USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 30 MET CE :methyl 180:sc= -0.0209 (180deg=0) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 167:sc= 0.0738 (180deg=0.32) USER MOD Set 2.1: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 27 ASN : amide:sc= -0.149 K(o=-0.15,f=-1.7) USER MOD Set 3.1: A 15 CYS SG : rot -110:sc= 0.0664 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= -0.0375 USER MOD Set 3.3: A 22 TYR OH : rot -161:sc= 0.0736 USER MOD Set 3.4: A 31 HIS : no HD1:sc= 0.494 K(o=-3.7,f=-7.6) USER MOD Set 3.5: A 35 HIS : no HD1:sc= -4.29! C(o=-3.7!,f=-3.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.256 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0742) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -115:sc= 0.136 (180deg=0.0251) USER MOD Single : A 23 ASN : amide:sc= 0.224 K(o=0.22,f=-5.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.593 X(o=-0.59,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.717 -7.747 -1.360 1.00 0.00 N ATOM 103 CA LYS A 11 -7.094 -6.416 -0.900 1.00 0.00 C ATOM 104 C LYS A 11 -6.885 -5.380 -2.000 1.00 0.00 C ATOM 105 O LYS A 11 -5.940 -5.456 -2.785 1.00 0.00 O ATOM 106 CB LYS A 11 -6.281 -6.032 0.338 1.00 0.00 C ATOM 107 CG LYS A 11 -6.440 -7.002 1.496 1.00 0.00 C ATOM 108 CD LYS A 11 -5.994 -6.381 2.809 1.00 0.00 C ATOM 109 CE LYS A 11 -6.076 -7.379 3.954 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.442 -7.434 4.545 1.00 0.00 N ATOM 0 HA LYS A 11 -8.152 -6.436 -0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.227 -5.974 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.581 -5.037 0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.483 -7.309 1.574 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.856 -7.902 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.970 -6.020 2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.618 -5.516 3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.796 -8.369 3.594 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.357 -7.106 4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.457 -8.125 5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.700 -6.496 4.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.125 -7.720 3.815 1.00 0.00 H new ATOM 124 N PRO A 12 -7.786 -4.389 -2.060 1.00 0.00 N ATOM 125 CA PRO A 12 -7.720 -3.318 -3.059 1.00 0.00 C ATOM 126 C PRO A 12 -6.549 -2.371 -2.817 1.00 0.00 C ATOM 127 O PRO A 12 -5.767 -2.092 -3.726 1.00 0.00 O ATOM 128 CB PRO A 12 -9.049 -2.581 -2.877 1.00 0.00 C ATOM 129 CG PRO A 12 -9.445 -2.854 -1.467 1.00 0.00 C ATOM 130 CD PRO A 12 -8.939 -4.236 -1.156 1.00 0.00 C ATOM 0 HA PRO A 12 -7.567 -3.708 -4.065 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.936 -1.512 -3.056 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.802 -2.944 -3.577 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.011 -2.118 -0.790 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.527 -2.798 -1.348 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.645 -4.330 -0.111 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.700 -4.994 -1.343 1.00 0.00 H new ATOM 138 N TYR A 13 -6.434 -1.882 -1.588 1.00 0.00 N ATOM 139 CA TYR A 13 -5.359 -0.965 -1.228 1.00 0.00 C ATOM 140 C TYR A 13 -4.038 -1.711 -1.067 1.00 0.00 C ATOM 141 O TYR A 13 -3.694 -2.161 0.026 1.00 0.00 O ATOM 142 CB TYR A 13 -5.702 -0.227 0.067 1.00 0.00 C ATOM 143 CG TYR A 13 -7.049 0.458 0.035 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.193 1.724 -0.518 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.178 -0.161 0.557 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.422 2.355 -0.549 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.411 0.461 