USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 358 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -162:sc= -0.65! USER MOD Single : A 13 GLN : amide:sc= -0.24 X(o=-0.24,f=-0.24) USER MOD Single : A 16 LYS NZ :NH3+ 162:sc= -0.0313 (180deg=-0.444) USER MOD Single : A 17 ASN : amide:sc= -2.8 K(o=-2.8,f=-6.1!) USER MOD Single : A 20 HIS : no HD1:sc= 0.281 K(o=0.28,f=-1.7!) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= -0.166 (180deg=-0.937) USER MOD Single : A 30 SER OG : rot -52:sc= 0.902 USER MOD Single : A 35 HIS : no HE2:sc= -3.29! C(o=-3.3!,f=-4.8!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 157:sc= -0.0965 (180deg=-0.736) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 -6.694 -0.396 30.677 1.00 0.00 N ATOM 22 CA VAL A 3 -7.776 0.403 31.265 1.00 0.00 C ATOM 23 C VAL A 3 -8.370 -0.305 32.479 1.00 0.00 C ATOM 24 O VAL A 3 -9.232 0.242 33.169 1.00 0.00 O ATOM 25 CB VAL A 3 -8.876 0.679 30.228 1.00 0.00 C ATOM 26 CG1 VAL A 3 -8.306 1.532 29.093 1.00 0.00 C ATOM 27 CG2 VAL A 3 -9.417 -0.637 29.648 1.00 0.00 C ATOM 0 HA VAL A 3 -7.353 1.355 31.586 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.691 1.209 30.720 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.086 1.728 28.358 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.942 2.477 29.496 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.483 1.000 28.616 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.195 -0.419 28.916 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.606 -1.182 29.165 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.834 -1.244 30.451 1.00 0.00 H new ATOM 37 N GLU A 4 -7.908 -1.525 32.734 1.00 0.00 N ATOM 38 CA GLU A 4 -8.408 -2.296 33.869 1.00 0.00 C ATOM 39 C GLU A 4 -8.078 -1.596 35.188 1.00 0.00 C ATOM 40 O GLU A 4 -8.874 -1.625 36.126 1.00 0.00 O ATOM 41 CB GLU A 4 -7.830 -3.721 33.865 1.00 0.00 C ATOM 42 CG GLU A 4 -8.431 -4.509 32.699 1.00 0.00 C ATOM 43 CD GLU A 4 -7.747 -5.866 32.581 1.00 0.00 C ATOM 44 OE1 GLU A 4 -6.731 -6.055 33.229 1.00 0.00 O ATOM 45 OE2 GLU A 4 -8.249 -6.698 31.844 1.00 0.00 O1- ATOM 0 H GLU A 4 -7.196 -1.998 32.177 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.492 -2.364 33.773 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.744 -3.685 33.773 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.054 -4.219 34.809 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.501 -4.644 32.854 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.311 -3.950 31.771 1.00 0.00 H new ATOM 52 N LYS A 5 -6.904 -0.967 35.259 1.00 0.00 N ATOM 53 CA LYS A 5 -6.499 -0.269 36.481 1.00 0.00 C ATOM 54 C LYS A 5 -6.569 -1.213 37.681 1.00 0.00 C ATOM 55 O LYS A 5 -6.946 -0.803 38.780 1.00 0.00 O ATOM 56 CB LYS A 5 -7.422 0.926 36.723 1.00 0.00 C ATOM 57 CG LYS A 5 -7.313 1.899 35.543 1.00 0.00 C ATOM 58 CD LYS A 5 -8.386 2.993 35.649 1.00 0.00 C ATOM 59 CE LYS A 5 -8.059 3.957 36.797 1.00 0.00 C ATOM 60 NZ LYS A 5 -8.996 5.113 36.752 1.00 0.00 N1+ ATOM 0 H LYS A 5 -6.226 -0.926 34.498 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.473 0.078 36.360 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.452 0.587 36.836 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.148 1.429 37.650 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.322 2.353 35.528 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.429 1.357 34.605 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.447 3.543 34.710 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.362 2.538 35.815 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.144 3.443 37.754 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.030 4.305 36.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.777 5.768 37.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.894 5.608 35.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.973 4.772 36.852 1.00 0.00 H new ATOM 74 N LEU A 6 -6.205 -2.476 37.467 1.00 0.00 N ATOM 75 CA LEU A 6 -6.235 -3.460 38.547 1.00 0.00 C ATOM 76 C LEU A 6 -5.259 -3.068 39.661 1.00 0.00 C ATOM 77 O LEU A 6 -5.565 -3.231 40.842 1.00 0.00 O ATOM 78 CB LEU A 6 -5.924 -4.877 38.018 1.00 0.00 C ATOM 79 CG LEU A 6 -5.955 -5.898 39.168 1.00 0.00 C ATOM 80 CD1 LEU A 6 -7.345 -5.922 39.823 1.00 0.00 C ATOM 81 CD2 LEU A 6 -5.629 -7.286 38.603 1.00 0.00 C ATOM 0 H LEU A 6 -5.890 -2.839 36.567 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.242 -3.474 38.963 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.652 -5.156 37.256 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.944 -4.887 37.541 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.220 -5.617 39.923 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.352 -6.649 40.635 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.578 -4.933 40.219 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.092 -6.201 39.080 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.648 -8.020 39.408 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.369 -7.555 37.849 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.638 -7.270 38.149 1.00 0.00 H new ATOM 93 N THR A 7 -4.087 -2.551 39.285 1.00 0.00 N ATOM 94 CA THR A 7 -3.089 -2.145 40.272 1.00 0.00 C ATOM 95 C THR A 7 -2.203 -1.030 39.722 1.00 0.00 C ATOM 96 O THR A 7 -1.973 -0.947 38.516 1.00 0.00 O ATOM 97 CB THR A 7 -2.226 -3.348 40.677 1.00 0.00 C ATOM 98 OG1 THR A 7 -1.305 -2.950 41.681 1.00 0.00 O ATOM 99 CG2 THR A 7 -1.462 -3.884 39.462 1.00 0.00 C ATOM 0 H THR A 7 -3.809 -2.405 38.314 1.00 0.00 H new ATOM 0 HA THR A 7 -3.612 -1.768 41.151 1.00 0.00 H new ATOM 0 HB THR A 7 -2.872 -4.137 41.063 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.577 -3.604 41.735 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.854 -4.737 39.762 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.171 -4.196 38.695 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.817 -3.101 39.063 1.00 0.00 H new ATOM 107 N ALA A 8 -1.714 -0.174 40.615 1.00 0.00 N ATOM 108 CA ALA A 8 -0.853 0.940 40.207 1.00 0.00 C ATOM 109 C ALA A 8 0.591 0.478 40.040 1.00 0.00 C ATOM 110 O ALA A 8 1.414 1.184 39.458 1.00 0.00 O ATOM 111 CB ALA A 8 -0.908 2.070 41.243 1.00 0.00 C ATOM 0 H ALA A 8 -1.895 -0.226 41.617 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.220 1.310 39.250 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.263 2.888 40.923 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.933 2.430 41.334 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.568 1.695 42.208 1.00 0.00 H new ATOM 117 N ASP A 9 0.896 -0.713 40.554 1.00 0.00 N ATOM 118 CA ASP A 9 2.251 -1.258 40.458 1.00 0.00 C ATOM 119 C ASP A 9 2.415 -2.060 39.171 1.00 0.00 C ATOM 120 O ASP A 9 3.440 -2.709 38.960 1.00 0.00 O ATOM 121 CB ASP A 9 2.542 -2.154 41.665 1.00 0.00 C ATOM 122 CG ASP A 9 1.631 -3.376 41.646 1.00 0.00 C ATOM 123 OD1 ASP A 9 0.864 -3.504 40.708 1.00 0.00 O ATOM 124 OD2 ASP A 9 1.711 -4.165 42.573 1.00 0.00 O1- ATOM 0 H ASP A 9 0.230 -1.315 41.038 1.00 0.00 H new ATOM 0 HA ASP A 9 2.957 -0.428 40.447 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.585 -2.469 41.650 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.392 -1.594 42.588 1.00 0.00 H new ATOM 129 N ALA A 10 1.401 -2.011 38.315 1.00 0.00 N ATOM 130 CA ALA A 10 1.449 -2.741 37.047 1.00 0.00 C ATOM 131 C ALA A 10 2.616 -2.249 36.188 1.00 0.00 C ATOM 132 O ALA A 10 3.257 -3.040 35.496 1.00 0.00 O ATOM 133 CB ALA A 10 0.125 -2.609 36.269 1.00 0.00 C ATOM 0 H ALA A 10 0.543 -1.481 38.470 1.00 0.00 H new ATOM 0 HA ALA A 10 1.599 -3.795 37.280 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.196 -3.163 35.333 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.691 -3.013 36.868 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.068 -1.558 36.055 1.00 0.00 H new ATOM 139 N GLU A 11 2.890 -0.945 36.233 1.00 0.00 N ATOM 140 CA GLU A 11 3.985 -0.384 35.447 1.00 0.00 C ATOM 141 C GLU A 11 5.323 -0.981 35.885 1.00 0.00 C ATOM 142 O GLU A 11 6.204 -1.211 35.058 1.00 0.00 O ATOM 143 CB GLU A 11 4.021 1.149 35.569 1.00 0.00 C ATOM 144 CG GLU A 11 2.816 1.744 34.838 1.00 0.00 C ATOM 145 CD GLU A 11 2.748 3.248 35.081 1.00 0.00 C ATOM 146 OE1 GLU A 11 3.473 3.722 35.941 1.00 0.00 O ATOM 147 OE2 GLU A 11 1.975 3.904 34.403 1.00 0.00 O1- ATOM 0 H GLU A 11 2.377 -0.267 36.797 1.00 0.00 H new ATOM 0 HA GLU A 11 3.813 -0.641 34.402 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.005 1.442 36.619 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.947 1.537 35.144 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.893 1.543 33.769 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.899 1.269 35.186 1.00 0.00 H new ATOM 154 N LEU A 12 5.470 -1.237 37.185 1.00 0.00 N ATOM 155 CA LEU A 12 6.708 -1.814 37.699 1.00 0.00 C ATOM 156 C LEU A 12 6.927 -3.214 37.122 1.00 0.00 C ATOM 157 O LEU A 12 8.060 -3.608 36.847 1.00 0.00 O ATOM 158 CB LEU A 12 6.705 -1.869 39.240 1.00 0.00 C ATOM 159 CG LEU A 12 6.810 -0.450 39.829 1.00 0.00 C ATOM 160 CD1 LEU A 12 6.570 -0.522 41.339 1.00 0.00 C ATOM 161 CD2 LEU A 12 8.207 0.151 39.553 1.00 0.00 C ATOM 0 H LEU A 12 4.757 -1.056 37.891 1.00 0.00 H new ATOM 0 HA LEU A 12 7.529 -1.169 37.385 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.791 -2.348 39.591 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.539 -2.477 39.590 1.00 0.00 H new ATOM 0 HG LEU A 12 6.062 0.189 39.360 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.642 0.478 41.767 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.577 -0.928 41.531 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.320 -1.167 41.796 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.262 1.154 39.977 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.971 -0.478 40.010 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.375 0.202 38.477 1.00 0.00 H new ATOM 173 N GLN A 13 5.840 -3.963 36.938 1.00 0.00 N ATOM 174 CA GLN A 13 5.946 -5.313 36.387 1.00 0.00 C ATOM 175 C GLN A 13 6.493 -5.269 34.961 1.00 0.00 C ATOM 176 O GLN A 13 7.265 -6.141 34.560 1.00 0.00 O ATOM 177 CB GLN A 13 4.585 -6.041 36.414 1.00 0.00 C ATOM 178 CG GLN A 13 4.187 -6.386 37.857 1.00 0.00 C ATOM 179 CD GLN A 13 5.178 -7.375 38.464 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.859 -7.057 39.439 1.00 0.00 O ATOM 181 NE2 GLN A 13 5.302 -8.565 37.942 1.00 0.00 N ATOM 0 H GLN A 13 4.890 -3.664 37.158 1.00 0.00 H new ATOM 0 HA GLN A 13 6.640 -5.872 37.014 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.820 -5.411 35.960 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.642 -6.952 35.819 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.156 -5.478 38.459 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.184 -6.812 37.872 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.738 -8.829 37.134 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.963 -9.231 38.342 1.00 0.00 H new ATOM 190 N ARG A 14 6.096 -4.255 34.192 1.00 0.00 N ATOM 191 CA ARG A 14 6.568 -4.131 32.814 1.00 0.00 C ATOM 192 C ARG A 14 8.090 -3.973 32.786 1.00 0.00 C ATOM 193 O ARG A 14 8.757 -4.517 31.905 1.00 0.00 O ATOM 194 CB ARG A 14 5.887 -2.950 32.093 1.00 0.00 C ATOM 195 CG ARG A 14 6.328 -2.921 30.626 1.00 