USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 -154:sc= -0.858 USER MOD Set 1.2: A 18 CYS SG : rot -113:sc= -0.751 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.52 K(o=-7.4,f=-8.1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.26! C(o=-7.4!,f=-8.5!) USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= -0.0428 (180deg=-0.132) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.625 K(o=0.63,f=-0.0061) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0668) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00123 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0724 X(o=-0.072,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.099 -8.038 3.483 1.00 0.00 N ATOM 103 CA LYS A 11 -6.400 -6.612 3.448 1.00 0.00 C ATOM 104 C LYS A 11 -6.808 -6.176 2.044 1.00 0.00 C ATOM 105 O LYS A 11 -6.307 -6.684 1.040 1.00 0.00 O ATOM 106 CB LYS A 11 -5.188 -5.802 3.912 1.00 0.00 C ATOM 107 CG LYS A 11 -4.983 -5.822 5.417 1.00 0.00 C ATOM 108 CD LYS A 11 -3.522 -5.625 5.783 1.00 0.00 C ATOM 109 CE LYS A 11 -3.356 -5.303 7.261 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.420 -6.528 8.105 1.00 0.00 N ATOM 0 HA LYS A 11 -7.234 -6.426 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.293 -6.192 3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.304 -4.769 3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.583 -5.037 5.877 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.335 -6.771 5.821 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.960 -6.527 5.541 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.101 -4.817 5.184 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.401 -4.803 7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.135 -4.607 7.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.934 -6.353 9.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.414 -6.772 8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.956 -7.316 7.609 1.00 0.00 H new ATOM 124 N PRO A 12 -7.739 -5.213 1.969 1.00 0.00 N ATOM 125 CA PRO A 12 -8.233 -4.687 0.693 1.00 0.00 C ATOM 126 C PRO A 12 -7.181 -3.863 -0.041 1.00 0.00 C ATOM 127 O PRO A 12 -7.157 -3.823 -1.271 1.00 0.00 O ATOM 128 CB PRO A 12 -9.412 -3.802 1.107 1.00 0.00 C ATOM 129 CG PRO A 12 -9.110 -3.401 2.510 1.00 0.00 C ATOM 130 CD PRO A 12 -8.380 -4.563 3.125 1.00 0.00 C ATOM 0 HA PRO A 12 -8.503 -5.485 0.001 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.501 -2.932 0.457 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.355 -4.344 1.045 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.499 -2.499 2.535 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.026 -3.181 3.059 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.645 -4.233 3.859 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.062 -5.240 3.639 1.00 0.00 H new ATOM 138 N TYR A 13 -6.312 -3.208 0.721 1.00 0.00 N ATOM 139 CA TYR A 13 -5.258 -2.383 0.143 1.00 0.00 C ATOM 140 C TYR A 13 -3.915 -3.107 0.185 1.00 0.00 C ATOM 141 O TYR A 13 -3.480 -3.570 1.238 1.00 0.00 O ATOM 142 CB TYR A 13 -5.156 -1.052 0.889 1.00 0.00 C ATOM 143 CG TYR A 13 -6.481 -0.340 1.041 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.941 0.530 0.061 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.274 -0.539 2.165 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.151 1.183 0.197 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.486 0.108 2.308 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.920 0.969 1.322 1.00 0.00 C ATOM 149 OH TYR A 13 -10.126 1.616 1.460 1.00 0.00 O ATOM 0 H TYR A 13 -6.317 -3.232 1.741 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.514 -2.189 -0.899 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.734 -1.231 1.878 