -13.621 1.00 0.00 N ATOM 215 CA CYS A 16 -10.135 11.697 -12.864 1.00 0.00 C ATOM 216 C CYS A 16 -9.485 12.946 -13.453 1.00 0.00 C ATOM 217 O CYS A 16 -8.906 12.908 -14.538 1.00 0.00 O ATOM 218 CB CYS A 16 -9.130 10.544 -12.843 1.00 0.00 C ATOM 219 SG CYS A 16 -9.366 9.380 -11.461 1.00 0.00 S ATOM 0 H CYS A 16 -11.131 10.783 -14.467 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.442 11.919 -11.842 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.202 9.996 -13.782 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.122 10.955 -12.790 1.00 0.00 H new ATOM 224 N VAL A 17 -9.588 14.050 -12.722 1.00 0.00 N ATOM 225 CA VAL A 17 -9.014 15.319 -13.154 1.00 0.00 C ATOM 226 C VAL A 17 -8.318 16.016 -11.984 1.00 0.00 C ATOM 227 O VAL A 17 -8.841 16.049 -10.870 1.00 0.00 O ATOM 228 CB VAL A 17 -10.094 16.240 -13.769 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.373 16.142 -12.966 1.00 0.00 C ATOM 230 CG2 VAL A 17 -9.621 17.687 -13.871 1.00 0.00 C ATOM 0 H VAL A 17 -10.067 14.092 -11.822 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.274 15.109 -13.926 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.287 15.900 -14.786 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.129 16.793 -13.405 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -11.731 15.112 -12.976 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.182 16.450 -11.938 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.411 18.298 -14.308 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.381 18.062 -12.876 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.733 17.736 -14.502 1.00 0.00 H new ATOM 240 N ASN A 18 -7.133 16.562 -12.242 1.00 0.00 N ATOM 241 CA ASN A 18 -6.368 17.246 -11.206 1.00 0.00 C ATOM 242 C ASN A 18 -5.964 16.262 -10.111 1.00 0.00 C ATOM 243 O ASN A 18 -6.111 16.541 -8.920 1.00 0.00 O ATOM 244 CB ASN A 18 -7.187 18.396 -10.612 1.00 0.00 C ATOM 245 CG ASN A 18 -6.704 19.754 -11.084 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.464 20.528 -11.664 1.00 0.00 O ATOM 247 ND2 ASN A 18 -5.433 20.049 -10.837 1.00 0.00 N ATOM 0 H ASN A 18 -6.683 16.544 -13.157 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.464 17.659 -11.655 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.235 18.271 -10.885 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.134 18.352 -9.524 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.052 20.948 -11.132 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.838 19.377 -10.353 1.00 0.00 H new ATOM 254 N GLN A 19 -5.454 15.107 -10.529 1.00 0.00 N ATOM 255 CA GLN A 19 -5.026 14.070 -9.603 1.00 0.00 C ATOM 256 C GLN A 19 -6.150 13.689 -8.638 1.00 0.00 C ATOM 257 O GLN A 19 -5.901 13.122 -7.572 1.00 0.00 O ATOM 258 CB GLN A 19 -3.799 14.543 -8.832 1.00 0.00 C ATOM 259 CG GLN A 19 -2.696 15.094 -9.724 1.00 0.00 C ATOM 260 CD GLN A 19 -1.390 14.339 -9.573 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.146 13.352 -10.267 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.540 14.800 -8.663 1.00 0.00 N ATOM 0 H GLN A 19 -5.327 14.867 -11.512 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.768 13.180 -10.178 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.100 15.314 -8.123 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.403 13.711 -8.250 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.019 15.049 -10.764 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.533 16.145 -9.486 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.782 15.622 -8.109 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.355 14.333 -8.518 1.00 0.00 H new ATOM 271 N LYS A 20 -7.387 13.996 -9.022 1.00 0.00 N ATOM 272 CA LYS A 20 -8.549 13.685 -8.200 1.00 0.00 C ATOM 273 C LYS A 20 -9.755 13.372 -9.078 1.00 0.00 C ATOM 274 O LYS A 20 -9.828 13.816 -10.224 1.00 0.00 O ATOM 275 CB LYS A 20 -8.870 14.856 -7.269 1.00 0.00 C ATOM 276 CG LYS A 20 -8.686 14.536 -5.795 1.00 0.00 C ATOM 277 CD LYS A 20 -9.456 15.505 -4.912 1.00 0.00 C ATOM 278 CE LYS A 20 -10.941 15.499 -5.241 1.00 0.00 C ATOM 279 NZ LYS A 20 -11.778 15.229 -4.038 1.00 0.00 N ATOM 0 H LYS A 20 -7.609 14.462 -9.902 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.318 12.807 -7.596 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.233 15.701 -7.530 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.900 15.170 -7.437 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.022 13.518 -5.598 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.626 14.576 -5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.313 15.237 -3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.058 16.511 -5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.221 16.461 -5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.141 14.742 -5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.783 15.234 -4.