USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot 139:sc= -0.78 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -1.1 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -0.67 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -2.99! C(o=-14!,f=-18!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -8.54! C(o=-14!,f=-16!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.407 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 24 GLN : amide:sc= -0.0825 X(o=-0.083,f=-0.043) USER MOD Single : A 27 HIS : no HD1:sc= -0.205 X(o=-0.2,f=-0.061) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.271 K(o=0.27,f=-4.7!) USER MOD Single : A 32 GLN : amide:sc= -0.675 K(o=-0.67,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.886 -9.323 0.944 1.00 0.00 N ATOM 103 CA LYS A 11 -3.682 -8.106 1.058 1.00 0.00 C ATOM 104 C LYS A 11 -4.398 -7.800 -0.253 1.00 0.00 C ATOM 105 O LYS A 11 -3.951 -8.179 -1.336 1.00 0.00 O ATOM 106 CB LYS A 11 -2.792 -6.926 1.454 1.00 0.00 C ATOM 107 CG LYS A 11 -2.152 -7.078 2.823 1.00 0.00 C ATOM 108 CD LYS A 11 -0.852 -6.299 2.921 1.00 0.00 C ATOM 109 CE LYS A 11 -0.428 -6.102 4.368 1.00 0.00 C ATOM 110 NZ LYS A 11 0.402 -7.235 4.862 1.00 0.00 N ATOM 0 HA LYS A 11 -4.432 -8.263 1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.007 -6.807 0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.387 -6.013 1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.844 -6.730 3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.961 -8.133 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.068 -6.828 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.971 -5.328 2.440 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.135 -5.173 4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.314 -6.000 4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.671 -7.063 5.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.144 -8.118 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.260 -7.317 4.280 1.00 0.00 H new ATOM 124 N PRO A 12 -5.535 -7.095 -0.157 1.00 0.00 N ATOM 125 CA PRO A 12 -6.336 -6.720 -1.326 1.00 0.00 C ATOM 126 C PRO A 12 -5.644 -5.671 -2.190 1.00 0.00 C ATOM 127 O PRO A 12 -6.057 -5.414 -3.321 1.00 0.00 O ATOM 128 CB PRO A 12 -7.615 -6.148 -0.711 1.00 0.00 C ATOM 129 CG PRO A 12 -7.206 -5.670 0.639 1.00 0.00 C ATOM 130 CD PRO A 12 -6.127 -6.610 1.101 1.00 0.00 C ATOM 0 HA PRO A 12 -6.509 -7.566 -1.991 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.015 -5.333 -1.315 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.395 -6.906 -0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.838 -4.645 0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.051 -5.676 1.328 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.390 -6.101 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.534 -7.428 1.695 1.00 0.00 H new ATOM 138 N PHE A 13 -4.590 -5.069 -1.650 1.00 0.00 N ATOM 139 CA PHE A 13 -3.841 -4.047 -2.372 1.00 0.00 C ATOM 140 C PHE A 13 -2.353 -4.384 -2.405 1.00 0.00 C ATOM 141 O PHE A 13 -1.815 -4.964 -1.462 1.00 0.00 O ATOM 142 CB PHE A 13 -4.051 -2.677 -1.724 1.00 0.00 C ATOM 143 CG PHE A 13 -5.481 -2.400 -1.356 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.462 -2.341 -2.333 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.844 -2.199 -0.034 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.779 -2.087 -1.998 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.159 -1.945 0.307 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.127 -1.888 -0.677 1.00 0.00 C ATOM 0 H PHE A 13 -4.235 -5.271 -0.715 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.211 -4.017 -3.397 