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.462 -0.400 0.359 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.343 0.699 -0.822 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.937 -1.211 2.940 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.493 1.858 -0.574 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.090 -0.059 3.187 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.542 1.354 2.308 1.00 0.00 H new ATOM 159 N ASN A 14 -3.263 -3.198 -0.970 1.00 0.00 N ATOM 160 CA ASN A 14 -1.969 -3.864 -1.066 1.00 0.00 C ATOM 161 C ASN A 14 -1.088 -3.193 -2.115 1.00 0.00 C ATOM 162 O ASN A 14 -1.383 -3.237 -3.310 1.00 0.00 O ATOM 163 CB ASN A 14 -2.159 -5.342 -1.414 1.00 0.00 C ATOM 164 CG ASN A 14 -3.403 -5.586 -2.245 1.00 0.00 C ATOM 165 OD1 ASN A 14 -4.389 -6.140 -1.759 1.00 0.00 O ATOM 166 ND2 ASN A 14 -3.362 -5.173 -3.506 1.00 0.00 N ATOM 0 H ASN A 14 -3.609 -2.819 -1.852 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.474 -3.785 -0.098 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.285 -5.699 -1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.220 -5.924 -0.494 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.169 -5.310 -4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.523 -4.718 -3.867 1.00 0.00 H new ATOM 173 N CYS A 15 -0.006 -2.571 -1.660 1.00 0.00 N ATOM 174 CA CYS A 15 0.919 -1.889 -2.558 1.00 0.00 C ATOM 175 C CYS A 15 1.601 -2.883 -3.493 1.00 0.00 C ATOM 176 O CYS A 15 2.072 -3.937 -3.062 1.00 0.00 O ATOM 177 CB CYS A 15 1.972 -1.123 -1.754 1.00 0.00 C ATOM 178 SG CYS A 15 3.032 -0.038 -2.761 1.00 0.00 S ATOM 0 H CYS A 15 0.252 -2.525 -0.674 1.00 0.00 H new ATOM 0 HA CYS A 15 0.347 -1.183 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.469 -0.521 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.601 -1.839 -1.225 1.00 0.00 H new ATOM 0 HG CYS A 15 4.174 0.129 -2.163 1.00 0.00 H new ATOM 183 N LYS A 16 1.652 -2.542 -4.776 1.00 0.00 N ATOM 184 CA LYS A 16 2.278 -3.402 -5.773 1.00 0.00 C ATOM 185 C LYS A 16 3.744 -3.029 -5.971 1.00 0.00 C ATOM 186 O LYS A 16 4.566 -3.874 -6.322 1.00 0.00 O ATOM 187 CB LYS A 16 1.531 -3.300 -7.105 1.00 0.00 C ATOM 188 CG LYS A 16 0.369 -4.270 -7.226 1.00 0.00 C ATOM 189 CD LYS A 16 -0.119 -4.380 -8.661 1.00 0.00 C ATOM 190 CE LYS A 16 -1.298 -5.334 -8.778 1.00 0.00 C ATOM 191 NZ LYS A 16 -0.902 -6.742 -8.499 1.00 0.00 N ATOM 0 H LYS A 16 1.267 -1.675 -5.150 1.00 0.00 H new ATOM 0 HA LYS A 16 2.228 -4.429 -5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.158 -2.283 -7.226 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.232 -3.482 -7.920 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.676 -5.253 -6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.450 -3.940 -6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.410 -3.394 -9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.695 -4.726 -9.298 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.080 -5.032 -8.081 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.721 -5.268 -9.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.690 -7.378 -8.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.072 -6.990 -9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.666 -6.843 -7.491 1.00 0.00 H new ATOM 205 N GLU A 17 4.063 -1.759 -5.741 1.00 0.00 N ATOM 206 CA GLU A 17 5.430 -1.276 -5.893 1.00 0.00 C ATOM 207 C GLU A 17 6.401 -2.124 -5.076 1.00 0.00 C ATOM 208 O GLU A 17 7.278 -2.788 -5.628 1.00 0.00 O ATOM 209 CB GLU A 17 5.528 0.189 -5.462 1.00 0.00 C ATOM 210 CG GLU A 17 5.020 1.167 -6.508 1.00 0.00 C ATOM 211 CD GLU A 17 3.574 0.914 -6.889 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.686 1.155 -6.045 1.00 0.00 O ATOM 213 OE2 GLU A 17 3.331 0.474 -8.033 1.00 0.00 O ATOM 0 H GLU A 17 3.394 -1.047 -5.449 1.00 0.00 H new ATOM 0 HA GLU A 17 5.701 -1.356 -6.946 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.960 0.327 -4.542 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.568 0.423 -5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.119 2.184 -6.128 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.644 1.097 -7.399 1.00 0.00 H new ATOM 220 N CYS A 18 6.237 -2.095 -3.758 1.00 0.00 N ATOM 221 CA CYS A 18 7.098 -2.859 -2.863 1.00 0.00 C ATOM 222 C CYS A 18 6.454 -4.193 -2.495 1.00 0.00 C ATOM 223 O CYS A 18 7.113 -5.231 -2.485 1.00 0.00 O ATOM 224 CB CYS A 18 7.392 -2.056 -1.595 1.00 0.00 C ATOM 225 SG CYS A 18 5.913 -1.649 -0.612 1.00 0.00 S ATOM 0 H CYS A 18 5.515 -1.550 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 18 8.034 -3.059 -3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.085 -2.622 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.896 -1.131 -1.873 1.00 0.00 H new ATOM 0 HG CYS A 18 5.715 -0.364 -0.638 1.00 0.00 H new ATOM 230 N GLY A 19 5.159 -4.155 -2.194 1.00 0.00 N ATOM 231 CA GLY A 19 4.447 -5.366 -1.830 1.00 0.00 C ATOM 232 C GLY A 19 3.960 -5.343 -0.395 1.00 0.00 C ATOM 233 O GLY A 19 4.016 -6.355 0.304 1.00 0.00 O ATOM 0 H GLY A 19 4.591 -3.308 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.595 -5.498 -2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.101 -6.226 -1.975 1.00 0.00 H new ATOM 237 N LYS A 20 3.482 -4.185 0.047 1.00 0.00 N ATOM 238 CA LYS A 20 2.983 -4.033 1.409 1.00 0.00 C ATOM 239 C LYS A 20 1.462 -4.142 1.447 1.00 0.00 C ATOM 240 O LYS A 20 0.816 -4.309 0.413 1.00 0.00 O ATOM 241 CB LYS A 20 3.424 -2.687 1.988 1.00 0.00 C ATOM 242 CG LYS A 20 4.798 -2.723 2.633 1.00 0.00 C ATOM 243 CD LYS A 20 5.068 -1.464 3.441 1.00 0.00 C ATOM 244 CE LYS A 20 6.278 -1.632 4.347 1.00 0.00 C ATOM 245 NZ LYS A 20 5.913 -2.254 5.650 1.00 0.00 N ATOM 0 H LYS A 20 3.429 -3.338 -0.518 1.00 0.00 H new ATOM 0 HA LYS A 20 3.402 -4.837 2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.425 -1.942 1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.693 -2.362 2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.874 -3.596 3.281 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.560 -2.832 1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.232 -0.625 2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.192 -1.222 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.024 -2.249 3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.737 -0.659 4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.765 -2.351 6.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.220 -1.653 6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.499 -3.193 5.482 1.00 0.00 H new ATOM 259 N SER A 21 0.896 -4.043 2.646 1.00 0.00 N ATOM 260 CA SER A 21 -0.549 -4.133 2.818 1.00 0.00 C ATOM 261 C SER A 21 -1.043 -3.091 3.817 1.00 0.00 C ATOM 262 O SER A 21 -0.271 -2.574 4.625 1.00 0.00 O ATOM 263 CB SER A 21 -0.942 -5.534 3.289 1.00 0.00 C ATOM 264 OG SER A 21 -0.315 -6.532 2.501 1.00 0.00 O ATOM 0 H SER A 21 1.416 -3.901 3.512 1.00 0.00 H new ATOM 0 HA SER A 21 -1.018 -3.937 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.661 -5.662 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.024 -5.649 3.234 1.00 0.00 H new ATOM 0 HG SER A 21 -0.581 -7.418 2.823 1.00 0.00 H new ATOM 270 N PHE A 22 -2.335 -2.787 3.756 1.00 0.00 N ATOM 271 CA PHE A 22 -2.933 -1.806 4.655 1.00 0.00 C ATOM 272 C PHE A 22 -4.426 -2.068 4.829 1.00 0.00 C ATOM 273 O PHE A 22 -5.080 -2.613 3.940 1.00 0.00 O ATOM 274 CB PHE A 22 -2.711 -0.390 4.118 1.00 0.00 C ATOM 275 CG PHE A 22 -1.267 -0.064 3.867 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.666 -0.400 2.664 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.510 0.580 4.832 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.663 -0.102 2.431 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.820 0.881 4.604 1.00 0.00 C ATOM 280 CZ PHE A 22 1.407 0.541 3.402 1.00 0.00 C ATOM 0 H PHE A 22 -2.988 -3.205 3.094 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.450 -1.898 5.628 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.269 -0.271 3.189 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.119 0.328 4.829 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.243 -0.900 1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.964 0.850 5.774 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.120 -0.371 1.490 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.399 1.382 5.366 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.445 0.777 3.221 1.00 0.00 H new ATOM 290 N ARG A 23 -4.959 -1.675 5.982 1.00 0.00 N ATOM 291 CA ARG A 23 -6.374 -1.868 6.275 1.00 0.00 C ATOM 292 C ARG A 23 -7.225 -0.830 5.551 1.00 0.00 C ATOM 293 O ARG A 23 -8.184 -1.172 4.859 1.00 0.00 O ATOM 294 CB ARG A 23 -6.620 -1.785 7.782 1.00 0.00 C ATOM 295 CG ARG A 23 -6.017 -2.941 8.563 1.00 0.00 C ATOM 296 CD ARG A 23 -4.595 -2.634 9.004 1.00 0.00 C ATOM 297 NE ARG A 23 -3.970 -3.774 9.670 1.00 0.00 N ATOM 298 CZ ARG A 23 -2.942 -3.665 10.503 1.00 0.00 C ATOM 299 NH1 ARG A 23 -2.425 -2.474 10.772 1.00 0.00 N ATOM 300 NH2 ARG A 23 -2.428 -4.749 11.070 1.00 0.00 N ATOM 0 H ARG A 23 -4.432 -1.221 6.728 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.661 -2.858 5.921 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.207 -0.849 8.158 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.694 -1.755 7.965 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.633 -3.151 9.437 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.022 -3.840 7.946 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.000 -2.350 8.136 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.602 -1.779 9.680 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.344 -4.705 9.485 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.817 -1.638 10.339 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.635 -2.394 11.412 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.823 -5.667 10.866 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.638 -4.664 11.710 1.00 0.00 H new ATOM 314 N TRP A 24 -6.869 0.439 5.716 1.00 0.00 N ATOM 315 CA TRP A 24 -7.602 1.527 5.078 1.00 0.00 C ATOM 316 C TRP A 24 -6.811 2.104 3.909 1.00 0.00 C ATOM 317 O TRP A 24 -5.646 1.763 3.708 1.00 0.00 O ATOM 318 CB TRP A 24 -7.908 2.628 6.096 1.00 0.00 C ATOM 319 CG TRP A 24 -9.085 2.318 6.970 1.00 0.00 C ATOM 320 CD1 TRP A 24 -9.084 2.188 8.330 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.434 2.096 6.545 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.352 1.900 8.775 1.00 0.00 N ATOM 323 CE2 TRP A 24 -11.198 1.839 7.700 1.00 0.00 C ATOM 324 CE3 TRP A 24 -11.071 2.092 5.301 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.565 1.579 7.645 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.427 1.834 5.248 1.00 0.00 C ATOM 327 CH2 TRP A 24 -13.163 1.582 6.414 1.00 0.00 C ATOM 0 H TRP A 24 -6.078 0.740 6.286 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.540 1.125 4.694 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.031 2.787 6.723 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -8.094 3.562 5.566 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.215 2.296 8.962 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.620 1.755 9.749 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.513 2.287 4.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.133 1.382 8.