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.529 14.299 -3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.607 15.965 -3.324 1.00 0.00 H new ATOM 293 N CYS A 21 -10.698 12.606 -8.542 1.00 0.00 N ATOM 294 CA CYS A 21 -11.894 12.239 -9.290 1.00 0.00 C ATOM 295 C CYS A 21 -13.000 13.271 -9.100 1.00 0.00 C ATOM 296 O CYS A 21 -13.009 14.014 -8.120 1.00 0.00 O ATOM 297 CB CYS A 21 -12.387 10.856 -8.862 1.00 0.00 C ATOM 298 SG CYS A 21 -12.544 9.668 -10.235 1.00 0.00 S ATOM 0 H CYS A 21 -10.658 12.228 -7.595 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.632 12.211 -10.348 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.699 10.450 -8.120 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.356 10.962 -8.374 1.00 0.00 H new ATOM 303 N ARG A 22 -13.933 13.312 -10.050 1.00 0.00 N ATOM 304 CA ARG A 22 -15.046 14.253 -9.993 1.00 0.00 C ATOM 305 C ARG A 22 -16.112 13.892 -11.024 1.00 0.00 C ATOM 306 O ARG A 22 -15.876 13.073 -11.913 1.00 0.00 O ATOM 307 CB ARG A 22 -14.547 15.679 -10.233 1.00 0.00 C ATOM 308 CG ARG A 22 -15.583 16.749 -9.925 1.00 0.00 C ATOM 309 CD ARG A 22 -14.933 18.025 -9.414 1.00 0.00 C ATOM 310 NE ARG A 22 -15.279 19.183 -10.234 1.00 0.00 N ATOM 311 CZ ARG A 22 -16.513 19.666 -10.341 1.00 0.00 C ATOM 312 NH1 ARG A 22 -17.513 19.086 -9.692 1.00 0.00 N ATOM 313 NH2 ARG A 22 -16.748 20.729 -11.099 1.00 0.00 N ATOM 0 H ARG A 22 -13.939 12.703 -10.868 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.491 14.195 -9.000 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.664 15.854 -9.619 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.236 15.775 -11.273 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.159 16.968 -10.824 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.285 16.374 -9.180 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.245 18.204 -8.385 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.850 17.900 -9.402 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.533 19.646 -10.753 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.336 18.268 -9.109 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.459 19.458 -9.775 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.981 21.177 -11.601 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.695 21.098 -11.180 1.00 0.00 H new ATOM 327 N ASP A 23 -17.285 14.504 -10.899 1.00 0.00 N ATOM 328 CA ASP A 23 -18.384 14.242 -11.823 1.00 0.00 C ATOM 329 C ASP A 23 -18.074 14.803 -13.210 1.00 0.00 C ATOM 330 O ASP A 23 -17.684 15.963 -13.343 1.00 0.00 O ATOM 331 CB ASP A 23 -19.681 14.855 -11.292 1.00 0.00 C ATOM 332 CG ASP A 23 -20.915 14.179 -11.858 1.00 0.00 C ATOM 333 OD1 ASP A 23 -21.200 13.031 -11.457 1.00 0.00 O ATOM 334 OD2 ASP A 23 -21.598 14.799 -12.701 1.00 0.00 O ATOM 0 H ASP A 23 -17.499 15.183 -10.169 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.507 13.162 -11.906 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.696 14.781 -10.205 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.706 15.916 -11.539 1.00 0.00 H new ATOM 339 N PRO A 24 -18.240 13.987 -14.266 1.00 0.00 N ATOM 340 CA PRO A 24 -17.972 14.417 -15.640 1.00 0.00 C ATOM 341 C PRO A 24 -19.071 15.320 -16.192 1.00 0.00 C ATOM 342 O PRO A 24 -20.247 14.902 -16.165 1.00 0.00 O ATOM 343 CB PRO A 24 -17.923 13.101 -16.414 1.00 0.00 C ATOM 344 CG PRO A 24 -18.823 12.189 -15.655 1.00 0.00 C ATOM 345 CD PRO A 24 -18.702 12.585 -14.207 1.00 0.00 C ATOM 346 OXT PRO A 24 -18.744 16.436 -16.647 1.00 0.00 O ATOM 0 HA PRO A 24 -17.059 15.007 -15.713 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.264 13.231 -17.441 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.908 12.707 -16.463 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.853 12.284 -15.999 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.533 11.148 -15.799 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.656 12.499 -13.687 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.992 11.951 -13.676 1.00 0.00 H new TER 354 PRO A 24