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.434 -2.610 -0.828 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.704 -1.903 -2.409 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.195 -2.495 -3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.091 -2.241 0.739 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.534 -2.044 -2.769 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.429 -1.791 1.341 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.155 -1.688 -0.413 1.00 0.00 H new ATOM 158 N LYS A 14 -1.694 -4.017 -3.498 1.00 0.00 N ATOM 159 CA LYS A 14 -0.268 -4.278 -3.656 1.00 0.00 C ATOM 160 C LYS A 14 0.364 -3.283 -4.624 1.00 0.00 C ATOM 161 O LYS A 14 -0.066 -3.159 -5.771 1.00 0.00 O ATOM 162 CB LYS A 14 -0.043 -5.707 -4.158 1.00 0.00 C ATOM 163 CG LYS A 14 1.414 -6.137 -4.135 1.00 0.00 C ATOM 164 CD LYS A 14 1.667 -7.298 -5.082 1.00 0.00 C ATOM 165 CE LYS A 14 3.152 -7.600 -5.209 1.00 0.00 C ATOM 166 NZ LYS A 14 3.465 -8.322 -6.474 1.00 0.00 N ATOM 0 H LYS A 14 -2.125 -3.537 -4.289 1.00 0.00 H new ATOM 0 HA LYS A 14 0.207 -4.162 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.626 -6.395 -3.545 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.421 -5.789 -5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.047 -5.295 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.693 -6.425 -3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.144 -8.184 -4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.257 -7.064 -6.064 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.716 -6.668 -5.173 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.475 -8.201 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.487 -8.509 -6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.946 -9.223 -6.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.181 -7.738 -7.286 1.00 0.00 H new ATOM 180 N CYS A 15 1.388 -2.578 -4.156 1.00 0.00 N ATOM 181 CA CYS A 15 2.080 -1.594 -4.980 1.00 0.00 C ATOM 182 C CYS A 15 2.945 -2.280 -6.034 1.00 0.00 C ATOM 183 O CYS A 15 3.575 -3.302 -5.767 1.00 0.00 O ATOM 184 CB CYS A 15 2.947 -0.685 -4.106 1.00 0.00 C ATOM 185 SG CYS A 15 4.298 0.142 -5.005 1.00 0.00 S ATOM 0 H CYS A 15 1.757 -2.670 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 15 1.329 -0.989 -5.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.312 0.073 -3.648 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.373 -1.277 -3.296 1.00 0.00 H new ATOM 0 HG CYS A 15 4.398 1.374 -4.601 1.00 0.00 H new ATOM 190 N GLY A 16 2.969 -1.708 -7.234 1.00 0.00 N ATOM 191 CA GLY A 16 3.759 -2.277 -8.311 1.00 0.00 C ATOM 192 C GLY A 16 5.094 -1.579 -8.482 1.00 0.00 C ATOM 193 O GLY A 16 6.047 -2.167 -8.991 1.00 0.00 O ATOM 0 H GLY A 16 2.456 -0.861 -7.480 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.929 -3.335 -8.113 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.197 -2.213 -9.243 1.00 0.00 H new ATOM 197 N GLU A 17 5.162 -0.322 -8.056 1.00 0.00 N ATOM 198 CA GLU A 17 6.390 0.457 -8.167 1.00 0.00 C ATOM 199 C GLU A 17 7.566 -0.291 -7.546 1.00 0.00 C ATOM 200 O GLU A 17 8.559 -0.577 -8.217 1.00 0.00 O ATOM 201 CB GLU A 17 6.221 1.817 -7.487 1.00 0.00 C ATOM 202 CG GLU A 17 5.236 2.733 -8.195 1.00 0.00 C ATOM 203 CD GLU A 17 5.689 3.109 -9.592 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.556 2.268 -10.505 1.00 0.00 O ATOM 205 OE2 GLU A 17 6.176 4.244 -9.772 1.00 0.00 O ATOM 0 H GLU A 17 4.382 0.179 -7.631 1.00 0.00 H new ATOM 0 HA GLU A 17 6.597 0.612 -9.226 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.887 1.662 -6.461 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.191 2.311 -7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.265 