0.00 C ATOM 196 CD ARG A 14 5.657 -1.744 29.915 1.00 0.00 C ATOM 197 NE ARG A 14 4.209 -1.915 29.916 1.00 0.00 N ATOM 198 CZ ARG A 14 3.604 -2.678 29.009 1.00 0.00 C ATOM 199 NH1 ARG A 14 2.307 -2.815 29.032 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 4.310 -3.288 28.096 1.00 0.00 N ATOM 0 H ARG A 14 5.459 -3.518 34.494 1.00 0.00 H new ATOM 0 HA ARG A 14 6.300 -5.044 32.282 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.803 -3.048 32.156 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.151 -2.012 32.581 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.412 -2.828 30.563 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.059 -3.857 30.136 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.921 -0.811 30.413 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.022 -1.673 28.890 1.00 0.00 H new ATOM 0 HE ARG A 14 3.649 -1.441 30.625 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.756 -2.337 29.745 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.844 -3.400 28.337 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.324 -3.179 28.078 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.848 -3.873 27.400 1.00 0.00 H new ATOM 214 N LEU A 15 8.637 -3.234 33.750 1.00 0.00 N ATOM 215 CA LEU A 15 10.085 -3.030 33.807 1.00 0.00 C ATOM 216 C LEU A 15 10.798 -4.369 34.016 1.00 0.00 C ATOM 217 O LEU A 15 11.859 -4.608 33.441 1.00 0.00 O ATOM 218 CB LEU A 15 10.462 -2.026 34.920 1.00 0.00 C ATOM 219 CG LEU A 15 11.985 -1.818 34.960 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.477 -1.235 33.624 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.321 -0.847 36.099 1.00 0.00 C ATOM 0 H LEU A 15 8.110 -2.773 34.492 1.00 0.00 H new ATOM 0 HA LEU A 15 10.410 -2.607 32.857 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.963 -1.073 34.744 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.113 -2.395 35.885 1.00 0.00 H new ATOM 0 HG LEU A 15 12.478 -2.776 35.126 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.557 -1.092 33.665 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.232 -1.923 32.815 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.991 -0.276 33.444 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.399 -0.691 36.138 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.823 0.106 35.923 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.980 -1.265 37.046 1.00 0.00 H new ATOM 233 N LYS A 16 10.211 -5.239 34.838 1.00 0.00 N ATOM 234 CA LYS A 16 10.806 -6.547 35.107 1.00 0.00 C ATOM 235 C LYS A 16 10.921 -7.363 33.818 1.00 0.00 C ATOM 236 O LYS A 16 11.892 -8.095 33.627 1.00 0.00 O ATOM 237 CB LYS A 16 9.996 -7.320 36.166 1.00 0.00 C ATOM 238 CG LYS A 16 10.671 -8.665 36.452 1.00 0.00 C ATOM 239 CD LYS A 16 9.895 -9.405 37.542 1.00 0.00 C ATOM 240 CE LYS A 16 10.532 -10.774 37.784 1.00 0.00 C ATOM 241 NZ LYS A 16 11.927 -10.592 38.277 1.00 0.00 N1+ ATOM 0 H LYS A 16 9.332 -5.064 35.325 1.00 0.00 H new ATOM 0 HA LYS A 16 11.808 -6.383 35.504 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.926 -6.735 37.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.978 -7.481 35.813 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.706 -9.267 35.544 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.702 -8.506 36.769 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.898 -8.823 38.464 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.853 -9.525 37.244 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.948 -11.335 38.513 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.534 -11.355 36.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.254 -11.472 38.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.550 -10.358 37.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.951 -9.819 38.973 1.00 0.00 H new ATOM 255 N ASN A 17 9.927 -7.242 32.937 1.00 0.00 N ATOM 256 CA ASN A 17 9.946 -7.989 31.679 1.00 0.00 C ATOM 257 C ASN A 17 10.871 -7.306 30.662 1.00 0.00 C ATOM 258 O ASN A 17 10.401 -6.762 29.662 1.00 0.00 O ATOM 259 CB ASN A 17 8.531 -8.068 31.093 1.00 0.00 C ATOM 260 CG ASN A 17 8.513 -9.042 29.919 1.00 0.00 C ATOM 261 OD1 ASN A 17 9.474 -9.110 29.152 1.00 0.00 O ATOM 262 ND2 ASN A 17 7.472 -9.809 29.737 1.00 0.00 N ATOM 0 H ASN A 17 9.111 -6.644 33.068 1.00 0.00 H new ATOM 0 HA ASN A 17 10.316 -8.993 31.884 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.828 -8.394 31.859 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.208 -7.080 30.763 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.453 -10.467 28.958 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.678 -9.750 30.374 1.00 0.00 H new ATOM 269 N GLU A 18 12.187 -7.330 30.913 1.00 0.00 N ATOM 270 CA GLU A 18 13.142 -6.703 30.003 1.00 0.00 C ATOM 271 C GLU A 18 13.137 -7.398 28.645 1.00 0.00 C ATOM 272 O GLU A 18 13.594 -6.837 27.650 1.00 0.00 O ATOM 273 CB GLU A 18 14.553 -6.770 30.596 1.00 0.00 C ATOM 274 CG GLU A 18 14.599 -5.989 31.910 1.00 0.00 C ATOM 275 CD GLU A 18 14.448 -4.498 31.636 1.00 0.00 C ATOM 276 OE1 GLU A 18 14.606 -4.106 30.492 1.00 0.00 O ATOM 277 OE2 GLU A 18 14.182 -3.767 32.576 1.00 0.00 O1- ATOM 0 H GLU A 18 12.607 -7.773 31.730 1.00 0.00 H new ATOM 0 HA GLU A 18 12.846 -5.663 29.869 1.00 0.00 H new ATOM 0 HB2 GLU A 18 14.836 -7.808 30.769 1.00 0.00 H new ATOM 0 HB3 GLU A 18 15.274 -6.356 29.891 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.802 -6.328 32.572 1.00 0.00 H new ATOM 0 HG3 GLU A 18 15.542 -6.179 32.423 1.00 0.00 H new ATOM 284 N ARG A 19 12.629 -8.627 28.613 1.00 0.00 N ATOM 285 CA ARG A 19 12.588 -9.389 27.369 1.00 0.00 C ATOM 