USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 hydrogens (2 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 ASP N :NH3+ -157:sc= 1.2 (180deg=0.216) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.759 K(o=-0.76,f=-1.5!) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.0113 (180deg=-0.143) USER MOD Single : A 27 ASN : amide:sc= -0.606 X(o=-0.61,f=-0.86) USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0877) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.809 24.139 2.639 1.00 0.00 N ATOM 2 CA ASP A 1 -5.380 24.693 1.401 1.00 0.00 C ATOM 3 C ASP A 1 -4.957 23.894 0.203 1.00 0.00 C ATOM 4 O ASP A 1 -4.098 23.064 0.381 1.00 0.00 O ATOM 5 CB ASP A 1 -4.934 26.133 1.176 1.00 0.00 C ATOM 6 CG ASP A 1 -3.496 26.099 0.659 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.627 25.511 1.345 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.271 26.535 -0.491 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.391 24.431 3.450 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.793 23.101 2.580 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.839 24.493 2.763 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.463 24.653 1.519 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.587 26.628 0.457 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.993 26.701 2.104 1.00 0.00 H new ATOM 15 N VAL A 2 -5.449 24.138 -1.010 1.00 0.00 N ATOM 16 CA VAL A 2 -5.111 23.289 -2.160 1.00 0.00 C ATOM 17 C VAL A 2 -3.593 23.101 -2.353 1.00 0.00 C ATOM 18 O VAL A 2 -3.179 22.068 -2.872 1.00 0.00 O ATOM 19 CB VAL A 2 -5.861 23.761 -3.421 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.605 22.854 -4.633 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.378 23.743 -3.174 1.00 0.00 C ATOM 0 H VAL A 2 -6.079 24.910 -1.226 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.465 22.280 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.492 24.765 -3.630 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.157 23.232 -5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.539 22.844 -4.861 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.937 21.841 -4.406 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.897 24.078 -4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.695 22.729 -2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.620 24.409 -2.345 1.00 0.00 H new ATOM 31 N ALA A 3 -2.746 24.035 -1.912 1.00 0.00 N ATOM 32 CA ALA A 3 -1.300 23.872 -1.927 1.00 0.00 C ATOM 33 C ALA A 3 -0.887 22.784 -0.931 1.00 0.00 C ATOM 34 O ALA A 3 -0.254 21.792 -1.299 1.00 0.00 O ATOM 35 CB ALA A 3 -0.587 25.194 -1.627 1.00 0.00 C ATOM 0 H ALA A 3 -3.053 24.931 -1.533 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.998 23.563 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.492 25.038 -1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.860 25.934 -2.380 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.885 25.553 -0.642 1.00 0.00 H new ATOM 41 N SER A 4 -1.223 22.988 0.340 1.00 0.00 N ATOM 42 CA SER A 4 -0.953 22.054 1.421 1.00 0.00 C ATOM 43 C SER A 4 -1.721 20.742 1.218 1.00 0.00 C ATOM 44 O SER A 4 -1.117 19.679 1.206 1.00 0.00 O ATOM 45 CB SER A 4 -1.300 22.755 2.730 1.00 0.00 C ATOM 46 OG SER A 4 -1.114 21.920 3.848 1.00 0.00 O ATOM 0 H SER A 4 -1.704 23.832 0.651 1.00 0.00 H new ATOM 0 HA SER A 4 0.099 21.770 1.441 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.681 23.646 2.838 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.337 23.089 2.697 1.00 0.00 H new ATOM 0 HG SER A 4 -1.346 22.410 4.664 1.00 0.00 H new ATOM 52 N ASP A 5 -3.038 20.787 1.029 1.00 0.00 N ATOM 53 CA ASP A 5 -3.929 19.660 0.795 1.00 0.00 C ATOM 54 C ASP A 5 -3.451 18.788 -0.366 1.00 0.00 C ATOM 55 O ASP A 5 -3.634 17.569 -0.305 1.00 0.00 O