2.241 -8.252 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.100 3.639 -7.605 1.00 0.00 H new ATOM 212 N CYS A 18 7.448 -0.605 -6.261 1.00 0.00 N ATOM 213 CA CYS A 18 8.501 -1.319 -5.548 1.00 0.00 C ATOM 214 C CYS A 18 8.042 -2.722 -5.162 1.00 0.00 C ATOM 215 O CYS A 18 8.784 -3.692 -5.311 1.00 0.00 O ATOM 216 CB CYS A 18 8.913 -0.543 -4.295 1.00 0.00 C ATOM 217 SG CYS A 18 7.610 -0.434 -3.026 1.00 0.00 S ATOM 0 H CYS A 18 6.633 -0.376 -5.691 1.00 0.00 H new ATOM 0 HA CYS A 18 9.360 -1.407 -6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.791 -1.018 -3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.208 0.465 -4.586 1.00 0.00 H new ATOM 0 HG CYS A 18 6.460 -0.239 -3.600 1.00 0.00 H new ATOM 222 N GLY A 19 6.812 -2.822 -4.666 1.00 0.00 N ATOM 223 CA GLY A 19 6.275 -4.109 -4.267 1.00 0.00 C ATOM 224 C GLY A 19 5.851 -4.135 -2.812 1.00 0.00 C ATOM 225 O GLY A 19 6.153 -5.083 -2.086 1.00 0.00 O ATOM 0 H GLY A 19 6.178 -2.034 -4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.419 -4.353 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.026 -4.881 -4.437 1.00 0.00 H new ATOM 229 N LYS A 20 5.151 -3.091 -2.383 1.00 0.00 N ATOM 230 CA LYS A 20 4.685 -2.997 -1.005 1.00 0.00 C ATOM 231 C LYS A 20 3.166 -3.122 -0.934 1.00 0.00 C ATOM 232 O LYS A 20 2.441 -2.383 -1.599 1.00 0.00 O ATOM 233 CB LYS A 20 5.126 -1.669 -0.385 1.00 0.00 C ATOM 234 CG LYS A 20 6.516 -1.716 0.227 1.00 0.00 C ATOM 235 CD LYS A 20 6.678 -0.673 1.321 1.00 0.00 C ATOM 236 CE LYS A 20 8.144 -0.434 1.649 1.00 0.00 C ATOM 237 NZ LYS A 20 8.330 0.033 3.051 1.00 0.00 N ATOM 0 H LYS A 20 4.894 -2.298 -2.970 1.00 0.00 H new ATOM 0 HA LYS A 20 5.127 -3.819 -0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.101 -0.894 -1.151 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.409 -1.381 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.700 -2.708 0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.263 -1.549 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.217 0.263 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.152 -1.000 2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.705 -1.356 1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.554 0.307 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.342 0.184 3.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.815 0.926 3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.962 -0.685 3.708 1.00 0.00 H new ATOM 251 N SER A 21 2.692 -4.062 -0.123 1.00 0.00 N ATOM 252 CA SER A 21 1.259 -4.286 0.033 1.00 0.00 C ATOM 253 C SER A 21 0.759 -3.705 1.353 1.00 0.00 C ATOM 254 O SER A 21 1.516 -3.582 2.316 1.00 0.00 O ATOM 255 CB SER A 21 0.945 -5.782 -0.031 1.00 0.00 C ATOM 256 OG SER A 21 1.734 -6.508 0.895 1.00 0.00 O ATOM 0 H SER A 21 3.279 -4.681 0.436 1.00 0.00 H new ATOM 0 HA SER A 21 0.746 -3.780 -0.784 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.112 -5.944 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.129 -6.153 -1.039 1.00 0.00 H new ATOM 0 HG SER A 21 1.514 -7.461 0.836 1.00 0.00 H new ATOM 262 N TYR A 22 -0.521 -3.351 1.388 1.00 0.00 N ATOM 263 CA TYR A 22 -1.123 -2.782 2.588 1.00 0.00 C ATOM 264 C TYR A 22 -2.529 -3.332 2.805 1.00 0.00 C ATOM 265 O TYR A 22 -3.366 -3.300 1.905 1.00 0.00 O ATOM 266 CB TYR A 22 -1.171 -1.256 2.484 1.00 0.00 C ATOM 267 CG TYR A 22 0.194 -0.611 2.407 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.960 -0.695 1.251 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.718 0.083 3.491 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.208 -0.108 1.177 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.965 0.674 3.425 1.00 0.00 C ATOM 272 CZ TYR A 