USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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 26 GLN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.546 F(o=-1.3,f=-0.55) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.49 F(o=-1.4!,f=-0.49) USER MOD Single : A 33 LYS NZ :NH3+ -112:sc= -14.5! (180deg=-19.2!) USER MOD Single : A 34 ASN : amide:sc= -0.0127 X(o=-0.013,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -5.376 16.987 -1.906 1.00 0.00 N ATOM 42 CA LEU A 14 -5.700 16.529 -0.558 1.00 0.00 C ATOM 43 C LEU A 14 -6.253 15.103 -0.572 1.00 0.00 C ATOM 44 O LEU A 14 -5.530 14.156 -0.262 1.00 0.00 O ATOM 45 CB LEU A 14 -6.696 17.484 0.114 1.00 0.00 C ATOM 46 CG LEU A 14 -6.138 18.862 0.478 1.00 0.00 C ATOM 47 CD1 LEU A 14 -7.056 19.960 -0.033 1.00 0.00 C ATOM 48 CD2 LEU A 14 -5.955 18.979 1.981 1.00 0.00 C ATOM 0 HA LEU A 14 -4.777 16.525 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.549 17.620 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.072 17.011 1.021 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.165 18.978 0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.644 20.933 0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.141 19.888 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.043 19.848 0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.558 19.965 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.917 18.844 2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.259 18.213 2.324 1.00 0.00 H new ATOM 60 N LEU A 15 -7.530 14.948 -0.942 1.00 0.00 N ATOM 61 CA LEU A 15 -8.156 13.622 -1.002 1.00 0.00 C ATOM 62 C LEU A 15 -7.240 12.638 -1.726 1.00 0.00 C ATOM 63 O LEU A 15 -6.920 11.567 -1.206 1.00 0.00 O ATOM 64 CB LEU A 15 -9.512 13.702 -1.711 1.00 0.00 C ATOM 65 CG LEU A 15 -10.683 14.144 -0.830 1.00 0.00 C ATOM 66 CD1 LEU A 15 -11.015 15.608 -1.074 1.00 0.00 C ATOM 67 CD2 LEU A 15 -11.900 13.274 -1.091 1.00 0.00 C ATOM 0 H LEU A 15 -8.146 15.718 -1.203 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.317 13.268 0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.426 14.395 -2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.743 12.723 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.390 14.028 0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.850 15.903 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.146 16.222 -0.839 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.288 15.750 -2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -12.724 13.601 -0.457 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -12.191 13.360 -2.138 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -11.659 12.235 -0.866 1.00 0.00 H new ATOM 79 N ARG A 16 -6.801 13.027 -2.923 1.00 0.00 N ATOM 80 CA ARG A 16 -5.897 12.198 -3.718 1.00 0.00 C ATOM 81 C ARG A 16 -4.578 11.980 -2.983 1.00 0.00 C ATOM 82 O ARG A 16 -4.075 10.857 -2.925 1.00 0.00 O ATOM 83 CB ARG A 16 -5.647 12.814 -5.097 1.00 0.00 C ATOM 84 CG ARG A 16 -5.520 14.333 -5.097 1.00 0.00 C ATOM 85 CD ARG A 16 -6.613 14.988 -5.936 1.00 0.00 C ATOM 86 NE ARG A 16 -6.777 14.328 -7.236 1.00 0.00 N ATOM 87 CZ ARG A 16 -7.686 14.670 -8.147 1.00 0.00 C ATOM 88 NH1 ARG A 16 -8.515 15.671 -7.925 1.00 0.00 N ATOM 89 NH2 ARG A 16 -7.762 14.003 -9.283 1.00 0.00 N ATOM 0 H ARG A 16 -7.057 13.911 -3.363 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.376 11.230 -3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.735 12.386 -5.512 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.463 12.530 -5.761 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.575 14.703 -4.073 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.542 14.617 -5.486 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.557 14.956 -5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.370 16.039 -6.091 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.151 13.553 -7.457 