286 C ARG A 19 11.789 -8.645 26.301 1.00 0.00 C ATOM 287 O ARG A 19 10.770 -8.021 26.592 1.00 0.00 O ATOM 288 CB ARG A 19 11.956 -10.762 27.613 1.00 0.00 C ATOM 289 CG ARG A 19 12.842 -11.571 28.560 1.00 0.00 C ATOM 290 CD ARG A 19 12.114 -12.853 28.970 1.00 0.00 C ATOM 291 NE ARG A 19 10.932 -12.531 29.760 1.00 0.00 N ATOM 292 CZ ARG A 19 10.096 -13.481 30.164 1.00 0.00 C ATOM 293 NH1 ARG A 19 9.043 -13.167 30.868 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 10.326 -14.727 29.855 1.00 0.00 N ATOM 0 H ARG A 19 12.244 -9.112 29.424 1.00 0.00 H new ATOM 0 HA ARG A 19 13.612 -9.516 27.017 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.960 -10.645 28.041 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.837 -11.292 26.668 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.785 -11.816 28.072 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.084 -10.979 29.443 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.825 -13.415 28.082 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.783 -13.491 29.547 1.00 0.00 H new ATOM 0 HE ARG A 19 10.744 -11.559 30.007 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.862 -12.192 31.108 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.401 -13.896 31.178 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.148 -14.972 29.303 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.684 -15.456 30.165 1.00 0.00 H new ATOM 308 N HIS A 20 12.272 -8.719 25.064 1.00 0.00 N ATOM 309 CA HIS A 20 11.613 -8.051 23.946 1.00 0.00 C ATOM 310 C HIS A 20 10.314 -8.761 23.577 1.00 0.00 C ATOM 311 O HIS A 20 9.535 -8.264 22.763 1.00 0.00 O ATOM 312 CB HIS A 20 12.544 -8.028 22.733 1.00 0.00 C ATOM 313 CG HIS A 20 12.787 -9.435 22.260 1.00 0.00 C ATOM 314 ND1 HIS A 20 13.674 -10.287 22.899 1.00 0.00 N ATOM 315 CD2 HIS A 20 12.265 -10.155 21.214 1.00 0.00 C ATOM 316 CE1 HIS A 20 13.661 -11.459 22.238 1.00 0.00 C ATOM 317 NE2 HIS A 20 12.818 -11.432 21.202 1.00 0.00 N ATOM 0 H HIS A 20 13.115 -9.234 24.811 1.00 0.00 H new ATOM 0 HA HIS A 20 11.378 -7.030 24.248 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.101 -7.435 21.933 1.00 0.00 H new ATOM 0 HB3 HIS A 20 13.489 -7.553 22.996 1.00 0.00 H new ATOM 0 HD2 HIS A 20 11.536 -9.786 20.508 1.00 0.00 H new ATOM 0 HE1 HIS A 20 14.259 -12.316 22.511 1.00 0.00 H new ATOM 0 HE2 HIS A 20 12.622 -12.186 20.543 1.00 0.00 H new ATOM 325 N GLU A 21 10.089 -9.926 24.174 1.00 0.00 N ATOM 326 CA GLU A 21 8.879 -10.695 23.886 1.00 0.00 C ATOM 327 C GLU A 21 7.632 -9.885 24.245 1.00 0.00 C ATOM 328 O GLU A 21 6.624 -9.946 23.538 1.00 0.00 O ATOM 329 CB GLU A 21 8.882 -12.042 24.635 1.00 0.00 C ATOM 330 CG GLU A 21 7.631 -12.841 24.257 1.00 0.00 C ATOM 331 CD GLU A 21 7.661 -14.206 24.934 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.615 -14.471 25.648 1.00 0.00 O ATOM 333 OE2 GLU A 21 6.729 -14.967 24.730 1.00 0.00 O1- ATOM 0 H GLU A 21 10.718 -10.356 24.852 1.00 0.00 H new ATOM 0 HA GLU A 21 8.862 -10.906 22.817 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.778 -12.609 24.382 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.906 -11.871 25.711 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.736 -12.296 24.558 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.581 -12.963 23.175 1.00 0.00 H new ATOM 340 N GLU A 22 7.694 -9.126 25.338 1.00 0.00 N ATOM 341 CA GLU A 22 6.550 -8.318 25.751 1.00 0.00 C ATOM 342 C GLU A 22 6.216 -7.284 24.673 1.00 0.00 C ATOM 343 O GLU A 22 5.044 -7.011 24.413 1.00 0.00 O ATOM 344 CB GLU A 22 6.817 -7.630 27.109 1.00 0.00 C ATOM 345 CG GLU A 22 5.595 -6.808 27.534 1.00 0.00 C ATOM 346 CD GLU A 22 4.389 -7.722 27.736 1.00 0.00 C ATOM 347 OE1 GLU A 22 4.596 -8.907 27.935 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.278 -7.223 27.688 1.00 0.00 O1- ATOM 0 H GLU A 22 8.511 -9.054 25.945 1.00 0.00 H new ATOM 0 HA GLU A 22 5.692 -8.978 25.877 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.042 -8.380 27.867 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.691 -6.983 27.032 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.812 -6.271 28.457 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.370 -6.059 26.775 1.00 0.00 H new ATOM 355 N ALA A 23 7.245 -6.709 24.047 1.00 0.00 N ATOM 356 CA ALA A 23 7.021 -5.710 23.003 1.00 0.00 C ATOM 357 C ALA A 23 6.243 -6.316 21.834 1.00 0.00 C ATOM 358 O ALA A 23 5.393 -5.654 21.239 1.00 0.00 O ATOM 359 CB ALA A 23 8.348 -5.109 22.504 1.00 0.00 C ATOM 0 H ALA A 23 8.225 -6.914 24.241 1.00 0.00 H new ATOM 0 HA ALA A 23 6.430 -4.905 23.440 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.144 -4.370 21.729 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.866 -4.630 23.335 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.975 -5.901 22.095 1.00 0.00 H new ATOM 365 N GLU A 24 6.531 -7.577 21.507 1.00 0.00 N ATOM 366 CA GLU A 24 5.835 -8.241 20.406 1.00 0.00 C ATOM 367 C GLU A 24 4.347 -8.383 20.719 1.00 0.00 C ATOM 368 O GLU A 24 3.506 -8.263 19.827 1.00 0.00 O ATOM 369 CB GLU A 24 6.453 -9.618 20.099 1.00 0.00 C ATOM 370 CG GLU A 24 7.842 -9.440 19.476 1.00 0.00 C ATOM 371 CD GLU A 24 7.714 -8.858 18.072 1.00 0.00 C ATOM 372 OE1 GLU A 24 6.620 -8.895 17.535 1.00 0.00 O ATOM 373 OE2 GLU A 24 8.713 -8.382 17.556 1.00 0.00 O1- ATOM 0 H GLU A 24 7.229 -8.150 21.980 1.00 0.00 H new ATOM 0 HA GLU A 24 5.948 -7.618 19.519 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.528 -10.205 21.015 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.808 -10.172 19.417 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.447 -8.780 