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+ -163:sc= 1.33 (180deg=0.748) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -179:sc= 0.829 (180deg=0.829) USER MOD Single : A 16 ASN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.586 K(o=-0.59,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0777) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.324 23.852 2.787 1.00 0.00 N ATOM 2 CA ASP A 1 -5.932 24.377 1.548 1.00 0.00 C ATOM 3 C ASP A 1 -5.456 23.598 0.358 1.00 0.00 C ATOM 4 O ASP A 1 -4.592 22.786 0.575 1.00 0.00 O ATOM 5 CB ASP A 1 -5.531 25.834 1.322 1.00 0.00 C ATOM 6 CG ASP A 1 -4.070 25.853 0.849 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.193 25.314 1.567 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.834 26.252 -0.312 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.863 24.192 3.609 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.340 22.812 2.768 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.340 24.182 2.858 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.013 24.291 1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.179 26.297 0.578 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.642 26.407 2.242 1.00 0.00 H new ATOM 15 N VAL A 2 -5.912 23.830 -0.875 1.00 0.00 N ATOM 16 CA VAL A 2 -5.536 22.930 -1.973 1.00 0.00 C ATOM 17 C VAL A 2 -4.013 22.767 -2.106 1.00 0.00 C ATOM 18 O VAL A 2 -3.566 21.690 -2.472 1.00 0.00 O ATOM 19 CB VAL A 2 -6.235 23.317 -3.295 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.907 22.339 -4.433 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.764 23.317 -3.133 1.00 0.00 C ATOM 0 H VAL A 2 -6.522 24.605 -1.136 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.906 21.937 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.867 24.313 -3.542 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.421 22.652 -5.342 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.831 22.333 -4.609 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.236 21.337 -4.158 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.230 23.593 -4.079 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.099 22.322 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.049 24.036 -2.365 1.00 0.00 H new ATOM 31 N ALA A 3 -3.202 23.753 -1.721 1.00 0.00 N ATOM 32 CA ALA A 3 -1.757 23.610 -1.696 1.00 0.00 C ATOM 33 C ALA A 3 -1.336 22.580 -0.639 1.00 0.00 C ATOM 34 O ALA A 3 -0.705 21.570 -0.966 1.00 0.00 O ATOM 35 CB ALA A 3 -1.082 24.968 -1.488 1.00 0.00 C ATOM 0 H ALA A 3 -3.533 24.669 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.422 23.233 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.000 24.838 -1.472 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.355 25.639 -2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.410 25.396 -0.541 1.00 0.00 H new ATOM 41 N SER A 4 -1.658 22.837 0.629 1.00 0.00 N ATOM 42 CA SER A 4 -1.363 21.917 1.728 1.00 0.00 C ATOM 43 C SER A 4 -2.071 20.581 1.505 1.00 0.00 C ATOM 44 O SER A 4 -1.443 19.529 1.543 1.00 0.00 O ATOM 45 CB SER A 4 -1.759 22.547 3.061 1.00 0.00 C ATOM 46 OG SER A 4 -1.431 21.729 4.172 1.00 0.00 O ATOM 0 H SER A 4 -2.132 23.691 0.924 1.00 0.00 H new ATOM 0 HA SER A 4 -0.291 21.723 1.756 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.261 23.511 3.165 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.832 22.741 3.062 1.00 0.00 H new ATOM 0 HG SER A 4 -1.703 22.177 5.000 1.00 0.00 H new ATOM 52 N ASP A 5 -3.373 20.597 1.248 1.00 0.00 N ATOM 53 CA ASP A 5 -4.194 19.431 1.026 1.00 0.00 C ATOM 54 C ASP A 5 -3.707 18.577 -0.138 1.00 0.00 C ATOM 55 O ASP A 5 -3.836 17.355 -0.047 1.00 0.00 O ATOM 56 CB ASP A 5 -5.662 19.839 0.838 1.00 0.00 C ATOM 57 CG ASP A 5 -6.350 20.269 2.136 