USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 12 CYS SG : rot 36:sc= -1.67 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= -1.27 USER MOD Set 1.3: A 28 HIS : no HD1:sc= 0.076 K(o=-6.6,f=-13) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -3.7! C(o=-6.6!,f=-11!) USER MOD Set 2.1: A 23 HIS : no HD1:sc= -2.01 X(o=-2,f=-2.5) USER MOD Set 2.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 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 22 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.568) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.222 -5.928 -1.314 1.00 0.00 N ATOM 108 CA PHE A 10 -7.132 -5.103 -1.822 1.00 0.00 C ATOM 109 C PHE A 10 -5.786 -5.599 -1.301 1.00 0.00 C ATOM 110 O PHE A 10 -5.492 -5.499 -0.110 1.00 0.00 O ATOM 111 CB PHE A 10 -7.340 -3.642 -1.419 1.00 0.00 C ATOM 112 CG PHE A 10 -8.317 -2.911 -2.295 1.00 0.00 C ATOM 113 CD1 PHE A 10 -7.901 -2.328 -3.481 1.00 0.00 C ATOM 114 CD2 PHE A 10 -9.650 -2.808 -1.933 1.00 0.00 C ATOM 115 CE1 PHE A 10 -8.797 -1.655 -4.291 1.00 0.00 C ATOM 116 CE2 PHE A 10 -10.551 -2.137 -2.739 1.00 0.00 C ATOM 117 CZ PHE A 10 -10.124 -1.559 -3.918 1.00 0.00 C ATOM 0 HA PHE A 10 -7.130 -5.176 -2.910 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.691 -3.604 -0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.381 -3.125 -1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.865 -2.400 -3.776 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.989 -3.257 -1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.460 -1.205 -5.213 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.588 -2.065 -2.447 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.826 -1.033 -4.548 1.00 0.00 H new ATOM 127 N THR A 11 -4.971 -6.136 -2.204 1.00 0.00 N ATOM 128 CA THR A 11 -3.657 -6.649 -1.837 1.00 0.00 C ATOM 129 C THR A 11 -2.586 -5.574 -1.984 1.00 0.00 C ATOM 130 O THR A 11 -2.663 -4.723 -2.870 1.00 0.00 O ATOM 131 CB THR A 11 -3.269 -7.865 -2.700 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.386 -8.752 -2.828 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.092 -8.610 -2.087 1.00 0.00 C ATOM 0 H THR A 11 -5.198 -6.227 -3.194 1.00 0.00 H new ATOM 0 HA THR A 11 -3.718 -6.957 -0.793 1.00 0.00 H new ATOM 0 HB THR A 11 -2.977 -7.504 -3.686 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.131 -9.521 -3.379 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.836 -9.464 -2.714 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.234 -7.941 -2.018 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.362 -8.959 -1.090 1.00 0.00 H new ATOM 141 N CYS A 12 -1.587 -5.619 -1.109 1.00 0.00 N ATOM 142 CA CYS A 12 -0.499 -4.649 -1.141 1.00 0.00 C ATOM 143 C CYS A 12 0.708 -5.209 -1.888 1.00 0.00 C ATOM 144 O CYS A 12 1.240 -6.258 -1.528 1.00 0.00 O ATOM 145 CB CYS A 12 -0.095 -4.258 0.283 1.00 0.00 C ATOM 146 SG CYS A 12 1.071 -2.860 0.367 1.00 0.00 S ATOM 0 H CYS A 12 -1.508 -6.317 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.851 -3.763 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.992 -4.003 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.354 -5.122 0.772 1.00 0.00 H new ATOM 0 HG CYS A 12 0.793 -2.006 -0.572 1.00 0.00 H new ATOM 151 N GLU A 13 1.134 -4.500 -2.929 1.00 0.00 N ATOM 152 CA GLU A 13 2.278 -4.927 -3.726 1.00 0.00 C ATOM 153 C GLU A 13 3.586 -4.462 -3.094 1.00 0.00 C ATOM 154 O GLU A 13 4.576 -4.230 -3.789 1.00 0.00 O ATOM 155 CB GLU A 13 2.165 -4.382 -5.152 1.00 0.00 C ATOM 156 CG GLU A 13 2.276 -2.870 -5.236 1.00 0.00 C ATOM 157 CD GLU A 13 2.372 -2.370 -6.664 1.00 0.00 C ATOM 158 OE1 GLU A 13 2.753 -3.167 -7.547 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.067 -1.182 -6.899 1.00 0.00 O ATOM 0 H GLU A 13 0.705 -3.628 -3.240 1.00 0.00 H new ATOM 0 HA GLU A 13 2.279 -6.016 -3.760 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.946 -4.830 -5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.210 -4.692 -5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.408 -2.419 -4.755 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.155 -2.543 -4.681 1.00 0.00 H new ATOM 166 N TYR A 14 3.583 -4.329 -1.772 1.00 0.00 N ATOM 167 CA TYR A 14 4.768 -3.889 -1.046 1.00 0.00 C ATOM 168 C TYR A 14 5.150 -4.896 0.034 1.00 0.00 C ATOM 169 O TYR A 14 6.327 -5.208 0.221 1.00 0.00 O ATOM 170 CB TYR A 14 4.525 -2.516 -0.415 1.00 0.00 C ATOM 171 CG TYR A 14 4.280 -1.420 -1.427 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.066 -1.324 -2.096 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.262 -0.480 -1.713 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.838 -0.324 -3.022 1.00 0.00 C ATOM 175 CE2 TYR A 14 5.042 0.524 -2.636 1.00 0.00 C ATOM 176 CZ TYR A 14 3.829 0.598 -3.289 1.00 0.00 C ATOM 177 OH TYR A 14 3.605 1.596 -4.209 1.00 0.00 O ATOM 0 H TYR A 14 2.773 -4.520 -1.182 1.00 0.00 H new ATOM 0 HA TYR A 14 5.591 -3.815 -1.756 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.667 -2.580 0.254 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.387 -2.249 0.196 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.287 -2.043 -1.889 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.214 -0.535 -1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.889 -0.264 -3.534 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.816 1.248 -2.845 1.00 0.00 H new ATOM 0 HH TYR A 14 4.402 2.161 -4.279 1.00 0.00 H new ATOM 187 N CYS A 15 4.147 -5.403 0.743 1.00 0.00 N ATOM 188 CA CYS A 15 4.375 -6.376 1.805 1.00 0.00 C ATOM 189 C CYS A 15 3.442 -7.574 1.654 1.00 0.00 C ATOM 190 O CYS A 15 3.339 -8.410 2.551 1.00 0.00 O ATOM 191 CB CYS A 15 4.170 -5.725 3.174 1.00 0.00 C ATOM 192 SG CYS A 15 2.534 -4.952 3.392 1.00 0.00 S ATOM 0 H CYS A 15 3.168 -5.156 0.601 1.00 0.00 H new ATOM 0 HA CYS A 15 5.404 -6.727 1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.309 -6.480 3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.940 -4.969 3.324 1.00 0.00 H new ATOM 0 HG CYS A 15 2.201 -4.326 2.302 1.00 0.00 H new ATOM 197 N ASN A 16 2.765 -7.650 0.513 1.00 0.00 N ATOM 198 CA ASN A 16 1.841 -8.746 0.244 1.00 0.00 C ATOM 199 C ASN A 16 0.729 -8.788 1.288 1.00 0.00 C ATOM 200 O ASN A 16 0.214 -9.856 1.620 1.00 0.00 O ATOM 201 CB ASN A 16 2.590 -10.080 0.226 1.00 0.00 C ATOM 202 CG ASN A 16 3.337 -10.306 -1.074 1.00 0.00 C ATOM 203 OD1 ASN A 16 2.920 -11.107 -1.911 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.447 -9.599 -1.249 1.00 0.00 N ATOM 0 H ASN A 16 2.839 -6.966 -0.240 1.00 0.00 H new ATOM 0 HA ASN A 16 1.391 -8.577 -0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.295 -10.109 1.057 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.881 -10.894 0.381 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.992 -9.708 -2.104 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.755 -8.946 -0.528 1.00 0.00 H new ATOM 211 N LYS A 17 0.363 -7.619 1.802 1.00 0.00 N ATOM 212 CA LYS A 17 -0.689 -7.520 2.807 1.00 0.00 C ATOM 213 C LYS A 17 -2.022 -7.148 2.164 1.00 0.00 C ATOM 214 O LYS A 17 -2.092 -6.238 1.339 1.00 0.00 O ATOM 215 CB LYS A 17 -0.314 -6.481 3.866 1.00 0.00 C ATOM 216 CG LYS A 17 -1.431 -6.189 4.853 1.00 0.00 C ATOM 217 CD LYS A 17 -0.988 -5.202 5.921 1.00 0.00 C ATOM 218 CE LYS A 17 -2.103 -4.921 6.916 1.00 0.00 C ATOM 219 NZ LYS A 17 -1.687 -3.933 7.951 1.00 0.00 N ATOM 0 H LYS A 17 0.780 -6.726 1.539 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.795 -8.494 3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.561 -6.832 4.413 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.028 -5.554 3.369 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.293 -5.787 4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.752 -7.117 5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.120 -5.599 6.448 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.676 -4.270 5.450 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.977 -4.544 6.385 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.400 -5.851 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.474 -3.768 8.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.868 -4.303 8.