USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 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= -0.556 USER MOD Set 1.2: A 16 CYS SG : rot 179:sc= 0.0364 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.608 K(o=-12,f=-19!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -10.6! C(o=-12!,f=-12!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -123:sc= -0.235 (180deg=-2.91!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.39) USER MOD Single : A 34 THR OG1 : rot -43:sc= 0.8 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.793 1.909 7.529 1.00 0.00 N ATOM 84 CA LYS A 9 -11.522 2.484 7.104 1.00 0.00 C ATOM 85 C LYS A 9 -11.745 3.648 6.144 1.00 0.00 C ATOM 86 O LYS A 9 -11.875 3.470 4.933 1.00 0.00 O ATOM 87 CB LYS A 9 -10.655 1.416 6.433 1.00 0.00 C ATOM 88 CG LYS A 9 -10.312 0.250 7.345 1.00 0.00 C ATOM 89 CD LYS A 9 -9.193 -0.600 6.766 1.00 0.00 C ATOM 90 CE LYS A 9 -9.204 -2.006 7.346 1.00 0.00 C ATOM 91 NZ LYS A 9 -7.896 -2.693 7.161 1.00 0.00 N ATOM 0 HA LYS A 9 -11.008 2.859 7.989 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.175 1.037 5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.731 1.877 6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.015 0.627 8.323 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.198 -0.367 7.497 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.297 -0.652 5.682 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.232 -0.128 6.972 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.442 -1.959 8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.991 -2.589 6.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.945 -3.648 7.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.680 -2.761 6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.148 -2.150 7.638 1.00 0.00 H new ATOM 105 N PRO A 10 -11.789 4.870 6.696 1.00 0.00 N ATOM 106 CA PRO A 10 -11.994 6.088 5.906 1.00 0.00 C ATOM 107 C PRO A 10 -10.791 6.420 5.030 1.00 0.00 C ATOM 108 O PRO A 10 -10.941 6.751 3.853 1.00 0.00 O ATOM 109 CB PRO A 10 -12.196 7.171 6.970 1.00 0.00 C ATOM 110 CG PRO A 10 -11.491 6.653 8.176 1.00 0.00 C ATOM 111 CD PRO A 10 -11.642 5.157 8.133 1.00 0.00 C ATOM 0 HA PRO A 10 -12.831 5.989 5.214 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.780 8.125 6.648 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.255 7.336 7.171 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.439 6.940 8.167 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.925 7.063 9.088 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.773 4.653 8.557 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.511 4.824 8.700 1.00 0.00 H new ATOM 119 N TYR A 11 -9.600 6.330 5.609 1.00 0.00 N ATOM 120 CA TYR A 11 -8.371 6.623 4.881 1.00 0.00 C ATOM 121 C TYR A 11 -8.145 5.608 3.764 1.00 0.00 C ATOM 122 O TYR A 11 -7.594 4.531 3.990 1.00 0.00 O ATOM 123 CB TYR A 11 -7.176 6.622 5.835 1.00 0.00 C ATOM 124 CG TYR A 11 -7.389 7.463 7.074 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.089 6.962 8.165 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.892 8.758 7.153 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.287 7.726 9.298 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.084 9.529 8.283 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.782 9.008 9.353 1.00 0.00 C ATOM 130 OH TYR A 11 -7.977 9.774 10.480 1.00 0.00 O ATOM 0 H TYR A 11 -9.459 6.056 6.581 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.470 7.612 4.434 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.962 5.596 6.135 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.298 6.989 5.304 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.485 5.958 8.126 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.346 9.169 6.317 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.834 7.322 10.137 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.690 10.534 8.329 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.557 10.651 10.356 1.00 0.00 H new ATOM 140 N VAL A 12 -8.575 5.962 2.557 1.00 0.00 N ATOM 141 CA VAL A 12 -8.419 5.085 1.403 1.00 0.00 C ATOM 142 C VAL A 12 -7.327 5.594 0.469 1.00 0.00 C ATOM 143 O VAL A 12 -7.271 6.783 0.152 1.00 0.00 O ATOM 144 CB VAL A 12 -9.736 4.956 0.613 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.531 4.106 -0.631 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.829 