0.530 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.528 1.719 -0.024 1.00 0.00 C ATOM 149 OH TYR A 13 -10.754 2.343 -0.054 1.00 0.00 O ATOM 0 H TYR A 13 -7.072 -2.105 -0.824 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.250 -0.239 -2.034 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.684 -0.936 0.895 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.930 0.516 0.267 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.329 2.224 -0.931 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.090 -1.146 0.992 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.516 3.340 -0.982 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.278 -0.035 0.940 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.428 1.760 0.354 1.00 0.00 H new ATOM 159 N LYS A 14 -3.300 -1.838 -2.164 1.00 0.00 N ATOM 160 CA LYS A 14 -2.015 -2.526 -2.148 1.00 0.00 C ATOM 161 C LYS A 14 -0.862 -1.530 -2.216 1.00 0.00 C ATOM 162 O LYS A 14 -0.587 -0.955 -3.270 1.00 0.00 O ATOM 163 CB LYS A 14 -1.924 -3.508 -3.318 1.00 0.00 C ATOM 164 CG LYS A 14 -2.898 -4.669 -3.215 1.00 0.00 C ATOM 165 CD LYS A 14 -3.156 -5.303 -4.572 1.00 0.00 C ATOM 166 CE LYS A 14 -2.074 -6.310 -4.931 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.210 -7.573 -4.153 1.00 0.00 N ATOM 0 H LYS A 14 -3.570 -1.473 -3.077 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.940 -3.078 -1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.110 -2.970 -4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.909 -3.900 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.500 -5.419 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.839 -4.319 -2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.127 -5.798 -4.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.199 -4.526 -5.335 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.125 -6.533 -5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.094 -5.872 -4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.617 -8.311 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.904 -7.411 -3.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.204 -7.880 -4.160 1.00 0.00 H new ATOM 181 N CYS A 15 -0.190 -1.331 -1.087 1.00 0.00 N ATOM 182 CA CYS A 15 0.934 -0.405 -1.019 1.00 0.00 C ATOM 183 C CYS A 15 1.949 -0.699 -2.119 1.00 0.00 C ATOM 184 O CYS A 15 1.996 -1.807 -2.654 1.00 0.00 O ATOM 185 CB CYS A 15 1.610 -0.491 0.351 1.00 0.00 C ATOM 186 SG CYS A 15 2.539 1.004 0.817 1.00 0.00 S ATOM 0 H CYS A 15 -0.405 -1.799 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 15 0.550 0.605 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.850 -0.684 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.289 -1.344 0.356 1.00 0.00 H new ATOM 0 HG CYS A 15 3.813 0.746 0.799 1.00 0.00 H new ATOM 191 N GLU A 16 2.760 0.300 -2.451 1.00 0.00 N ATOM 192 CA GLU A 16 3.774 0.148 -3.488 1.00 0.00 C ATOM 193 C GLU A 16 5.176 0.286 -2.902 1.00 0.00 C ATOM 194 O GLU A 16 6.128 -0.327 -3.388 1.00 0.00 O ATOM 195 CB GLU A 16 3.567 1.187 -4.592 1.00 0.00 C ATOM 196 CG GLU A 16 3.679 2.622 -4.106 1.00 0.00 C ATOM 197 CD GLU A 16 2.486 3.051 -3.273 1.00 0.00 C ATOM 198 OE1 GLU A 16 1.341 2.840 -3.724 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.698 3.597 -2.170 1.00 0.00 O ATOM 0 H GLU A 16 2.735 1.223 -2.017 1.00 0.00 H new ATOM 0 HA GLU A 16 3.673 -0.850 -3.915 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.303 1.020 -5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.584 1.039 -5.039 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.588 2.732 -3.515 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.775 3.286 -4.965 1.00 0.00 H new ATOM 206 N LYS A 17 5.297 1.095 -1.855 1.00 0.00 N ATOM 