USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 Set 1.1: A 13 CYS SG : rot -170:sc= -0.445 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= -0.191 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.03! C(o=-10!,f=-18!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -7.71! C(o=-10!,f=-11!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0421 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0554 USER MOD Single : A 25 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.29) USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.796 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.962 2.355 7.512 1.00 0.00 N ATOM 84 CA LYS A 9 -11.664 2.893 7.123 1.00 0.00 C ATOM 85 C LYS A 9 -11.826 4.058 6.152 1.00 0.00 C ATOM 86 O LYS A 9 -11.964 3.873 4.942 1.00 0.00 O ATOM 87 CB LYS A 9 -10.805 1.799 6.485 1.00 0.00 C ATOM 88 CG LYS A 9 -10.455 0.668 7.437 1.00 0.00 C ATOM 89 CD LYS A 9 -9.498 -0.324 6.797 1.00 0.00 C ATOM 90 CE LYS A 9 -9.703 -1.728 7.344 1.00 0.00 C ATOM 91 NZ LYS A 9 -8.443 -2.521 7.322 1.00 0.00 N ATOM 0 HA LYS A 9 -11.167 3.259 8.022 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.334 1.388 5.625 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.884 2.245 6.109 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.004 1.078 8.341 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.366 0.152 7.741 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.645 -0.328 5.717 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.470 -0.008 6.978 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.077 -1.669 8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.464 -2.240 6.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.624 -3.472 7.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.099 -2.600 6.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.724 -2.046 7.904 1.00 0.00 H new ATOM 105 N PRO A 10 -11.809 5.286 6.690 1.00 0.00 N ATOM 106 CA PRO A 10 -11.951 6.504 5.888 1.00 0.00 C ATOM 107 C PRO A 10 -10.732 6.765 5.009 1.00 0.00 C ATOM 108 O PRO A 10 -10.860 7.219 3.872 1.00 0.00 O ATOM 109 CB PRO A 10 -12.098 7.607 6.939 1.00 0.00 C ATOM 110 CG PRO A 10 -11.422 7.066 8.152 1.00 0.00 C ATOM 111 CD PRO A 10 -11.648 5.580 8.124 1.00 0.00 C ATOM 0 HA PRO A 10 -12.792 6.440 5.197 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.633 8.535 6.607 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.147 7.829 7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.357 7.299 8.142 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.836 7.507 9.059 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.806 5.037 8.553 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.533 5.297 8.694 1.00 0.00 H new ATOM 119 N TYR A 11 -9.551 6.476 5.544 1.00 0.00 N ATOM 120 CA TYR A 11 -8.308 6.682 4.809 1.00 0.00 C ATOM 121 C TYR A 11 -8.127 5.613 3.736 1.00 0.00 C ATOM 122 O TYR A 11 -7.717 4.488 4.025 1.00 0.00 O ATOM 123 CB TYR A 11 -7.116 6.666 5.767 1.00 0.00 C ATOM 124 CG TYR A 11 -7.315 7.525 6.995 1.00 0.00 C ATOM 125 CD1 TYR A 11 -7.993 7.037 8.105 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.825 8.824 7.045 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.178 7.819 9.229 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.003 9.612 8.166 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.681 9.105 9.255 1.00 0.00 C ATOM 130 OH TYR A 11 -7.862 9.887 10.373 1.00 0.00 O ATOM 0 H TYR A 11 -9.428 6.099 6.484 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.360 7.656 4.322 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.925 5.639 6.079 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.228 7.008 5.235 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.382 6.030 8.089 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.296 9.225 6.193 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.709 7.425 10.083 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.614 10.619 8.189 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.450 10.765 10.229 1.00 0.00 H new ATOM 140 N VAL A 12 -8.435 5.972 2.493 1.00 0.00 N ATOM 141 CA VAL A 12 -8.305 5.046 1.375 1.00 0.00 C ATOM 142 C VAL A 12 -7.255 5.529 0.381 1.00 0.00 C ATOM 143 O VAL A 12 -7.234 6.701 0.004 1.00 0.00 O ATOM 144 CB VAL A 12 -9.646 4.861 0.640 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.480 3.928 -0.549 