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.755 21.019 2.946 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.495 19.841 2.395 1.00 0.00 O ATOM 0 H ASP A 5 -3.902 21.467 1.188 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.112 18.807 1.916 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.714 20.658 0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.210 19.002 0.406 1.00 0.00 H new ATOM 64 N ALA A 6 -3.172 19.157 -1.219 1.00 0.00 N ATOM 65 CA ALA A 6 -2.572 18.393 -2.309 1.00 0.00 C ATOM 66 C ALA A 6 -1.186 17.864 -1.927 1.00 0.00 C ATOM 67 O ALA A 6 -0.810 16.774 -2.361 1.00 0.00 O ATOM 68 CB ALA A 6 -2.491 19.211 -3.592 1.00 0.00 C ATOM 0 H ALA A 6 -3.145 20.167 -1.359 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.225 17.540 -2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.039 18.608 -4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.494 19.512 -3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.882 20.099 -3.420 1.00 0.00 H new ATOM 74 N LYS A 7 -0.397 18.598 -1.131 1.00 0.00 N ATOM 75 CA LYS A 7 0.880 18.086 -0.620 1.00 0.00 C ATOM 76 C LYS A 7 0.585 16.840 0.193 1.00 0.00 C ATOM 77 O LYS A 7 1.141 15.776 -0.049 1.00 0.00 O ATOM 78 CB LYS A 7 1.577 19.128 0.264 1.00 0.00 C ATOM 79 CG LYS A 7 2.920 18.659 0.849 1.00 0.00 C ATOM 80 CD LYS A 7 3.934 18.115 -0.166 1.00 0.00 C ATOM 81 CE LYS A 7 5.291 17.926 0.519 1.00 0.00 C ATOM 82 NZ LYS A 7 5.349 16.739 1.398 1.00 0.00 N ATOM 0 H LYS A 7 -0.621 19.546 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 7 1.545 17.861 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.744 20.032 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.911 19.398 1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.377 19.495 1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.722 17.883 1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.584 17.166 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.031 18.804 -1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.065 17.841 -0.244 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.519 18.815 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.288 16.681 1.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.621 16.818 2.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.179 15.881 0.835 1.00 0.00 H new ATOM 96 N ALA A 8 -0.331 16.996 1.137 1.00 0.00 N ATOM 97 CA ALA A 8 -0.871 15.937 1.964 1.00 0.00 C ATOM 98 C ALA A 8 -1.439 14.806 1.101 1.00 0.00 C ATOM 99 O ALA A 8 -1.275 13.645 1.460 1.00 0.00 O ATOM 100 CB ALA A 8 -1.924 16.522 2.900 1.00 0.00 C ATOM 0 H ALA A 8 -0.734 17.908 1.354 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.074 15.501 2.567 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.335 15.730 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.466 17.283 3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.724 16.972 2.312 1.00 0.00 H new ATOM 106 N ALA A 9 -2.078 15.095 -0.036 1.00 0.00 N ATOM 107 CA ALA A 9 -2.535 14.084 -0.966 1.00 0.00 C ATOM 108 C ALA A 9 -1.358 13.299 -1.562 1.00 0.00 C ATOM 109 O ALA A 9 -1.461 12.088 -1.741 1.00 0.00 O ATOM 110 CB ALA A 9 -3.418 14.686 -2.065 1.00 0.00 C ATOM 0 H ALA A 9 -2.290 16.048 -0.330 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.150 13.380 -0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.742 13.897 -2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.291 15.157 -1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.850 15.432 -2.620 1.00 0.00 H new ATOM 116 N ALA A 10 -0.236 13.947 -1.893 1.00 0.00 N ATOM 117 CA ALA A 10 0.956 13.234 -2.346 1.00 0.00 C ATOM 118 C ALA A 10 1.550 12.426 -1.192 1.00 0.00 C ATOM 119 O ALA A 10 2.070 11.334 -1.413 1.00 0.00 O ATOM 120 CB ALA A 10 1.992 14.187 -2.945 1.00 0.00 C ATOM 0 H ALA A 10 -0.132 14.961 -1.855 1.00 0.00 H new ATOM 0 HA ALA A 10 0.661 12.547 -3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.864 13.619 -3.270 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.558 14.706 -3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.294 14.916 -2.193 1.00 0.00 H new ATOM 126 N GLU A 11 1.479 12.922 0.042 1.00 0.00 N ATOM 127 CA GLU A 11 1.888 12.201 1.225 1.00 0.00 C ATOM 128 C GLU A 11 0.977 10.988 1.463 1.00 0.00 C ATOM 129 O GLU A 11 1.441 9.955 1.946 1.00 0.00 O ATOM 130 CB GLU A 11 1.955 13.172 2.412 1.00 0.00 C ATOM 131 CG GLU A 11 3.146 14.129 2.243 1.00 0.00 C ATOM 132 CD GLU A 11 3.662 14.727 3.548 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.093 13.952 4.435 1.00 0.00 O ATOM 134 OE2 GLU A 11 3.804 15.974 3.624 1.00 0.00 O ATOM 0 H GLU A 11 1.126 13.858 0.241 1.00 0.00 H new ATOM 0 HA GLU A 11 2.889 11.790 1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.028 13.741 2.480 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.055 12.614 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.961 13.594 1.755 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.853 14.940 1.576 1.00 0.00 H new ATOM 141 N LEU A 12 -0.302 11.069 1.086 1.00 0.00 N ATOM 142 CA LEU A 12 -1.235 9.960 1.127 1.00 0.00 C ATOM 143 C LEU A 12 -0.793 8.913 0.108 1.00 0.00 C ATOM 144 O LEU A 12 -0.676 7.739 0.440 1.00 0.00 O ATOM 145 CB LEU A 12 -2.669 10.419 0.902 1.00 0.00 C ATOM 146 CG LEU A 12 -3.675 9.279 1.142 1.00 0.00 C ATOM 147 CD1 LEU A 12 -3.493 8.495 2.453 1.00 0.00 C ATOM 148 CD2 LEU A 12 -5.042 9.935 1.197 1.00 0.00 C ATOM 0 H LEU A 12 -0.719 11.932 0.737 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.225 9.512 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.894 11.250 1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.777 10.791 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.534 8.554 0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.253 7.717 2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.504 8.038 2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.593 9.174 3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.804 9.174 1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.065 10.659 2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.240 10.443 0.253 1.00 0.00 H new ATOM 160 N VAL A 13 -0.493 9.334 -1.120 1.00 0.00 N ATOM 161 CA VAL A 13 0.057 8.504 -2.184 1.00 0.00 C ATOM 162 C VAL A 13 1.398 7.877 -1.776 1.00 0.00 C ATOM 163 O VAL A 13 1.679 6.759 -2.207 1.00 0.00 O ATOM 164 CB VAL A 13 0.130 9.344 -3.463 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.962 8.740 -4.598 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.271 9.625 -4.020 1.00 0.00 C ATOM 0 H VAL A 13 -0.633 10.302 -1.410 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.595 7.652 -2.377 1.00 0.00 H new ATOM 0 HB VAL A 13 0.632 10.256 -3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.949 9.412 -5.456 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.989 8.601 -4.262 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.540 7.777 -4.885 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.189 10.223 -4.928 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.767 8.682 -4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.855 10.170 -3.278 1.00 0.00 H new ATOM 176 N ALA A 14 2.217 8.544 -0.953 1.00 0.00 N ATOM 177 CA ALA A 14 3.452 8.001 -0.400 1.00 0.00 C ATOM 178 C ALA A 14 3.140 6.895 0.610 1.00 0.00 C ATOM 179 O ALA A 14 3.667 5.787 0.495 1.00 0.00 O ATOM 180 CB ALA A 14 4.298 9.097 0.256 1.00 0.00 C ATOM 0 H ALA A 14 2.029 9.499 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 14 4.030 7.578 -1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.212 