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.464 16.191 -7.049 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.208 15.925 -8.629 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.125 13.227 -9.462 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.458 14.264 -9.982 1.00 0.00 H new ATOM 103 N GLU A 17 -4.039 13.049 -2.396 1.00 0.00 N ATOM 104 CA GLU A 17 -2.795 12.959 -1.636 1.00 0.00 C ATOM 105 C GLU A 17 -2.921 11.886 -0.558 1.00 0.00 C ATOM 106 O GLU A 17 -2.018 11.072 -0.359 1.00 0.00 O ATOM 107 CB GLU A 17 -2.463 14.311 -0.998 1.00 0.00 C ATOM 108 CG GLU A 17 -1.008 14.722 -1.158 1.00 0.00 C ATOM 109 CD GLU A 17 -0.075 13.943 -0.254 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.221 14.049 0.982 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.804 13.232 -0.783 1.00 0.00 O ATOM 0 H GLU A 17 -4.444 13.984 -2.433 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.987 12.687 -2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.099 15.078 -1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.705 14.271 0.064 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.706 14.577 -2.195 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.910 15.786 -0.943 1.00 0.00 H new ATOM 118 N VAL A 18 -4.072 11.873 0.109 1.00 0.00 N ATOM 119 CA VAL A 18 -4.345 10.882 1.145 1.00 0.00 C ATOM 120 C VAL A 18 -4.492 9.502 0.524 1.00 0.00 C ATOM 121 O VAL A 18 -3.904 8.527 0.999 1.00 0.00 O ATOM 122 CB VAL A 18 -5.610 11.228 1.953 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.026 10.066 2.846 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.390 12.484 2.781 1.00 0.00 C ATOM 0 H VAL A 18 -4.830 12.537 -0.049 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.499 10.887 1.832 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.418 11.416 1.246 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.922 10.339 3.404 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.235 9.191 2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.220 9.836 3.543 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.295 12.712 3.344 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.563 12.324 3.472 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.154 13.318 2.121 1.00 0.00 H new ATOM 134 N LEU A 19 -5.252 9.430 -0.566 1.00 0.00 N ATOM 135 CA LEU A 19 -5.435 8.171 -1.272 1.00 0.00 C ATOM 136 C LEU A 19 -4.086 7.637 -1.740 1.00 0.00 C ATOM 137 O LEU A 19 -3.856 6.427 -1.748 1.00 0.00 O ATOM 138 CB LEU A 19 -6.383 8.352 -2.463 1.00 0.00 C ATOM 139 CG LEU A 19 -7.854 8.556 -2.096 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.545 9.433 -3.125 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.563 7.218 -1.976 1.00 0.00 C ATOM 0 H LEU A 19 -5.746 10.223 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.882 7.449 -0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.048 9.209 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.303 7.476 -3.107 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.900 9.059 -1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.590 9.566 -2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.053 10.405 -3.164 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.488 8.958 -4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.608 7.382 -1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.506 6.689 -2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.084 6.621 -1.200 1.00 0.00 H new ATOM 153 N GLU A 20 -3.185 8.557 -2.094 1.00 0.00 N ATOM 154 CA GLU A 20 -1.845 8.198 -2.527 1.00 0.00 C ATOM 155 C GLU A 20 -0.989 7.828 -1.317 1.00 0.00 C ATOM 156 O GLU A 20 -0.066 7.022 -1.420 1.00 0.00 O ATOM 157 CB GLU A 20 -1.214 9.360 -3.298 1.00 0.00 C ATOM 158 CG GLU A 20 -0.932 9.045 -4.762 1.00 0.00 C ATOM 159 CD GLU A 20 0.547 9.021 -5.089 1.00 0.00 C ATOM 160 OE1 GLU A 20 1.172 7.950 -4.939 1.00 0.00 O ATOM 161 OE2 GLU A 20 1.077 10.075 -5.503 1.00 