20.098 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.357 -10.400 19.435 1.00 0.00 H new ATOM 380 N LEU A 25 4.021 -8.639 21.986 1.00 0.00 N ATOM 381 CA LEU A 25 2.621 -8.789 22.383 1.00 0.00 C ATOM 382 C LEU A 25 1.854 -7.491 22.130 1.00 0.00 C ATOM 383 O LEU A 25 0.702 -7.523 21.693 1.00 0.00 O ATOM 384 CB LEU A 25 2.506 -9.217 23.864 1.00 0.00 C ATOM 385 CG LEU A 25 1.029 -9.367 24.265 1.00 0.00 C ATOM 386 CD1 LEU A 25 0.347 -10.439 23.401 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.958 -9.774 25.742 1.00 0.00 C ATOM 0 H LEU A 25 4.695 -8.745 22.744 1.00 0.00 H new ATOM 0 HA LEU A 25 2.176 -9.577 21.775 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.029 -10.161 24.018 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.989 -8.477 24.502 1.00 0.00 H new ATOM 0 HG LEU A 25 0.514 -8.419 24.112 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.698 -10.534 23.696 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.403 -10.150 22.351 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.852 -11.395 23.541 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.085 -9.884 26.039 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.477 -10.722 25.884 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.431 -9.006 26.354 1.00 0.00 H new ATOM 399 N GLU A 26 2.495 -6.349 22.390 1.00 0.00 N ATOM 400 CA GLU A 26 1.849 -5.050 22.167 1.00 0.00 C ATOM 401 C GLU A 26 2.043 -4.604 20.721 1.00 0.00 C ATOM 402 O GLU A 26 1.340 -3.718 20.234 1.00 0.00 O ATOM 403 CB GLU A 26 2.404 -3.977 23.119 1.00 0.00 C ATOM 404 CG GLU A 26 1.884 -4.212 24.546 1.00 0.00 C ATOM 405 CD GLU A 26 2.606 -3.287 25.519 1.00 0.00 C ATOM 406 OE1 GLU A 26 3.621 -2.730 25.134 1.00 0.00 O ATOM 407 OE2 GLU A 26 2.135 -3.151 26.637 1.00 0.00 O1- ATOM 0 H GLU A 26 3.448 -6.295 22.750 1.00 0.00 H new ATOM 0 HA GLU A 26 0.785 -5.170 22.370 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.494 -4.003 23.112 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.107 -2.986 22.775 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.810 -4.030 24.586 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.042 -5.251 24.834 1.00 0.00 H new ATOM 414 N ARG A 27 3.001 -5.225 20.040 1.00 0.00 N ATOM 415 CA ARG A 27 3.277 -4.881 18.646 1.00 0.00 C ATOM 416 C ARG A 27 2.048 -5.154 17.775 1.00 0.00 C ATOM 417 O ARG A 27 1.758 -4.394 16.851 1.00 0.00 O ATOM 418 CB ARG A 27 4.502 -5.650 18.113 1.00 0.00 C ATOM 419 CG ARG A 27 4.818 -5.188 16.686 1.00 0.00 C ATOM 420 CD ARG A 27 6.035 -5.948 16.161 1.00 0.00 C ATOM 421 NE ARG A 27 7.213 -5.635 16.965 1.00 0.00 N ATOM 422 CZ ARG A 27 7.924 -4.535 16.743 1.00 0.00 C ATOM 423 NH1 ARG A 27 8.972 -4.277 17.476 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 7.577 -3.714 15.789 1.00 0.00 N ATOM 0 H ARG A 27 3.594 -5.961 20.423 1.00 0.00 H new ATOM 0 HA ARG A 27 3.507 -3.816 18.601 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.362 -5.478 18.760 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.304 -6.722 18.124 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.960 -5.363 16.038 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.013 -4.116 16.675 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.842 -7.020 16.188 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.216 -5.683 15.119 1.00 0.00 H new ATOM 0 HE ARG A 27 7.495 -6.272 17.710 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.245 -4.920 18.219 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.518 -3.432 17.306 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.760 -3.917 15.214 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.123 -2.870 15.619 1.00 0.00 H new ATOM 438 N LEU A 28 1.327 -6.236 18.065 1.00 0.00 N ATOM 439 CA LEU A 28 0.138 -6.569 17.285 1.00 0.00 C ATOM 440 C LEU A 28 -0.913 -5.464 17.414 1.00 0.00 C ATOM 441 O LEU A 28 -1.584 -5.125 16.440 1.00 0.00 O ATOM 442 CB LEU A 28 -0.446 -7.936 17.712 1.00 0.00 C ATOM 443 CG LEU A 28 -1.698 -8.267 16.884 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.344 -8.343 15.389 1.00 0.00 C ATOM 445 CD2 LEU A 28 -2.255 -9.617 17.348 1.00 0.00 C ATOM 0 H LEU A 28 1.541 -6.887 18.821 1.00 0.00 H new ATOM 0 HA LEU A 28 0.431 -6.646 16.238 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.303 -8.716 17.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.698 -7.915 18.772 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.443 -7.485 17.027 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.240 -8.578 14.814 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.944 -7.384 15.061 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.597 -9.121 15.231 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.144 -9.863 16.767 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.501 -10.391 17.203 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.516 -9.559 18.405 1.00 0.00 H new ATOM 457 N LYS A 29 -1.054 -4.902 18.614 1.00 0.00 N ATOM 458 CA LYS A 29 -2.030 -3.835 18.831 1.00 0.00 C ATOM 459 C LYS A 29 -1.691 -2.604 17.989 1.00 0.00 C ATOM 460 O LYS A 29 -2.587 -1.924 17.488 1.00 0.00 O ATOM 461 CB LYS A 29 -2.123 -3.453 20.320 1.00 0.00 C ATOM 462 CG LYS A 29 -2.829 -4.575 21.094 1.00 0.00 C ATOM 463 CD LYS A 29 -2.694 -4.356 22.610 1.00 0.00 C ATOM 464 CE LYS A 29 -3.578 -3.190 23.069 1.00 0.00 C ATOM 465 NZ LYS A 29 -5.000 -3.481 22.732 1.00 0.00 N1+ ATOM 0 H LYS A 29 -0.514 -5.163 19.439 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.002 -4.214 18.517 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.125 -3.288 20.727 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.672 -2.518 20.433 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.883 -4.607 20.818 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.399 -5.539 20.821 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.978 -5.265 23.141 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.653 -4.151 22.862 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.471 -3.040 24.143 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.260 -2.266 22.