207 CA LYS A 17 6.581 1.314 -1.201 1.00 0.00 C ATOM 208 C LYS A 17 7.145 0.006 -0.656 1.00 0.00 C ATOM 209 O LYS A 17 8.330 -0.286 -0.818 1.00 0.00 O ATOM 210 CB LYS A 17 6.432 2.329 -0.065 1.00 0.00 C ATOM 211 CG LYS A 17 6.450 3.774 -0.534 1.00 0.00 C ATOM 212 CD LYS A 17 7.863 4.330 -0.574 1.00 0.00 C ATOM 213 CE LYS A 17 7.873 5.840 -0.398 1.00 0.00 C ATOM 214 NZ LYS A 17 7.348 6.543 -1.601 1.00 0.00 N ATOM 0 H LYS A 17 4.520 1.610 -1.441 1.00 0.00 H new ATOM 0 HA LYS A 17 7.275 1.707 -1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.497 2.138 0.461 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.238 2.179 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.004 3.841 -1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.838 4.381 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.460 3.867 0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.331 4.070 -1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.271 6.108 0.470 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.890 6.175 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.372 7.570 -1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.937 6.308 -2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.368 6.243 -1.779 1.00 0.00 H new ATOM 228 N CYS A 18 6.288 -0.780 -0.012 1.00 0.00 N ATOM 229 CA CYS A 18 6.700 -2.058 0.555 1.00 0.00 C ATOM 230 C CYS A 18 6.005 -3.217 -0.154 1.00 0.00 C ATOM 231 O CYS A 18 6.645 -4.190 -0.549 1.00 0.00 O ATOM 232 CB CYS A 18 6.387 -2.100 2.052 1.00 0.00 C ATOM 233 SG CYS A 18 4.640 -1.774 2.455 1.00 0.00 S ATOM 0 H CYS A 18 5.304 -0.554 0.130 1.00 0.00 H new ATOM 0 HA CYS A 18 7.776 -2.161 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.662 -3.080 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.010 -1.366 2.563 1.00 0.00 H new ATOM 0 HG CYS A 18 4.474 -1.832 3.743 1.00 0.00 H new ATOM 238 N GLY A 19 4.690 -3.104 -0.311 1.00 0.00 N ATOM 239 CA GLY A 19 3.929 -4.148 -0.973 1.00 0.00 C ATOM 240 C GLY A 19 3.014 -4.891 -0.019 1.00 0.00 C ATOM 241 O GLY A 19 2.879 -6.112 -0.100 1.00 0.00 O ATOM 0 H GLY A 19 4.138 -2.308 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.334 -3.708 -1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.616 -4.855 -1.438 1.00 0.00 H new ATOM 245 N LYS A 20 2.383 -4.153 0.888 1.00 0.00 N ATOM 246 CA LYS A 20 1.475 -4.748 1.862 1.00 0.00 C ATOM 247 C LYS A 20 0.022 -4.530 1.455 1.00 0.00 C ATOM 248 O LYS A 20 -0.308 -3.542 0.800 1.00 0.00 O ATOM 249 CB LYS A 20 1.722 -4.152 3.250 1.00 0.00 C ATOM 250 CG LYS A 20 1.380 -5.099 4.387 1.00 0.00 C ATOM 251 CD LYS A 20 -0.070 -4.953 4.816 1.00 0.00 C ATOM 252 CE LYS A 20 -0.281 -5.438 6.243 1.00 0.00 C ATOM 253 NZ LYS A 20 -1.712 -5.363 6.649 1.00 0.00 N ATOM 0 H LYS A 20 2.484 -3.141 0.969 1.00 0.00 H new ATOM 0 HA LYS A 20 1.668 -5.820 1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.770 -3.863 3.331 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.132 -3.242 3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.566 -6.127 4.075 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.034 -4.900 5.236 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.370 -3.908 4.738 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.710 -5.520 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.068 -6.467 6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.322 -4.837 6.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.819 -4.670 7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.289 -5.070 5.