8.660 0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.554 9.853 -0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.731 9.560 1.064 1.00 0.00 H new ATOM 186 N ALA A 15 2.242 7.171 1.561 1.00 0.00 N ATOM 187 CA ALA A 15 1.774 6.193 2.533 1.00 0.00 C ATOM 188 C ALA A 15 1.214 4.967 1.806 1.00 0.00 C ATOM 189 O ALA A 15 1.440 3.833 2.230 1.00 0.00 O ATOM 190 CB ALA A 15 0.731 6.834 3.454 1.00 0.00 C ATOM 0 H ALA A 15 1.818 8.092 1.674 1.00 0.00 H new ATOM 0 HA ALA A 15 2.606 5.861 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.384 6.098 4.179 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.179 7.678 3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.113 7.183 2.860 1.00 0.00 H new ATOM 196 N ASN A 16 0.494 5.195 0.708 1.00 0.00 N ATOM 197 CA ASN A 16 -0.018 4.183 -0.203 1.00 0.00 C ATOM 198 C ASN A 16 1.076 3.480 -0.989 1.00 0.00 C ATOM 199 O ASN A 16 0.979 2.274 -1.167 1.00 0.00 O ATOM 200 CB ASN A 16 -1.101 4.761 -1.123 1.00 0.00 C ATOM 201 CG ASN A 16 -2.440 4.786 -0.413 1.00 0.00 C ATOM 202 OD1 ASN A 16 -3.214 3.842 -0.529 1.00 0.00 O ATOM 203 ND2 ASN A 16 -2.723 5.806 0.364 1.00 0.00 N ATOM 0 H ASN A 16 0.242 6.140 0.419 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.480 3.414 0.416 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.826 5.770 -1.430 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.174 4.161 -2.030 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.600 5.823 0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.066 6.582 0.447 1.00 0.00 H new ATOM 210 N ALA A 17 2.132 4.165 -1.426 1.00 0.00 N ATOM 211 CA ALA A 17 3.250 3.534 -2.117 1.00 0.00 C ATOM 212 C ALA A 17 3.862 2.457 -1.225 1.00 0.00 C ATOM 213 O ALA A 17 4.118 1.344 -1.687 1.00 0.00 O ATOM 214 CB ALA A 17 4.303 4.572 -2.531 1.00 0.00 C ATOM 0 H ALA A 17 2.234 5.173 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 17 2.880 3.067 -3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.125 4.072 -3.044 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.849 5.304 -3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.684 5.078 -1.644 1.00 0.00 H new ATOM 220 N LYS A 18 4.071 2.782 0.052 1.00 0.00 N ATOM 221 CA LYS A 18 4.542 1.845 1.059 1.00 0.00 C ATOM 222 C LYS A 18 3.502 0.757 1.294 1.00 0.00 C ATOM 223 O LYS A 18 3.720 -0.400 0.945 1.00 0.00 O ATOM 224 CB LYS A 18 4.828 2.641 2.345 1.00 0.00 C ATOM 225 CG LYS A 18 5.400 1.826 3.513 1.00 0.00 C ATOM 226 CD LYS A 18 6.854 1.398 3.294 1.00 0.00 C ATOM 227 CE LYS A 18 7.413 0.887 4.625 1.00 0.00 C ATOM 228 NZ LYS A 18 8.789 0.372 4.496 1.00 0.00 N ATOM 0 H LYS A 18 3.913 3.722 0.416 1.00 0.00 H new ATOM 0 HA LYS A 18 5.454 1.348 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.527 3.443 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.902 3.113 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.336 2.417 4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.785 0.939 3.664 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.909 0.618 2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.446 2.238 2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.397 1.695 5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.767 0.097 5.