USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 ASP N :NH3+ -175:sc= 1.5 (180deg=1.43) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0305) USER MOD Single : A 16 ASN : amide:sc= -0.0383 K(o=-0.038,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0562) USER MOD Single : A 27 ASN : amide:sc= -0.479 K(o=-0.48,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.171 23.718 2.887 1.00 0.00 N ATOM 2 CA ASP A 1 -5.768 24.342 1.691 1.00 0.00 C ATOM 3 C ASP A 1 -5.239 23.693 0.442 1.00 0.00 C ATOM 4 O ASP A 1 -4.381 22.861 0.607 1.00 0.00 O ATOM 5 CB ASP A 1 -5.446 25.833 1.636 1.00 0.00 C ATOM 6 CG ASP A 1 -3.971 26.048 1.265 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.114 25.228 1.677 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.687 27.022 0.529 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.608 24.118 3.742 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.336 22.691 2.862 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.148 23.904 2.902 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.848 24.206 1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.087 26.323 0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.656 26.293 2.602 1.00 0.00 H new ATOM 15 N VAL A 2 -5.643 24.035 -0.783 1.00 0.00 N ATOM 16 CA VAL A 2 -5.246 23.242 -1.959 1.00 0.00 C ATOM 17 C VAL A 2 -3.722 23.041 -2.046 1.00 0.00 C ATOM 18 O VAL A 2 -3.279 22.004 -2.527 1.00 0.00 O ATOM 19 CB VAL A 2 -5.891 23.796 -3.246 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.463 23.025 -4.502 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.423 23.699 -3.150 1.00 0.00 C ATOM 0 H VAL A 2 -6.234 24.840 -0.990 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.643 22.234 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.557 24.830 -3.334 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.947 23.458 -5.377 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.381 23.089 -4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.757 21.980 -4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.870 24.092 -4.063 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.714 22.656 -3.023 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.772 24.280 -2.296 1.00 0.00 H new ATOM 31 N ALA A 3 -2.914 23.965 -1.519 1.00 0.00 N ATOM 32 CA ALA A 3 -1.475 23.792 -1.429 1.00 0.00 C ATOM 33 C ALA A 3 -1.140 22.629 -0.492 1.00 0.00 C ATOM 34 O ALA A 3 -0.602 21.603 -0.924 1.00 0.00 O ATOM 35 CB ALA A 3 -0.815 25.091 -0.971 1.00 0.00 C ATOM 0 H ALA A 3 -3.247 24.853 -1.144 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.080 23.549 -2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.264 24.948 -0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.035 25.883 -1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.202 25.370 0.009 1.00 0.00 H new ATOM 41 N SER A 4 -1.458 22.785 0.795 1.00 0.00 N ATOM 42 CA SER A 4 -1.144 21.754 1.782 1.00 0.00 C ATOM 43 C SER A 4 -1.982 20.481 1.586 1.00 0.00 C ATOM 44 O SER A 4 -1.479 19.380 1.794 1.00 0.00 O ATOM 45 CB SER A 4 -1.275 22.309 3.195 1.00 0.00 C ATOM 46 OG SER A 4 -0.209 23.203 3.477 1.00 0.00 O ATOM 0 H SER A 4 -1.928 23.607 1.174 1.00 0.00 H new ATOM 0 HA SER A 4 -0.106 21.458 1.629 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.229 22.825 3.303 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.272 21.491 3.915 1.00 0.00 H new ATOM 0 HG SER A 4 -0.307 23.553 4.387 1.00 0.00 H new ATOM 52 N ASP A 5 -3.242 20.580 1.176 1.00 0.00 N ATOM 53 CA ASP A 5 -4.117 19.470 0.844 1.00 0.00 C ATOM 54 C ASP A 5 -3.578 18.656 -0.325 1.00 0.00 C ATOM 55 O ASP A 5 -3.667 17.424 -0.278 1.00 0.00 O ATOM 56 CB ASP A 5 -5.548 19.952 0.540 1.00 0.00 C ATOM 57 CG ASP A 5 -6.335 20.350 1.792 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.765 20.950 2.737 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.540 20.041 1.872 1.00 0.00 O ATOM 0 H ASP A 5 -3.700 21.484 1.062 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.150 