4.371 1.495 1.00 0.00 C ATOM 0 H VAL A 12 -9.034 6.850 2.353 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.137 4.105 1.787 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.049 5.951 0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.472 4.026 -1.176 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.780 4.571 -1.270 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.194 3.111 -0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.752 4.286 0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.526 3.383 1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.993 5.023 2.353 1.00 0.00 H new ATOM 156 N CYS A 13 -6.461 4.688 0.029 1.00 0.00 N ATOM 157 CA CYS A 13 -5.370 5.044 -0.869 1.00 0.00 C ATOM 158 C CYS A 13 -5.896 5.360 -2.266 1.00 0.00 C ATOM 159 O CYS A 13 -6.791 4.682 -2.771 1.00 0.00 O ATOM 160 CB CYS A 13 -4.349 3.907 -0.942 1.00 0.00 C ATOM 161 SG CYS A 13 -2.680 4.437 -1.442 1.00 0.00 S ATOM 0 H CYS A 13 -6.494 3.700 0.280 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.883 5.935 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.288 3.424 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.707 3.157 -1.647 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.945 3.391 -1.678 1.00 0.00 H new ATOM 166 N ASN A 14 -5.335 6.393 -2.885 1.00 0.00 N ATOM 167 CA ASN A 14 -5.747 6.799 -4.223 1.00 0.00 C ATOM 168 C ASN A 14 -4.844 6.176 -5.284 1.00 0.00 C ATOM 169 O ASN A 14 -5.087 6.319 -6.481 1.00 0.00 O ATOM 170 CB ASN A 14 -5.721 8.324 -4.347 1.00 0.00 C ATOM 171 CG ASN A 14 -6.789 8.846 -5.289 1.00 0.00 C ATOM 172 OD1 ASN A 14 -6.654 8.757 -6.509 1.00 0.00 O ATOM 173 ND2 ASN A 14 -7.858 9.395 -4.725 1.00 0.00 N ATOM 0 H ASN A 14 -4.593 6.965 -2.481 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.765 6.445 -4.385 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.861 8.768 -3.362 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.740 8.640 -4.703 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.609 9.764 -5.308 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.928 9.448 -3.709 1.00 0.00 H new ATOM 180 N GLU A 15 -3.802 5.485 -4.833 1.00 0.00 N ATOM 181 CA GLU A 15 -2.863 4.840 -5.744 1.00 0.00 C ATOM 182 C GLU A 15 -3.327 3.430 -6.096 1.00 0.00 C ATOM 183 O GLU A 15 -3.305 3.029 -7.260 1.00 0.00 O ATOM 184 CB GLU A 15 -1.467 4.788 -5.119 1.00 0.00 C ATOM 185 CG GLU A 15 -0.688 6.085 -5.261 1.00 0.00 C ATOM 186 CD GLU A 15 -1.524 7.307 -4.935 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.563 7.701 -3.751 1.00 0.00 O ATOM 188 OE2 GLU A 15 -2.140 7.869 -5.865 1.00 0.00 O ATOM 0 H GLU A 15 -3.587 5.357 -3.844 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.822 5.429 -6.660 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.561 4.544 -4.061 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.900 3.981 -5.583 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.180 6.057 -4.602 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.312 6.168 -6.281 1.00 0.00 H new ATOM 195 N CYS A 16 -3.748 2.681 -5.082 1.00 0.00 N ATOM 196 CA CYS A 16 -4.217 1.316 -5.282 1.00 0.00 C ATOM 197 C CYS A 16 -5.663 1.164 -4.818 1.00 0.00 C ATOM 198 O CYS A 16 -6.468 0.499 -5.468 1.00 0.00 O ATOM 199 CB CYS A 16 -3.322 0.331 -4.528 1.00 0.00 C ATOM 200 SG CYS A 16 -3.164 0.682 -2.748 1.00 0.00 S ATOM 0 H CYS A 16 -3.774 2.997 -4.113 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.171 1.095 -6.348 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.720 -0.676 -4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.330 0.340 -4.979 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.407 -0.218 -2.194 1.00 0.00 H new ATOM 205 N GLY A 17 -5.984 1.786 -3.687 1.00 0.00 N ATOM 206 CA GLY A 17 -7.332 1.707 -3.155 1.00 0.00 C ATOM 207 C GLY A 17 -7.390 0.975 -1.829 1.00 0.00 C ATOM 208 O GLY A 17 -8.419 0.399 -1.474 1.00 0.00 O ATOM 0 H GLY A 17 -5.335 2.343 -3.130 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.729 2.714 -3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.974 1.200 -3.875 1.00 0.00 H new ATOM 212 N LYS A 18 -6.283 0.994 -1.096 1.00 0.00 N ATOM 213 CA LYS A 18 -6.210 0.326 0.199 1.00 0.00 C ATOM 214 C LYS A 18 -6.719 1.238 1.310 1.00 0.00 C ATOM 215 O LYS A 18 -6.280 2.380 1.440 1.00 0.00 O ATOM 216 CB LYS A 18 -4.771 -0.102 0.495 1.00 0.00 C ATOM 217 CG LYS A 18 -4.672 -1.363 1.336 1.00 0.00 C ATOM 218 CD LYS A 18 -3.247 -1.886 1.392 1.00 0.00 C ATOM 219 CE LYS A 18 -3.177 -3.241 2.080 1.00 0.00 C ATOM 220 NZ LYS A 18 -1.889 -3.936 1.805 1.00 0.00 N ATOM 0 H LYS A 18 -5.423 1.465 -1.376 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.845 -0.559 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.247 -0.262 -0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.258 0.710 1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.024 -1.156 2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.326 -2.130 0.921 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.849 -1.969 0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.617 -1.173 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.296 -3.109 3.155 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.005 -3.864 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.880 -4.855 2.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.787 -4.085 0.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.100 -3.354 2.151 1.00 0.00 H new ATOM 234 N ALA A 19 -7.647 0.725 2.112 1.00 0.00 N ATOM 235 CA ALA A 19 -8.213 1.491 3.214 1.00 0.00 C ATOM 236 C ALA A 19 -7.483 1.196 4.520 1.00 0.00 C ATOM 237 O ALA A 19 -7.076 0.062 4.772 1.00 0.00 O ATOM 238 CB ALA A 19 -9.698 1.192 3.358 1.00 0.00 C ATOM 0 H ALA A 19 -8.022 -0.219 2.018 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.087 2.550 2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.107 1.772 4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.214 1.461 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.838 0.129 3.555 1.00 0.00 H new ATOM 244 N PHE A 20 -7.320 2.223 5.347 1.00 0.00 N ATOM 245 CA PHE A 20 -6.637 2.074 6.627 1.00 0.00 C ATOM 246 C PHE A 20 -7.415 2.765 7.743 1.00 0.00 C ATOM 247 O PHE A 20 -7.557 3.987 7.750 1.00 0.00 O ATOM 248 CB PHE A 20 -5.221 2.649 6.544 1.00 0.00 C ATOM 249 CG PHE A 20 -4.423 2.113 5.390 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.671 2.548 4.098 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.425 1.175 5.597 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.938 2.057 3.034 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.689 0.681 4.537 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.946 1.122 3.254 1.00 0.00 C ATOM 0 H PHE A 20 -7.652 3.168 5.154 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.576 1.010 6.856 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.282 3.734 6.460 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.694 2.430 7.473 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.446 3.279 3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.220 0.826 6.598 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.141 2.404 2.032 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.913 -0.050 4.712 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.372 0.736 2.424 1.00 0.00 H new ATOM 264 N GLY A 21 -7.917 1.973 8.685 1.00 0.00 N ATOM 265 CA GLY A 21 -8.675 2.526 9.792 1.00 0.00 C ATOM 266 C GLY A 21 -7.967 3.691 10.455 1.00 0.00 C ATOM 267 O GLY A 21 -8.588 4.478 11.171 1.00 0.00 O ATOM 0 H GLY A 21 -7.812 0.959 8.701 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.650 2.855 9.432 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.854 1.745 10.531 1.00 0.00 H new ATOM 271 N LEU A 22 -6.665 3.802 10.218 1.00 0.00 N ATOM 272 CA LEU A 22 -5.871 4.879 10.798 1.00 0.00 C ATOM 273 C LEU A 22 -5.251 5.747 9.708 1.00 0.00 C ATOM 274 O LEU A 22 -5.030 5.291 8.586 1.00 0.00 O ATOM 275 CB LEU A 22 -4.773 4.304 11.695 1.00 0.00 C ATOM 276 CG LEU A 22 -5.134 4.128 13.170 1.00 0.00 C ATOM 277 CD1 LEU A 22 -3.959 3.550 13.942 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.571 5.455 13.774 1.00 0.00 C ATOM 0 H LEU A 22 -6.137 3.159 9.628 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.533 5.502 11.399 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.477 3.334 11.296 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.901 4.955 11.630 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.967 3.428 13.239 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.235 3.432 14.990 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.692 2.579 13.525 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.106 4.224 13.865 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.824 5.311 14.824 