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.029 -6.297 6.979 1.00 0.00 H new ATOM 267 N GLY A 21 -0.844 -5.459 1.848 1.00 0.00 N ATOM 268 CA GLY A 21 -2.253 -5.348 1.516 1.00 0.00 C ATOM 269 C GLY A 21 -3.034 -4.568 2.555 1.00 0.00 C ATOM 270 O GLY A 21 -2.672 -4.553 3.732 1.00 0.00 O ATOM 0 H GLY A 21 -0.595 -6.286 2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.357 -4.861 0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.680 -6.346 1.419 1.00 0.00 H new ATOM 274 N TYR A 22 -4.107 -3.918 2.120 1.00 0.00 N ATOM 275 CA TYR A 22 -4.940 -3.129 3.020 1.00 0.00 C ATOM 276 C TYR A 22 -6.375 -3.053 2.509 1.00 0.00 C ATOM 277 O TYR A 22 -6.612 -2.904 1.311 1.00 0.00 O ATOM 278 CB TYR A 22 -4.366 -1.719 3.174 1.00 0.00 C ATOM 279 CG TYR A 22 -3.185 -1.646 4.115 1.00 0.00 C ATOM 280 CD1 TYR A 22 -3.354 -1.794 5.487 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.900 -1.427 3.634 1.00 0.00 C ATOM 282 CE1 TYR A 22 -2.278 -1.726 6.351 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.818 -1.360 4.490 1.00 0.00 C ATOM 284 CZ TYR A 22 -1.012 -1.510 5.847 1.00 0.00 C ATOM 285 OH TYR A 22 0.063 -1.443 6.704 1.00 0.00 O ATOM 0 H TYR A 22 -4.421 -3.922 1.149 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.946 -3.621 3.993 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.063 -1.350 2.194 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.150 -1.054 3.536 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.344 -1.965 5.884 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.744 -1.307 2.572 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.427 -1.841 7.414 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.174 -1.191 4.099 1.00 0.00 H new ATOM 0 HH TYR A 22 0.812 -0.997 6.256 1.00 0.00 H new ATOM 295 N ASN A 23 -7.330 -3.155 3.428 1.00 0.00 N ATOM 296 CA ASN A 23 -8.743 -3.098 3.071 1.00 0.00 C ATOM 297 C ASN A 23 -9.374 -1.797 3.557 1.00 0.00 C ATOM 298 O ASN A 23 -10.496 -1.790 4.063 1.00 0.00 O ATOM 299 CB ASN A 23 -9.489 -4.294 3.667 1.00 0.00 C ATOM 300 CG ASN A 23 -9.466 -4.292 5.184 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.494 -3.854 5.800 1.00 0.00 O ATOM 302 ND2 ASN A 23 -10.539 -4.784 5.792 1.00 0.00 N ATOM 0 H ASN A 23 -7.151 -3.277 4.425 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.820 -3.135 1.984 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.523 -4.283 3.322 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.041 -5.218 3.301 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.581 -4.810 6.811 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.321 -5.136 5.240 1.00 0.00 H new ATOM 309 N SER A 24 -8.645 -0.697 3.399 1.00 0.00 N ATOM 310 CA SER A 24 -9.132 0.610 3.824 1.00 0.00 C ATOM 311 C SER A 24 -8.236 1.724 3.289 1.00 0.00 C ATOM 312 O SER A 24 -7.010 1.638 3.359 1.00 0.00 O ATOM 313 CB SER A 24 -9.198 0.682 5.350 1.00 0.00 C ATOM 314 OG SER A 24 -10.006 1.765 5.776 1.00 0.00 O ATOM 0 H SER A 24 -7.715 -0.685 2.980 1.00 0.00 H new ATOM 0 HA SER A 24 -10.134 0.746 3.418 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.599 -0.252 5.744 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.192 0.793 5.756 1.00 0.00 H new ATOM 0 HG SER A 24 -10.033 1.788 6.755 1.00 0.00 H new ATOM 320 N LYS A 25 -8.857 2.769 2.755 1.00 0.00 N ATOM 321 CA LYS A 25 -8.119 3.902 2.209 1.00 0.00 C ATOM 322 C LYS A 25 -7.392 4.661 3.314 1.00 0.00 C ATOM 323 O LYS A 25 -6.266 5.124 3.127 1.00 0.00 O ATOM 324 CB LYS A 25 -9.068 4.846 1.466 1.00 0.00 C ATOM 325 CG LYS A 25 -10.107 5.493 2.364 1.00 0.00 C ATOM 326 CD LYS A 25 -11.062 6.369 1.570 1.00 0.00 C ATOM 327 CE LYS A 25 -12.121 6.993 2.466 1.00 0.00 C ATOM 328 NZ LYS A 25 -13.391 7.246 1.730 1.00 0.00 N ATOM 0 H LYS A 25 -9.871 2.855 2.688 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.378 3.517 1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.483 5.627 0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.576 4.291 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.670 4.720 2.886 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.608 6.093 3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.501 7.156 1.065 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.544 5.774 0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.316 6.333 3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.745 7.931 2.