22 2.706 0.576 2.266 1.00 0.00 C ATOM 273 OH TYR A 22 3.949 1.163 2.196 1.00 0.00 O ATOM 0 H TYR A 22 -1.161 -3.448 0.600 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.507 -3.063 3.442 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.745 -0.978 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.703 -0.858 3.348 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.573 -1.229 0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.141 0.162 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.791 -0.184 0.271 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.357 1.210 4.277 1.00 0.00 H new ATOM 0 HH TYR A 22 4.150 1.606 3.047 1.00 0.00 H new ATOM 283 N ASN A 23 -2.780 -3.837 4.009 1.00 0.00 N ATOM 284 CA ASN A 23 -4.084 -4.395 4.347 1.00 0.00 C ATOM 285 C ASN A 23 -5.193 -3.379 4.093 1.00 0.00 C ATOM 286 O ASN A 23 -6.358 -3.744 3.935 1.00 0.00 O ATOM 287 CB ASN A 23 -4.109 -4.837 5.812 1.00 0.00 C ATOM 288 CG ASN A 23 -5.205 -5.847 6.093 1.00 0.00 C ATOM 289 OD1 ASN A 23 -5.271 -6.900 5.458 1.00 0.00 O ATOM 290 ND2 ASN A 23 -6.071 -5.530 7.048 1.00 0.00 N ATOM 0 H ASN A 23 -2.098 -3.871 4.766 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.256 -5.262 3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.144 -5.270 6.074 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.251 -3.964 6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.830 -6.170 7.281 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.978 -4.646 7.548 1.00 0.00 H new ATOM 297 N GLN A 24 -4.822 -2.103 4.055 1.00 0.00 N ATOM 298 CA GLN A 24 -5.786 -1.034 3.820 1.00 0.00 C ATOM 299 C GLN A 24 -5.504 -0.329 2.497 1.00 0.00 C ATOM 300 O GLN A 24 -4.384 -0.367 1.988 1.00 0.00 O ATOM 301 CB GLN A 24 -5.750 -0.024 4.968 1.00 0.00 C ATOM 302 CG GLN A 24 -6.441 -0.513 6.230 1.00 0.00 C ATOM 303 CD GLN A 24 -7.951 -0.517 6.105 1.00 0.00 C ATOM 304 OE1 GLN A 24 -8.605 0.506 6.309 1.00 0.00 O ATOM 305 NE2 GLN A 24 -8.515 -1.671 5.767 1.00 0.00 N ATOM 0 H GLN A 24 -3.862 -1.784 4.184 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.780 -1.479 3.769 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.712 0.212 5.201 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.222 0.902 4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.097 -1.521 6.460 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.151 0.122 7.067 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.935 -2.495 5.607 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.528 -1.734 5.667 1.00 0.00 H new ATOM 314 N ARG A 25 -6.528 0.314 1.945 1.00 0.00 N ATOM 315 CA ARG A 25 -6.391 1.027 0.681 1.00 0.00 C ATOM 316 C ARG A 25 -5.785 2.410 0.900 1.00 0.00 C ATOM 317 O ARG A 25 -4.835 2.798 0.219 1.00 0.00 O ATOM 318 CB ARG A 25 -7.752 1.158 -0.005 1.00 0.00 C ATOM 319 CG ARG A 25 -7.668 1.198 -1.522 1.00 0.00 C ATOM 320 CD ARG A 25 -7.499 2.620 -2.034 1.00 0.00 C ATOM 321 NE ARG A 25 -8.700 3.424 -1.821 1.00 0.00 N ATOM 322 CZ ARG A 25 -8.695 4.751 -1.769 1.00 0.00 C ATOM 323 NH1 ARG A 25 -7.560 5.420 -1.914 1.00 0.00 N ATOM 324 NH2 ARG A 25 -9.829 5.412 -1.572 1.00 0.00 N ATOM 0 H ARG A 25 -7.462 0.356 2.354 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.722 0.453 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.382 0.320 0.294 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.241 2.066 0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.829 0.588 -1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.571 0.761 -1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.654 3.089 -1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.262 2.597 -3.098 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.590 