18.823 1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.500 20.805 -0.136 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.086 19.161 0.018 1.00 0.00 H new ATOM 64 N ALA A 6 -3.011 19.300 -1.355 1.00 0.00 N ATOM 65 CA ALA A 6 -2.359 18.593 -2.452 1.00 0.00 C ATOM 66 C ALA A 6 -1.103 17.884 -1.942 1.00 0.00 C ATOM 67 O ALA A 6 -0.858 16.735 -2.318 1.00 0.00 O ATOM 68 CB ALA A 6 -2.007 19.534 -3.605 1.00 0.00 C ATOM 0 H ALA A 6 -2.994 20.316 -1.446 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.061 17.853 -2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.523 18.968 -4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.917 19.996 -3.989 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.330 20.310 -3.248 1.00 0.00 H new ATOM 74 N LYS A 7 -0.303 18.547 -1.092 1.00 0.00 N ATOM 75 CA LYS A 7 0.879 17.935 -0.479 1.00 0.00 C ATOM 76 C LYS A 7 0.456 16.676 0.252 1.00 0.00 C ATOM 77 O LYS A 7 0.917 15.592 -0.072 1.00 0.00 O ATOM 78 CB LYS A 7 1.586 18.902 0.482 1.00 0.00 C ATOM 79 CG LYS A 7 2.935 18.323 0.951 1.00 0.00 C ATOM 80 CD LYS A 7 3.686 19.246 1.921 1.00 0.00 C ATOM 81 CE LYS A 7 4.318 20.466 1.242 1.00 0.00 C ATOM 82 NZ LYS A 7 5.455 20.110 0.369 1.00 0.00 N ATOM 0 H LYS A 7 -0.459 19.516 -0.814 1.00 0.00 H new ATOM 0 HA LYS A 7 1.592 17.688 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.749 19.859 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.949 19.094 1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.762 17.362 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.563 18.133 0.081 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.996 19.587 2.693 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.467 18.674 2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.560 20.981 0.652 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.657 21.166 2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.918 20.978 0.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.139 19.540 0.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.110 19.562 -0.444 1.00 0.00 H new ATOM 96 N ALA A 8 -0.442 16.828 1.216 1.00 0.00 N ATOM 97 CA ALA A 8 -0.903 15.753 2.080 1.00 0.00 C ATOM 98 C ALA A 8 -1.494 14.599 1.275 1.00 0.00 C ATOM 99 O ALA A 8 -1.283 13.441 1.632 1.00 0.00 O ATOM 100 CB ALA A 8 -1.913 16.297 3.089 1.00 0.00 C ATOM 0 H ALA A 8 -0.880 17.726 1.423 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.045 15.355 2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.255 15.488 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.441 17.070 3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.765 16.723 2.558 1.00 0.00 H new ATOM 106 N ALA A 9 -2.220 14.878 0.190 1.00 0.00 N ATOM 107 CA ALA A 9 -2.724 13.852 -0.689 1.00 0.00 C ATOM 108 C ALA A 9 -1.584 13.057 -1.337 1.00 0.00 C ATOM 109 O ALA A 9 -1.694 11.843 -1.513 1.00 0.00 O ATOM 110 CB ALA A 9 -3.652 14.447 -1.748 1.00 0.00 C ATOM 0 H ALA A 9 -2.468 15.826 -0.093 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.305 13.156 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.019 13.653 -2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.496 14.935 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.104 15.178 -2.342 1.00 0.00 H new ATOM 116 N ALA A 10 -0.500 13.725 -1.737 1.00 0.00 N ATOM 117 CA ALA A 10 0.667 13.074 -2.313 1.00 0.00 C ATOM 118 C ALA A 10 1.475 12.340 -1.240 1.00 0.00 C ATOM 119 O ALA A 10 1.993 11.265 -1.524 1.00 0.00 O ATOM 120 CB ALA A 10 1.514 14.101 -3.067 1.00 0.00 C ATOM 0 H ALA A 10 -0.412 14.739 -1.668 1.00 0.00 H new ATOM 0 HA ALA A 10 0.337 12.319 -3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.386 13.608 -3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.920 14.547 -3.865 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.840 14.880 -2.378 1.00 0.00 H new ATOM 126 N GLU A 11 1.574 12.865 -0.017 1.00 0.00 N ATOM 127 CA GLU A 11 2.203 12.230 1.130 1.00 0.00 C ATOM 128 C GLU A 11 1.457 10.934 1.487 1.00 0.00 