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.427 -3.037 7.491 1.00 0.00 H new ATOM 233 N VAL A 18 -3.077 -7.859 2.550 1.00 0.00 N ATOM 234 CA VAL A 18 -4.409 -7.602 2.013 1.00 0.00 C ATOM 235 C VAL A 18 -5.253 -6.802 2.999 1.00 0.00 C ATOM 236 O VAL A 18 -4.982 -6.791 4.199 1.00 0.00 O ATOM 237 CB VAL A 18 -5.140 -8.915 1.674 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.697 -9.437 0.316 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.899 -9.954 2.759 1.00 0.00 C ATOM 0 H VAL A 18 -3.036 -8.617 3.232 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.277 -7.023 1.099 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.210 -8.714 1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.224 -10.365 0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.926 -8.697 -0.451 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.623 -9.624 0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.423 -10.875 2.503 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.831 -10.154 2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.271 -9.578 3.712 1.00 0.00 H new ATOM 249 N PHE A 19 -6.280 -6.134 2.483 1.00 0.00 N ATOM 250 CA PHE A 19 -7.165 -5.330 3.318 1.00 0.00 C ATOM 251 C PHE A 19 -8.626 -5.567 2.946 1.00 0.00 C ATOM 252 O PHE A 19 -8.929 -6.300 2.004 1.00 0.00 O ATOM 253 CB PHE A 19 -6.826 -3.845 3.176 1.00 0.00 C ATOM 254 CG PHE A 19 -5.393 -3.525 3.492 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.368 -4.020 2.702 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.071 -2.729 4.579 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.049 -3.727 2.991 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.753 -2.433 4.873 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.741 -2.932 4.077 1.00 0.00 C ATOM 0 H PHE A 19 -6.520 -6.134 1.492 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.018 -5.631 4.355 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.045 -3.526 2.157 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.473 -3.268 3.837 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.603 -4.642 1.851 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.859 -2.335 5.204 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.259 -4.120 2.368 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.515 -1.812 5.724 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.711 -2.701 4.303 1.00 0.00 H new ATOM 269 N LYS A 20 -9.530 -4.943 3.694 1.00 0.00 N ATOM 270 CA LYS A 20 -10.959 -5.084 3.445 1.00 0.00 C ATOM 271 C LYS A 20 -11.452 -4.010 2.481 1.00 0.00 C ATOM 272 O LYS A 20 -12.201 -4.296 1.547 1.00 0.00 O ATOM 273 CB LYS A 20 -11.738 -4.999 4.760 1.00 0.00 C ATOM 274 CG LYS A 20 -11.392 -6.104 5.744 1.00 0.00 C ATOM 275 CD LYS A 20 -12.283 -7.320 5.553 1.00 0.00 C ATOM 276 CE LYS A 20 -11.825 -8.167 4.375 1.00 0.00 C ATOM 277 NZ LYS A 20 -12.157 -9.606 4.565 1.00 0.00 N ATOM 0 H LYS A 20 -9.297 -4.334 4.479 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.128 -6.061 2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.542 -4.034 5.227 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.806 -5.038 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.349 -6.393 5.616 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.497 -5.731 6.763 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.276 -7.923 6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.312 -6.997 5.392 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.295 -7.803 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.748 -8.057 4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.829 -10.150 3.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.688 -9.960 5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.187 -9.715 4.664 1.00 0.00 H new ATOM 291 N PHE A 21 -11.025 -2.772 2.712 1.00 0.00 N ATOM 292 CA PHE A 21 -11.423 -1.655 1.863 1.00 0.00 C ATOM 293 C PHE A 21 -10.215 -1.060 1.146 1.00 0.00 C ATOM 294 O PHE A 21 -9.069 -1.331 1.506 1.00 0.00 O ATOM 295 CB PHE A 21 -12.119 -0.577 2.696 1.00 0.00 C ATOM 296 CG PHE A 21 -13.374 -1.055 3.368 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.311 -1.937 4.435 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.616 -0.623 2.933 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.463 -2.379 5.057 