2.940 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.687 4.916 -2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.560 6.439 -1.874 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.705 4.901 -1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.825 6.431 -1.532 1.00 0.00 H new ATOM 338 N VAL A 26 -6.341 3.151 1.853 1.00 0.00 N ATOM 339 CA VAL A 26 -5.855 4.490 2.162 1.00 0.00 C ATOM 340 C VAL A 26 -4.386 4.461 2.570 1.00 0.00 C ATOM 341 O VAL A 26 -3.709 5.490 2.566 1.00 0.00 O ATOM 342 CB VAL A 26 -6.677 5.139 3.292 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.780 4.200 4.484 1.00 0.00 C ATOM 344 CG2 VAL A 26 -6.062 6.469 3.701 1.00 0.00 C ATOM 0 H VAL A 26 -7.129 2.846 2.425 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.966 5.084 1.255 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.685 5.329 2.922 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.364 4.675 5.272 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.269 3.275 4.178 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.781 3.976 4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.655 6.914 4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.043 6.306 4.053 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.046 7.142 2.843 1.00 0.00 H new ATOM 354 N HIS A 27 -3.898 3.276 2.922 1.00 0.00 N ATOM 355 CA HIS A 27 -2.508 3.112 3.331 1.00 0.00 C ATOM 356 C HIS A 27 -1.601 2.930 2.117 1.00 0.00 C ATOM 357 O HIS A 27 -0.421 3.281 2.152 1.00 0.00 O ATOM 358 CB HIS A 27 -2.368 1.914 4.271 1.00 0.00 C ATOM 359 CG HIS A 27 -2.598 2.252 5.711 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.569 1.312 6.719 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.860 3.437 6.312 1.00 0.00 C ATOM 362 CE1 HIS A 27 -2.805 1.903 7.877 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.985 3.193 7.657 1.00 0.00 N ATOM 0 H HIS A 27 -4.445 2.415 2.932 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.202 4.016 3.858 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.076 1.142 3.970 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.369 1.491 4.161 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.953 4.396 5.824 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.844 1.415 8.839 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.184 3.894 8.371 1.00 0.00 H new ATOM 371 N LEU A 28 -2.160 2.378 1.046 1.00 0.00 N ATOM 372 CA LEU A 28 -1.402 2.149 -0.179 1.00 0.00 C ATOM 373 C LEU A 28 -1.172 3.456 -0.931 1.00 0.00 C ATOM 374 O LEU A 28 -0.032 3.858 -1.166 1.00 0.00 O ATOM 375 CB LEU A 28 -2.137 1.153 -1.078 1.00 0.00 C ATOM 376 CG LEU A 28 -1.602 1.013 -2.504 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.449 0.023 -2.546 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.713 0.582 -3.451 1.00 0.00 C ATOM 0 H LEU A 28 -3.135 2.081 1.001 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.432 1.735 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.106 0.173 -0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.185 1.448 -1.132 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.232 1.985 -2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.081 -0.064 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.355 0.374 -1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.794 -0.952 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.314 0.488 -4.461 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.114 -0.379 -3.128 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.508 1.328 -3.443 1.00 0.00 H new ATOM 390 N THR A 29 -2.263 4.118 -1.304 1.00 0.00 N ATOM 391 CA THR A 29 -2.181 5.381 -2.027 1.00 0.00 C ATOM 392 C