0.00 O ATOM 0 H GLU A 20 -3.367 9.561 -2.087 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.902 7.334 -3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.877 10.223 -3.243 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.281 9.643 -2.811 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.369 8.078 -5.010 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.425 9.788 -5.389 1.00 0.00 H new ATOM 187 N ALA A 22 -2.198 6.282 1.346 1.00 0.00 N ATOM 188 CA ALA A 22 -2.624 4.930 1.671 1.00 0.00 C ATOM 189 C ALA A 22 -2.137 3.973 0.587 1.00 0.00 C ATOM 190 O ALA A 22 -1.643 2.884 0.881 1.00 0.00 O ATOM 191 CB ALA A 22 -4.139 4.864 1.816 1.00 0.00 C ATOM 0 HA ALA A 22 -2.189 4.635 2.626 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.437 3.844 2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.458 5.535 2.614 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.608 5.165 0.879 1.00 0.00 H new ATOM 197 N ARG A 23 -2.254 4.412 -0.671 1.00 0.00 N ATOM 198 CA ARG A 23 -1.802 3.627 -1.813 1.00 0.00 C ATOM 199 C ARG A 23 -0.285 3.464 -1.767 1.00 0.00 C ATOM 200 O ARG A 23 0.396 4.184 -1.036 1.00 0.00 O ATOM 201 CB ARG A 23 -2.219 4.318 -3.115 1.00 0.00 C ATOM 202 CG ARG A 23 -2.559 3.361 -4.250 1.00 0.00 C ATOM 203 CD ARG A 23 -3.945 2.754 -4.083 1.00 0.00 C ATOM 204 NE ARG A 23 -4.991 3.784 -4.001 1.00 0.00 N ATOM 205 CZ ARG A 23 -6.141 3.756 -4.672 1.00 0.00 C ATOM 206 NH1 ARG A 23 -6.435 2.757 -5.485 1.00 0.00 N ATOM 207 NH2 ARG A 23 -7.006 4.740 -4.520 1.00 0.00 N ATOM 0 H ARG A 23 -2.661 5.313 -0.920 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.262 2.640 -1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.085 4.950 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.412 4.975 -3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.507 3.892 -5.201 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.816 2.565 -4.289 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.154 2.091 -4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.967 2.143 -3.181 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.823 4.579 -3.384 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.776 1.988 -5.608 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.321 2.754 -5.990 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.792 5.515 -3.892 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.889 4.726 -5.030 1.00 0.00 H new ATOM 221 N ALA A 24 0.241 2.504 -2.527 1.00 0.00 N ATOM 222 CA ALA A 24 1.682 2.242 -2.546 1.00 0.00 C ATOM 223 C ALA A 24 2.148 1.717 -1.188 1.00 0.00 C ATOM 224 O ALA A 24 2.623 0.587 -1.088 1.00 0.00 O ATOM 225 CB ALA A 24 2.454 3.498 -2.944 1.00 0.00 C ATOM 0 H ALA A 24 -0.306 1.896 -3.136 1.00 0.00 H new ATOM 0 HA ALA A 24 1.884 1.475 -3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.522 3.281 -2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.141 3.818 -3.938 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.250 4.293 -2.227 1.00 0.00 H new ATOM 231 N GLU A 25 1.980 2.532 -0.146 1.00 0.00 N ATOM 232 CA GLU A 25 2.356 2.150 1.215 1.00 0.00 C ATOM 233 C GLU A 25 1.688 0.839 1.612 1.00 0.00 C ATOM 234 O GLU A 25 2.374 -0.143 1.906 1.00 0.00 O ATOM 235 CB GLU A 25 1.969 3.258 2.200 1.00 0.00 C ATOM 236 CG GLU A 25 3.160 4.012 2.769 1.00 0.00 C ATOM 237 CD GLU A 25 3.256 3.907 4.276 1.00 0.00 C ATOM 238 OE1 GLU A 25 3.890 2.947 4.761 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.695 4.780 4.969 1.00 0.00 O ATOM 0 H GLU A 25 1.583 3.468 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 25 3.436 2.009 1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.309 3.965 1.697 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.401 2.820 3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.076 3.624 2.323 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.088 5.062 2.487 1.00 0.00 H new ATOM 246 N GLN A 26 0.350 0.820 1.603 