ATOM 56 CB ASP A 5 -5.353 20.172 0.511 1.00 0.00 C ATOM 57 CG ASP A 5 -6.046 20.803 1.722 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.363 21.359 2.615 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.297 20.815 1.763 1.00 0.00 O ATOM 0 H ASP A 5 -3.542 21.674 1.036 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.929 19.044 1.694 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.309 20.907 -0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.960 19.342 0.151 1.00 0.00 H new ATOM 64 N ALA A 6 -2.846 19.366 -1.414 1.00 0.00 N ATOM 65 CA ALA A 6 -2.247 18.605 -2.509 1.00 0.00 C ATOM 66 C ALA A 6 -1.011 17.839 -2.034 1.00 0.00 C ATOM 67 O ALA A 6 -0.823 16.681 -2.414 1.00 0.00 O ATOM 68 CB ALA A 6 -1.848 19.526 -3.667 1.00 0.00 C ATOM 0 H ALA A 6 -2.761 20.377 -1.522 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.999 17.896 -2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.405 18.933 -4.467 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.732 20.041 -4.043 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.123 20.260 -3.315 1.00 0.00 H new ATOM 74 N LYS A 7 -0.154 18.472 -1.227 1.00 0.00 N ATOM 75 CA LYS A 7 1.017 17.825 -0.641 1.00 0.00 C ATOM 76 C LYS A 7 0.572 16.692 0.264 1.00 0.00 C ATOM 77 O LYS A 7 1.033 15.569 0.114 1.00 0.00 O ATOM 78 CB LYS A 7 1.835 18.836 0.159 1.00 0.00 C ATOM 79 CG LYS A 7 3.231 18.303 0.514 1.00 0.00 C ATOM 80 CD LYS A 7 4.255 18.401 -0.624 1.00 0.00 C ATOM 81 CE LYS A 7 5.576 17.805 -0.125 1.00 0.00 C ATOM 82 NZ LYS A 7 6.705 18.097 -1.027 1.00 0.00 N ATOM 0 H LYS A 7 -0.256 19.452 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 7 1.640 17.426 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.935 19.756 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.301 19.089 1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.609 18.854 1.375 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.142 17.260 0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.901 17.861 -1.502 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.394 19.440 -0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.797 18.199 0.867 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.468 16.725 -0.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.574 17.672 -0.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.510 17.699 -1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.829 19.127 -1.106 1.00 0.00 H new ATOM 96 N ALA A 8 -0.360 16.981 1.164 1.00 0.00 N ATOM 97 CA ALA A 8 -0.957 16.024 2.077 1.00 0.00 C ATOM 98 C ALA A 8 -1.540 14.837 1.305 1.00 0.00 C ATOM 99 O ALA A 8 -1.417 13.695 1.745 1.00 0.00 O ATOM 100 CB ALA A 8 -2.029 16.735 2.903 1.00 0.00 C ATOM 0 H ALA A 8 -0.732 17.924 1.279 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.196 15.628 2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.486 16.026 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.573 17.549 3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.793 17.138 2.238 1.00 0.00 H new ATOM 106 N ALA A 9 -2.168 15.071 0.150 1.00 0.00 N ATOM 107 CA ALA A 9 -2.655 14.025 -0.714 1.00 0.00 C ATOM 108 C ALA A 9 -1.519 13.189 -1.310 1.00 0.00 C ATOM 109 O ALA A 9 -1.677 11.983 -1.485 1.00 0.00 O ATOM 110 CB ALA A 9 -3.536 14.605 -1.818 1.00 0.00 C ATOM 0 H ALA A 9 -2.349 16.010 -0.205 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.257 13.355 -0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.893 13.799 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.388 15.119 -1.372 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.957 15.312 -2.412 1.00 0.00 H new ATOM 116 N ALA A 10 -0.385 13.801 -1.659 1.00 0.00 N ATOM 117 CA ALA A 10 0.793 13.080 -2.129 1.00 0.00 C ATOM 118 C ALA A 10 1.401 12.255 -0.991 1.00 0.00 C