THR A 29 -1.184 6.328 -1.369 1.00 0.00 C ATOM 393 O THR A 29 -0.504 7.096 -2.048 1.00 0.00 O ATOM 394 CB THR A 29 -3.555 6.073 -2.105 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.605 6.934 -3.249 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.826 6.881 -0.845 1.00 0.00 C ATOM 0 H THR A 29 -3.214 3.800 -1.117 1.00 0.00 H new ATOM 0 HA THR A 29 -1.842 5.146 -3.036 1.00 0.00 H new ATOM 0 HB THR A 29 -4.321 5.303 -2.196 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.482 7.369 -3.293 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.802 7.361 -0.923 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.815 6.219 0.021 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.055 7.643 -0.729 1.00 0.00 H new ATOM 404 N GLN A 30 -1.102 6.266 -0.044 1.00 0.00 N ATOM 405 CA GLN A 30 -0.187 7.119 0.705 1.00 0.00 C ATOM 406 C GLN A 30 1.260 6.689 0.486 1.00 0.00 C ATOM 407 O GLN A 30 2.171 7.518 0.482 1.00 0.00 O ATOM 408 CB GLN A 30 -0.524 7.079 2.196 1.00 0.00 C ATOM 409 CG GLN A 30 -1.645 8.026 2.593 1.00 0.00 C ATOM 410 CD GLN A 30 -1.149 9.430 2.879 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.222 9.917 2.232 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.764 10.088 3.855 1.00 0.00 N ATOM 0 H GLN A 30 -1.658 5.634 0.533 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.302 8.140 0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.805 6.062 2.469 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.370 7.327 2.769 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.385 8.062 1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.149 7.636 3.477 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.528 9.646 4.366 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.472 11.036 4.094 1.00 0.00 H new ATOM 421 N HIS A 31 1.465 5.388 0.305 1.00 0.00 N ATOM 422 CA HIS A 31 2.801 4.848 0.085 1.00 0.00 C ATOM 423 C HIS A 31 3.277 5.136 -1.336 1.00 0.00 C ATOM 424 O HIS A 31 4.453 5.419 -1.560 1.00 0.00 O ATOM 425 CB HIS A 31 2.815 3.341 0.345 1.00 0.00 C ATOM 426 CG HIS A 31 3.922 2.622 -0.362 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.220 2.595 0.104 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.919 1.897 -1.505 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.968 1.888 -0.724 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.203 1.452 -1.708 1.00 0.00 N ATOM 0 H HIS A 31 0.723 4.689 0.306 1.00 0.00 H new ATOM 0 HA HIS A 31 3.482 5.335 0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.906 3.166 1.417 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.860 2.918 0.033 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.551 3.050 0.955 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.066 1.704 -2.139 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.026 1.699 -0.615 1.00 0.00 H new ATOM 438 N GLN A 32 2.355 5.060 -2.290 1.00 0.00 N ATOM 439 CA GLN A 32 2.682 5.311 -3.689 1.00 0.00 C ATOM 440 C GLN A 32 3.315 6.687 -3.861 1.00 0.00 C ATOM 441 O GLN A 32 3.954 6.964 -4.876 1.00 0.00 O ATOM 442 CB GLN A 32 1.426 5.201 -4.555 1.00 0.00 C ATOM 443 CG GLN A 32 0.909 3.779 -4.700 1.00 0.00 C ATOM 444 CD GLN A 32 -0.475 3.721 -5.316 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.257 4.665 -5.203 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.785 2.609 -5.973 1.00 0.00 N ATOM 0 H GLN A 32 1.377 4.827 -2.120 1.00 0.00 H new ATOM 0 HA GLN A 32 3.402 4.558 -4.009 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.641 5.822 -4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.641 5.603 -5.545 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.601 3.206 -5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.886 