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.708 4.337 1.595 1.00 0.00 C ATOM 0 H VAL A 12 -8.776 6.898 2.236 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.993 4.088 1.792 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.972 5.831 0.266 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.438 3.810 -1.055 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.752 4.349 -1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.130 2.955 -0.202 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.649 4.212 1.059 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.391 3.376 2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.846 5.047 2.411 1.00 0.00 H new ATOM 156 N CYS A 13 -6.386 4.618 -0.043 1.00 0.00 N ATOM 157 CA CYS A 13 -5.332 4.949 -0.994 1.00 0.00 C ATOM 158 C CYS A 13 -5.911 5.186 -2.386 1.00 0.00 C ATOM 159 O CYS A 13 -6.694 4.380 -2.889 1.00 0.00 O ATOM 160 CB CYS A 13 -4.292 3.829 -1.046 1.00 0.00 C ATOM 161 SG CYS A 13 -2.656 4.360 -1.646 1.00 0.00 S ATOM 0 H CYS A 13 -6.391 3.643 0.258 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.850 5.867 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.181 3.404 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.663 3.033 -1.692 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.910 3.316 -1.854 1.00 0.00 H new ATOM 166 N ASN A 14 -5.520 6.296 -3.003 1.00 0.00 N ATOM 167 CA ASN A 14 -6.000 6.639 -4.337 1.00 0.00 C ATOM 168 C ASN A 14 -5.103 6.031 -5.411 1.00 0.00 C ATOM 169 O ASN A 14 -5.378 6.153 -6.604 1.00 0.00 O ATOM 170 CB ASN A 14 -6.057 8.159 -4.506 1.00 0.00 C ATOM 171 CG ASN A 14 -7.283 8.767 -3.852 1.00 0.00 C ATOM 172 OD1 ASN A 14 -7.965 8.117 -3.059 1.00 0.00 O ATOM 173 ND2 ASN A 14 -7.569 10.021 -4.183 1.00 0.00 N ATOM 0 H ASN A 14 -4.872 6.973 -2.601 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.003 6.229 -4.451 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.160 8.604 -4.075 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.056 8.404 -5.568 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.382 10.483 -3.776 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.976 10.522 -4.845 1.00 0.00 H new ATOM 180 N GLU A 15 -4.032 5.374 -4.977 1.00 0.00 N ATOM 181 CA GLU A 15 -3.095 4.747 -5.902 1.00 0.00 C ATOM 182 C GLU A 15 -3.513 3.312 -6.210 1.00 0.00 C ATOM 183 O GLU A 15 -3.528 2.892 -7.368 1.00 0.00 O ATOM 184 CB GLU A 15 -1.680 4.763 -5.320 1.00 0.00 C ATOM 185 CG GLU A 15 -0.965 6.093 -5.495 1.00 0.00 C ATOM 186 CD GLU A 15 -0.849 6.504 -6.950 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.748 5.608 -7.814 1.00 0.00 O ATOM 188 OE2 GLU A 15 -0.858 7.722 -7.225 1.00 0.00 O ATOM 0 H GLU A 15 -3.792 5.262 -3.992 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.105 5.318 -6.830 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.730 4.524 -4.258 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.092 3.978 -5.796 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.502 6.865 -4.945 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.032 6.026 -5.059 1.00 0.00 H new ATOM 195 N CYS A 16 -3.853 2.564 -5.166 1.00 0.00 N ATOM 196 CA CYS A 16 -4.270 1.176 -5.322 1.00 0.00 C ATOM 197 C CYS A 16 -5.692 0.974 -4.806 1.00 0.00 C ATOM 198 O CYS A 16 -6.493 0.271 -5.420 1.00 0.00 O ATOM 199 CB CYS A 16 -3.310 0.245 -4.579 1.00 0.00 C ATOM 200 SG CYS A 16 -3.176 0.586 -2.794 1.00 0.00 S ATOM 0 H CYS A 16 -3.848 2.896 -4.202 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.249 0.935 -6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.639 -0.785 -4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.321 0.327 -5.029 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.030 1.864 -2.606 1.00 0.00 H new ATOM 205 N GLY A 17 -5.998 1.598 -3.672 1.00 0.00 N ATOM 206 CA GLY A 17 -7.323 1.475 -3.092 1.00 0.00 C ATOM 207 C GLY A 17 -7.299 0.817 -1.726 1.00 0.00 C ATOM 208 O GLY A 17 -8.312 0.291 -1.264 1.00 0.00 O ATOM 0 H GLY A 17 -5.352 2.186 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.773 2.464 -3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.957 0.893 -3.761 1.00 0.00 H new ATOM 212 N LYS A 18 -6.140 0.845 -1.078 1.00 0.00 N ATOM 213 CA LYS A 18 -5.986 0.247 0.243 1.00 0.00 C ATOM 214 C LYS A 18 -6.516 1.181 1.327 1.00 0.00 C ATOM 215 O LYS A 18 -6.113 2.340 1.412 1.00 0.00 O ATOM 216 CB LYS A 18 -4.515 -0.079 