ATOM 119 O ALA A 10 1.814 11.120 -1.216 1.00 0.00 O ATOM 120 CB ALA A 10 1.821 14.053 -2.709 1.00 0.00 C ATOM 0 H ALA A 10 -0.261 14.813 -1.622 1.00 0.00 H new ATOM 0 HA ALA A 10 0.491 12.396 -2.922 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.693 13.498 -3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.379 14.593 -3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.125 14.763 -1.940 1.00 0.00 H new ATOM 126 N GLU A 11 1.440 12.800 0.223 1.00 0.00 N ATOM 127 CA GLU A 11 1.880 12.147 1.442 1.00 0.00 C ATOM 128 C GLU A 11 1.002 10.920 1.727 1.00 0.00 C ATOM 129 O GLU A 11 1.533 9.844 2.015 1.00 0.00 O ATOM 130 CB GLU A 11 1.877 13.180 2.584 1.00 0.00 C ATOM 131 CG GLU A 11 3.099 14.107 2.504 1.00 0.00 C ATOM 132 CD GLU A 11 3.079 15.205 3.571 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.300 14.907 4.768 1.00 0.00 O ATOM 134 OE2 GLU A 11 2.937 16.397 3.225 1.00 0.00 O ATOM 0 H GLU A 11 1.148 13.764 0.385 1.00 0.00 H new ATOM 0 HA GLU A 11 2.899 11.773 1.341 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.964 13.774 2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.872 12.664 3.544 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.007 13.515 2.615 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.137 14.567 1.516 1.00 0.00 H new ATOM 141 N LEU A 12 -0.323 11.041 1.564 1.00 0.00 N ATOM 142 CA LEU A 12 -1.265 9.935 1.675 1.00 0.00 C ATOM 143 C LEU A 12 -0.943 8.894 0.606 1.00 0.00 C ATOM 144 O LEU A 12 -0.790 7.720 0.910 1.00 0.00 O ATOM 145 CB LEU A 12 -2.720 10.435 1.560 1.00 0.00 C ATOM 146 CG LEU A 12 -3.827 9.464 2.035 1.00 0.00 C ATOM 147 CD1 LEU A 12 -3.892 8.140 1.293 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.746 9.189 3.542 1.00 0.00 C ATOM 0 H LEU A 12 -0.772 11.931 1.347 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.166 9.472 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.809 11.359 2.132 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.912 10.686 0.517 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.746 10.000 1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.700 7.533 1.702 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.076 8.325 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.946 7.611 1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.542 8.503 3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.780 8.744 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.858 10.125 4.089 1.00 0.00 H new ATOM 160 N VAL A 13 -0.803 9.300 -0.653 1.00 0.00 N ATOM 161 CA VAL A 13 -0.442 8.427 -1.761 1.00 0.00 C ATOM 162 C VAL A 13 0.900 7.718 -1.513 1.00 0.00 C ATOM 163 O VAL A 13 1.052 6.568 -1.927 1.00 0.00 O ATOM 164 CB VAL A 13 -0.511 9.251 -3.046 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.217 8.662 -4.252 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.981 9.463 -3.440 1.00 0.00 C ATOM 0 H VAL A 13 -0.941 10.270 -0.936 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.147 7.602 -1.860 1.00 0.00 H new ATOM 0 HB VAL A 13 0.003 10.181 -2.803 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.102 9.328 -5.107 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.276 8.550 -4.019 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.207 7.687 -4.492 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.031 10.051 -4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.457 8.496 -3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.499 9.993 -2.641 1.00 0.00 H new ATOM 176 N ALA A 14 1.858 8.349 -0.832 1.00 0.00 N ATOM 177 CA ALA A 14 3.112 7.728 -0.428 1.00 0.00 C ATOM 178 C ALA A 14 2.874 6.696 0.686 1.00 0.00 C ATOM 179 O ALA A 14 3.497 5.630 0.686 1.00 0.00 O ATOM 180 CB ALA A 14 4.131 8.784 0.012 1.00 0.00 C ATOM 0 H ALA A 14 1.779 9.324 