USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 178:sc= -1.38 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.19 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.32 X(o=-6.2,f=-6.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.36! C(o=-6.2!,f=-8!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.24 K(o=-0.24,f=-2.9!) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0056 (180deg=-0.0919) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -116:sc= -3! (180deg=-7.54!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.804 K(o=-0.8,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 11.931 -1.408 0.149 1.00 0.00 N ATOM 104 CA PRO A 10 12.014 -0.413 -0.925 1.00 0.00 C ATOM 105 C PRO A 10 10.641 -0.035 -1.472 1.00 0.00 C ATOM 106 O PRO A 10 10.459 1.052 -2.020 1.00 0.00 O ATOM 107 CB PRO A 10 12.841 -1.121 -2.001 1.00 0.00 C ATOM 108 CG PRO A 10 12.620 -2.574 -1.754 1.00 0.00 C ATOM 109 CD PRO A 10 12.453 -2.720 -0.267 1.00 0.00 C ATOM 0 HA PRO A 10 12.451 0.524 -0.580 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.516 -0.836 -3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.897 -0.862 -1.923 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.736 -2.930 -2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.464 -3.164 -2.112 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.762 -3.525 -0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.399 -2.949 0.223 1.00 0.00 H new ATOM 117 N TYR A 11 9.679 -0.937 -1.318 1.00 0.00 N ATOM 118 CA TYR A 11 8.323 -0.698 -1.798 1.00 0.00 C ATOM 119 C TYR A 11 7.366 -0.466 -0.633 1.00 0.00 C ATOM 120 O TYR A 11 7.583 -0.961 0.472 1.00 0.00 O ATOM 121 CB TYR A 11 7.842 -1.881 -2.640 1.00 0.00 C ATOM 122 CG TYR A 11 8.856 -2.353 -3.657 1.00 0.00 C ATOM 123 CD1 TYR A 11 8.993 -1.710 -4.881 1.00 0.00 C ATOM 124 CD2 TYR A 11 9.678 -3.442 -3.394 1.00 0.00 C ATOM 125 CE1 TYR A 11 9.918 -2.138 -5.814 1.00 0.00 C ATOM 126 CE2 TYR A 11 10.607 -3.876 -4.320 1.00 0.00 C ATOM 127 CZ TYR A 11 10.723 -3.221 -5.528 1.00 0.00 C ATOM 128 OH TYR A 11 11.646 -3.651 -6.454 1.00 0.00 O ATOM 0 H TYR A 11 9.813 -1.841 -0.864 1.00 0.00 H new ATOM 0 HA TYR A 11 8.337 0.199 -2.418 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.592 -2.710 -1.977 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.925 -1.599 -3.158 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.365 -0.861 -5.107 1.00 0.00 H new ATOM 0 HD2 TYR A 11 9.589 -3.958 -2.449 1.00 0.00 H new ATOM 0 HE1 TYR A 11 10.010 -1.628 -6.761 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.239 -4.724 -4.099 1.00 0.00 H new ATOM 0 HH TYR A 11 12.132 -4.423 -6.097 1.00 0.00 H new ATOM 138 N GLY A 12 6.304 0.292 -0.890 1.00 0.00 N ATOM 139 CA GLY A 12 5.328 0.577 0.145 1.00 0.00 C ATOM 140 C GLY A 12 4.025 1.110 -0.417 1.00 0.00 C ATOM 141 O GLY A 12 4.008 1.739 -1.475 1.00 0.00 O ATOM 0 H GLY A 12 6.103 0.714 -1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.130 -0.332 0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.744 1.305 0.842 1.00 0.00 H new ATOM 145 N CYS A 13 2.929 0.858 0.291 1.00 0.00 N ATOM 146 CA CYS A 13 1.615 1.315 -0.143 1.00 0.00 C ATOM 147 C CYS A 13 1.273 2.664 0.484 1.00 0.00 C ATOM 148 O CYS A 13 1.110 2.771 1.698 1.00 0.00 O ATOM 149 CB CYS A 13 0.546 0.284 0.224 1.00 0.00 C ATOM 150 SG CYS A 13 -1.112 0.668 -0.425 1.00 0.00 S ATOM 0 H CYS A 13 2.925 0.339 1.169 1.00 0.00 H new ATOM 0 HA CYS A 13 1.639 1.433 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.854 -0.692 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.490 0.205 1.310 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.937 -0.282 -0.098 1.00 0.00 H new ATOM 155 N ASN A 14 1.166 3.689 -0.355 1.00 0.00 N ATOM 156 CA ASN A 14 0.844 5.031 0.117 1.00 0.00 C ATOM 157 C ASN A 14 -0.644 5.155 0.430 1.00 0.00 C ATOM 158 O ASN A 14 -1.038 5.880 1.343 1.00 0.00 O ATOM 159 CB ASN A 14 1.245 6.072 -0.930 1.00 0.00 