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.759 6.177 13.692 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.444 5.829 13.238 1.00 0.00 H new ATOM 290 N LYS A 23 -4.969 7.001 10.046 1.00 0.00 N ATOM 291 CA LYS A 23 -4.371 7.933 9.098 1.00 0.00 C ATOM 292 C LYS A 23 -2.919 7.562 8.812 1.00 0.00 C ATOM 293 O LYS A 23 -2.575 7.182 7.693 1.00 0.00 O ATOM 294 CB LYS A 23 -4.445 9.362 9.640 1.00 0.00 C ATOM 295 CG LYS A 23 -4.067 10.421 8.619 1.00 0.00 C ATOM 296 CD LYS A 23 -4.221 11.823 9.185 1.00 0.00 C ATOM 297 CE LYS A 23 -3.845 12.882 8.161 1.00 0.00 C ATOM 298 NZ LYS A 23 -2.396 13.220 8.220 1.00 0.00 N ATOM 0 H LYS A 23 -5.145 7.395 10.970 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.933 7.874 8.166 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.458 9.555 9.993 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.784 9.449 10.503 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.036 10.268 8.300 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.694 10.314 7.734 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.251 11.976 9.506 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.592 11.931 10.069 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.094 12.526 7.162 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.435 13.782 8.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.284 14.240 8.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.947 12.690 8.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.943 12.966 7.319 1.00 0.00 H new ATOM 312 N SER A 24 -2.073 7.672 9.831 1.00 0.00 N ATOM 313 CA SER A 24 -0.658 7.350 9.688 1.00 0.00 C ATOM 314 C SER A 24 -0.474 6.037 8.933 1.00 0.00 C ATOM 315 O SER A 24 0.436 5.901 8.116 1.00 0.00 O ATOM 316 CB SER A 24 0.007 7.260 11.062 1.00 0.00 C ATOM 317 OG SER A 24 0.484 8.526 11.482 1.00 0.00 O ATOM 0 H SER A 24 -2.343 7.982 10.765 1.00 0.00 H new ATOM 0 HA SER A 24 -0.184 8.147 9.115 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.707 6.877 11.791 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.834 6.551 11.023 1.00 0.00 H new ATOM 0 HG SER A 24 0.903 8.442 12.364 1.00 0.00 H new ATOM 323 N GLN A 25 -1.344 5.072 9.215 1.00 0.00 N ATOM 324 CA GLN A 25 -1.277 3.769 8.564 1.00 0.00 C ATOM 325 C GLN A 25 -1.241 3.920 7.047 1.00 0.00 C ATOM 326 O GLN A 25 -0.485 3.230 6.362 1.00 0.00 O ATOM 327 CB GLN A 25 -2.473 2.909 8.975 1.00 0.00 C ATOM 328 CG GLN A 25 -2.401 2.410 10.409 1.00 0.00 C ATOM 329 CD GLN A 25 -1.115 1.661 10.702 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.691 0.805 9.925 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.487 1.981 11.828 1.00 0.00 N ATOM 0 H GLN A 25 -2.103 5.168 9.890 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.358 3.277 8.883 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.387 3.488 8.846 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.541 2.052 8.304 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.487 3.257 11.089 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.251 1.756 10.605 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.875 2.697 12.442 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.383 1.511 12.078 1.00 0.00 H new ATOM 340 N LEU A 26 -2.063 4.825 6.528 1.00 0.00 N ATOM 341 CA LEU A 26 -2.126 5.066 5.090 1.00 0.00 C ATOM 342 C LEU A 26 -0.924 5.881 4.622 1.00 0.00 C ATOM 343 O LEU A 26 -0.352 5.611 3.566 1.00 0.00 O ATOM 344 CB LEU A 26 -3.422 5.795 4.731 1.00 0.00 C ATOM 345 CG LEU A 26 -3.535 6.293 3.290 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.771 5.130 2.340 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.651 7.320 3.167 1.00 0.00 C ATOM 0 H LEU A 26 -2.695 5.404 7.081 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.107 4.101 4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.259 5.125 4.929 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.532 6.649 5.399 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.595 6.773 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.849 5.504 1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.938 4.430 2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.696 4.621 2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.717 7.664 2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.598 6.866 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.439 8.168 3.819 