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 14 3.524 7.206 -1.291 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.058 8.294 0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.329 9.465 -0.815 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.731 9.346 0.856 1.00 0.00 H new ATOM 186 N ALA A 15 1.959 6.970 1.620 1.00 0.00 N ATOM 187 CA ALA A 15 1.560 6.021 2.646 1.00 0.00 C ATOM 188 C ALA A 15 0.884 4.821 1.980 1.00 0.00 C ATOM 189 O ALA A 15 1.153 3.675 2.339 1.00 0.00 O ATOM 190 CB ALA A 15 0.634 6.675 3.682 1.00 0.00 C ATOM 0 H ALA A 15 1.474 7.866 1.680 1.00 0.00 H new ATOM 0 HA ALA A 15 2.446 5.682 3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.354 5.939 4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.153 7.505 4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.263 7.046 3.186 1.00 0.00 H new ATOM 196 N ASN A 16 0.032 5.093 0.991 1.00 0.00 N ATOM 197 CA ASN A 16 -0.632 4.121 0.137 1.00 0.00 C ATOM 198 C ASN A 16 0.388 3.354 -0.690 1.00 0.00 C ATOM 199 O ASN A 16 0.152 2.185 -0.948 1.00 0.00 O ATOM 200 CB ASN A 16 -1.653 4.800 -0.796 1.00 0.00 C ATOM 201 CG ASN A 16 -2.989 5.111 -0.135 1.00 0.00 C ATOM 202 OD1 ASN A 16 -3.312 4.606 0.939 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.804 5.939 -0.762 1.00 0.00 N ATOM 0 H ASN A 16 -0.224 6.052 0.755 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.167 3.425 0.784 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.223 5.727 -1.174 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.827 4.155 -1.657 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.712 6.166 -0.356 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.526 6.352 -1.652 1.00 0.00 H new ATOM 210 N ALA A 17 1.513 3.954 -1.093 1.00 0.00 N ATOM 211 CA ALA A 17 2.562 3.247 -1.818 1.00 0.00 C ATOM 212 C ALA A 17 3.160 2.165 -0.925 1.00 0.00 C ATOM 213 O ALA A 17 3.249 1.014 -1.350 1.00 0.00 O ATOM 214 CB ALA A 17 3.643 4.205 -2.339 1.00 0.00 C ATOM 0 H ALA A 17 1.717 4.939 -0.924 1.00 0.00 H new ATOM 0 HA ALA A 17 2.118 2.776 -2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.405 3.638 -2.873 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.191 4.931 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.101 4.728 -1.499 1.00 0.00 H new ATOM 220 N LYS A 18 3.531 2.508 0.319 1.00 0.00 N ATOM 221 CA LYS A 18 4.039 1.497 1.245 1.00 0.00 C ATOM 222 C LYS A 18 2.955 0.463 1.486 1.00 0.00 C ATOM 223 O LYS A 18 3.206 -0.722 1.345 1.00 0.00 O ATOM 224 CB LYS A 18 4.500 2.070 2.586 1.00 0.00 C ATOM 225 CG LYS A 18 5.474 1.066 3.239 1.00 0.00 C ATOM 226 CD LYS A 18 5.583 1.193 4.763 1.00 0.00 C ATOM 227 CE LYS A 18 6.625 0.221 5.335 1.00 0.00 C ATOM 228 NZ LYS A 18 8.002 0.522 4.893 1.00 0.00 N ATOM 0 H LYS A 18 3.489 3.455 0.695 1.00 0.00 H new ATOM 0 HA LYS A 18 4.919 1.052 0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.991 3.032 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.644 2.245 3.237 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.153 0.054 2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.464 1.202 2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.855 2.215 5.026 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.612 0.995 5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.584 0.253 6.424 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.368 -0.795 5.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.677 -0.028 5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.107 0.270 3.