C ATOM 129 O GLU A 11 2.067 9.920 1.833 1.00 0.00 O ATOM 130 CB GLU A 11 2.176 13.209 2.317 1.00 0.00 C ATOM 131 CG GLU A 11 3.105 14.430 2.188 1.00 0.00 C ATOM 132 CD GLU A 11 4.585 14.078 2.331 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.992 13.571 3.404 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.357 14.290 1.372 1.00 0.00 O ATOM 0 H GLU A 11 1.199 13.787 0.205 1.00 0.00 H new ATOM 0 HA GLU A 11 3.236 11.976 0.893 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.154 13.564 2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.444 12.664 3.222 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.942 14.901 1.219 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.838 15.164 2.948 1.00 0.00 H new ATOM 141 N LEU A 12 0.125 10.950 1.392 1.00 0.00 N ATOM 142 CA LEU A 12 -0.744 9.804 1.574 1.00 0.00 C ATOM 143 C LEU A 12 -0.447 8.747 0.520 1.00 0.00 C ATOM 144 O LEU A 12 -0.122 7.621 0.880 1.00 0.00 O ATOM 145 CB LEU A 12 -2.206 10.264 1.604 1.00 0.00 C ATOM 146 CG LEU A 12 -3.225 9.127 1.804 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.406 9.619 2.647 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.763 8.626 0.460 1.00 0.00 C ATOM 0 H LEU A 12 -0.391 11.803 1.177 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.552 9.327 2.535 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.329 10.992 2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.432 10.778 0.670 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.712 8.311 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.120 8.807 2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.045 9.950 3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.894 10.451 2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.480 7.823 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.254 9.446 -0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.938 8.252 -0.146 1.00 0.00 H new ATOM 160 N VAL A 13 -0.529 9.093 -0.766 1.00 0.00 N ATOM 161 CA VAL A 13 -0.203 8.192 -1.867 1.00 0.00 C ATOM 162 C VAL A 13 1.237 7.669 -1.743 1.00 0.00 C ATOM 163 O VAL A 13 1.471 6.489 -2.007 1.00 0.00 O ATOM 164 CB VAL A 13 -0.517 8.866 -3.208 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.015 8.102 -4.429 1.00 0.00 C ATOM 166 CG2 VAL A 13 -2.037 9.044 -3.374 1.00 0.00 C ATOM 0 H VAL A 13 -0.828 10.019 -1.073 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.833 7.304 -1.818 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.006 9.828 -3.175 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.247 8.642 -5.339 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.099 8.014 -4.359 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.429 7.107 -4.457 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.245 9.524 -4.330 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.523 8.069 -3.344 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.421 9.666 -2.565 1.00 0.00 H new ATOM 176 N ALA A 14 2.190 8.495 -1.302 1.00 0.00 N ATOM 177 CA ALA A 14 3.580 8.110 -1.115 1.00 0.00 C ATOM 178 C ALA A 14 3.712 7.042 -0.036 1.00 0.00 C ATOM 179 O ALA A 14 4.375 6.032 -0.275 1.00 0.00 O ATOM 180 CB ALA A 14 4.437 9.326 -0.773 1.00 0.00 C ATOM 0 H ALA A 14 2.006 9.469 -1.062 1.00 0.00 H new ATOM 0 HA ALA A 14 3.939 7.689 -2.054 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.473 9.015 -0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.379 10.052 -1.584 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.072 9.781 0.147 1.00 0.00 H new ATOM 186 N ALA A 15 3.102 7.226 1.136 1.00 0.00 N ATOM 187 CA ALA A 15 3.076 6.203 2.169 1.00 0.00 C ATOM 188 C ALA A 15 2.352 4.958 1.656 1.00 0.00 C ATOM 189 O ALA A 15 2.793 3.826 1.849 1.00 0.00 O ATOM 190 CB ALA A 15 2.387 6.751 3.414 1.00 0.00 C ATOM 0 H ALA A 15 2.616 8.086 1.390 1.00 0.00 H new ATOM 0 HA ALA A 15 4.097 5.923 2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.368 5.983 4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.933 7.621 