1.00 0.00 H new ATOM 359 N ILE A 27 -0.546 6.877 5.416 1.00 0.00 N ATOM 360 CA ILE A 27 0.589 7.729 5.085 1.00 0.00 C ATOM 361 C ILE A 27 1.842 6.899 4.825 1.00 0.00 C ATOM 362 O ILE A 27 2.590 7.165 3.883 1.00 0.00 O ATOM 363 CB ILE A 27 0.881 8.741 6.209 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.418 9.390 6.690 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.862 9.799 5.727 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.198 10.587 7.589 1.00 0.00 C ATOM 0 H ILE A 27 -1.009 7.114 6.293 1.00 0.00 H new ATOM 0 HA ILE A 27 0.321 8.273 4.179 1.00 0.00 H new ATOM 0 HB ILE A 27 1.332 8.211 7.048 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.003 9.699 5.824 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.009 8.647 7.225 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.058 10.507 6.532 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.795 9.321 5.428 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.436 10.328 4.874 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.162 10.997 7.892 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.360 10.280 8.474 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.366 11.348 7.050 1.00 0.00 H new ATOM 378 N ILE A 28 2.063 5.893 5.664 1.00 0.00 N ATOM 379 CA ILE A 28 3.223 5.022 5.523 1.00 0.00 C ATOM 380 C ILE A 28 3.085 4.115 4.305 1.00 0.00 C ATOM 381 O ILE A 28 4.072 3.786 3.647 1.00 0.00 O ATOM 382 CB ILE A 28 3.430 4.152 6.777 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.527 5.033 8.025 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.679 3.296 6.628 1.00 0.00 C ATOM 385 CD1 ILE A 28 3.037 4.352 9.284 1.00 0.00 C ATOM 0 H ILE A 28 1.454 5.661 6.449 1.00 0.00 H new ATOM 0 HA ILE A 28 4.090 5.670 5.394 1.00 0.00 H new ATOM 0 HB ILE A 28 2.571 3.490 6.888 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.564 5.337 8.166 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.948 5.942 7.864 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.812 2.687 7.522 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.573 2.647 5.759 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.548 3.940 6.496 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.135 5.034 10.128 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.990 4.073 9.163 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.632 3.458 9.469 1.00 0.00 H new ATOM 397 N HIS A 29 1.852 3.714 4.010 1.00 0.00 N ATOM 398 CA HIS A 29 1.583 2.846 2.869 1.00 0.00 C ATOM 399 C HIS A 29 1.813 3.587 1.556 1.00 0.00 C ATOM 400 O HIS A 29 2.524 3.103 0.676 1.00 0.00 O ATOM 401 CB HIS A 29 0.148 2.321 2.928 1.00 0.00 C ATOM 402 CG HIS A 29 -0.304 1.671 1.656 1.00 0.00 C ATOM 403 ND1 HIS A 29 -0.025 0.358 1.342 1.00 0.00 N ATOM 404 CD2 HIS A 29 -1.022 2.161 0.618 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.550 0.069 0.164 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.161 1.146 -0.296 1.00 0.00 N ATOM 0 H HIS A 29 1.024 3.976 4.545 1.00 0.00 H new ATOM 0 HA HIS A 29 2.272 2.003 2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.066 1.602 3.743 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.523 3.147 3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.413 3.164 0.526 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.490 -0.886 -0.337 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.656 1.213 -1.186 1.00 0.00 H new ATOM 414 N GLU A 30 1.207 4.763 1.432 1.00 0.00 N ATOM 415 CA GLU A 30 1.345 5.570 0.225 1.00 0.00 C ATOM 416 C GLU A 30 2.815 5.751 -0.143 1.00 0.00 C ATOM 417 O GLU A 30 3.146 6.055 -1.289 1.00 0.00 O ATOM 418 CB GLU A 30 0.685 6.937 0.420 1.00 0.00 C ATOM 419 CG GLU A 30 -0.797 6.856 0.744 1.00 0.00 C ATOM 420 CD GLU A 30 -1.356 8.171 1.251 1.00 0.00 C ATOM 421 OE1 GLU A 30 -1.251 8.431 2.468 1.00 0.00 O ATOM 422 OE2 GLU A 30 -1.897 8.941 0.430 1.00 0.00 O ATOM 0 H GLU A 30 0.616 5.178 2.152 1.00 0.00 H new ATOM 0 HA GLU A 30 0.846 5.046 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.196 7.466 1.224 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.819 7.528 -0.486 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.344 6.553 -0.149 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.959 6.083 1.495 1.00 0.00 H new ATOM 429 N ARG A 31 3.692 5.561 0.837 1.00 0.00 N ATOM 430 CA ARG A 31 5.126 5.704 0.618 1.00 0.00 C ATOM 431 C ARG A 31 