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.087 7.671 2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.210 7.896 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.764 6.348 1.362 1.00 0.00 H new ATOM 342 N PHE A 26 -8.042 4.785 4.467 1.00 0.00 N ATOM 343 CA PHE A 26 -7.456 5.488 5.603 1.00 0.00 C ATOM 344 C PHE A 26 -6.199 4.776 6.094 1.00 0.00 C ATOM 345 O PHE A 26 -5.123 5.368 6.156 1.00 0.00 O ATOM 346 CB PHE A 26 -8.473 5.596 6.741 1.00 0.00 C ATOM 347 CG PHE A 26 -8.001 6.445 7.887 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.102 7.826 7.830 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.458 5.863 9.021 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.668 8.610 8.883 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.023 6.642 10.077 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.129 8.017 10.008 1.00 0.00 C ATOM 0 H PHE A 26 -8.974 4.408 4.639 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.179 6.490 5.276 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.402 6.011 6.350 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.701 4.596 7.110 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.524 8.295 6.954 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.374 4.788 9.081 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.750 9.685 8.826 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.601 6.176 10.955 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.791 8.628 10.832 1.00 0.00 H new ATOM 362 N ASN A 27 -6.346 3.502 6.442 1.00 0.00 N ATOM 363 CA ASN A 27 -5.223 2.708 6.929 1.00 0.00 C ATOM 364 C ASN A 27 -3.985 2.931 6.066 1.00 0.00 C ATOM 365 O ASN A 27 -2.876 3.082 6.580 1.00 0.00 O ATOM 366 CB ASN A 27 -5.589 1.223 6.942 1.00 0.00 C ATOM 367 CG ASN A 27 -6.483 0.858 8.112 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.677 1.155 8.111 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.906 0.210 9.117 1.00 0.00 N ATOM 0 H ASN A 27 -7.231 2.997 6.396 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.998 3.028 7.946 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.093 0.968 6.010 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.677 0.627 6.985 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.457 -0.062 9.931 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.912 -0.016 9.075 1.00 0.00 H new ATOM 376 N LEU A 28 -4.182 2.950 4.752 1.00 0.00 N ATOM 377 CA LEU A 28 -3.082 3.155 3.817 1.00 0.00 C ATOM 378 C LEU A 28 -2.588 4.597 3.864 1.00 0.00 C ATOM 379 O LEU A 28 -1.396 4.851 4.038 1.00 0.00 O ATOM 380 CB LEU A 28 -3.522 2.801 2.395 1.00 0.00 C ATOM 381 CG LEU A 28 -2.469 2.981 1.302 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.438 1.865 1.366 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.126 3.024 -0.070 1.00 0.00 C ATOM 0 H LEU A 28 -5.093 2.826 4.311 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.262 2.500 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.852 1.762 2.386 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.388 3.412 2.141 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.959 3.930 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.696 2.009 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.945 1.880 