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.929 1.826 4.292 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.223 1.386 6.340 1.00 0.00 H new ATOM 338 N ALA A 25 -7.451 2.980 3.142 1.00 0.00 N ATOM 339 CA ALA A 25 -6.806 3.606 1.995 1.00 0.00 C ATOM 340 C ALA A 25 -5.754 4.617 2.440 1.00 0.00 C ATOM 341 O ALA A 25 -4.582 4.506 2.081 1.00 0.00 O ATOM 342 CB ALA A 25 -7.843 4.277 1.107 1.00 0.00 C ATOM 0 H ALA A 25 -8.416 3.272 3.294 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.303 2.826 1.423 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.347 4.740 0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.555 3.532 0.752 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.372 5.040 1.678 1.00 0.00 H new ATOM 348 N SER A 26 -6.181 5.602 3.223 1.00 0.00 N ATOM 349 CA SER A 26 -5.276 6.635 3.714 1.00 0.00 C ATOM 350 C SER A 26 -3.930 6.036 4.107 1.00 0.00 C ATOM 351 O SER A 26 -2.877 6.523 3.695 1.00 0.00 O ATOM 352 CB SER A 26 -5.895 7.358 4.911 1.00 0.00 C ATOM 353 OG SER A 26 -6.329 6.436 5.896 1.00 0.00 O ATOM 0 H SER A 26 -7.148 5.707 3.531 1.00 0.00 H new ATOM 0 HA SER A 26 -5.113 7.353 2.910 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.165 8.041 5.345 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.738 7.963 4.578 1.00 0.00 H new ATOM 0 HG SER A 26 -6.719 6.924 6.651 1.00 0.00 H new ATOM 359 N CYS A 27 -3.972 4.976 4.907 1.00 0.00 N ATOM 360 CA CYS A 27 -2.756 4.309 5.359 1.00 0.00 C ATOM 361 C CYS A 27 -1.851 3.971 4.178 1.00 0.00 C ATOM 362 O CYS A 27 -0.647 4.226 4.213 1.00 0.00 O ATOM 363 CB CYS A 27 -3.104 3.036 6.131 1.00 0.00 C ATOM 364 SG CYS A 27 -3.497 3.314 7.874 1.00 0.00 S ATOM 0 H CYS A 27 -4.835 4.560 5.256 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.221 4.991 6.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.955 2.554 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.265 2.343 6.065 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.780 2.179 8.441 1.00 0.00 H new ATOM 370 N LEU A 28 -2.439 3.395 3.136 1.00 0.00 N ATOM 371 CA LEU A 28 -1.686 3.020 1.944 1.00 0.00 C ATOM 372 C LEU A 28 -1.182 4.256 1.207 1.00 0.00 C ATOM 373 O LEU A 28 -0.032 4.304 0.766 1.00 0.00 O ATOM 374 CB LEU A 28 -2.556 2.175 1.011 1.00 0.00 C ATOM 375 CG LEU A 28 -2.101 2.101 -0.447 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.732 1.445 -0.546 1.00 0.00 C ATOM 377 CD2 LEU A 28 -3.120 1.343 -1.285 1.00 0.00 C ATOM 0 H LEU A 28 -3.435 3.177 3.092 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.825 2.431 2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.601 1.161 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.571 2.572 1.034 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.023 3.116 -0.836 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.424 1.401 -1.591 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.007 2.029 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.782 0.435 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.780 1.300 -2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.230 0.330 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.081 1.855 -1.240 1.00 0.00 H new ATOM 389 N LEU A 29 -2.047 5.256 1.078 1.00 0.00 N ATOM 390 CA LEU A 29 -1.690 6.495 0.395 1.00 0.00 C ATOM 391 C LEU A 29 -0.466 7.138 1.041 1.00 0.00 C ATOM 392 O LEU A 29 0.499 7.484 0.360 1.00 0.00 O ATOM 393 CB LEU A 29 -2.866 7.472 0.420 1.00 0.00 C ATOM 394 CG LEU A 29 -2.530 8.935 0.130 1.00 0.00 C ATOM 395 CD1 LEU A 29 -2.332 9.151 -1.363 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.624 9.849 0.662 1.00 0.00 C ATOM 0 H LEU A 29 -3.001 5.233 1.438 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.449 