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.123 0.038 5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.802 -0.417 3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.413 1.131 4.156 1.00 0.00 H new ATOM 242 N ALA A 19 2.352 1.144 1.838 1.00 0.00 N ATOM 243 CA ALA A 19 1.302 0.242 2.261 1.00 0.00 C ATOM 244 C ALA A 19 0.826 -0.725 1.187 1.00 0.00 C ATOM 245 O ALA A 19 0.579 -1.889 1.503 1.00 0.00 O ATOM 246 CB ALA A 19 0.112 1.022 2.814 1.00 0.00 C ATOM 0 H ALA A 19 2.125 2.125 1.999 1.00 0.00 H new ATOM 0 HA ALA A 19 1.753 -0.370 3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.666 0.326 3.126 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.432 1.616 3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.281 1.682 2.041 1.00 0.00 H new ATOM 252 N ALA A 20 0.664 -0.262 -0.051 1.00 0.00 N ATOM 253 CA ALA A 20 0.194 -1.100 -1.135 1.00 0.00 C ATOM 254 C ALA A 20 1.280 -2.089 -1.554 1.00 0.00 C ATOM 255 O ALA A 20 0.942 -3.230 -1.867 1.00 0.00 O ATOM 256 CB ALA A 20 -0.254 -0.249 -2.327 1.00 0.00 C ATOM 0 H ALA A 20 0.856 0.702 -0.323 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.669 -1.665 -0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.603 -0.900 -3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.064 0.412 -2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.585 0.348 -2.684 1.00 0.00 H new ATOM 262 N ALA A 21 2.558 -1.690 -1.550 1.00 0.00 N ATOM 263 CA ALA A 21 3.655 -2.594 -1.874 1.00 0.00 C ATOM 264 C ALA A 21 3.816 -3.651 -0.782 1.00 0.00 C ATOM 265 O ALA A 21 4.080 -4.821 -1.060 1.00 0.00 O ATOM 266 CB ALA A 21 4.941 -1.790 -2.069 1.00 0.00 C ATOM 0 H ALA A 21 2.853 -0.740 -1.324 1.00 0.00 H new ATOM 0 HA ALA A 21 3.432 -3.116 -2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.760 -2.467 -2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.805 -1.079 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.175 -1.250 -1.151 1.00 0.00 H new ATOM 272 N GLU A 22 3.649 -3.247 0.470 1.00 0.00 N ATOM 273 CA GLU A 22 3.635 -4.103 1.639 1.00 0.00 C ATOM 274 C GLU A 22 2.495 -5.118 1.531 1.00 0.00 C ATOM 275 O GLU A 22 2.674 -6.301 1.836 1.00 0.00 O ATOM 276 CB GLU A 22 3.443 -3.221 2.875 1.00 0.00 C ATOM 277 CG GLU A 22 4.733 -2.541 3.336 1.00 0.00 C ATOM 278 CD GLU A 22 4.499 -1.709 4.595 1.00 0.00 C ATOM 279 OE1 GLU A 22 3.380 -1.176 4.792 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.445 -1.580 5.404 1.00 0.00 O ATOM 0 H GLU A 22 3.513 -2.264 0.705 1.00 0.00 H new ATOM 0 HA GLU A 22 4.573 -4.652 1.715 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.696 -2.458 2.656 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.049 -3.829 3.690 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.495 -3.295 3.532 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.115 -1.902 2.540 1.00 0.00 H new ATOM 287 N LEU A 23 1.313 -4.663 1.111 1.00 0.00 N ATOM 288 CA LEU A 23 0.145 -5.498 0.935 1.00 0.00 C ATOM 289 C LEU A 23 0.372 -6.492 -0.205 1.00 0.00 C ATOM 290 O LEU A 23 0.145 -7.677 -0.013 1.00 0.00 O ATOM 291 CB LEU A 23 -1.118 -4.630 0.815 1.00 0.00 C ATOM 292 CG LEU A 23 -2.426 -5.448 0.832 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.579 -4.642 1.441 1.00 0.00 C ATOM 294 CD2 LEU A 23 -2.866 -5.854 -0.570 1.00 0.00 C ATOM 0 H LEU A 23 1.148 -3.683 0.882 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.024 -6.116 1.817 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.136 -3.912 1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.069 -4.056 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.210 -6.333 1.430 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.486 -5.246 1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.329 -4.367 2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.743 -3.739 0.852 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.791 -6.428 -0.509 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.032 -4.961 -1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.090 -6.464 -1.032 1.00 0.00 H new ATOM 306 N VAL A 24 0.880 -6.056 -1.360 1.00 0.00 N ATOM 307 CA VAL A 24 1.259 -6.921 -2.482 1.00 0.00 C ATOM 308 C VAL A 24 2.311 -7.954 -2.047 1.00 0.00 C ATOM 309 O VAL A 24 2.266 -9.102 -2.504 1.00 0.00 O ATOM 310 CB VAL A 24 1.723 -6.061 -3.671 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.444 -6.838 -4.782 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.522 -5.361 -4.321 1.00 0.00 C ATOM 0 H VAL A 24 1.044 -5.067 -1.547 1.00 0.00 H new ATOM 0 HA VAL A 24 0.390 -7.490 -2.811 1.00 0.00 H new ATOM 0 HB VAL A 24 2.434 -5.357 -3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.734 -6.151 -5.577 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.334 -7.316 -4.373 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.776 -7.599 -5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.864 -4.756 -5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.186 -6.109 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.034 -4.720 -3.587 1.00 0.00 H new ATOM 322 N ALA A 25 3.244 -7.589 -1.163 1.00 0.00 N ATOM 323 CA ALA A 25 4.226 -8.528 -0.653 1.00 0.00 C ATOM 324 C ALA A 25 3.538 -9.649 0.128 1.00 0.00 C ATOM 325 O ALA A 25 3.755 -10.823 -0.179 1.00 0.00 O ATOM 326 CB ALA A 25 5.292 -7.827 0.188 1.00 0.00 C ATOM 0 H ALA A 25 3.333 -6.644 -0.789 1.00 0.00 H new ATOM 0 HA ALA A 25 4.740 -8.975 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.009 -8.562 0.552 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.809 -7.087 -0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.819 -7.331 1.035 1.00 0.00 H new ATOM 332 N ALA A 26 2.689 -9.291 1.095 1.00 0.00 N ATOM 333 CA ALA A 26 1.899 -10.235 1.877 1.00 0.00 C ATOM 334 C ALA A 26 0.952 -11.049 0.988 1.00 0.00 C ATOM 335 O ALA A 26 0.777 -12.249 1.197 1.00 0.00 O ATOM 336 CB ALA A 26 1.114 -9.463 2.937 1.00 0.00 C ATOM 0 H ALA A 26 2.531 -8.318 1.358 1.00 0.00 H new ATOM 0 HA ALA A 26 2.572 -10.944 2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.519 -10.159 3.528 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.808 -8.933 3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.454 -8.745 2.450 1.00 0.00 H new ATOM 342 N ASN A 27 0.373 -10.417 -0.033 1.00 0.00 N ATOM 343 CA ASN A 27 -0.475 -11.048 -1.036 1.00 0.00 C ATOM 344 C ASN A 27 0.266 -12.167 -1.747 1.00 0.00 C ATOM 345 O ASN A 27 -0.373 -13.157 -2.090 1.00 0.00 O ATOM 346 CB ASN A 27 -0.983 -10.033 -2.077 1.00 0.00 C ATOM 347 CG ASN A 27 -2.186 -9.219 -1.629 1.00 0.00 C ATOM 348 OD1 ASN A 27 -2.693 -9.372 -0.523 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.704 -8.367 -2.496 1.00 0.00 N ATOM 0 H ASN A 27 0.488 -9.415 -0.187 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.334 -11.460 -0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.171 -9.350 -2.326 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.242 -10.568 -2.991 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.534 -7.828 -2.248 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.274 -8.248 -3.413 1.00 0.00 H new ATOM 356 N ALA A 28 1.583 -12.056 -1.951 1.00 0.00 N ATOM 357 CA ALA A 28 2.364 -13.144 -2.522 1.00 0.00 C ATOM 358 C ALA A 28 2.283 -14.372 -1.616 1.00 0.00 C ATOM 359 O ALA A 28 2.049 -15.479 -2.102 1.00 0.00 O ATOM 360 CB ALA A 28 3.825 -12.735 -2.711 1.00 0.00 C ATOM 0 H ALA A 28 2.125 -11.221 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 28 1.948 -13.384 -3.501 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.383 -13.568 -3.139 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.879 -11.878 -3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.256 -12.467 -1.746 1.00 0.00 H new ATOM 366 N LYS A 29 2.467 -14.184 -0.306 1.00 0.00 N ATOM 367 CA LYS A 29 2.373 -15.265 0.659 1.00 0.00 C ATOM 368 C LYS A 29 0.989 -15.885 0.598 1.00 0.00 C ATOM 369 O LYS A 29 0.858 -17.073 0.331 1.00 0.00 O ATOM 370 CB LYS A 29 2.695 -14.771 2.071 1.00 0.00 C ATOM 371 CG LYS A 29 2.967 -15.999 2.939 1.00 0.00 C ATOM 372 CD LYS A 29 3.371 -15.653 4.371 1.00 0.00 