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.192 1.537 5.017 1.00 0.00 H new ATOM 242 N ALA A 19 1.761 0.912 1.866 1.00 0.00 N ATOM 243 CA ALA A 19 0.645 0.055 2.199 1.00 0.00 C ATOM 244 C ALA A 19 0.326 -0.924 1.065 1.00 0.00 C ATOM 245 O ALA A 19 0.117 -2.106 1.329 1.00 0.00 O ATOM 246 CB ALA A 19 -0.586 0.887 2.562 1.00 0.00 C ATOM 0 H ALA A 19 1.546 1.906 1.950 1.00 0.00 H new ATOM 0 HA ALA A 19 0.931 -0.535 3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.414 0.223 2.809 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.358 1.518 3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.864 1.514 1.715 1.00 0.00 H new ATOM 252 N ALA A 20 0.311 -0.455 -0.182 1.00 0.00 N ATOM 253 CA ALA A 20 0.127 -1.281 -1.360 1.00 0.00 C ATOM 254 C ALA A 20 1.261 -2.289 -1.454 1.00 0.00 C ATOM 255 O ALA A 20 0.990 -3.472 -1.583 1.00 0.00 O ATOM 256 CB ALA A 20 0.071 -0.418 -2.625 1.00 0.00 C ATOM 0 H ALA A 20 0.430 0.534 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.821 -1.813 -1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.067 -1.058 -3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.762 0.281 -2.552 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.003 0.138 -2.728 1.00 0.00 H new ATOM 262 N ALA A 21 2.518 -1.853 -1.367 1.00 0.00 N ATOM 263 CA ALA A 21 3.670 -2.739 -1.450 1.00 0.00 C ATOM 264 C ALA A 21 3.653 -3.810 -0.357 1.00 0.00 C ATOM 265 O ALA A 21 3.989 -4.966 -0.601 1.00 0.00 O ATOM 266 CB ALA A 21 4.944 -1.906 -1.364 1.00 0.00 C ATOM 0 H ALA A 21 2.762 -0.871 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 21 3.632 -3.264 -2.404 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.812 -2.562 -1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.969 -1.193 -2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.963 -1.367 -0.417 1.00 0.00 H new ATOM 272 N GLU A 22 3.291 -3.429 0.859 1.00 0.00 N ATOM 273 CA GLU A 22 3.086 -4.281 2.015 1.00 0.00 C ATOM 274 C GLU A 22 2.037 -5.337 1.688 1.00 0.00 C ATOM 275 O GLU A 22 2.262 -6.532 1.892 1.00 0.00 O ATOM 276 CB GLU A 22 2.661 -3.411 3.203 1.00 0.00 C ATOM 277 CG GLU A 22 3.868 -2.752 3.876 1.00 0.00 C ATOM 278 CD GLU A 22 4.666 -3.698 4.776 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.210 -4.832 5.071 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.751 -3.268 5.238 1.00 0.00 O ATOM 0 H GLU A 22 3.122 -2.447 1.076 1.00 0.00 H new ATOM 0 HA GLU A 22 4.008 -4.798 2.279 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.968 -2.642 2.862 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.126 -4.022 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.529 -2.354 3.106 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.524 -1.905 4.469 1.00 0.00 H new ATOM 287 N LEU A 23 0.896 -4.886 1.169 1.00 0.00 N ATOM 288 CA LEU A 23 -0.226 -5.708 0.788 1.00 0.00 C ATOM 289 C LEU A 23 0.154 -6.655 -0.352 1.00 0.00 C ATOM 290 O LEU A 23 -0.216 -7.816 -0.299 1.00 0.00 O ATOM 291 CB LEU A 23 -1.427 -4.802 0.485 1.00 0.00 C ATOM 292 CG LEU A 23 -2.732 -5.589 0.287 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.918 -4.873 0.947 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.018 -5.738 -1.204 1.00 0.00 C ATOM 0 H LEU A 23 0.732 -3.894 1.000 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.521 -6.363 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.556 -4.093 1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.220 -4.220 -0.413 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.609 -6.567 0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.827 -5.454 0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.732 -4.772 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.038 -3.884 0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.944 -6.296 -1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.118 -4.751 -1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.197 -6.273 -1.680 1.00 0.00 H new ATOM 306 N VAL A 24 0.923 -6.209 -1.345 1.00 0.00 N ATOM 307 CA VAL A 24 1.463 -6.990 -2.458 1.00 0.00 C ATOM 308 C VAL A 24 2.452 -8.043 -1.945 1.00 