0.510 1.00 0.00 C ATOM 217 CG LYS A 18 -4.314 -1.232 1.478 1.00 0.00 C ATOM 218 CD LYS A 18 -2.921 -1.826 1.356 1.00 0.00 C ATOM 219 CE LYS A 18 -2.703 -2.947 2.361 1.00 0.00 C ATOM 220 NZ LYS A 18 -1.275 -3.056 2.769 1.00 0.00 N ATOM 0 H LYS A 18 -5.292 1.276 -1.447 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.566 -0.676 0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.027 -0.320 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.021 0.808 0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.474 -0.884 2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.058 -2.005 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.774 -2.208 0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.176 -1.045 1.513 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.320 -2.770 3.242 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.030 -3.892 1.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.168 -3.831 3.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.689 -3.250 1.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.970 -2.163 3.206 1.00 0.00 H new ATOM 234 N ALA A 19 -7.420 0.666 2.154 1.00 0.00 N ATOM 235 CA ALA A 19 -8.001 1.453 3.235 1.00 0.00 C ATOM 236 C ALA A 19 -7.266 1.209 4.548 1.00 0.00 C ATOM 237 O ALA A 19 -6.728 0.126 4.779 1.00 0.00 O ATOM 238 CB ALA A 19 -9.480 1.128 3.388 1.00 0.00 C ATOM 0 H ALA A 19 -7.766 -0.292 2.096 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.896 2.508 2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.901 1.723 4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.001 1.360 2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.598 0.069 3.616 1.00 0.00 H new ATOM 244 N PHE A 20 -7.245 2.224 5.406 1.00 0.00 N ATOM 245 CA PHE A 20 -6.573 2.120 6.697 1.00 0.00 C ATOM 246 C PHE A 20 -7.369 2.838 7.783 1.00 0.00 C ATOM 247 O PHE A 20 -7.427 4.066 7.816 1.00 0.00 O ATOM 248 CB PHE A 20 -5.163 2.707 6.610 1.00 0.00 C ATOM 249 CG PHE A 20 -4.346 2.140 5.484 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.567 2.544 4.178 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.357 1.201 5.732 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.817 2.025 3.139 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.604 0.679 4.698 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.835 1.090 3.400 1.00 0.00 C ATOM 0 H PHE A 20 -7.685 3.127 5.231 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.504 1.064 6.959 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.235 3.788 6.488 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.644 2.527 7.551 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.335 3.274 3.968 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.173 0.874 6.745 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.999 2.350 2.125 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.835 -0.050 4.905 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.249 0.681 2.591 1.00 0.00 H new ATOM 264 N GLY A 21 -7.981 2.060 8.671 1.00 0.00 N ATOM 265 CA GLY A 21 -8.766 2.638 9.747 1.00 0.00 C ATOM 266 C GLY A 21 -8.071 3.815 10.404 1.00 0.00 C ATOM 267 O GLY A 21 -8.716 4.650 11.040 1.00 0.00 O ATOM 0 H GLY A 21 -7.947 1.041 8.665 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.730 2.962 9.356 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.967 1.873 10.497 1.00 0.00 H new ATOM 271 N LEU A 22 -6.753 3.881 10.252 1.00 0.00 N ATOM 272 CA LEU A 22 -5.969 4.963 10.838 1.00 0.00 C ATOM 273 C LEU A 22 -5.340 5.829 9.751 1.00 0.00 C ATOM 274 O LEU A 22 -5.145 5.382 8.621 1.00 0.00 O ATOM 275 CB LEU A 22 -4.879 4.395 11.748 1.00 0.00 C ATOM 276 CG LEU A 22 -5.252 4.235 13.222 1.00 0.00 C ATOM 277 CD1 LEU A 22 -4.103 3.612 13.999 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.639 5.578 13.824 1.00 0.00 C ATOM 0 H LEU A 22 -6.205 3.199 9.728 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.640 5.585 11.430 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.582 3.420 11.361 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.005 5.043 11.683 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.112 3.569 13.288 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.387 3.506 15.046 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.873 2.631 13.584 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.224 4.252 13.925 