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.624 -2.980 23.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.199 -3.162 21.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.171 -4.505 22.801 1.00 0.00 H new ATOM 479 N SER A 30 -0.399 -2.313 17.837 1.00 0.00 N ATOM 480 CA SER A 30 0.022 -1.154 17.055 1.00 0.00 C ATOM 481 C SER A 30 -0.392 -1.309 15.594 1.00 0.00 C ATOM 482 O SER A 30 -0.501 -0.326 14.863 1.00 0.00 O ATOM 483 CB SER A 30 1.539 -0.980 17.141 1.00 0.00 C ATOM 484 OG SER A 30 2.177 -2.094 16.533 1.00 0.00 O ATOM 0 H SER A 30 0.364 -2.857 18.240 1.00 0.00 H new ATOM 0 HA SER A 30 -0.466 -0.271 17.468 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.839 -0.058 16.642 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.848 -0.894 18.183 1.00 0.00 H new ATOM 0 HG SER A 30 1.825 -2.923 16.918 1.00 0.00 H new ATOM 490 N GLU A 31 -0.624 -2.549 15.176 1.00 0.00 N ATOM 491 CA GLU A 31 -1.029 -2.814 13.796 1.00 0.00 C ATOM 492 C GLU A 31 -2.362 -2.124 13.493 1.00 0.00 C ATOM 493 O GLU A 31 -2.564 -1.610 12.394 1.00 0.00 O ATOM 494 CB GLU A 31 -1.135 -4.324 13.522 1.00 0.00 C ATOM 495 CG GLU A 31 -1.488 -4.555 12.051 1.00 0.00 C ATOM 496 CD GLU A 31 -1.527 -6.051 11.755 1.00 0.00 C ATOM 497 OE1 GLU A 31 -1.288 -6.822 12.669 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.796 -6.403 10.617 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.541 -3.379 15.763 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.261 -2.408 13.138 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.191 -4.814 13.761 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.897 -4.768 14.163 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.455 -4.105 11.825 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.753 -4.068 11.411 1.00 0.00 H new ATOM 505 N ALA A 32 -3.269 -2.118 14.469 1.00 0.00 N ATOM 506 CA ALA A 32 -4.577 -1.488 14.281 1.00 0.00 C ATOM 507 C ALA A 32 -4.431 0.012 14.002 1.00 0.00 C ATOM 508 O ALA A 32 -5.198 0.581 13.224 1.00 0.00 O ATOM 509 CB ALA A 32 -5.481 -1.706 15.511 1.00 0.00 C ATOM 0 H ALA A 32 -3.126 -2.537 15.388 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.044 -1.961 13.417 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.446 -1.227 15.343 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.629 -2.774 15.669 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.008 -1.271 16.392 1.00 0.00 H new ATOM 515 N ALA A 33 -3.454 0.658 14.651 1.00 0.00 N ATOM 516 CA ALA A 33 -3.235 2.101 14.475 1.00 0.00 C ATOM 517 C ALA A 33 -2.182 2.389 13.406 1.00 0.00 C ATOM 518 O ALA A 33 -1.592 3.469 13.389 1.00 0.00 O ATOM 519 CB ALA A 33 -2.795 2.735 15.798 1.00 0.00 C ATOM 0 H ALA A 33 -2.806 0.209 15.299 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.181 2.534 14.150 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.636 3.804 15.654 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.569 2.581 16.550 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.867 2.272 16.132 1.00 0.00 H new ATOM 525 N ASP A 34 -1.949 1.431 12.514 1.00 0.00 N ATOM 526 CA ASP A 34 -0.963 1.619 11.453 1.00 0.00 C ATOM 527 C ASP A 34 -1.589 2.379 10.293 1.00 0.00 C ATOM 528 O ASP A 34 -0.962 2.585 9.253 1.00 0.00 O ATOM 529 CB ASP A 34 -0.431 0.270 10.965 1.00 0.00 C ATOM 530 CG ASP A 34 -1.534 -0.513 10.262 1.00 0.00 C ATOM 531 OD1 ASP A 34 -2.641 -0.006 10.187 1.00 0.00 O ATOM 532 OD2 ASP A 34 -1.255 -1.611 9.806 1.00 0.00 O1- ATOM 0 H ASP A 34 -2.422 0.527 12.503 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.129 2.196 11.854 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.404 0.427 10.282 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.050 -0.305 11.809 1.00 0.00 H new ATOM 537 N HIS A 35 -2.828 2.810 10.497 1.00 0.00 N ATOM 538 CA HIS A 35 -3.558 3.575 9.488 1.00 0.00 C ATOM 539 C HIS A 35 -3.455 5.053 9.831 1.00 0.00 C ATOM 540 O HIS A 35 -4.307 5.854 9.447 1.00 0.00 O ATOM 541 CB HIS A 35 -5.030 3.150 9.451 1.00 0.00 C ATOM 542 CG HIS A 35 -5.133 1.735 8.951 1.00 0.00 C ATOM 543 ND1 HIS A 35 -4.938 0.643 9.780 1.00 0.00 N ATOM 544 CD2 HIS A 35 -5.412 1.219 7.711 1.00 0.00 C ATOM 545 CE1 HIS A 35 -5.099 -0.466 9.036 1.00 0.00 C ATOM 546 NE2 HIS A 35 -5.389 -0.172 7.766 1.00 0.00 N ATOM 0 H HIS A 35 -3.352 2.643 11.356 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.125 3.386 8.506 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.467 3.227 10.447 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.596 3.818 8.802 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.713 0.674 10.774 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.618 1.803 6.826 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.005 -1.471 9.419 1.00 0.00 H new ATOM 554 N ASP A 36 -2.406 5.385 10.585 1.00 0.00 N ATOM 555 CA ASP A 36 -2.166 6.762 11.025 1.00 0.00 C ATOM 556 C ASP A 36 -3.320 7.237 11.905 1.00 0.00 C ATOM 557 O ASP A 36 -3.713 8.402 11.851 1.00 0.00 O ATOM 558 CB ASP A 36 -2.024 7.695 9.816 1.00 0.00 C ATOM 559 CG ASP A 36 -0.873 7.229 8.932 1.00 0.00 C ATOM 560 OD1 ASP A 36 0.183 6.942 9.472 1.00 0.00 O