2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.933 0.904 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.361 3.153 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.662 2.092 -0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.826 3.859 -0.112 1.00 0.00 H new ATOM 395 N ASP A 29 -3.512 5.539 3.710 1.00 0.00 N ATOM 396 CA ASP A 29 -3.172 6.957 3.739 1.00 0.00 C ATOM 397 C ASP A 29 -2.136 7.245 4.821 1.00 0.00 C ATOM 398 O ASP A 29 -1.224 8.047 4.623 1.00 0.00 O ATOM 399 CB ASP A 29 -4.426 7.799 3.978 1.00 0.00 C ATOM 400 CG ASP A 29 -4.226 9.254 3.600 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.293 9.885 4.140 1.00 0.00 O ATOM 402 OD2 ASP A 29 -5.002 9.761 2.764 1.00 0.00 O ATOM 0 H ASP A 29 -4.503 5.346 3.564 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.745 7.223 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.253 7.387 3.400 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.709 7.735 5.029 1.00 0.00 H new ATOM 407 N MET A 30 -2.285 6.587 5.966 1.00 0.00 N ATOM 408 CA MET A 30 -1.362 6.773 7.080 1.00 0.00 C ATOM 409 C MET A 30 -0.109 5.922 6.896 1.00 0.00 C ATOM 410 O MET A 30 1.003 6.445 6.823 1.00 0.00 O ATOM 411 CB MET A 30 -2.045 6.416 8.401 1.00 0.00 C ATOM 412 CG MET A 30 -3.001 7.488 8.900 1.00 0.00 C ATOM 413 SD MET A 30 -2.157 9.019 9.343 1.00 0.00 S ATOM 414 CE MET A 30 -2.349 9.007 11.124 1.00 0.00 C ATOM 0 H MET A 30 -3.036 5.921 6.147 1.00 0.00 H new ATOM 0 HA MET A 30 -1.067 7.822 7.104 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.593 5.482 8.277 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.282 6.240 9.159 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.742 7.696 8.128 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.542 7.111 9.768 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.877 9.894 11.547 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.410 9.005 11.376 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.877 8.114 11.535 1.00 0.00 H new ATOM 424 N HIS A 31 -0.297 4.608 6.821 1.00 0.00 N ATOM 425 CA HIS A 31 0.818 3.685 6.646 1.00 0.00 C ATOM 426 C HIS A 31 1.852 4.260 5.682 1.00 0.00 C ATOM 427 O HIS A 31 3.056 4.093 5.878 1.00 0.00 O ATOM 428 CB HIS A 31 0.315 2.337 6.128 1.00 0.00 C ATOM 429 CG HIS A 31 1.388 1.495 5.509 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.352 0.842 6.248 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.645 1.200 4.213 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.157 0.183 5.433 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.749 0.383 4.193 1.00 0.00 N ATOM 0 H HIS A 31 -1.211 4.159 6.879 1.00 0.00 H new ATOM 0 HA HIS A 31 1.293 3.539 7.616 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.137 1.786 6.953 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.470 2.510 5.392 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.086 1.543 3.355 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.004 -0.417 5.730 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.183 -0.006 3.356 1.00 0.00 H new ATOM 441 N GLN A 32 1.374 4.935 4.642 1.00 0.00 N ATOM 442 CA GLN A 32 2.258 5.532 3.648 1.00 0.00 C ATOM 443 C GLN A 32 3.401 6.285 4.319 1.00 0.00 C ATOM 444 O GLN A 32 4.561 6.152 3.927 1.00 0.00 O ATOM 445 CB GLN A 32 1.472 6.479 2.739 1.00 0.00 C ATOM 446 CG GLN A 32 0.660 5.763 1.671 1.00 0.00 C ATOM 447 CD GLN A 32 -0.023 6.722 0.717 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.605 7.638 0.183 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.316 6.518 0.496 1.00 0.00 N ATOM 0 H GLN A 32 0.380 5.082 4.466 1.00 0.00 H new ATOM 0 HA GLN A 32 2.681 4.728 3.045 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.801 7.082 3.350 