1.00 0.00 N ATOM 247 CA GLN A 26 -0.410 -0.387 1.950 1.00 0.00 C ATOM 248 C GLN A 26 0.187 -1.620 1.274 1.00 0.00 C ATOM 249 O GLN A 26 0.297 -2.680 1.884 1.00 0.00 O ATOM 250 CB GLN A 26 -1.887 -0.239 1.547 1.00 0.00 C ATOM 251 CG GLN A 26 -2.097 0.255 0.115 1.00 0.00 C ATOM 252 CD GLN A 26 -2.800 -0.747 -0.788 1.00 0.00 C ATOM 253 OE1 GLN A 26 -2.375 -2.004 -0.748 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.716 -0.388 -1.522 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.228 1.625 1.360 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.351 -0.515 3.031 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.383 -1.203 1.664 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.372 0.454 2.234 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.679 1.176 0.141 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.128 0.502 -0.319 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.015 0.587 -1.525 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.178 -1.065 -2.129 1.00 0.00 H new ATOM 263 N LEU A 27 0.571 -1.468 0.007 1.00 0.00 N ATOM 264 CA LEU A 27 1.155 -2.563 -0.757 1.00 0.00 C ATOM 265 C LEU A 27 2.627 -2.734 -0.419 1.00 0.00 C ATOM 266 O LEU A 27 3.061 -3.831 -0.093 1.00 0.00 O ATOM 267 CB LEU A 27 0.966 -2.315 -2.260 1.00 0.00 C ATOM 268 CG LEU A 27 1.786 -3.213 -3.188 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.232 -4.626 -3.194 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.802 -2.641 -4.597 1.00 0.00 C ATOM 0 H LEU A 27 0.487 -0.593 -0.511 1.00 0.00 H new ATOM 0 HA LEU A 27 0.642 -3.487 -0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.089 -2.442 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.219 -1.276 -2.473 1.00 0.00 H new ATOM 0 HG LEU A 27 2.810 -3.250 -2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.830 -5.248 -3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.269 -5.036 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.199 -4.610 -3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.389 -3.290 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.782 -2.576 -4.975 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.247 -1.646 -4.581 1.00 0.00 H new ATOM 282 N ALA A 28 3.393 -1.653 -0.479 1.00 0.00 N ATOM 283 CA ALA A 28 4.813 -1.718 -0.156 1.00 0.00 C ATOM 284 C ALA A 28 5.032 -2.344 1.222 1.00 0.00 C ATOM 285 O ALA A 28 6.005 -3.070 1.432 1.00 0.00 O ATOM 286 CB ALA A 28 5.441 -0.332 -0.228 1.00 0.00 C ATOM 0 H ALA A 28 3.059 -0.727 -0.746 1.00 0.00 H new ATOM 0 HA ALA A 28 5.302 -2.354 -0.894 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.501 -0.400 0.016 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.325 0.068 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.946 0.329 0.484 1.00 0.00 H new ATOM 292 N GLN A 29 4.113 -2.081 2.151 1.00 0.00 N ATOM 293 CA GLN A 29 4.214 -2.648 3.498 1.00 0.00 C ATOM 294 C GLN A 29 3.621 -4.062 3.539 1.00 0.00 C ATOM 295 O GLN A 29 4.173 -4.957 4.185 1.00 0.00 O ATOM 296 CB GLN A 29 3.521 -1.741 4.525 1.00 0.00 C ATOM 297 CG GLN A 29 2.007 -1.658 4.366 1.00 0.00 C ATOM 298 CD GLN A 29 1.413 -0.427 4.999 1.00 0.00 C ATOM 299 OE1 GLN A 29 1.957 0.725 4.678 1.00 0.00 O flip ATOM 300 NE2 GLN A 29 0.463 -0.515 5.771 1.00 0.00 N flip ATOM 0 H GLN A 29 3.298 -1.486 2.000 1.00 0.00 H new ATOM 0 HA GLN A 29 5.270 -2.713 3.759 1.00 0.00 H new ATOM 0 HB2 GLN A 29 3.750 -2.104 5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.939 -0.737 4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.758 -1.670 3.305 1.00 0.00 H new ATOM 0 HG3 GLN A 29 1.552 -2.543 4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.070 -1.429 5.994 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.066 0.326 6.190 1.00 0.00 H new ATOM 309 N GLU A 30 2.506 -4.264 2.833 1.00 0.00 N ATOM 310 CA GLU A 30 1.852 -5.569 2.782 1.00 0.00 C ATOM 311 C GLU A 30 2.602 -6.529 1.872 1.00 0.00 C ATOM 