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.772 -1.061 3.551 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.696 -1.941 4.613 1.00 0.00 C ATOM 0 H PHE A 21 -10.404 -2.518 3.480 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.119 -2.030 1.113 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.427 -0.212 3.455 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.361 0.269 2.052 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.350 -2.283 4.785 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.682 0.064 2.102 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.400 -3.065 5.888 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.734 -0.715 3.204 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.599 -2.286 5.095 1.00 0.00 H new ATOM 311 N LYS A 22 -10.479 -0.247 0.129 1.00 0.00 N ATOM 312 CA LYS A 22 -9.415 0.388 -0.640 1.00 0.00 C ATOM 313 C LYS A 22 -8.637 1.376 0.223 1.00 0.00 C ATOM 314 O LYS A 22 -7.448 1.187 0.482 1.00 0.00 O ATOM 315 CB LYS A 22 -9.998 1.107 -1.858 1.00 0.00 C ATOM 316 CG LYS A 22 -8.994 1.987 -2.584 1.00 0.00 C ATOM 317 CD LYS A 22 -9.560 2.518 -3.890 1.00 0.00 C ATOM 318 CE LYS A 22 -10.298 3.832 -3.684 1.00 0.00 C ATOM 319 NZ LYS A 22 -11.732 3.616 -3.345 1.00 0.00 N ATOM 0 H LYS A 22 -11.422 -0.012 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.730 -0.390 -0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.389 0.365 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.841 1.720 -1.539 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.710 2.822 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.087 1.417 -2.785 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.751 2.662 -4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.239 1.782 -4.320 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.817 4.397 -2.885 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.226 4.435 -4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.296 4.416 -3.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.065 2.736 -3.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.838 3.545 -2.313 1.00 0.00 H new ATOM 333 N HIS A 23 -9.315 2.430 0.666 1.00 0.00 N ATOM 334 CA HIS A 23 -8.686 3.447 1.502 1.00 0.00 C ATOM 335 C HIS A 23 -7.757 2.808 2.530 1.00 0.00 C ATOM 336 O HIS A 23 -6.599 3.202 2.663 1.00 0.00 O ATOM 337 CB HIS A 23 -9.751 4.284 2.211 1.00 0.00 C ATOM 338 CG HIS A 23 -10.563 3.507 3.202 1.00 0.00 C ATOM 339 ND1 HIS A 23 -10.370 3.593 4.564 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.575 2.627 3.021 1.00 0.00 C ATOM 341 CE1 HIS A 23 -11.228 2.798 5.179 1.00 0.00 C ATOM 342 NE2 HIS A 23 -11.971 2.201 4.265 1.00 0.00 N ATOM 0 H HIS A 23 -10.299 2.602 0.460 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.093 4.096 0.857 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.266 5.115 2.723 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.419 4.715 1.465 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.993 2.317 2.075 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -11.308 2.660 6.247 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.718 1.532 4.453 1.00 0.00 H new ATOM 350 N SER A 24 -8.274 1.820 3.254 1.00 0.00 N ATOM 351 CA SER A 24 -7.492 1.130 4.273 1.00 0.00 C ATOM 352 C SER A 24 -6.053 0.929 3.810 1.00 0.00 C ATOM 353 O SER A 24 -5.107 1.313 4.499 1.00 0.00 O ATOM 354 CB SER A 24 -8.127 -0.223 4.603 1.00 0.00 C ATOM 355 OG SER A 24 -9.066 -0.101 5.657 1.00 0.00 O ATOM 0 H SER A 24 -9.230 1.480 3.154 1.00 0.00 H new ATOM 0 HA SER A 24 -7.483 1.749 5.170 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.620 -0.623 3.717 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.350 -0.934 4.884 1.00 0.00 H new ATOM 0 HG SER A 24 -9.459 -0.978 5.848 1.00 0.00 H new ATOM 361 N LEU A 25 -5.894 0.325 2.638 1.00 0.00 N ATOM 362 CA LEU A 25 -4.569 0.072 2.080 1.00 0.00 C ATOM 363 C LEU A 25 -3.867 1.380 1.730 1.00 0.00 C ATOM 364 O LEU A 25 -2.737 1.621 2.154 1.00 0.00 O ATOM 365 CB LEU A 25 -4.678 -0.811 0.835 1.00 0.00 C ATOM 366 CG LEU A 25 -3.422 -0.908 -0.030 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.298 -1.590 