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.167 7.166 2.256 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.315 5.099 1.106 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.092 5.137 2.151 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.797 5.747 0.959 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.828 7.132 -0.137 1.00 0.00 H new ATOM 458 N LYS A 33 3.068 7.078 5.332 1.00 0.00 N ATOM 459 CA LYS A 33 4.066 7.852 6.059 1.00 0.00 C ATOM 460 C LYS A 33 5.165 6.947 6.605 1.00 0.00 C ATOM 461 O LYS A 33 6.339 7.319 6.621 1.00 0.00 O ATOM 462 CB LYS A 33 3.408 8.622 7.206 1.00 0.00 C ATOM 463 CG LYS A 33 3.275 7.813 8.485 1.00 0.00 C ATOM 464 CD LYS A 33 2.790 8.672 9.640 1.00 0.00 C ATOM 465 CE LYS A 33 1.359 9.141 9.424 1.00 0.00 C ATOM 466 NZ LYS A 33 0.781 9.743 10.657 1.00 0.00 N ATOM 0 H LYS A 33 2.113 7.201 5.668 1.00 0.00 H new ATOM 0 HA LYS A 33 4.516 8.561 5.364 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.992 9.519 7.412 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.418 8.952 6.890 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.579 6.990 8.325 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.238 7.371 8.739 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.852 8.104 10.568 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.444 9.537 9.752 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.335 9.873 8.617 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.744 8.298 9.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.099 10.244 10.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.576 8.992 11.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.461 10.414 11.067 1.00 0.00 H new ATOM 480 N VAL A 34 4.778 5.756 7.051 1.00 0.00 N ATOM 481 CA VAL A 34 5.731 4.796 7.596 1.00 0.00 C ATOM 482 C VAL A 34 7.022 4.785 6.786 1.00 0.00 C ATOM 483 O VAL A 34 8.100 4.517 7.319 1.00 0.00 O ATOM 484 CB VAL A 34 5.142 3.374 7.623 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.164 2.382 8.158 1.00 0.00 C ATOM 486 CG2 VAL A 34 3.868 3.340 8.455 1.00 0.00 C ATOM 0 H VAL A 34 3.811 5.433 7.046 1.00 0.00 H new ATOM 0 HA VAL A 34 5.948 5.110 8.617 1.00 0.00 H new ATOM 0 HB VAL A 34 4.890 3.085 6.603 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.729 1.382 8.170 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.046 2.387 7.517 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.450 2.665 9.171 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.466 2.327 8.463 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.092 3.650 9.476 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.133 4.019 8.023 1.00 0.00 H new ATOM 496 N HIS A 35 6.907 5.077 5.494 1.00 0.00 N ATOM 497 CA HIS A 35 8.067 5.101 4.610 1.00 0.00 C ATOM 498 C HIS A 35 8.705 6.487 4.589 1.00 0.00 C ATOM 499 O HIS A 35 8.942 7.058 3.524 1.00 0.00 O ATOM 500 CB HIS A 35 7.662 4.692 3.193 1.00 0.00 C ATOM 501 CG HIS A 35 6.867 3.424 3.140 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.320 2.230 3.659 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.641 3.169 2.626 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.408 1.294 3.465 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.379 1.838 2.840 1.00 0.00 N ATOM 0 H HIS A 35 6.023 5.300 5.036 1.00 0.00 H new ATOM 0 HA HIS A 35 8.799 4.389 4.991 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.079 5.496 2.744 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.560 4.574 2.587 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.990 3.880 2.138 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.490 0.260 3.766 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.528 1.349 2.562 1.00 0.00 H new