5.606 4.758 -0.479 1.00 0.00 C ATOM 432 O ARG A 31 6.609 5.020 -1.144 1.00 0.00 O ATOM 433 CB ARG A 31 5.892 5.431 1.913 1.00 0.00 C ATOM 434 CG ARG A 31 5.562 6.404 3.033 1.00 0.00 C ATOM 435 CD ARG A 31 6.424 6.155 4.260 1.00 0.00 C ATOM 436 NE ARG A 31 7.845 6.347 3.980 1.00 0.00 N ATOM 437 CZ ARG A 31 8.745 6.641 4.912 1.00 0.00 C ATOM 438 NH1 ARG A 31 8.373 6.775 6.178 1.00 0.00 N ATOM 439 NH2 ARG A 31 10.019 6.801 4.578 1.00 0.00 N ATOM 0 H ARG A 31 3.434 5.308 1.791 1.00 0.00 H new ATOM 0 HA ARG A 31 5.318 6.729 0.300 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.673 4.417 2.248 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.962 5.475 1.708 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.711 7.426 2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.510 6.309 3.301 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.118 6.829 5.060 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.259 5.139 4.618 1.00 0.00 H new ATOM 0 HE ARG A 31 8.164 6.250 3.016 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.394 6.652 6.438 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.066 7.001 6.892 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.308 6.698 3.605 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.709 7.027 5.294 1.00 0.00 H new ATOM 453 N ILE A 32 4.883 3.658 -0.661 1.00 0.00 N ATOM 454 CA ILE A 32 5.235 2.673 -1.677 1.00 0.00 C ATOM 455 C ILE A 32 5.123 3.265 -3.078 1.00 0.00 C ATOM 456 O ILE A 32 5.811 2.832 -4.003 1.00 0.00 O ATOM 457 CB ILE A 32 4.337 1.425 -1.586 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.942 1.732 -2.136 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.250 0.940 -0.147 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.055 0.512 -2.248 1.00 0.00 C ATOM 0 H ILE A 32 4.051 3.426 -0.119 1.00 0.00 H new ATOM 0 HA ILE A 32 6.268 2.381 -1.490 1.00 0.00 H new ATOM 0 HB ILE A 32 4.779 0.633 -2.190 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.459 2.465 -1.490 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.041 2.191 -3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.612 0.058 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.247 0.687 0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.828 1.727 0.477 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.083 0.804 -2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.517 -0.213 -2.918 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.925 0.065 -1.263 1.00 0.00 H new ATOM 472 N HIS A 33 4.253 4.259 -3.227 1.00 0.00 N ATOM 473 CA HIS A 33 4.053 4.913 -4.516 1.00 0.00 C ATOM 474 C HIS A 33 4.929 6.156 -4.636 1.00 0.00 C ATOM 475 O HIS A 33 5.579 6.374 -5.659 1.00 0.00 O ATOM 476 CB HIS A 33 2.582 5.292 -4.696 1.00 0.00 C ATOM 477 CG HIS A 33 1.634 4.171 -4.399 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.549 3.033 -5.173 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.729 4.016 -3.405 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.630 2.228 -4.669 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.118 2.801 -3.595 1.00 0.00 N ATOM 0 H HIS A 33 3.676 4.629 -2.472 1.00 0.00 H new ATOM 0 HA HIS A 33 4.339 4.212 -5.300 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.350 6.135 -4.045 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.425 5.628 -5.721 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.525 4.718 -2.610 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.346 1.265 -5.068 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.612 2.405 -3.003 1.00 0.00 H new ATOM 489 N THR A 34 4.942 6.969 -3.584 1.00 0.00 N ATOM 490 CA THR A 34 5.736 8.191 -3.573 1.00 0.00 C ATOM 491 C THR A 34 7.079 7.980 -4.263 1.00 0.00 C ATOM 492 O THR A 34 7.569 8.859 -4.971 1.00 0.00 O ATOM 493 CB THR A 34 5.983 8.687 -2.136 1.00 0.00 C ATOM 494 OG1 THR A 34 6.830 7.768 -1.438 1.00 0.00 O ATOM 495 CG2 THR A 34 4.669 8.844 -1.385 1.00 0.00 C ATOM 0 H THR A 34 4.412 6.803 -2.729 1.00 0.00 H new ATOM 0 HA THR A 34 5.165 8.944 -4.117 1.00 0.00 H new ATOM 0 HB THR A 34 6.472 9.660 -2.190 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.545 6.850 -1.630 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.868 9.195 -0.373 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.038 9.567 -1.902 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.158 7.882 -1.341 1.00 0.00 H new