312 O GLU A 30 2.643 -7.721 2.151 1.00 0.00 O ATOM 313 CB GLU A 30 0.395 -5.445 2.323 1.00 0.00 C ATOM 314 CG GLU A 30 -0.295 -6.794 2.154 1.00 0.00 C ATOM 315 CD GLU A 30 -1.262 -7.127 3.275 1.00 0.00 C ATOM 316 OE1 GLU A 30 -1.164 -6.595 4.382 1.00 0.00 O ATOM 0 H GLU A 30 2.039 -3.539 2.289 1.00 0.00 H new ATOM 0 HA GLU A 30 1.863 -5.972 3.795 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.159 -4.849 3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.363 -4.906 1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.834 -6.801 1.207 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.463 -7.575 2.095 1.00 0.00 H new ATOM 323 N ALA A 31 3.206 -6.027 0.797 1.00 0.00 N ATOM 324 CA ALA A 31 3.953 -6.888 -0.111 1.00 0.00 C ATOM 325 C ALA A 31 5.033 -7.642 0.653 1.00 0.00 C ATOM 326 O ALA A 31 5.226 -8.842 0.449 1.00 0.00 O ATOM 327 CB ALA A 31 4.542 -6.075 -1.257 1.00 0.00 C ATOM 0 H ALA A 31 3.193 -5.041 0.537 1.00 0.00 H new ATOM 0 HA ALA A 31 3.273 -7.621 -0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.096 -6.735 -1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.738 -5.591 -1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.214 -5.316 -0.857 1.00 0.00 H new ATOM 333 N HIS A 32 5.694 -6.944 1.576 1.00 0.00 N ATOM 334 CA HIS A 32 6.718 -7.565 2.417 1.00 0.00 C ATOM 335 C HIS A 32 6.093 -8.702 3.243 1.00 0.00 C ATOM 336 O HIS A 32 6.769 -9.663 3.615 1.00 0.00 O ATOM 337 CB HIS A 32 7.361 -6.503 3.329 1.00 0.00 C ATOM 338 CG HIS A 32 7.821 -7.015 4.662 1.00 0.00 C ATOM 339 ND1 HIS A 32 7.116 -7.463 5.728 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 9.150 -7.100 5.021 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 8.021 -7.809 6.701 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 9.243 -7.581 6.250 1.00 0.00 N flip ATOM 0 H HIS A 32 5.540 -5.953 1.760 1.00 0.00 H new ATOM 0 HA HIS A 32 7.500 -7.990 1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.214 -6.066 2.809 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.642 -5.701 3.492 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.985 -6.818 4.396 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.775 -8.203 7.676 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.109 -7.748 6.762 1.00 0.00 H new ATOM 351 N LYS A 33 4.786 -8.582 3.498 1.00 0.00 N ATOM 352 CA LYS A 33 4.026 -9.580 4.249 1.00 0.00 C ATOM 353 C LYS A 33 3.435 -10.605 3.288 1.00 0.00 C ATOM 354 O LYS A 33 3.630 -11.812 3.450 1.00 0.00 O ATOM 355 CB LYS A 33 2.919 -8.875 5.052 1.00 0.00 C ATOM 356 CG LYS A 33 1.687 -9.717 5.348 1.00 0.00 C ATOM 357 CD LYS A 33 0.432 -8.857 5.313 1.00 0.00 C ATOM 358 CE LYS A 33 -0.731 -9.577 4.665 1.00 0.00 C ATOM 359 NZ LYS A 33 -0.760 -9.328 3.231 1.00 0.00 N ATOM 0 H LYS A 33 4.227 -7.788 3.188 1.00 0.00 H new ATOM 0 HA LYS A 33 4.682 -10.103 4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.341 -8.535 5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.607 -7.986 4.504 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.604 -10.521 4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.786 -10.186 6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.160 -8.571 6.329 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.638 -7.937 4.767 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.650 -10.648 4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.666 -9.245 5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.593 -8.752 2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.103 -8.821 2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.811 -10.234 2.722 1.00 0.00 H new ATOM 371 N ASN A 34 2.726 -10.111 2.274 1.00 0.00 N ATOM 372 CA ASN A 34 2.119 -10.975 1.269 1.00 0.00 C ATOM 373 C ASN A 34 3.157 -11.916 0.662 1.00 0.00 C ATOM 374 O ASN A 34 2.875 -13.095 0.449 1.00 0.00 O ATOM 375 CB ASN A 34 1.448 -10.146 0.169 1.00 0.00 C ATOM 376 CG ASN A 34 0.135 -10.746 -0.298 