6.254 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.605 7.139 -0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.338 7.416 1.401 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.598 9.182 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.094 10.198 -1.551 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.514 8.524 -1.716 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.247 8.886 -1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.368 10.886 0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.571 9.602 0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.718 9.715 1.740 1.00 0.00 H new ATOM 408 N LYS A 30 -0.513 7.294 2.360 1.00 0.00 N ATOM 409 CA LYS A 30 0.592 7.892 3.099 1.00 0.00 C ATOM 410 C LYS A 30 1.893 7.137 2.839 1.00 0.00 C ATOM 411 O LYS A 30 2.971 7.731 2.811 1.00 0.00 O ATOM 412 CB LYS A 30 0.285 7.899 4.598 1.00 0.00 C ATOM 413 CG LYS A 30 -0.550 9.087 5.043 1.00 0.00 C ATOM 414 CD LYS A 30 0.261 10.372 5.036 1.00 0.00 C ATOM 415 CE LYS A 30 -0.531 11.534 5.616 1.00 0.00 C ATOM 416 NZ LYS A 30 0.237 12.808 5.568 1.00 0.00 N ATOM 0 H LYS A 30 -1.305 7.014 2.939 1.00 0.00 H new ATOM 0 HA LYS A 30 0.713 8.919 2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.240 6.979 4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.223 7.897 5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.411 9.195 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.937 8.906 6.046 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.175 10.230 5.612 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.561 10.608 4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.463 11.651 5.062 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.800 11.311 6.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.337 13.575 5.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.114 12.706 6.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.472 13.035 4.581 1.00 0.00 H new ATOM 430 N HIS A 31 1.783 5.826 2.648 1.00 0.00 N ATOM 431 CA HIS A 31 2.950 4.991 2.388 1.00 0.00 C ATOM 432 C HIS A 31 3.454 5.192 0.962 1.00 0.00 C ATOM 433 O HIS A 31 4.660 5.201 0.716 1.00 0.00 O ATOM 434 CB HIS A 31 2.612 3.519 2.619 1.00 0.00 C ATOM 435 CG HIS A 31 3.463 2.576 1.825 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.764 2.270 2.164 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.192 1.869 0.703 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.257 1.418 1.284 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.323 1.158 0.387 1.00 0.00 N ATOM 0 H HIS A 31 0.898 5.319 2.668 1.00 0.00 H new ATOM 0 HA HIS A 31 3.739 5.287 3.079 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.724 3.291 3.679 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.565 3.351 2.366 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.267 2.643 2.969 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.260 1.865 0.158 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.254 1.004 1.296 1.00 0.00 H new ATOM 447 N GLN A 32 2.523 5.351 0.027 1.00 0.00 N ATOM 448 CA GLN A 32 2.875 5.550 -1.374 1.00 0.00 C ATOM 449 C GLN A 32 3.926 6.645 -1.522 1.00 0.00 C ATOM 450 O GLN A 32 4.648 6.695 -2.518 1.00 0.00 O ATOM 451 CB GLN A 32 1.630 5.908 -2.188 1.00 0.00 C ATOM 452 CG GLN A 32 0.779 4.704 -2.561 1.00 0.00 C ATOM 453 CD GLN A 32 -0.292 5.040 -3.579 1.00 0.00 C ATOM 454 OE1 GLN A 32 0.001 5.270 -4.753 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.543 5.069 -3.135 1.00 0.00 N ATOM 0 H GLN A 32 1.520 5.346 0.214 1.00 0.00 H new ATOM 0 HA GLN A 32 3.293 4.618 -1.753 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.022 6.609 -1.617 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.937 6.422 -3.099 