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.901 5.444 14.873 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.799 6.268 13.745 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.495 5.985 13.285 1.00 0.00 H new ATOM 290 N LYS A 23 -5.022 7.071 10.102 1.00 0.00 N ATOM 291 CA LYS A 23 -4.411 8.000 9.159 1.00 0.00 C ATOM 292 C LYS A 23 -2.976 7.591 8.844 1.00 0.00 C ATOM 293 O LYS A 23 -2.672 7.163 7.731 1.00 0.00 O ATOM 294 CB LYS A 23 -4.436 9.422 9.723 1.00 0.00 C ATOM 295 CG LYS A 23 -3.842 10.459 8.786 1.00 0.00 C ATOM 296 CD LYS A 23 -3.941 11.859 9.368 1.00 0.00 C ATOM 297 CE LYS A 23 -3.324 12.894 8.441 1.00 0.00 C ATOM 298 NZ LYS A 23 -3.063 14.182 9.141 1.00 0.00 N ATOM 0 H LYS A 23 -5.178 7.457 11.033 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.989 7.973 8.235 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.467 9.696 9.948 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.888 9.440 10.665 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.797 10.218 8.591 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.361 10.425 7.828 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.987 12.107 9.546 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.438 11.889 10.334 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.390 12.506 8.035 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.991 13.068 7.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.642 14.860 8.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.958 14.566 9.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.406 14.021 9.931 1.00 0.00 H new ATOM 312 N SER A 24 -2.097 7.725 9.833 1.00 0.00 N ATOM 313 CA SER A 24 -0.693 7.372 9.661 1.00 0.00 C ATOM 314 C SER A 24 -0.554 6.040 8.929 1.00 0.00 C ATOM 315 O SER A 24 0.335 5.869 8.096 1.00 0.00 O ATOM 316 CB SER A 24 0.006 7.295 11.020 1.00 0.00 C ATOM 317 OG SER A 24 -0.197 6.031 11.627 1.00 0.00 O ATOM 0 H SER A 24 -2.333 8.075 10.761 1.00 0.00 H new ATOM 0 HA SER A 24 -0.219 8.149 9.060 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.074 7.474 10.894 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.374 8.081 11.673 1.00 0.00 H new ATOM 0 HG SER A 24 0.261 6.007 12.493 1.00 0.00 H new ATOM 323 N GLN A 25 -1.439 5.102 9.247 1.00 0.00 N ATOM 324 CA GLN A 25 -1.415 3.785 8.621 1.00 0.00 C ATOM 325 C GLN A 25 -1.350 3.906 7.102 1.00 0.00 C ATOM 326 O GLN A 25 -0.618 3.169 6.440 1.00 0.00 O ATOM 327 CB GLN A 25 -2.651 2.981 9.028 1.00 0.00 C ATOM 328 CG GLN A 25 -2.598 2.467 10.458 1.00 0.00 C ATOM 329 CD GLN A 25 -1.346 1.662 10.743 1.00 0.00 C ATOM 330 OE1 GLN A 25 -1.009 0.735 10.006 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.649 2.012 11.818 1.00 0.00 N ATOM 0 H GLN A 25 -2.182 5.229 9.934 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.522 3.263 8.964 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.536 3.605 8.908 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.763 2.135 8.350 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.647 3.311 11.146 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.475 1.848 10.650 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.965 2.787 12.401 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.203 1.506 12.061 1.00 0.00 H new ATOM 340 N LEU A 26 -2.121 4.840 6.555 1.00 0.00 N ATOM 341 CA LEU A 26 -2.151 5.058 5.112 1.00 0.00 C ATOM 342 C LEU A 26 -0.909 5.812 4.649 1.00 0.00 C ATOM 343 O LEU A 26 -0.285 5.447 3.652 1.00 0.00 O ATOM 344 CB LEU A 26 -3.409 5.835 4.721 1.00 0.00 C ATOM 345 CG LEU A 26 -3.442 6.385 3.294 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.771 5.278 2.304 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.450 7.520 3.183 1.00 0.00 C ATOM 0 H LEU A 26 -2.733 5.458 7.088 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.165 4.084 4.622 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.272 5.183 4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.527 6.669 5.413 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.455 6.779 3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.790 5.687 1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.012 4.498 2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.747 4.855 2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.460 7.899 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.442 7.152 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.170 