0.734 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.721 -1.654 -1.322 1.00 0.00 C ATOM 0 H LEU A 25 -6.666 0.001 2.055 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.977 -0.446 2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.956 -1.817 1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.493 -0.434 0.217 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.100 0.102 -0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.412 -1.650 0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.066 -1.015 1.630 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.609 -2.595 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.815 -1.714 -1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.069 -2.660 -1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.494 -1.123 -1.878 1.00 0.00 H new ATOM 380 N GLN A 26 -4.546 2.221 0.957 1.00 0.00 N ATOM 381 CA GLN A 26 -3.987 3.506 0.552 1.00 0.00 C ATOM 382 C GLN A 26 -3.283 4.186 1.722 1.00 0.00 C ATOM 383 O GLN A 26 -2.189 4.729 1.569 1.00 0.00 O ATOM 384 CB GLN A 26 -5.088 4.416 0.006 1.00 0.00 C ATOM 385 CG GLN A 26 -5.754 3.878 -1.251 1.00 0.00 C ATOM 386 CD GLN A 26 -5.018 4.274 -2.516 1.00 0.00 C ATOM 387 OE1 GLN A 26 -4.338 3.455 -3.134 1.00 0.00 O ATOM 388 NE2 GLN A 26 -5.151 5.536 -2.908 1.00 0.00 N ATOM 0 H GLN A 26 -5.483 2.036 0.599 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.254 3.323 -0.234 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.846 4.558 0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.664 5.397 -0.209 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.808 2.791 -1.192 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.779 4.246 -1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.725 6.181 -2.365 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.679 5.860 -3.752 1.00 0.00 H new ATOM 397 N ALA A 27 -3.918 4.153 2.889 1.00 0.00 N ATOM 398 CA ALA A 27 -3.351 4.765 4.084 1.00 0.00 C ATOM 399 C ALA A 27 -2.126 3.996 4.567 1.00 0.00 C ATOM 400 O ALA A 27 -1.162 4.586 5.054 1.00 0.00 O ATOM 401 CB ALA A 27 -4.398 4.839 5.186 1.00 0.00 C ATOM 0 H ALA A 27 -4.825 3.709 3.032 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.035 5.776 3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.961 5.298 6.073 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.243 5.438 4.846 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.741 3.834 5.430 1.00 0.00 H new ATOM 407 N HIS A 28 -2.171 2.674 4.429 1.00 0.00 N ATOM 408 CA HIS A 28 -1.063 1.824 4.851 1.00 0.00 C ATOM 409 C HIS A 28 0.194 2.126 4.041 1.00 0.00 C ATOM 410 O HIS A 28 1.300 2.157 4.581 1.00 0.00 O ATOM 411 CB HIS A 28 -1.439 0.349 4.700 1.00 0.00 C ATOM 412 CG HIS A 28 -0.255 -0.561 4.581 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.506 -0.950 5.663 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.295 -1.161 3.500 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.475 -1.749 5.252 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.369 -1.893 3.943 1.00 0.00 N ATOM 0 H HIS A 28 -2.962 2.169 4.029 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.856 2.034 5.900 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.036 0.045 5.560 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.068 0.231 3.818 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.047 -1.079 2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.226 -2.206 5.879 1.00 0.00 H new ATOM 0 HE2 HIS A 28 1.985 -2.456 3.357 1.00 0.00 H new ATOM 424 N LEU A 29 0.016 2.348 2.743 1.00 0.00 N ATOM 425 CA LEU A 29 1.136 2.648 1.858 1.00 0.00 C ATOM 426 C LEU A 29 1.944 3.830 2.383 1.00 0.00 C ATOM 427 O LEU A 29 3.095 4.030 1.993 1.00 0.00 O ATOM 428 CB LEU A 29 0.629 2.948 0.446 1.00 0.00 C ATOM 429 CG LEU A 29 -0.428 1.992 -0.106 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.868 2.426 -1.495 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.104 0.567 -0.134 1.00 0.00 C ATOM 0 H LEU A 29 -0.893 2.326 2.280 1.00 0.00 H new ATOM 0 HA LEU A 29 1.786 1.774 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.217 3.957 0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.482 