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.864 -10.047 -0.426 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.128 -12.048 -0.553 1.00 0.00 N ATOM 0 H ASN A 34 2.559 -9.115 2.129 1.00 0.00 H new ATOM 0 HA ASN A 34 1.355 -11.575 1.763 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.270 -9.136 0.538 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.126 -10.060 -0.680 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.730 -12.501 -0.868 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.980 -12.596 -0.434 1.00 0.00 H new ATOM 385 N ARG A 35 4.362 -11.399 0.401 1.00 0.00 N ATOM 386 CA ARG A 35 5.436 -12.219 -0.160 1.00 0.00 C ATOM 387 C ARG A 35 5.737 -13.414 0.747 1.00 0.00 C ATOM 388 O ARG A 35 6.133 -14.476 0.268 1.00 0.00 O ATOM 389 CB ARG A 35 6.704 -11.384 -0.357 1.00 0.00 C ATOM 390 CG ARG A 35 6.626 -10.428 -1.535 1.00 0.00 C ATOM 391 CD ARG A 35 7.412 -10.944 -2.734 1.00 0.00 C ATOM 392 NE ARG A 35 6.715 -12.038 -3.423 1.00 0.00 N ATOM 393 CZ ARG A 35 7.084 -12.542 -4.597 1.00 0.00 C ATOM 394 NH1 ARG A 35 8.147 -12.076 -5.225 1.00 0.00 N ATOM 395 NH2 ARG A 35 6.390 -13.523 -5.139 1.00 0.00 N ATOM 0 H ARG A 35 4.615 -10.425 0.568 1.00 0.00 H new ATOM 0 HA ARG A 35 5.103 -12.591 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.898 -10.813 0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.552 -12.054 -0.499 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.583 -10.284 -1.818 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.013 -9.453 -1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.583 -10.126 -3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.391 -11.290 -2.403 1.00 0.00 H new ATOM 0 HE ARG A 35 5.893 -12.438 -2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.695 -11.322 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.421 -12.470 -6.125 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.571 -13.895 -4.658 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.672 -13.910 -6.039 1.00 0.00 H new ATOM 409 N LYS A 36 5.538 -13.238 2.057 1.00 0.00 N ATOM 410 CA LYS A 36 5.778 -14.302 3.019 1.00 0.00 C ATOM 411 C LYS A 36 4.651 -15.317 2.978 1.00 0.00 C ATOM 412 O LYS A 36 4.887 -16.513 2.811 1.00 0.00 O ATOM 413 CB LYS A 36 5.915 -13.713 4.415 1.00 0.00 C ATOM 414 CG LYS A 36 6.918 -12.578 4.488 1.00 0.00 C ATOM 415 CD LYS A 36 8.172 -12.876 3.675 1.00 0.00 C ATOM 416 CE LYS A 36 9.166 -11.728 3.740 1.00 0.00 C ATOM 417 NZ LYS A 36 9.955 -11.749 5.006 1.00 0.00 N ATOM 0 H LYS A 36 5.211 -12.365 2.470 1.00 0.00 H new ATOM 0 HA LYS A 36 6.706 -14.812 2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.942 -13.351 4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.215 -14.500 5.107 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.456 -11.661 4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.193 -12.402 5.528 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.641 -13.786 4.049 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.898 -13.062 2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.844 -11.786 2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.633 -10.781 3.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.622 -10.951 5.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.310 -11.669 5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.484 -12.642 5.071 1.00 0.00 H new ATOM 431 N LEU A 37 3.421 -14.826 3.096 1.00 0.00 N ATOM 432 CA LEU A 37 2.250 -15.694 3.035 1.00 0.00 C ATOM 433 C LEU A 37 2.276 -16.541 1.757 1.00 0.00 C ATOM 434 O LEU A 37 1.703 -17.631 1.714 1.00 0.00 O ATOM 435 CB LEU A 37 0.965 -14.860 3.090 1.00 0.00 C ATOM 436 CG LEU A 37 0.721 -14.129 4.411 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.250 -12.978 4.210 1.00 0.00 C ATOM 438 CD2 LEU A 37 0.195 -15.090 5.463 1.00 0.00 C ATOM 0 H LEU A 37 3.210 -13.838 3.234 1.00 0.00 H new ATOM 0 HA LEU A 37 2.271 -16.362 