8.323 3.865 1.00 0.00 H new ATOM 359 N ILE A 27 -0.555 6.864 5.379 1.00 0.00 N ATOM 360 CA ILE A 27 0.615 7.667 5.045 1.00 0.00 C ATOM 361 C ILE A 27 1.834 6.786 4.799 1.00 0.00 C ATOM 362 O ILE A 27 2.568 6.981 3.829 1.00 0.00 O ATOM 363 CB ILE A 27 0.942 8.677 6.161 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.297 9.504 6.510 1.00 0.00 C ATOM 365 CG2 ILE A 27 2.088 9.583 5.735 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.049 10.539 7.584 1.00 0.00 C ATOM 0 H ILE A 27 -1.062 7.180 6.206 1.00 0.00 H new ATOM 0 HA ILE A 27 0.374 8.212 4.132 1.00 0.00 H new ATOM 0 HB ILE A 27 1.250 8.127 7.050 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.655 10.004 5.610 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.091 8.833 6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.308 10.291 6.534 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.973 8.980 5.532 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.806 10.128 4.834 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.970 11.088 7.780 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.280 10.044 8.498 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.722 11.233 7.249 1.00 0.00 H new ATOM 378 N ILE A 28 2.044 5.815 5.681 1.00 0.00 N ATOM 379 CA ILE A 28 3.173 4.901 5.558 1.00 0.00 C ATOM 380 C ILE A 28 3.039 4.026 4.316 1.00 0.00 C ATOM 381 O ILE A 28 4.034 3.665 3.687 1.00 0.00 O ATOM 382 CB ILE A 28 3.304 3.997 6.798 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.461 4.846 8.061 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.483 3.049 6.640 1.00 0.00 C ATOM 385 CD1 ILE A 28 2.897 4.192 9.303 1.00 0.00 C ATOM 0 H ILE A 28 1.447 5.641 6.489 1.00 0.00 H new ATOM 0 HA ILE A 28 4.069 5.516 5.471 1.00 0.00 H new ATOM 0 HB ILE A 28 2.395 3.402 6.894 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.519 5.055 8.219 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.966 5.805 7.908 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.563 2.417 7.524 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.332 2.424 5.760 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.400 3.626 6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.043 4.850 10.159 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.832 4.007 9.165 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.409 3.246 9.481 1.00 0.00 H new ATOM 397 N HIS A 29 1.801 3.689 3.967 1.00 0.00 N ATOM 398 CA HIS A 29 1.536 2.858 2.798 1.00 0.00 C ATOM 399 C HIS A 29 1.805 3.630 1.510 1.00 0.00 C ATOM 400 O HIS A 29 2.512 3.151 0.625 1.00 0.00 O ATOM 401 CB HIS A 29 0.090 2.361 2.817 1.00 0.00 C ATOM 402 CG HIS A 29 -0.314 1.647 1.564 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.046 0.344 1.292 1.00 0.00 N ATOM 404 CD2 HIS A 29 -1.054 2.060 0.509 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.453 -0.013 0.121 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.125 1.011 -0.374 1.00 0.00 N ATOM 0 H HIS A 29 0.966 3.978 4.477 1.00 0.00 H new ATOM 0 HA HIS A 29 2.207 2.000 2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.044 1.691 3.666 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.575 3.210 2.972 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.505 3.034 0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.332 -0.977 -0.350 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.617 1.021 -1.267 1.00 0.00 H new ATOM 414 N GLU A 30 1.234 4.827 1.413 1.00 0.00 N ATOM 415 CA GLU A 30 1.411 5.663 0.232 1.00 0.00 C ATOM 416 C GLU A 30 2.890 5.802 -0.119 1.00 0.00 C ATOM 417 O GLU A 30 3.241 6.167 -1.241 1.00 0.00 O ATOM 418 CB GLU A 30 0.798 7.046 0.463 1.00 0.00 C ATOM 419 CG GLU A 30 -0.686 7.007 0.787 1.00 0.00 C ATOM 420 CD GLU A 30 -1.224 8.358 1.217 1.00 0.00 C ATOM 421 OE1 GLU A 30 -0.698 8.922 2.199 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.172 8.851 0.570 1.00 0.00 O ATOM 0 H GLU A 30 0.646 5.239 2.137 1.00 0.00 H new ATOM 0 HA GLU A 30 0.901 5.182 -0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.327 7.537 1.280 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.951 7.655 -0.428 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.236 6.663 -0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.862 6.281 1.580 1.00 0.00 H new ATOM 429 N ARG A 31 3.752 5.510 0.850 1.00 0.00 N ATOM 430 CA ARG A 31 5.192 5.605 0.645 