C ATOM 373 CE LYS A 29 3.301 -16.913 5.238 1.00 0.00 C ATOM 374 NZ LYS A 29 4.120 -18.026 4.718 1.00 0.00 N ATOM 0 H LYS A 29 2.685 -13.277 0.107 1.00 0.00 H new ATOM 0 HA LYS A 29 3.110 -16.027 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.563 -14.112 2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.863 -14.194 2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.074 -16.623 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.758 -16.592 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.381 -15.243 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.709 -14.885 4.772 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.631 -16.669 6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.263 -17.238 5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.181 -18.777 5.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.681 -18.406 3.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.076 -17.680 4.497 1.00 0.00 H new ATOM 388 N ALA A 30 -0.036 -15.067 0.821 1.00 0.00 N ATOM 389 CA ALA A 30 -1.418 -15.488 0.830 1.00 0.00 C ATOM 390 C ALA A 30 -1.804 -16.221 -0.459 1.00 0.00 C ATOM 391 O ALA A 30 -2.541 -17.201 -0.398 1.00 0.00 O ATOM 392 CB ALA A 30 -2.324 -14.278 1.058 1.00 0.00 C ATOM 0 H ALA A 30 0.083 -14.071 1.004 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.549 -16.196 1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.366 -14.599 1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.081 -13.817 2.015 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.172 -13.554 0.257 1.00 0.00 H new ATOM 398 N ALA A 31 -1.297 -15.783 -1.616 1.00 0.00 N ATOM 399 CA ALA A 31 -1.526 -16.445 -2.890 1.00 0.00 C ATOM 400 C ALA A 31 -0.883 -17.830 -2.892 1.00 0.00 C ATOM 401 O ALA A 31 -1.544 -18.801 -3.257 1.00 0.00 O ATOM 402 CB ALA A 31 -0.971 -15.598 -4.037 1.00 0.00 C ATOM 0 H ALA A 31 -0.712 -14.951 -1.688 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.600 -16.561 -3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.150 -16.107 -4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.468 -14.628 -4.046 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.101 -15.455 -3.898 1.00 0.00 H new ATOM 408 N ALA A 32 0.390 -17.932 -2.492 1.00 0.00 N ATOM 409 CA ALA A 32 1.105 -19.192 -2.414 1.00 0.00 C ATOM 410 C ALA A 32 0.367 -20.165 -1.492 1.00 0.00 C ATOM 411 O ALA A 32 0.167 -21.325 -1.859 1.00 0.00 O ATOM 412 CB ALA A 32 2.552 -18.976 -1.952 1.00 0.00 C ATOM 0 H ALA A 32 0.951 -17.127 -2.212 1.00 0.00 H new ATOM 0 HA ALA A 32 1.143 -19.630 -3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.065 -19.936 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.067 -18.326 -2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.554 -18.512 -0.966 1.00 0.00 H new ATOM 418 N GLU A 33 -0.073 -19.676 -0.334 1.00 0.00 N ATOM 419 CA GLU A 33 -0.893 -20.384 0.623 1.00 0.00 C ATOM 420 C GLU A 33 -2.204 -20.838 -0.021 1.00 0.00 C ATOM 421 O GLU A 33 -2.574 -22.001 0.123 1.00 0.00 O ATOM 422 CB GLU A 33 -1.127 -19.469 1.837 1.00 0.00 C ATOM 423 CG GLU A 33 0.069 -19.487 2.804 1.00 0.00 C ATOM 424 CD GLU A 33 -0.243 -18.970 4.214 1.00 0.00 C ATOM 425 OE1 GLU A 33 -1.416 -18.708 4.571 1.00 0.00 O ATOM 426 OE2 GLU A 33 0.693 -18.972 5.051 1.00 0.00 O ATOM 0 H GLU A 33 0.149 -18.728 -0.031 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.386 -21.288 0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.303 -18.449 1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.026 -19.788 2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.443 -20.508 2.880 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.872 -18.884 2.380 1.00 0.00 H new ATOM 433 N ALA A 34 -2.890 -19.971 -0.770 1.00 0.00 N ATOM 434 CA ALA A 34 -4.142 -20.307 -1.436 1.00 0.00 C ATOM 435 C ALA A 34 -3.961 -21.442 -2.450 1.00 0.00 C ATOM 436 O ALA A 34 -4.910 -22.198 -2.665 1.00 0.00 O ATOM 437 CB ALA A 34 -4.765 -19.072 -2.097 1.00 0.00 C ATOM 0 H ALA A 34 -2.587 -19.010 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.830 -20.663 -0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.698 -19.353 -2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.966 -18.316 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.074 -18.668 -2.837 1.00 0.00 H new ATOM 443 N VAL A 35 -2.789 -21.597 -3.077 1.00 0.00 N ATOM 444 CA VAL A 35 -2.526 -22.742 -3.950 1.00 0.00 C ATOM 445 C VAL A 35 -2.487 -24.000 -3.083 1.00 0.00 C ATOM 446 O VAL A 35 -3.231 -24.948 -3.349 1.00 0.00 O ATOM 447 CB VAL A 35 -1.230 -22.552 -4.763 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.874 -23.761 -5.639 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.341 -21.330 -5.678 1.00 0.00 C ATOM 0 H VAL A 35 -2.010 -20.944 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 35 -3.322 -22.838 -4.688 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.442 -22.422 -4.021 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.049 -23.557 -6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.737 -24.640 -5.008 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.680 -23.946 -6.349 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.416 -21.213 -6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.173 -21.467 -6.368 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.513 -20.438 -5.075 1.00 0.00 H new ATOM 459 N ALA A 36 -1.659 -23.989 -2.034 1.00 0.00 N ATOM 460 CA ALA A 36 -1.458 -25.116 -1.130 1.00 0.00 C ATOM 461 C ALA A 36 -2.750 -25.518 -0.405 1.00 0.00 C ATOM 462 O ALA A 36 -2.947 -26.693 -0.096 1.00 0.00 O ATOM 463 CB ALA A 36 -0.355 -24.770 -0.124 1.00 0.00 C ATOM 0 H ALA A 36 -1.098 -23.174 -1.787 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.154 -25.977 -1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.203 -25.611 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 36 0.572 -24.562 -0.658 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.649 -23.891 0.450 1.00 0.00 H new ATOM 469 N ARG A 37 -3.661 -24.572 -0.153 1.00 0.00 N ATOM 470 CA ARG A 37 -4.983 -24.835 0.420 1.00 0.00 C ATOM 471 C ARG A 37 -5.884 -25.636 -0.532 1.00 0.00 C ATOM 472 O ARG A 37 -6.921 -26.129 -0.085 1.00 0.00 O ATOM 473 CB ARG A 37 -5.652 -23.508 0.827 1.00 0.00 C ATOM 474 CG ARG A 37 -4.969 -22.811 2.024 1.00 0.00 C ATOM 475 CD ARG A 37 -5.902 -22.636 3.229 1.00 0.00 C ATOM 476 NE ARG A 37 -6.315 -23.925 3.810 1.00 0.00 N ATOM 477 CZ ARG A 37 -7.346 -24.115 4.640 1.00 0.00 C ATOM 478 NH1 ARG A 37 -8.076 -23.093 5.077 1.00 0.00 N ATOM 479 NH2 ARG A 37 -7.631 -25.346 5.031 1.00 0.00 N ATOM 0 H ARG A 37 -3.496 -23.584 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.843 -25.452 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.647 -22.831 -0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.696 -23.699 1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.098 -23.393 2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.605 -21.833 1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.399 -22.041 3.991 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.787 -22.078 2.922 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.765 -24.746 3.557 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.853 -22.143 4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.859 -23.259 5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.068 -26.130 4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.414 -25.512 5.664 1.00 0.00 H new HETATM 493 N NH2 A 38 -5.537 -25.804 -1.805 1.00 0.00 N TER 496 NH2 A 38