C ATOM 160 CG ASN A 14 2.739 6.086 -1.189 1.00 0.00 C ATOM 161 OD1 ASN A 14 3.453 5.153 -0.820 1.00 0.00 O ATOM 162 ND2 ASN A 14 3.219 7.148 -1.826 1.00 0.00 N ATOM 0 H ASN A 14 1.297 3.616 -1.364 1.00 0.00 H new ATOM 0 HA ASN A 14 1.406 5.212 1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.719 5.867 -1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.928 7.060 -0.596 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.217 7.214 -2.028 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.590 7.898 -2.113 1.00 0.00 H new ATOM 169 N GLU A 15 -1.465 4.442 -0.335 1.00 0.00 N ATOM 170 CA GLU A 15 -2.910 4.473 -0.139 1.00 0.00 C ATOM 171 C GLU A 15 -3.260 4.379 1.343 1.00 0.00 C ATOM 172 O GLU A 15 -3.918 5.262 1.895 1.00 0.00 O ATOM 173 CB GLU A 15 -3.575 3.328 -0.905 1.00 0.00 C ATOM 174 CG GLU A 15 -3.703 3.587 -2.397 1.00 0.00 C ATOM 175 CD GLU A 15 -4.900 4.454 -2.738 1.00 0.00 C ATOM 176 OE1 GLU A 15 -5.944 4.316 -2.066 1.00 0.00 O ATOM 177 OE2 GLU A 15 -4.792 5.271 -3.677 1.00 0.00 O ATOM 0 H GLU A 15 -1.155 3.837 -1.095 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.283 5.422 -0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.998 2.416 -0.751 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.567 3.152 -0.489 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.795 4.070 -2.757 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.787 2.635 -2.921 1.00 0.00 H new ATOM 184 N CYS A 16 -2.817 3.302 1.982 1.00 0.00 N ATOM 185 CA CYS A 16 -3.083 3.089 3.400 1.00 0.00 C ATOM 186 C CYS A 16 -1.838 3.370 4.235 1.00 0.00 C ATOM 187 O CYS A 16 -1.908 4.031 5.271 1.00 0.00 O ATOM 188 CB CYS A 16 -3.560 1.656 3.642 1.00 0.00 C ATOM 189 SG CYS A 16 -2.272 0.392 3.394 1.00 0.00 S ATOM 0 H CYS A 16 -2.271 2.562 1.540 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.867 3.782 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.939 1.578 4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.395 1.445 2.974 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.771 -0.786 3.624 1.00 0.00 H new ATOM 194 N GLY A 17 -0.697 2.864 3.776 1.00 0.00 N ATOM 195 CA GLY A 17 0.548 3.071 4.493 1.00 0.00 C ATOM 196 C GLY A 17 1.218 1.767 4.879 1.00 0.00 C ATOM 197 O GLY A 17 1.828 1.665 5.944 1.00 0.00 O ATOM 0 H GLY A 17 -0.613 2.315 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.228 3.656 3.873 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.353 3.656 5.392 1.00 0.00 H new ATOM 201 N LYS A 18 1.105 0.767 4.012 1.00 0.00 N ATOM 202 CA LYS A 18 1.704 -0.538 4.267 1.00 0.00 C ATOM 203 C LYS A 18 3.117 -0.609 3.696 1.00 0.00 C ATOM 204 O LYS A 18 3.498 0.206 2.856 1.00 0.00 O ATOM 205 CB LYS A 18 0.841 -1.646 3.660 1.00 0.00 C ATOM 206 CG LYS A 18 1.142 -3.026 4.218 1.00 0.00 C ATOM 207 CD LYS A 18 0.019 -4.006 3.918 1.00 0.00 C ATOM 208 CE LYS A 18 -0.045 -5.114 4.958 1.00 0.00 C ATOM 209 NZ LYS A 18 -0.603 -4.630 6.251 1.00 0.00 N ATOM 0 H LYS A 18 0.604 0.835 3.126 1.00 0.00 H new ATOM 0 HA LYS A 18 1.759 -0.680 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.210 -1.414 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.989 -1.660 2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.074 -3.397 3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.290 -2.959 5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.932 -3.474 3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.168 -4.441 2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.660 -5.931 4.581 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.955 -5.516 5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.883 -5.444 6.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.118 -4.075 6.