1.00 0.00 C ATOM 431 C ARG A 31 5.639 4.699 -0.499 1.00 0.00 C ATOM 432 O ARG A 31 6.648 4.961 -1.154 1.00 0.00 O ATOM 433 CB ARG A 31 5.937 5.229 1.927 1.00 0.00 C ATOM 434 CG ARG A 31 5.693 6.193 3.077 1.00 0.00 C ATOM 435 CD ARG A 31 6.400 5.738 4.345 1.00 0.00 C ATOM 436 NE ARG A 31 7.821 6.072 4.329 1.00 0.00 N ATOM 437 CZ ARG A 31 8.751 5.302 3.775 1.00 0.00 C ATOM 438 NH1 ARG A 31 8.411 4.160 3.194 1.00 0.00 N ATOM 439 NH2 ARG A 31 10.024 5.675 3.801 1.00 0.00 N ATOM 0 H ARG A 31 3.478 5.206 1.784 1.00 0.00 H new ATOM 0 HA ARG A 31 5.429 6.636 0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.634 4.228 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.006 5.189 1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.044 7.187 2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.622 6.273 3.265 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.928 6.204 5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.282 4.660 4.459 1.00 0.00 H new ATOM 0 HE ARG A 31 8.116 6.945 4.767 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.433 3.871 3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.127 3.571 2.769 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.289 6.553 4.247 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.738 5.083 3.375 1.00 0.00 H new ATOM 453 N ILE A 32 4.881 3.632 -0.733 1.00 0.00 N ATOM 454 CA ILE A 32 5.199 2.688 -1.797 1.00 0.00 C ATOM 455 C ILE A 32 5.076 3.344 -3.168 1.00 0.00 C ATOM 456 O ILE A 32 5.803 3.001 -4.100 1.00 0.00 O ATOM 457 CB ILE A 32 4.281 1.453 -1.747 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.866 1.824 -2.195 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.260 0.865 -0.344 1.00 0.00 C ATOM 460 CD1 ILE A 32 1.951 0.630 -2.357 1.00 0.00 C ATOM 0 H ILE A 32 4.043 3.400 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 32 6.230 2.370 -1.640 1.00 0.00 H new ATOM 0 HB ILE A 32 4.673 0.700 -2.430 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.431 2.509 -1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.922 2.360 -3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.607 -0.007 -0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.269 0.569 -0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.889 1.612 0.358 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.965 0.968 -2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.363 -0.045 -3.107 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.864 0.106 -1.405 1.00 0.00 H new ATOM 472 N HIS A 33 4.151 4.292 -3.284 1.00 0.00 N ATOM 473 CA HIS A 33 3.933 4.999 -4.541 1.00 0.00 C ATOM 474 C HIS A 33 4.805 6.248 -4.619 1.00 0.00 C ATOM 475 O HIS A 33 5.371 6.559 -5.668 1.00 0.00 O ATOM 476 CB HIS A 33 2.460 5.381 -4.687 1.00 0.00 C ATOM 477 CG HIS A 33 1.519 4.239 -4.456 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.433 3.152 -5.301 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.622 4.017 -3.467 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.522 2.312 -4.842 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.015 2.814 -3.730 1.00 0.00 N ATOM 0 H HIS A 33 3.540 4.588 -2.523 1.00 0.00 H new ATOM 0 HA HIS A 33 4.210 4.332 -5.358 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.229 6.180 -3.982 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.294 5.781 -5.687 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.421 4.666 -2.627 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.240 1.375 -5.298 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.710 2.378 -3.160 1.00 0.00 H new ATOM 489 N THR A 34 4.909 6.963 -3.503 1.00 0.00 N ATOM 490 CA THR A 34 5.710 8.180 -3.446 1.00 0.00 C ATOM 491 C THR A 34 7.024 8.008 -4.200 1.00 0.00 C ATOM 492 O THR A 34 7.467 8.912 -4.908 1.00 0.00 O ATOM 493 CB THR A 34 6.015 8.584 -1.992 1.00 0.00 C ATOM 494 OG1 THR A 34 6.814 7.577 -1.360 1.00 0.00 O ATOM 495 CG2 THR A 34 4.728 8.785 -1.205 1.00 0.00 C ATOM 0 H THR A 34 4.448 6.720 -2.626 1.00 0.00 H new ATOM 0 HA THR A 34 5.123 8.968 -3.918 1.00 0.00 H new ATOM 0 HB THR A 34 6.564 9.525 -2.008 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.559 6.695 -1.702 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.969 9.070 -0.181 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.136 9.572 -1.671 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.157 7.857 -1.199 1.00 0.00 H new