ATOM 561 OD2 ASP A 36 -1.062 7.168 7.728 1.00 0.00 O1- ATOM 0 H ASP A 36 -1.706 4.716 10.905 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.240 6.785 11.599 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.952 7.706 9.244 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.845 8.716 10.153 1.00 0.00 H new ATOM 566 N LYS A 37 -3.860 6.322 12.711 1.00 0.00 N ATOM 567 CA LYS A 37 -4.975 6.667 13.597 1.00 0.00 C ATOM 568 C LYS A 37 -4.554 7.719 14.629 1.00 0.00 C ATOM 569 O LYS A 37 -5.333 8.616 14.954 1.00 0.00 O ATOM 570 CB LYS A 37 -5.525 5.416 14.310 1.00 0.00 C ATOM 571 CG LYS A 37 -6.243 4.497 13.307 1.00 0.00 C ATOM 572 CD LYS A 37 -7.678 4.984 13.052 1.00 0.00 C ATOM 573 CE LYS A 37 -8.411 3.964 12.180 1.00 0.00 C ATOM 574 NZ LYS A 37 -9.809 4.425 11.944 1.00 0.00 N1+ ATOM 0 H LYS A 37 -3.551 5.352 12.770 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.767 7.088 12.977 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.709 4.875 14.789 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.216 5.714 15.099 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.690 4.473 12.368 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.263 3.477 13.691 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.203 5.115 13.998 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.662 5.956 12.559 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.892 3.842 11.229 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.416 2.989 12.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.308 3.731 11.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.302 4.520 12.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.794 5.346 11.461 1.00 0.00 H new ATOM 588 N LYS A 38 -3.330 7.611 15.146 1.00 0.00 N ATOM 589 CA LYS A 38 -2.848 8.568 16.138 1.00 0.00 C ATOM 590 C LYS A 38 -2.784 9.977 15.543 1.00 0.00 C ATOM 591 O LYS A 38 -3.071 10.956 16.231 1.00 0.00 O ATOM 592 CB LYS A 38 -1.464 8.153 16.678 1.00 0.00 C ATOM 593 CG LYS A 38 -1.587 6.885 17.547 1.00 0.00 C ATOM 594 CD LYS A 38 -1.993 7.251 18.981 1.00 0.00 C ATOM 595 CE LYS A 38 -2.003 5.988 19.844 1.00 0.00 C ATOM 596 NZ LYS A 38 -0.627 5.418 19.907 1.00 0.00 N1+ ATOM 0 H LYS A 38 -2.663 6.880 14.898 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.553 8.573 16.969 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.782 7.968 15.848 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.037 8.965 17.266 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.327 6.211 17.114 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.637 6.351 17.557 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.296 7.981 19.393 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.979 7.715 18.984 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.357 6.223 20.848 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.693 5.255 19.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.534 4.829 20.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.453 4.836 19.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.068 6.191 19.943 1.00 0.00 H new ATOM 610 N GLU A 39 -2.406 10.078 14.269 1.00 0.00 N ATOM 611 CA GLU A 39 -2.317 11.382 13.618 1.00 0.00 C ATOM 612 C GLU A 39 -3.689 12.054 13.568 1.00 0.00 C ATOM 613 O GLU A 39 -3.793 13.273 13.704 1.00 0.00 O ATOM 614 CB GLU A 39 -1.734 11.255 12.201 1.00 0.00 C ATOM 615 CG GLU A 39 -0.254 10.876 12.295 1.00 0.00 C ATOM 616 CD GLU A 39 0.314 10.643 10.898 1.00 0.00 C ATOM 617 OE1 GLU A 39 -0.464 10.612 9.960 1.00 0.00 O ATOM 618 OE2 GLU A 39 1.521 10.499 10.788 1.00 0.00 O1- ATOM 0 H GLU A 39 -2.160 9.285 13.676 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.644 12.004 14.208 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.280 10.498 11.637 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.847 12.196 11.663 1.00 0.00 H new ATOM 0 HG2 GLU A 39 0.302 11.669 12.795 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.138 9.976 12.899 1.00 0.00 H new ATOM 625 N ALA A 40 -4.739 11.258 13.374 1.00 0.00 N ATOM 626 CA ALA A 40 -6.093 11.807 13.312 1.00 0.00 C ATOM 627 C ALA A 40 -6.460 12.475 14.635 1.00 0.00 C ATOM 628 O ALA A 40 -7.295 13.379 14.672 1.00 0.00 O ATOM 629 CB ALA A 40 -7.120 10.712 12.981 1.00 0.00 C ATOM 0 H ALA A 40 -4.681 10.246 13.259 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.113 12.552 12.517 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.118 11.149 12.941 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.880 10.268 12.015 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.092 9.942 13.752 1.00 0.00 H new ATOM 635 N GLU A 41 -5.830 12.029 15.720 1.00 0.00 N ATOM 636 CA GLU A 41 -6.106 12.603 17.035 1.00 0.00 C ATOM 637 C GLU A 41 -5.734 14.086 17.059 1.00 0.00 C ATOM 638 O GLU A 41 -6.432 14.895 17.670 1.00 0.00 O ATOM 639 CB GLU A 41 -5.362 11.839 18.148 1.00 0.00 C ATOM 640 CG GLU A 41 -5.730 12.434 19.510 1.00 0.00 C ATOM 641 CD GLU A 41 -5.057 11.638 20.623 1.00 0.00 C ATOM 642 OE1 GLU A 41 -4.358 10.689 20.308 1.00 0.00 O ATOM 643 OE2 GLU A 41 -5.250 11.990 21.776 1.00 0.00 O1- ATOM 0 H GLU A 41 -5.135 11.283 15.716 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.175 12.508 17.225 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -5.627 10.782 18.118 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.285 11.903 17.990 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.418 13.477 19.557 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.812 12.419 19.643 1.00 0.00 H new ATOM 650 N ARG A 42 -4.637 14.444 16.394 1.00 0.00 N ATOM 651 CA ARG A 42 -4.204 