3.779 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.366 7.042 3.167 1.00 0.00 H new ATOM 196 N ASN A 16 1.241 5.171 0.955 1.00 0.00 N ATOM 197 CA ASN A 16 0.422 4.119 0.384 1.00 0.00 C ATOM 198 C ASN A 16 1.150 3.344 -0.709 1.00 0.00 C ATOM 199 O ASN A 16 0.719 2.241 -1.026 1.00 0.00 O ATOM 200 CB ASN A 16 -0.908 4.689 -0.122 1.00 0.00 C ATOM 201 CG ASN A 16 -1.896 4.974 1.001 1.00 0.00 C ATOM 202 OD1 ASN A 16 -1.663 4.682 2.176 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.051 5.508 0.671 1.00 0.00 N ATOM 0 H ASN A 16 0.881 6.107 0.767 1.00 0.00 H new ATOM 0 HA ASN A 16 0.210 3.403 1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.717 5.610 -0.673 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.356 3.985 -0.823 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.756 5.681 1.387 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.242 5.749 -0.302 1.00 0.00 H new ATOM 210 N ALA A 17 2.239 3.863 -1.281 1.00 0.00 N ATOM 211 CA ALA A 17 3.066 3.135 -2.235 1.00 0.00 C ATOM 212 C ALA A 17 3.695 1.944 -1.511 1.00 0.00 C ATOM 213 O ALA A 17 3.612 0.806 -1.977 1.00 0.00 O ATOM 214 CB ALA A 17 4.146 4.064 -2.801 1.00 0.00 C ATOM 0 H ALA A 17 2.571 4.809 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 17 2.463 2.776 -3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.761 3.515 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.673 4.907 -3.304 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.772 4.431 -1.988 1.00 0.00 H new ATOM 220 N LYS A 18 4.303 2.217 -0.353 1.00 0.00 N ATOM 221 CA LYS A 18 4.878 1.223 0.541 1.00 0.00 C ATOM 222 C LYS A 18 3.785 0.276 0.977 1.00 0.00 C ATOM 223 O LYS A 18 3.863 -0.913 0.703 1.00 0.00 O ATOM 224 CB LYS A 18 5.542 1.947 1.717 1.00 0.00 C ATOM 225 CG LYS A 18 6.404 1.066 2.629 1.00 0.00 C ATOM 226 CD LYS A 18 5.633 0.657 3.890 1.00 0.00 C ATOM 227 CE LYS A 18 6.475 -0.189 4.851 1.00 0.00 C ATOM 228 NZ LYS A 18 7.614 0.563 5.406 1.00 0.00 N ATOM 0 H LYS A 18 4.409 3.170 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 18 5.647 0.630 0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.164 2.750 1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.764 2.414 2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.719 0.175 2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.309 1.605 2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.290 1.553 4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.745 0.095 3.601 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.845 -0.544 5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.845 -1.070 4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.084 -0.008 6.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.291 0.778 4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.272 1.451 5.826 1.00 0.00 H new ATOM 242 N ALA A 19 2.753 0.807 1.628 1.00 0.00 N ATOM 243 CA ALA A 19 1.667 0.011 2.167 1.00 0.00 C ATOM 244 C ALA A 19 1.004 -0.895 1.121 1.00 0.00 C ATOM 245 O ALA A 19 0.622 -2.017 1.457 1.00 0.00 O ATOM 246 CB ALA A 19 0.617 0.900 2.824 1.00 0.00 C ATOM 0 H ALA A 19 2.651 1.808 1.794 1.00 0.00 H new ATOM 0 HA ALA A 19 2.115 -0.641 2.917 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.187 0.281 3.221 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.075 1.464 3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.212 1.591 2.085 1.00 0.00 H new ATOM 252 N ALA A 20 0.861 -0.430 -0.125 1.00 0.00 N ATOM 253 CA ALA A 20 0.354 -1.239 -1.219 1.00 0.00 C ATOM 254 C ALA A 20 1.353 -2.338 -1.552 1.00 0.00 C ATOM 255 O ALA A 20 0.952 -3.491 -1.586 1.00 0.00 O ATOM 256 CB ALA A 20 0.047 -0.390 -2.456 1.00 0.00 C ATOM 0 H ALA A 20 1.097 0.525 -0.396 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.584 -1.693 -0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.330 -1.031 -3.253 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.705 0.359 -2.206 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.957 0.108 -2.791 1.00 0.00 H new