2.945 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.296 2.022 0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.621 1.733 -1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.291 3.429 -1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.008 2.427 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.662 -0.100 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.988 0.521 -0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.367 0.257 0.877 1.00 0.00 H new ATOM 443 N ARG A 30 1.335 4.608 3.272 1.00 0.00 N ATOM 444 CA ARG A 30 1.999 5.770 3.851 1.00 0.00 C ATOM 445 C ARG A 30 3.330 5.376 4.484 1.00 0.00 C ATOM 446 O ARG A 30 4.352 6.026 4.260 1.00 0.00 O ATOM 447 CB ARG A 30 1.099 6.428 4.899 1.00 0.00 C ATOM 448 CG ARG A 30 -0.061 7.207 4.302 1.00 0.00 C ATOM 449 CD ARG A 30 -0.602 8.238 5.280 1.00 0.00 C ATOM 450 NE ARG A 30 0.072 9.527 5.145 1.00 0.00 N ATOM 451 CZ ARG A 30 -0.186 10.392 4.170 1.00 0.00 C ATOM 452 NH1 ARG A 30 -1.097 10.107 3.250 1.00 0.00 N ATOM 453 NH2 ARG A 30 0.469 11.545 4.114 1.00 0.00 N ATOM 0 H ARG A 30 0.384 4.455 3.607 1.00 0.00 H new ATOM 0 HA ARG A 30 2.194 6.483 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.705 5.658 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.700 7.100 5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.266 7.706 3.390 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.857 6.518 4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.671 8.369 5.114 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.480 7.870 6.299 1.00 0.00 H new ATOM 0 HE ARG A 30 0.779 9.776 5.837 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.602 9.222 3.289 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.293 10.773 2.503 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.171 11.768 4.820 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.270 12.209 3.365 1.00 0.00 H new ATOM 467 N ILE A 31 3.311 4.308 5.275 1.00 0.00 N ATOM 468 CA ILE A 31 4.516 3.828 5.940 1.00 0.00 C ATOM 469 C ILE A 31 5.494 3.226 4.936 1.00 0.00 C ATOM 470 O ILE A 31 6.678 3.058 5.231 1.00 0.00 O ATOM 471 CB ILE A 31 4.185 2.774 7.013 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.652 1.498 6.358 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.175 3.329 8.006 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.971 0.241 7.137 1.00 0.00 C ATOM 0 H ILE A 31 2.474 3.759 5.471 1.00 0.00 H new ATOM 0 HA ILE A 31 4.977 4.691 6.421 1.00 0.00 H new ATOM 0 HB ILE A 31 5.099 2.527 7.554 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.571 1.581 6.245 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.072 1.411 5.356 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.951 2.573 8.758 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.590 4.212 8.492 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.259 3.600 7.480 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.563 -0.624 6.614 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.052 0.134 7.228 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.528 0.307 8.131 1.00 0.00 H new ATOM 486 N HIS A 32 4.992 2.905 3.748 1.00 0.00 N ATOM 487 CA HIS A 32 5.822 2.324 2.699 1.00 0.00 C ATOM 488 C HIS A 32 6.635 3.402 1.989 1.00 0.00 C ATOM 489 O HIS A 32 7.818 3.216 1.702 1.00 0.00 O ATOM 490 CB HIS A 32 4.953 1.575 1.688 1.00 0.00 C ATOM 491 CG HIS A 32 4.745 0.132 2.029 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.780 -0.727 2.332 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.611 -0.603 2.116 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.293 -1.927 2.589 1.00 0.00 C ATOM 495 NE2 HIS A 32 3.979 -1.879 2.465 1.00 0.00 N ATOM 0 H HIS A 32 4.015 3.037 3.488 1.00 0.00 H new ATOM 0 HA HIS A 32 6.513 1.621 3.164 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.983 2.067 1.620 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.415 1.644 0.703 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.768 -0.475 2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.605 -0.251 1.943 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.871 -2.800 2.855 1.00 0.00 H new