0.00 C ATOM 309 O VAL A 24 2.430 -9.173 -2.438 1.00 0.00 O ATOM 310 CB VAL A 24 2.098 -6.028 -3.479 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.976 -6.683 -4.555 1.00 0.00 C ATOM 312 CG2 VAL A 24 1.030 -5.220 -4.224 1.00 0.00 C ATOM 0 H VAL A 24 1.203 -5.230 -1.397 1.00 0.00 H new ATOM 0 HA VAL A 24 0.665 -7.537 -2.959 1.00 0.00 H new ATOM 0 HB VAL A 24 2.738 -5.404 -2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.371 -5.915 -5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.802 -7.211 -4.079 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.379 -7.389 -5.132 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.512 -4.551 -4.937 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.365 -5.900 -4.757 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.453 -4.634 -3.509 1.00 0.00 H new ATOM 322 N ALA A 25 3.305 -7.713 -0.971 1.00 0.00 N ATOM 323 CA ALA A 25 4.238 -8.658 -0.379 1.00 0.00 C ATOM 324 C ALA A 25 3.472 -9.758 0.352 1.00 0.00 C ATOM 325 O ALA A 25 3.780 -10.940 0.186 1.00 0.00 O ATOM 326 CB ALA A 25 5.211 -7.945 0.565 1.00 0.00 C ATOM 0 H ALA A 25 3.363 -6.776 -0.573 1.00 0.00 H new ATOM 0 HA ALA A 25 4.826 -9.115 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.899 -8.672 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.776 -7.197 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.652 -7.458 1.364 1.00 0.00 H new ATOM 332 N ALA A 26 2.473 -9.386 1.156 1.00 0.00 N ATOM 333 CA ALA A 26 1.620 -10.341 1.836 1.00 0.00 C ATOM 334 C ALA A 26 0.831 -11.159 0.822 1.00 0.00 C ATOM 335 O ALA A 26 0.869 -12.379 0.900 1.00 0.00 O ATOM 336 CB ALA A 26 0.706 -9.628 2.836 1.00 0.00 C ATOM 0 H ALA A 26 2.239 -8.412 1.349 1.00 0.00 H new ATOM 0 HA ALA A 26 2.241 -11.034 2.404 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.073 -10.361 3.337 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.313 -9.107 3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.080 -8.908 2.308 1.00 0.00 H new ATOM 342 N ASN A 27 0.191 -10.512 -0.156 1.00 0.00 N ATOM 343 CA ASN A 27 -0.515 -11.121 -1.283 1.00 0.00 C ATOM 344 C ASN A 27 0.333 -12.173 -1.967 1.00 0.00 C ATOM 345 O ASN A 27 -0.190 -13.235 -2.289 1.00 0.00 O ATOM 346 CB ASN A 27 -0.918 -10.075 -2.344 1.00 0.00 C ATOM 347 CG ASN A 27 -2.184 -9.283 -2.065 1.00 0.00 C ATOM 348 OD1 ASN A 27 -2.907 -9.515 -1.101 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.537 -8.376 -2.957 1.00 0.00 N ATOM 0 H ASN A 27 0.150 -9.493 -0.183 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.410 -11.578 -0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.094 -9.371 -2.461 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.038 -10.586 -3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.413 -7.866 -2.846 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.934 -8.186 -3.757 1.00 0.00 H new ATOM 356 N ALA A 28 1.624 -11.897 -2.169 1.00 0.00 N ATOM 357 CA ALA A 28 2.541 -12.837 -2.780 1.00 0.00 C ATOM 358 C ALA A 28 2.482 -14.164 -2.036 1.00 0.00 C ATOM 359 O ALA A 28 2.278 -15.210 -2.660 1.00 0.00 O ATOM 360 CB ALA A 28 3.970 -12.284 -2.787 1.00 0.00 C ATOM 0 H ALA A 28 2.055 -11.010 -1.909 1.00 0.00 H new ATOM 0 HA ALA A 28 2.243 -12.995 -3.816 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.638 -13.009 -3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.997 -11.352 -3.352 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.293 -12.097 -1.763 1.00 0.00 H new ATOM 366 N LYS A 29 2.657 -14.131 -0.709 1.00 0.00 N ATOM 367 CA LYS A 29 2.703 -15.360 0.048 1.00 0.00 C ATOM 368 C LYS A 29 1.301 -15.908 0.198 1.00 0.00 C ATOM 369 O LYS A 29 1.093 -17.095 0.041 1.00 0.00 O ATOM 370 CB LYS A 29 3.334 -15.169 1.420 1.00 0.00 C ATOM 371 CG LYS A 29 3.826 -16.560 1.875 1.00 0.00 C ATOM 372 CD LYS