15.838 16.359 1.00 0.00 C ATOM 652 C ARG A 42 -5.252 16.711 15.667 1.00 0.00 C ATOM 653 O ARG A 42 -5.470 17.857 16.058 1.00 0.00 O ATOM 654 CB ARG A 42 -2.845 15.978 15.651 1.00 0.00 C ATOM 655 CG ARG A 42 -1.752 15.358 16.525 1.00 0.00 C ATOM 656 CD ARG A 42 -0.402 15.481 15.817 1.00 0.00 C ATOM 657 NE ARG A 42 0.654 14.902 16.639 1.00 0.00 N ATOM 658 CZ ARG A 42 1.919 14.904 16.234 1.00 0.00 C ATOM 659 NH1 ARG A 42 2.846 14.380 16.987 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 2.234 15.428 15.081 1.00 0.00 N ATOM 0 H ARG A 42 -4.039 13.798 15.879 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.090 16.177 17.388 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.875 15.483 14.681 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.625 17.029 15.466 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.715 15.861 17.491 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.978 14.310 16.720 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.441 14.974 14.853 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.183 16.530 15.617 1.00 0.00 H new ATOM 0 HE ARG A 42 0.417 14.488 17.541 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.600 13.968 17.887 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.817 14.382 16.676 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.509 15.836 14.491 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.205 15.430 14.770 1.00 0.00 H new ATOM 674 N LYS A 43 -5.900 16.166 14.636 1.00 0.00 N ATOM 675 CA LYS A 43 -6.917 16.912 13.902 1.00 0.00 C ATOM 676 C LYS A 43 -8.169 17.091 14.758 1.00 0.00 C ATOM 677 O LYS A 43 -8.989 17.972 14.496 1.00 0.00 O ATOM 678 CB LYS A 43 -7.292 16.169 12.612 1.00 0.00 C ATOM 679 CG LYS A 43 -6.063 15.979 11.706 1.00 0.00 C ATOM 680 CD LYS A 43 -5.607 17.315 11.107 1.00 0.00 C ATOM 681 CE LYS A 43 -4.538 17.054 10.043 1.00 0.00 C ATOM 682 NZ LYS A 43 -4.090 18.351 9.460 1.00 0.00 N1+ ATOM 0 H LYS A 43 -5.739 15.219 14.294 1.00 0.00 H new ATOM 0 HA LYS A 43 -6.508 17.891 13.653 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -7.719 15.197 12.859 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -8.060 16.728 12.077 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.249 15.538 12.280 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.303 15.280 10.904 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.456 17.837 10.666 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.208 17.960 11.890 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.691 16.530 10.485 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.939 16.410 9.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.364 18.174 8.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.901 18.835 9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.692 18.950 10.211 1.00 0.00 H new ATOM 696 N ALA A 44 -8.316 16.249 15.776 1.00 0.00 N ATOM 697 CA ALA A 44 -9.484 16.328 16.656 1.00 0.00 C ATOM 698 C ALA A 44 -9.527 17.678 17.367 1.00 0.00 C ATOM 699 O ALA A 44 -10.592 18.135 17.783 1.00 0.00 O ATOM 700 CB ALA A 44 -9.472 15.196 17.695 1.00 0.00 C ATOM 0 H ALA A 44 -7.652 15.512 16.013 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.374 16.221 16.036 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.351 15.280 18.335 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.485 14.233 17.184 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.571 15.271 18.304 1.00 0.00 H new ATOM 706 N LEU A 45 -8.366 18.314 17.507 1.00 0.00 N ATOM 707 CA LEU A 45 -8.296 19.613 18.171 1.00 0.00 C ATOM 708 C LEU A 45 -9.119 20.648 17.403 1.00 0.00 C ATOM 709 O LEU A 45 -9.785 21.490 18.007 1.00 0.00 O ATOM 710 CB LEU A 45 -6.832 20.082 18.329 1.00 0.00 C ATOM 711 CG LEU A 45 -6.780 21.450 19.027 1.00 0.00 C ATOM 712 CD1 LEU A 45 -7.405 21.358 20.430 1.00 0.00 C ATOM 713 CD2 LEU A 45 -5.315 21.888 19.146 1.00 0.00 C ATOM 0 H LEU A 45 -7.471 17.956 17.174 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.718 19.507 19.170 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.269 19.350 18.908 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.357 20.148 17.350 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.343 22.177 18.442 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.361 22.334 20.913 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.445 21.041 20.345 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.853 20.633 21.028 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.264 22.858 19.640 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.762 21.153 19.731 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.876 21.964 18.151 1.00 0.00 H new ATOM 725 N GLU A 46 -9.076 20.585 16.072 1.00 0.00 N ATOM 726 CA GLU A 46 -9.832 21.532 15.254 1.00 0.00 C ATOM 727 C GLU A 46 -11.332 21.387 15.518 1.00 0.00 C ATOM 728 O GLU A 46 -12.058 22.381 15.551 1.00 0.00 O ATOM 729 CB GLU A 46 -9.526 21.346 13.755 1.00 0.00 C ATOM 730 CG GLU A 46 -10.289 22.396 12.942 1.00 0.00 C ATOM 731 CD GLU A 46 -9.933 22.272 11.465 1.00 0.00 C ATOM 732 OE1 GLU A 46 -9.134 21.410 11.139 1.00 0.00 O ATOM 733 OE2 GLU A 46 -10.466 23.040 10.682 1.00 0.00 O1- ATOM 0 H GLU A 46 -8.535 19.900 15.545 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.523 22.539 15.535 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -8.455 21.441 13.577 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -9.814 20.344 13.436 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.362 22.264 13.078 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -10.043 23.395 13.301 1.00 0.00 H new