3.303 -3.720 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.106 1.851 -6.042 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.702 2.513 -6.409 1.00 0.00 H new ATOM 455 N ARG A 33 3.131 7.547 -2.864 1.00 0.00 N ATOM 456 CA ARG A 33 3.683 8.895 -2.907 1.00 0.00 C ATOM 457 C ARG A 33 5.208 8.858 -2.945 1.00 0.00 C ATOM 458 O ARG A 33 5.856 9.853 -3.270 1.00 0.00 O ATOM 459 CB ARG A 33 3.212 9.701 -1.695 1.00 0.00 C ATOM 460 CG ARG A 33 1.732 10.043 -1.729 1.00 0.00 C ATOM 461 CD ARG A 33 1.295 10.755 -0.458 1.00 0.00 C ATOM 462 NE ARG A 33 1.607 12.181 -0.495 1.00 0.00 N ATOM 463 CZ ARG A 33 1.653 12.952 0.586 1.00 0.00 C ATOM 464 NH1 ARG A 33 1.410 12.436 1.783 1.00 0.00 N ATOM 465 NH2 ARG A 33 1.945 14.241 0.471 1.00 0.00 N ATOM 0 H ARG A 33 2.604 7.334 -2.017 1.00 0.00 H new ATOM 0 HA ARG A 33 3.326 9.377 -3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.425 9.135 -0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.788 10.624 -1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.523 10.676 -2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.149 9.130 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.222 10.622 -0.319 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.787 10.298 0.401 1.00 0.00 H new ATOM 0 HE ARG A 33 1.800 12.609 -1.401 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.187 11.445 1.875 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.446 13.030 2.611 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.134 14.641 -0.448 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.980 14.832 1.302 1.00 0.00 H new ATOM 479 N VAL A 34 5.775 7.703 -2.610 1.00 0.00 N ATOM 480 CA VAL A 34 7.224 7.536 -2.606 1.00 0.00 C ATOM 481 C VAL A 34 7.753 7.297 -4.016 1.00 0.00 C ATOM 482 O VAL A 34 8.956 7.386 -4.262 1.00 0.00 O ATOM 483 CB VAL A 34 7.650 6.362 -1.704 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.254 6.628 -0.260 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.042 5.060 -2.202 1.00 0.00 C ATOM 0 H VAL A 34 5.253 6.870 -2.338 1.00 0.00 H new ATOM 0 HA VAL A 34 7.649 8.460 -2.213 1.00 0.00 H new ATOM 0 HB VAL A 34 8.735 6.268 -1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.563 5.788 0.363 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.742 7.538 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.173 6.749 -0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.353 4.241 -1.553 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.955 5.138 -2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.381 4.866 -3.219 1.00 0.00 H new ATOM 495 N HIS A 35 6.846 6.995 -4.939 1.00 0.00 N ATOM 496 CA HIS A 35 7.222 6.745 -6.326 1.00 0.00 C ATOM 497 C HIS A 35 6.735 7.872 -7.233 1.00 0.00 C ATOM 498 O HIS A 35 6.531 7.675 -8.431 1.00 0.00 O ATOM 499 CB HIS A 35 6.647 5.409 -6.799 1.00 0.00 C ATOM 500 CG HIS A 35 6.770 4.312 -5.788 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.984 3.827 -5.348 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.823 3.606 -5.127 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.778 2.868 -4.463 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.474 2.715 -4.310 1.00 0.00 N ATOM 0 H HIS A 35 5.846 6.917 -4.752 1.00 0.00 H new ATOM 0 HA HIS A 35 8.310 6.704 -6.380 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.595 5.544 -7.050 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.157 5.107 -7.714 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.754 3.722 -5.224 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.545 2.305 -3.952 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.025 2.044 -3.687 1.00 0.00 H new