A 29 4.806 -16.580 3.048 1.00 0.00 C ATOM 373 CE LYS A 29 4.107 -16.756 4.393 1.00 0.00 C ATOM 374 NZ LYS A 29 3.383 -15.549 4.821 1.00 0.00 N ATOM 0 H LYS A 29 2.766 -13.279 -0.159 1.00 0.00 H new ATOM 0 HA LYS A 29 3.328 -16.066 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.162 -14.462 1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.610 -14.764 2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.956 -17.159 2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.300 -17.051 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.521 -17.390 2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.375 -15.650 3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.408 -17.590 4.328 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.846 -17.018 5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.057 -15.669 5.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.016 -14.726 4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.563 -15.398 4.200 1.00 0.00 H new ATOM 388 N ALA A 30 0.346 -15.048 0.521 1.00 0.00 N ATOM 389 CA ALA A 30 -1.036 -15.390 0.763 1.00 0.00 C ATOM 390 C ALA A 30 -1.652 -16.132 -0.423 1.00 0.00 C ATOM 391 O ALA A 30 -2.384 -17.091 -0.212 1.00 0.00 O ATOM 392 CB ALA A 30 -1.840 -14.136 1.103 1.00 0.00 C ATOM 0 H ALA A 30 0.528 -14.050 0.625 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.069 -16.067 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -2.880 -14.408 1.283 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.427 -13.670 1.998 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.788 -13.434 0.271 1.00 0.00 H new ATOM 398 N ALA A 31 -1.352 -15.730 -1.660 1.00 0.00 N ATOM 399 CA ALA A 31 -1.781 -16.442 -2.857 1.00 0.00 C ATOM 400 C ALA A 31 -1.086 -17.804 -2.930 1.00 0.00 C ATOM 401 O ALA A 31 -1.725 -18.821 -3.197 1.00 0.00 O ATOM 402 CB ALA A 31 -1.453 -15.599 -4.093 1.00 0.00 C ATOM 0 H ALA A 31 -0.800 -14.895 -1.856 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.858 -16.609 -2.820 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.773 -16.129 -4.990 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.974 -14.644 -4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.378 -15.423 -4.139 1.00 0.00 H new ATOM 408 N ALA A 32 0.222 -17.839 -2.664 1.00 0.00 N ATOM 409 CA ALA A 32 1.004 -19.058 -2.615 1.00 0.00 C ATOM 410 C ALA A 32 0.473 -20.029 -1.551 1.00 0.00 C ATOM 411 O ALA A 32 0.507 -21.242 -1.756 1.00 0.00 O ATOM 412 CB ALA A 32 2.474 -18.699 -2.373 1.00 0.00 C ATOM 0 H ALA A 32 0.770 -17.000 -2.474 1.00 0.00 H new ATOM 0 HA ALA A 32 0.918 -19.576 -3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.070 -19.611 -2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.832 -18.065 -3.184 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.567 -18.165 -1.427 1.00 0.00 H new ATOM 418 N GLU A 33 -0.024 -19.505 -0.433 1.00 0.00 N ATOM 419 CA GLU A 33 -0.685 -20.196 0.649 1.00 0.00 C ATOM 420 C GLU A 33 -2.080 -20.627 0.223 1.00 0.00 C ATOM 421 O GLU A 33 -2.452 -21.756 0.511 1.00 0.00 O ATOM 422 CB GLU A 33 -0.728 -19.293 1.890 1.00 0.00 C ATOM 423 CG GLU A 33 0.599 -19.335 2.660 1.00 0.00 C ATOM 424 CD GLU A 33 0.524 -18.712 4.057 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.414 -17.947 4.382 1.00 0.00 O ATOM 426 OE2 GLU A 33 1.419 -19.013 4.883 1.00 0.00 O ATOM 0 H GLU A 33 0.035 -18.502 -0.255 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.125 -21.096 0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.943 -18.268 1.588 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.540 -19.610 2.544 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.922 -20.372 2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.361 -18.814 2.081 1.00 0.00 H new ATOM 433 N ALA A 34 -2.839 -19.811 -0.509 