ATOM 262 N ALA A 21 2.637 -2.031 -1.766 1.00 0.00 N ATOM 263 CA ALA A 21 3.647 -3.049 -2.055 1.00 0.00 C ATOM 264 C ALA A 21 3.739 -4.089 -0.934 1.00 0.00 C ATOM 265 O ALA A 21 3.938 -5.280 -1.177 1.00 0.00 O ATOM 266 CB ALA A 21 5.003 -2.385 -2.303 1.00 0.00 C ATOM 0 H ALA A 21 3.001 -1.078 -1.744 1.00 0.00 H new ATOM 0 HA ALA A 21 3.346 -3.580 -2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.749 -3.150 -2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.926 -1.706 -3.152 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.302 -1.825 -1.417 1.00 0.00 H new ATOM 272 N GLU A 22 3.592 -3.658 0.311 1.00 0.00 N ATOM 273 CA GLU A 22 3.524 -4.496 1.486 1.00 0.00 C ATOM 274 C GLU A 22 2.339 -5.454 1.398 1.00 0.00 C ATOM 275 O GLU A 22 2.467 -6.634 1.739 1.00 0.00 O ATOM 276 CB GLU A 22 3.368 -3.622 2.729 1.00 0.00 C ATOM 277 CG GLU A 22 4.654 -3.002 3.271 1.00 0.00 C ATOM 278 CD GLU A 22 4.392 -2.548 4.702 1.00 0.00 C ATOM 279 OE1 GLU A 22 3.522 -1.674 4.930 1.00 0.00 O ATOM 280 OE2 GLU A 22 4.958 -3.169 5.625 1.00 0.00 O ATOM 0 H GLU A 22 3.514 -2.666 0.533 1.00 0.00 H new ATOM 0 HA GLU A 22 4.444 -5.077 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.668 -2.818 2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.916 -4.223 3.518 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.467 -3.727 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.960 -2.158 2.653 1.00 0.00 H new ATOM 287 N LEU A 23 1.177 -4.941 0.996 1.00 0.00 N ATOM 288 CA LEU A 23 -0.045 -5.692 0.839 1.00 0.00 C ATOM 289 C LEU A 23 0.052 -6.644 -0.353 1.00 0.00 C ATOM 290 O LEU A 23 -0.362 -7.788 -0.238 1.00 0.00 O ATOM 291 CB LEU A 23 -1.237 -4.728 0.777 1.00 0.00 C ATOM 292 CG LEU A 23 -2.593 -5.461 0.784 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.643 -4.660 1.559 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.100 -5.679 -0.641 1.00 0.00 C ATOM 0 H LEU A 23 1.068 -3.954 0.765 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.208 -6.333 1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.192 -4.046 1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.161 -4.120 -0.125 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.438 -6.425 1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.591 -5.198 1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.312 -4.527 2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.775 -3.684 1.091 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.058 -6.198 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.225 -4.715 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.379 -6.280 -1.196 1.00 0.00 H new ATOM 306 N VAL A 24 0.634 -6.228 -1.477 1.00 0.00 N ATOM 307 CA VAL A 24 0.905 -7.053 -2.653 1.00 0.00 C ATOM 308 C VAL A 24 1.834 -8.209 -2.264 1.00 0.00 C ATOM 309 O VAL A 24 1.627 -9.324 -2.743 1.00 0.00 O ATOM 310 CB VAL A 24 1.446 -6.177 -3.792 1.00 0.00 C ATOM 311 CG1 VAL A 24 1.911 -6.961 -5.029 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.374 -5.190 -4.278 1.00 0.00 C ATOM 0 H VAL A 24 0.943 -5.264 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.013 -7.505 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 24 2.307 -5.672 -3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.278 -6.265 -5.784 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.711 -7.645 -4.747 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.074 -7.529 -5.435 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.780 -4.580 -5.085 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.492 -5.743 -4.642 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.072 -4.545 -3.453 1.00 0.00 H new ATOM 322 N ALA A 25 2.807 -8.000 -1.373 1.00 0.00 N ATOM 323 CA ALA A 25 3.635 -9.079 -0.858 1.00 0.00 C ATOM 324 C ALA A 25 2.771 -10.050 -0.045 1.00 0.00 C ATOM 325 O ALA A 25 2.828 -11.259 -0.260 1.00 0.00 O ATOM 326 CB ALA A 25 4.793 -8.513 -0.034 1.00 0.00 C ATOM 0 H ALA A 25 3.037 -7.081 -0.994 1.00 0.00 H new ATOM 0 HA ALA A 25 4.072 -9.635 -1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.404 -9.332 0.345 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.404 -7.865 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.397 -7.938 0.803 1.00 0.00 H new ATOM 332 N ALA A 26 1.913 -9.541 0.845 1.00 0.00 N ATOM 333 CA ALA A 26 0.974 -10.367 1.596 1.00 0.00 C ATOM 334 C ALA A 26 -0.063 -11.057 0.697 1.00 0.00 C ATOM 335 O ALA A 26 -0.588 -12.108 1.064 1.00 0.00 O ATOM 336 CB ALA A 26 0.278 -9.523 2.661 1.00 0.00 C ATOM 0 H ALA A 26 1.853 -8.546 1.062 1.00 0.00 H new ATOM 0 HA ALA A 26 1.551 -11.160 2.072 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.422 -10.145 3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.022 -9.113 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.264 -8.707 2.182 1.00 0.00 H new ATOM 342 N ASN A 27 -0.356 -10.495 -0.474 1.00 0.00 N ATOM 343 CA ASN A 27 -1.225 -11.054 -1.503 1.00 0.00 C ATOM 344 C ASN A 27 -0.487 -12.176 -2.228 1.00 0.00 C ATOM 345 O ASN A 27 -1.089 -13.212 -2.509 1.00 0.00 O ATOM 346 CB ASN A 27 -1.661 -9.947 -2.482 1.00 0.00 C ATOM 347 CG ASN A 27 -2.808 -9.083 -1.969 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.361 -9.309 -0.896 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.212 -8.079 -2.726 1.00 0.00 N ATOM 0 H ASN A 27 0.028 -9.589 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.124 -11.468 -1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.805 -9.307 -2.696 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.959 -10.406 -3.425 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.985 -7.489 -2.420 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.751 -7.894 -3.617 1.00 0.00 H new ATOM 356 N ALA A 28 0.812 -12.012 -2.503 1.00 0.00 N ATOM 357 CA ALA A 28 1.649 -13.063 -3.071 1.00 0.00 C ATOM 358 C ALA A 28 1.692 -14.228 -2.084 1.00 0.00 C ATOM 359 O ALA A 28 1.520 -15.379 -2.490 1.00 0.00 O ATOM 360 CB ALA A 28 3.052 -12.535 -3.396 1.00 0.00 C ATOM 0 H ALA A 28 1.311 -11.138 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 28 1.226 -13.409 -4.014 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.655 -13.339 -3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.976 -11.721 -4.117 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.523 -12.169 -2.484 1.00 0.00 H new ATOM 366 N LYS A 29 1.852 -13.915 -0.791 1.00 0.00 N ATOM 367 CA LYS A 29 1.787 -14.873 0.303 1.00 0.00 C ATOM 368 C LYS A 29 0.450 -15.589 0.250 1.00 0.00 C ATOM 369 O LYS A 29 0.426 -16.804 0.189 1.00 0.00 O ATOM 370 CB LYS A 29 1.976 -14.167 1.647 1.00 0.00 C ATOM 371 CG LYS A 29 2.376 -15.132 2.770 1.00 0.00 C ATOM 372 CD LYS A 29 2.322 -14.392 4.112 1.00 0.00 C ATOM 373 CE LYS A 29 2.570 -15.317 5.302 1.00 0.00 C ATOM 374 NZ LYS A 29 3.987 -15.708 5.429 1.00 0.00 N ATOM 0 H LYS A 29 2.035 -12.962 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 29 2.590 -15.603 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.741 -13.398 1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.050 -13.661 1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.703 -15.989 2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.380 -15.518 2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.066 -13.596 4.114 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.347 -13.917 4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.251 -14.819 6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.958 -16.212 5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.102 -16.335 6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.288 -16.207 4.