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.435 -4.033 6.068 1.00 0.00 H new ATOM 223 N ASP A 19 3.888 -1.588 4.156 1.00 0.00 N ATOM 224 CA ASP A 19 5.258 -1.767 3.688 1.00 0.00 C ATOM 225 C ASP A 19 5.532 -3.230 3.356 1.00 0.00 C ATOM 226 O ASP A 19 5.215 -4.125 4.140 1.00 0.00 O ATOM 227 CB ASP A 19 6.248 -1.276 4.745 1.00 0.00 C ATOM 228 CG ASP A 19 5.701 -1.401 6.154 1.00 0.00 C ATOM 229 OD1 ASP A 19 5.556 -2.544 6.634 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.416 -0.355 6.775 1.00 0.00 O ATOM 0 H ASP A 19 3.588 -2.270 4.853 1.00 0.00 H new ATOM 0 HA ASP A 19 5.386 -1.178 2.780 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.173 -1.847 4.666 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.499 -0.234 4.547 1.00 0.00 H new ATOM 235 N PHE A 20 6.123 -3.466 2.189 1.00 0.00 N ATOM 236 CA PHE A 20 6.438 -4.821 1.752 1.00 0.00 C ATOM 237 C PHE A 20 7.919 -4.951 1.410 1.00 0.00 C ATOM 238 O PHE A 20 8.599 -3.956 1.160 1.00 0.00 O ATOM 239 CB PHE A 20 5.587 -5.199 0.538 1.00 0.00 C ATOM 240 CG PHE A 20 4.140 -4.825 0.681 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.746 -3.497 0.637 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.172 -5.800 0.857 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.415 -3.149 0.769 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.839 -5.459 0.989 1.00 0.00 C ATOM 245 CZ PHE A 20 1.460 -4.132 0.944 1.00 0.00 C ATOM 0 H PHE A 20 6.393 -2.737 1.529 1.00 0.00 H new ATOM 0 HA PHE A 20 6.211 -5.503 2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.994 -4.711 -0.347 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.662 -6.274 0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.488 -2.725 0.498 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.462 -6.840 0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.122 -2.110 0.735 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.095 -6.229 1.127 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.419 -3.863 1.045 1.00 0.00 H new ATOM 255 N SER A 21 8.412 -6.186 1.401 1.00 0.00 N ATOM 256 CA SER A 21 9.814 -6.447 1.094 1.00 0.00 C ATOM 257 C SER A 21 10.036 -6.512 -0.414 1.00 0.00 C ATOM 258 O SER A 21 10.949 -5.880 -0.946 1.00 0.00 O ATOM 259 CB SER A 21 10.265 -7.756 1.744 1.00 0.00 C ATOM 260 OG SER A 21 11.668 -7.923 1.636 1.00 0.00 O ATOM 0 H SER A 21 7.862 -7.021 1.603 1.00 0.00 H new ATOM 0 HA SER A 21 10.408 -5.626 1.497 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.975 -7.763 2.795 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.758 -8.595 1.268 1.00 0.00 H new ATOM 0 HG SER A 21 11.931 -8.766 2.061 1.00 0.00 H new ATOM 266 N SER A 22 9.195 -7.281 -1.098 1.00 0.00 N ATOM 267 CA SER A 22 9.301 -7.433 -2.544 1.00 0.00 C ATOM 268 C SER A 22 8.319 -6.511 -3.260 1.00 0.00 C ATOM 269 O SER A 22 7.596 -5.741 -2.627 1.00 0.00 O ATOM 270 CB SER A 22 9.040 -8.885 -2.946 1.00 0.00 C ATOM 271 OG SER A 22 9.781 -9.780 -2.135 1.00 0.00 O ATOM 0 H SER A 22 8.432 -7.809 -0.674 1.00 0.00 H new ATOM 0 HA SER A 22 10.313 -7.158 -2.840 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.976 -9.105 -2.857 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.309 -9.030 -3.992 1.00 0.00 H new ATOM 0 HG SER A 22 9.595 -10.702 -2.411 1.00 0.00 H new ATOM 277 N LYS A 23 8.298 -6.594 -4.586 1.00 0.00 N ATOM 278 CA LYS A 23 7.405 -5.770 -5.392 1.00 0.00 C ATOM 279 C LYS A 23 6.067 -6.470 -5.610 1.00 0.00 C ATOM 280 O LYS A 23 5.007 -5.883 -5.395 1.00 0.00 O ATOM 281 CB LYS A 23 8.051 -5.450 -6.742 1.00 0.00 C ATOM 282 CG LYS A 23 7.228 -4.507 -7.602 1.00 0.00 C ATOM 283 CD LYS A 23 7.396 -3.062 -7.163 1.00 0.00 C ATOM 284 CE LYS A 23 6.219 -2.205 -7.604 1.00 0.00 C ATOM 285 NZ LYS A 23 4.984 -2.520 -6.834 1.00 0.00 N ATOM 0 H LYS A 23 8.890 -7.225 -5.126 1.00 0.00 H new ATOM 0 HA LYS A 23 7.225 -4.840 -4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.032 -5.008 -6.570 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.211 -6.380 -7.288 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.528 -4.609 -8.645 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.176 -4.786 -7.545 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.492 -3.019 -6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.318 -2.658 -7.581 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.468 -1.152 -7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.034 -2.361 -8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.263 -2.904 -7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.203 -3.223 -6.