1.00 0.00 N ATOM 434 CA ALA A 34 -4.128 -20.231 -1.037 1.00 0.00 C ATOM 435 C ALA A 34 -3.962 -21.462 -1.935 1.00 0.00 C ATOM 436 O ALA A 34 -4.879 -22.283 -2.009 1.00 0.00 O ATOM 437 CB ALA A 34 -4.823 -19.075 -1.762 1.00 0.00 C ATOM 0 H ALA A 34 -2.579 -18.854 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.773 -20.518 -0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.785 -19.413 -2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.981 -18.251 -1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.199 -18.736 -2.589 1.00 0.00 H new ATOM 443 N VAL A 35 -2.815 -21.594 -2.610 1.00 0.00 N ATOM 444 CA VAL A 35 -2.454 -22.766 -3.391 1.00 0.00 C ATOM 445 C VAL A 35 -2.034 -23.890 -2.438 1.00 0.00 C ATOM 446 O VAL A 35 -2.715 -24.913 -2.365 1.00 0.00 O ATOM 447 CB VAL A 35 -1.389 -22.392 -4.446 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.810 -23.612 -5.174 1.00 0.00 C ATOM 449 CG2 VAL A 35 -2.018 -21.451 -5.482 1.00 0.00 C ATOM 0 H VAL A 35 -2.100 -20.867 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 35 -3.306 -23.141 -3.958 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.568 -21.910 -3.915 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -0.068 -23.283 -5.902 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.339 -24.278 -4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.611 -24.143 -5.688 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.272 -21.183 -6.230 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.855 -21.952 -5.968 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.374 -20.549 -4.985 1.00 0.00 H new ATOM 459 N ALA A 36 -0.933 -23.700 -1.705 1.00 0.00 N ATOM 460 CA ALA A 36 -0.302 -24.691 -0.837 1.00 0.00 C ATOM 461 C ALA A 36 -1.282 -25.223 0.211 1.00 0.00 C ATOM 462 O ALA A 36 -1.522 -26.425 0.304 1.00 0.00 O ATOM 463 CB ALA A 36 0.940 -24.070 -0.185 1.00 0.00 C ATOM 0 H ALA A 36 -0.437 -22.809 -1.703 1.00 0.00 H new ATOM 0 HA ALA A 36 0.004 -25.548 -1.437 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.416 -24.805 0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.642 -23.762 -0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.646 -23.201 0.404 1.00 0.00 H new ATOM 469 N ARG A 37 -1.844 -24.330 1.019 1.00 0.00 N ATOM 470 CA ARG A 37 -2.898 -24.573 1.999 1.00 0.00 C ATOM 471 C ARG A 37 -4.236 -24.359 1.266 1.00 0.00 C ATOM 472 O ARG A 37 -5.095 -23.607 1.733 1.00 0.00 O ATOM 473 CB ARG A 37 -2.743 -23.597 3.189 1.00 0.00 C ATOM 474 CG ARG A 37 -1.421 -23.643 3.974 1.00 0.00 C ATOM 475 CD ARG A 37 -1.364 -24.771 5.009 1.00 0.00 C ATOM 476 NE ARG A 37 -1.021 -26.077 4.425 1.00 0.00 N ATOM 477 CZ ARG A 37 -0.859 -27.195 5.140 1.00 0.00 C ATOM 478 NH1 ARG A 37 -1.248 -27.261 6.410 1.00 0.00 N ATOM 479 NH2 ARG A 37 -0.288 -28.252 4.583 1.00 0.00 N ATOM 0 H ARG A 37 -1.556 -23.352 1.006 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.848 -25.583 2.407 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.876 -22.583 2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.557 -23.787 3.889 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.595 -23.762 3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.275 -22.689 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.629 -24.518 5.773 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.330 -24.846 5.509 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.899 -26.133 3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.678 -26.450 6.854 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.116 -28.123 6.940 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.026 -28.210 3.613 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.162 -29.108 5.124 1.00 0.00 H new HETATM 493 N NH2 A 38 -4.407 -24.930 0.078 1.00 0.00 N TER 496 NH2 A 38