3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.993 -14.125 2.286 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.116 -15.515 2.893 1.00 0.00 H new ATOM 0 HG LEU A 37 1.671 -13.723 4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.412 -12.469 5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.164 -12.275 3.487 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.199 -13.364 3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.027 -14.552 6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.744 -15.525 5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.924 -15.884 5.628 1.00 0.00 H new ATOM 469 N GLU A 39 4.793 -18.062 0.632 1.00 0.00 N ATOM 470 CA GLU A 39 5.631 -19.236 0.876 1.00 0.00 C ATOM 471 C GLU A 39 4.765 -20.384 1.387 1.00 0.00 C ATOM 472 O GLU A 39 4.985 -21.548 1.051 1.00 0.00 O ATOM 473 CB GLU A 39 6.736 -18.910 1.882 1.00 0.00 C ATOM 474 CG GLU A 39 8.098 -18.680 1.243 1.00 0.00 C ATOM 475 CD GLU A 39 9.010 -19.886 1.346 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.723 -20.004 2.364 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.014 -20.708 0.407 1.00 0.00 O ATOM 0 HA GLU A 39 6.104 -19.534 -0.059 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.453 -18.019 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.815 -19.727 2.599 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.962 -18.423 0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.578 -17.826 1.721 1.00 0.00 H new ATOM 484 N ILE A 40 3.759 -20.029 2.186 1.00 0.00 N ATOM 485 CA ILE A 40 2.825 -21.006 2.737 1.00 0.00 C ATOM 486 C ILE A 40 1.642 -21.227 1.792 1.00 0.00 C ATOM 487 O ILE A 40 1.128 -22.339 1.678 1.00 0.00 O ATOM 488 CB ILE A 40 2.309 -20.572 4.126 1.00 0.00 C ATOM 489 CG1 ILE A 40 3.473 -20.464 5.114 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.268 -21.553 4.646 1.00 0.00 C ATOM 491 CD1 ILE A 40 4.411 -21.653 5.090 1.00 0.00 C ATOM 0 H ILE A 40 3.571 -19.066 2.466 1.00 0.00 H new ATOM 0 HA ILE A 40 3.369 -21.944 2.848 1.00 0.00 H new ATOM 0 HB ILE A 40 1.839 -19.594 4.026 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.042 -19.561 4.893 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.072 -20.350 6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.919 -21.227 5.626 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.426 -21.591 3.955 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.713 -22.545 4.731 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.209 -21.502 5.817 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.858 -22.558 5.341 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.842 -21.756 4.094 1.00 0.00 H new ATOM 503 N ILE A 41 1.219 -20.160 1.112 1.00 0.00 N ATOM 504 CA ILE A 41 0.099 -20.239 0.173 1.00 0.00 C ATOM 505 C ILE A 41 0.423 -19.510 -1.133 1.00 0.00 C ATOM 506 O ILE A 41 0.287 -18.289 -1.233 1.00 0.00 O ATOM 507 CB ILE A 41 -1.197 -19.652 0.781 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.485 -20.280 2.147 1.00 0.00 C ATOM 509 CG2 ILE A 41 -2.376 -19.871 -0.159 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.026 -19.431 3.311 1.00 0.00 C ATOM 0 H ILE A 41 1.635 -19.232 1.194 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.063 -21.296 -0.037 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.054 -18.580 0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.557 -20.457 2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.995 -21.252 2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.279 -19.452 0.286 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.178 -19.379 -1.111 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.516 -20.939 -0.325 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.262 -19.938 4.247 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.051 -19.275 3.245 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.535 -18.468 3.282 1.00 0.00 H new