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.572 -14.858 5.558 1.00 0.00 H new ATOM 388 N ALA A 30 -0.660 -14.853 0.248 1.00 0.00 N ATOM 389 CA ALA A 30 -2.005 -15.395 0.221 1.00 0.00 C ATOM 390 C ALA A 30 -2.221 -16.363 -0.946 1.00 0.00 C ATOM 391 O ALA A 30 -2.881 -17.387 -0.770 1.00 0.00 O ATOM 392 CB ALA A 30 -3.032 -14.258 0.147 1.00 0.00 C ATOM 0 H ALA A 30 -0.641 -13.833 0.266 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.141 -15.958 1.144 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.038 -14.677 0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.925 -13.613 1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.864 -13.675 -0.758 1.00 0.00 H new ATOM 398 N ALA A 31 -1.689 -16.046 -2.132 1.00 0.00 N ATOM 399 CA ALA A 31 -1.730 -16.944 -3.278 1.00 0.00 C ATOM 400 C ALA A 31 -0.926 -18.207 -2.966 1.00 0.00 C ATOM 401 O ALA A 31 -1.434 -19.312 -3.120 1.00 0.00 O ATOM 402 CB ALA A 31 -1.191 -16.245 -4.532 1.00 0.00 C ATOM 0 H ALA A 31 -1.220 -15.160 -2.318 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.764 -17.226 -3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.230 -16.933 -5.377 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.800 -15.368 -4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.159 -15.937 -4.362 1.00 0.00 H new ATOM 408 N ALA A 32 0.317 -18.052 -2.509 1.00 0.00 N ATOM 409 CA ALA A 32 1.213 -19.142 -2.174 1.00 0.00 C ATOM 410 C ALA A 32 0.642 -20.049 -1.074 1.00 0.00 C ATOM 411 O ALA A 32 0.831 -21.265 -1.101 1.00 0.00 O ATOM 412 CB ALA A 32 2.565 -18.546 -1.767 1.00 0.00 C ATOM 0 H ALA A 32 0.734 -17.133 -2.360 1.00 0.00 H new ATOM 0 HA ALA A 32 1.338 -19.782 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.255 -19.350 -1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.973 -17.969 -2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.430 -17.894 -0.904 1.00 0.00 H new ATOM 418 N GLU A 33 -0.078 -19.467 -0.125 1.00 0.00 N ATOM 419 CA GLU A 33 -0.783 -20.127 0.951 1.00 0.00 C ATOM 420 C GLU A 33 -1.950 -20.930 0.382 1.00 0.00 C ATOM 421 O GLU A 33 -2.135 -22.080 0.775 1.00 0.00 O ATOM 422 CB GLU A 33 -1.228 -19.044 1.951 1.00 0.00 C ATOM 423 CG GLU A 33 -0.093 -18.601 2.890 1.00 0.00 C ATOM 424 CD GLU A 33 0.336 -19.697 3.866 1.00 0.00 C ATOM 425 OE1 GLU A 33 1.143 -20.581 3.498 1.00 0.00 O ATOM 426 OE2 GLU A 33 -0.095 -19.662 5.043 1.00 0.00 O ATOM 0 H GLU A 33 -0.189 -18.454 -0.089 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.147 -20.839 1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.598 -18.178 1.402 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.059 -19.424 2.546 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.767 -18.296 2.293 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.416 -17.726 3.454 1.00 0.00 H new ATOM 433 N ALA A 34 -2.706 -20.376 -0.572 1.00 0.00 N ATOM 434 CA ALA A 34 -3.755 -21.123 -1.252 1.00 0.00 C ATOM 435 C ALA A 34 -3.158 -22.288 -2.053 1.00 0.00 C ATOM 436 O ALA A 34 -3.737 -23.376 -2.045 1.00 0.00 O ATOM 437 CB ALA A 34 -4.587 -20.196 -2.142 1.00 0.00 C ATOM 0 H ALA A 34 -2.606 -19.411 -0.887 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.422 -21.547 -0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.365 -20.773 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.047 -19.420 -1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.942 -19.734 -2.889 1.00 0.00 H new ATOM 443 N VAL A 35 -2.002 -22.095 -2.700 1.00 0.00 N ATOM 444 CA VAL A 35 -1.285 -23.166 -3.387 1.00 0.00 C ATOM 445 C VAL A 35 -0.978 -24.274 -2.384 1.00 0.00 C ATOM 446 O VAL A 35 -1.414 -25.406 -2.596 1.00 0.00 O ATOM 447 CB VAL A 35 -0.035 -22.645 -4.131 1.00 0.00 C ATOM 448 CG1 VAL A 35 0.837 -23.776 -4.699 1.00 0.00 C ATOM 449 CG2 VAL A 35 -0.450 -21.756 -5.306 1.00 0.00 C ATOM 0 H VAL A 35 -1.540 -21.188 -2.759 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.916 -23.584 -4.172 1.00 0.00 H new ATOM 0 HB VAL A 35 0.543 -22.090 -3.392 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.700 -23.349 -5.210 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.178 -24.416 -3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.253 -24.366 -5.405 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.440 -21.396 -5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.063 -22.332 -5.999 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.023 -20.906 -4.935 1.00 0.00 H new