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.422 3.919 -2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.309 4.304 -1.663 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.741 4.872 -2.154 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.306 5.288 -3.775 1.00 0.00 H new ATOM 464 N ARG A 33 4.006 7.520 -0.525 1.00 0.00 N ATOM 465 CA ARG A 33 4.968 8.615 -0.546 1.00 0.00 C ATOM 466 C ARG A 33 6.370 8.101 -0.857 1.00 0.00 C ATOM 467 O ARG A 33 7.071 8.653 -1.706 1.00 0.00 O ATOM 468 CB ARG A 33 4.968 9.347 0.798 1.00 0.00 C ATOM 469 CG ARG A 33 3.888 10.410 0.913 1.00 0.00 C ATOM 470 CD ARG A 33 4.030 11.213 2.196 1.00 0.00 C ATOM 471 NE ARG A 33 4.961 12.329 2.042 1.00 0.00 N ATOM 472 CZ ARG A 33 5.508 12.976 3.066 1.00 0.00 C ATOM 473 NH1 ARG A 33 5.219 12.619 4.310 1.00 0.00 N ATOM 474 NH2 ARG A 33 6.345 13.981 2.845 1.00 0.00 N ATOM 0 H ARG A 33 3.417 7.492 0.307 1.00 0.00 H new ATOM 0 HA ARG A 33 4.672 9.311 -1.331 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.836 8.619 1.598 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.942 9.813 0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.943 11.080 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.906 9.937 0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.054 11.594 2.495 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.376 10.559 2.997 1.00 0.00 H new ATOM 0 HE ARG A 33 5.204 12.628 1.097 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.576 11.846 4.482 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.640 13.117 5.094 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.569 14.257 1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.765 14.477 3.631 1.00 0.00 H new ATOM 488 N VAL A 34 6.774 7.042 -0.164 1.00 0.00 N ATOM 489 CA VAL A 34 8.093 6.453 -0.366 1.00 0.00 C ATOM 490 C VAL A 34 8.356 6.191 -1.845 1.00 0.00 C ATOM 491 O VAL A 34 9.491 6.294 -2.312 1.00 0.00 O ATOM 492 CB VAL A 34 8.243 5.132 0.412 1.00 0.00 C ATOM 493 CG1 VAL A 34 7.776 5.303 1.849 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.473 4.017 -0.279 1.00 0.00 C ATOM 0 H VAL A 34 6.207 6.574 0.543 1.00 0.00 H new ATOM 0 HA VAL A 34 8.822 7.172 0.009 1.00 0.00 H new ATOM 0 HB VAL A 34 9.298 4.858 0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.889 4.360 2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.376 6.071 2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.728 5.601 1.858 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.590 3.091 0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.417 4.281 -0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.860 3.879 -1.289 1.00 0.00 H new ATOM 504 N HIS A 35 7.300 5.853 -2.578 1.00 0.00 N ATOM 505 CA HIS A 35 7.417 5.578 -4.006 1.00 0.00 C ATOM 506 C HIS A 35 7.345 6.869 -4.816 1.00 0.00 C ATOM 507 O HIS A 35 6.962 6.859 -5.985 1.00 0.00 O ATOM 508 CB HIS A 35 6.315 4.619 -4.454 1.00 0.00 C ATOM 509 CG HIS A 35 6.399 3.268 -3.813 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.523 2.472 -3.879 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.491 2.574 -3.088 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.302 1.346 -3.225 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.076 1.383 -2.734 1.00 0.00 N ATOM 0 H HIS A 35 6.354 5.763 -2.207 1.00 0.00 H new ATOM 0 HA HIS A 35 8.387 5.113 -4.183 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.345 5.061 -4.225 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.365 4.502 -5.537 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.390 2.715 -4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.492 2.897 -2.835 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.004 0.533 -3.111 1.00 0.00 H new