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.623 -1.653 -6.387 1.00 0.00 H new ATOM 299 N SER A 24 6.125 -7.728 -6.035 1.00 0.00 N ATOM 300 CA SER A 24 4.917 -8.506 -6.284 1.00 0.00 C ATOM 301 C SER A 24 3.922 -8.346 -5.139 1.00 0.00 C ATOM 302 O SER A 24 2.814 -7.843 -5.331 1.00 0.00 O ATOM 303 CB SER A 24 5.267 -9.985 -6.467 1.00 0.00 C ATOM 304 OG SER A 24 5.693 -10.248 -7.793 1.00 0.00 O ATOM 0 H SER A 24 6.995 -8.230 -6.214 1.00 0.00 H new ATOM 0 HA SER A 24 4.456 -8.132 -7.198 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.054 -10.265 -5.767 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.398 -10.599 -6.232 1.00 0.00 H new ATOM 0 HG SER A 24 5.912 -11.199 -7.884 1.00 0.00 H new ATOM 310 N TYR A 25 4.324 -8.776 -3.949 1.00 0.00 N ATOM 311 CA TYR A 25 3.468 -8.683 -2.773 1.00 0.00 C ATOM 312 C TYR A 25 2.671 -7.381 -2.781 1.00 0.00 C ATOM 313 O TYR A 25 1.444 -7.390 -2.670 1.00 0.00 O ATOM 314 CB TYR A 25 4.306 -8.772 -1.497 1.00 0.00 C ATOM 315 CG TYR A 25 4.851 -10.156 -1.226 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.028 -11.274 -1.292 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.189 -10.347 -0.904 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.521 -12.540 -1.045 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.692 -11.610 -0.657 1.00 0.00 C ATOM 320 CZ TYR A 25 5.854 -12.703 -0.729 1.00 0.00 C ATOM 321 OH TYR A 25 6.350 -13.963 -0.482 1.00 0.00 O ATOM 0 H TYR A 25 5.238 -9.193 -3.773 1.00 0.00 H new ATOM 0 HA TYR A 25 2.768 -9.518 -2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.137 -8.071 -1.569 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.697 -8.458 -0.649 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.984 -11.150 -1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.848 -9.493 -0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.867 -13.398 -1.099 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.735 -11.740 -0.409 1.00 0.00 H new ATOM 0 HH TYR A 25 7.306 -13.903 -0.276 1.00 0.00 H new ATOM 331 N LEU A 26 3.377 -6.264 -2.913 1.00 0.00 N ATOM 332 CA LEU A 26 2.737 -4.953 -2.937 1.00 0.00 C ATOM 333 C LEU A 26 1.676 -4.885 -4.031 1.00 0.00 C ATOM 334 O LEU A 26 0.516 -4.570 -3.764 1.00 0.00 O ATOM 335 CB LEU A 26 3.783 -3.858 -3.156 1.00 0.00 C ATOM 336 CG LEU A 26 3.238 -2.461 -3.458 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.434 -1.935 -2.279 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.374 -1.508 -3.799 1.00 0.00 C ATOM 0 H LEU A 26 4.393 -6.239 -3.005 1.00 0.00 H new ATOM 0 HA LEU A 26 2.250 -4.795 -1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.409 -3.798 -2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.429 -4.160 -3.980 1.00 0.00 H new ATOM 0 HG LEU A 26 2.576 -2.529 -4.321 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.054 -0.940 -2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.598 -2.605 -2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.073 -1.882 -1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.968 -0.519 -4.011 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.062 -1.445 -2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.908 -1.877 -4.675 1.00 0.00 H new ATOM 350 N ILE A 27 2.081 -5.183 -5.260 1.00 0.00 N ATOM 351 CA ILE A 27 1.164 -5.158 -6.393 1.00 0.00 C ATOM 352 C ILE A 27 -0.122 -5.914 -6.076 1.00 0.00 C ATOM 353 O ILE A 27 -1.213 -5.494 -6.460 1.00 0.00 O ATOM 354 CB ILE A 27 1.808 -5.769 -7.652 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.035 -4.955 -8.070 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.796 -5.832 -8.787 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.886 -5.639 -9.116 1.00 0.00 C ATOM 0 H ILE A 27 3.038 -5.445 -5.497 1.00 0.00 H new ATOM 0 HA ILE A 27 0.929 -4.111 -6.586 1.00 0.00 H new ATOM 0 HB ILE A 27 2.130 -6.784 -7.421 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.707 -3.990 -8.455 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.646 -4.756 -7.190 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.266 -6.266 -9.670 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.050 -6.449 -8.486 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.447 -4.826 -9.019 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.737 -5.005 -9.364 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.245 -6.592 -8.727 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.291 -5.814 -10.012 1.00 0.00 H new ATOM 369 N VAL A 28 0.015 -7.033 -5.370 1.00 0.00 N ATOM 370 CA VAL A 28 -1.136 -7.847 -4.998 1.00 0.00 C ATOM 371 C VAL A 28 -2.009 -7.130 -3.974 1.00 0.00 C ATOM 372 O VAL A 28 -3.237 -7.191 -4.037 1.00 0.00 O ATOM 373 CB VAL A 28 -0.699 -9.206 -4.421 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.911 -10.020 -3.994 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.136 -9.972 -5.437 1.00 0.00 C ATOM 0 H VAL A 28 0.911 -7.396 -5.045 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.712 -8.015 -5.908 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.083 -9.026 -3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.582 -10.977 -3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.465 -9.474 -3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.555 -10.193 -4.856 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.436 -10.930 -5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.454 -10.143 -6.338 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.024 -9.392 -5.689 1.00 0.00 H new ATOM 385 N HIS A 29 -1.366 -6.448 -3.031 1.00 0.00 N ATOM 386 CA HIS A 29 -2.084 -5.717 -1.993 1.00 0.00 C ATOM 387 C HIS A 29 -2.801 -4.505 -2.579 1.00 0.00 C ATOM 388 O HIS A 29 -4.009 -4.344 -2.406 1.00 0.00 O ATOM 389 CB HIS A 29 -1.119 -5.271 -0.894 1.00 0.00 C ATOM 390 CG HIS A 29 -1.731 -4.325 0.093 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.465 -4.744 1.182 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.714 -2.973 0.151 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.874 -3.691 1.867 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.431 -2.604 1.262 1.00 0.00 N ATOM 0 H HIS A 29 -0.350 -6.386 -2.964 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.830 -6.385 -1.562 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.754 -6.150 -0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.253 -4.794 -1.354 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.662 -5.716 1.422 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.227 -2.308 -0.547 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.469 -3.715 2.768 1.00 0.00 H new ATOM 402 N GLN A 30 -2.049 -3.656 -3.272 1.00 0.00 N ATOM 403 CA GLN A 30 -2.614 -2.458 -3.882 1.00 0.00 C ATOM 404 C GLN A 30 -3.978 -2.752 -4.498 1.00 0.00 C ATOM 405 O GLN A 30 -4.804 -1.854 -4.659 1.00 0.00 O ATOM 406 CB GLN A 30 -1.667 -1.909 -4.950 1.00 0.00 C ATOM 407 CG GLN A 30 -0.482 -1.146 -4.379 1.00 0.00 C ATOM 408 CD GLN A 30 0.241 -0.323 -5.426 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.334 0.043 -6.451 1.00 0.00 O ATOM 410 NE2 GLN A 30 1.510 -0.025 -5.172 1.00 0.00 N ATOM 0 H GLN A 30 -1.048 -3.775 -3.425 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.742 -1.709 -3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.298 -2.736 -5.556 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.226 -1.251 -5.615 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.828 -0.489 -3.581 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.217 -1.851 -3.930 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.947 -0.349 -4.309 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.047 0.528 -5.840 1.00 0.00 H new ATOM 419 N ARG A 31 -4.207 -4.016 -4.841 1.00 0.00 N ATOM 420 CA ARG A 31 -5.470 -4.428 -5.441 1.00 0.00 C ATOM 421 C ARG A 31 -6.639 -4.125 -4.508 1.00 0.00 C ATOM 422 O ARG A 31 -7.676 -3.621 -4.940 1.00 0.00 O ATOM 423 CB ARG A 31 -5.440 -5.922 -5.770 1.00 0.00 C ATOM 424 CG ARG A 31 -4.330 -6.311 -6.733 1.00 0.00 C ATOM 425 CD ARG A 31 -4.230 -7.820 -6.887 1.00 0.00 C ATOM 426 NE ARG A 31 -5.428 -8.388 -7.500 1.00 0.00 N ATOM 427 CZ ARG A 31 -5.556 -9.674 -7.808 1.00 0.00 C ATOM 428 NH1 ARG A 31 -4.566 -10.520 -7.561 1.00 0.00 N ATOM 429 NH2 ARG A 31 -6.678 -10.115 -8.363 1.00 0.00 N ATOM 0 H ARG A 31 -3.534 -4.772 -4.713 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.607 -3.863 -6.363 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.322 -6.487 -4.845 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.400 -6.210 -6.199 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.515 -5.856 -7.706 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.380 -5.917 -6.373 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.360 -8.065 -7.496 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.073 -8.275 -5.909 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.209 -7.763 -7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.703 -10.184 -7.133 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.667 -11.507 -7.799 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.442 -9.467 -8.553 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.776 -11.102 -8.599 1.00 0.00 H new ATOM 443 N ILE A 32 -6.464 -4.438 -3.228 1.00 0.00 N ATOM 444 CA ILE A 32 -7.504 -4.199 -2.235 1.00 0.00 C ATOM 445 C ILE A 32 -7.942 -2.738 -2.238 1.00 0.00 C ATOM 446 O ILE A 32 -8.962 -2.383 -1.646 1.00 0.00 O ATOM 447 CB ILE A 32 -7.029 -4.578 -0.820 1.00 0.00 C ATOM 448 CG1 ILE A 32 -6.010 -3.556 -0.310 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.430 -5.976 -0.819 1.00 0.00 C ATOM 450 CD1 ILE A 32 -6.074 -3.332 1.184 1.00 0.00 C ATOM 0 H ILE A 32 -5.612 -4.857 -2.855 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.350 -4.830 -2.506 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.889 -4.572 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -5.007 -3.891 -0.576 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.174 -2.606 -0.819 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.099 -6.229 0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.182 -6.694 -1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.579 -6.008 -1.499 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.324 -2.596 1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -7.065 -2.967 1.455 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.879 -4.271 1.701 1.00 0.00 H new ATOM 462 N HIS A 33 -7.166 -1.895 -2.911 1.00 0.00 N ATOM 463 CA HIS A 33 -7.475 -0.472 -2.994 1.00 0.00 C ATOM 464 C HIS A 33 -7.890 -0.088 -4.411 1.00 0.00 C ATOM 465 O HIS A 33 -7.804 1.077 -4.801 1.00 0.00 O ATOM 466 CB HIS A 33 -6.268 0.360 -2.561 1.00 0.00 C ATOM 467 CG HIS A 33 -5.819 0.080 -1.160 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.577 0.392 -0.051 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.684 -0.487 -0.690 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.927 0.030 1.040 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.775 -0.507 0.680 1.00 0.00 N ATOM 0 H HIS A 33 -6.319 -2.172 -3.407 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.308 -0.267 -2.322 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.441 0.168 -3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.516 1.418 -2.650 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.860 -0.855 -1.282 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.278 0.152 2.054 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.068 -0.876 1.316 1.00 0.00 H new