USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 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 164:sc= -1.15 USER MOD Set 1.2: A 16 CYS SG : rot -61:sc= -1.22 USER MOD Set 1.3: A 29 HIS :FLIP no HD1:sc= -0.754 F(o=-4.4,f=-3.3) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.157 K(o=-3.3,f=-4.9) USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0111 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.839 X(o=-0.84,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 12.098 -1.352 0.390 1.00 0.00 N ATOM 104 CA PRO A 10 12.191 -0.480 -0.784 1.00 0.00 C ATOM 105 C PRO A 10 10.839 -0.261 -1.454 1.00 0.00 C ATOM 106 O PRO A 10 10.666 0.673 -2.236 1.00 0.00 O ATOM 107 CB PRO A 10 13.134 -1.242 -1.719 1.00 0.00 C ATOM 108 CG PRO A 10 12.988 -2.670 -1.320 1.00 0.00 C ATOM 109 CD PRO A 10 12.729 -2.663 0.161 1.00 0.00 C ATOM 0 HA PRO A 10 12.542 0.518 -0.522 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.862 -1.093 -2.764 1.00 0.00 H new ATOM 0 HB3 PRO A 10 14.164 -0.902 -1.606 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.166 -3.143 -1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.890 -3.235 -1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 10 12.074 -3.482 0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.652 -2.770 0.731 1.00 0.00 H new ATOM 117 N TYR A 11 9.882 -1.129 -1.141 1.00 0.00 N ATOM 118 CA TYR A 11 8.545 -1.032 -1.714 1.00 0.00 C ATOM 119 C TYR A 11 7.514 -0.707 -0.638 1.00 0.00 C ATOM 120 O TYR A 11 7.585 -1.215 0.480 1.00 0.00 O ATOM 121 CB TYR A 11 8.172 -2.338 -2.416 1.00 0.00 C ATOM 122 CG TYR A 11 9.216 -2.816 -3.401 1.00 0.00 C ATOM 123 CD1 TYR A 11 9.259 -2.311 -4.695 1.00 0.00 C ATOM 124 CD2 TYR A 11 10.156 -3.771 -3.038 1.00 0.00 C ATOM 125 CE1 TYR A 11 10.210 -2.744 -5.599 1.00 0.00 C ATOM 126 CE2 TYR A 11 11.112 -4.209 -3.935 1.00 0.00 C ATOM 127 CZ TYR A 11 11.134 -3.693 -5.214 1.00 0.00 C ATOM 128 OH TYR A 11 12.083 -4.128 -6.110 1.00 0.00 O ATOM 0 H TYR A 11 10.008 -1.907 -0.494 1.00 0.00 H new ATOM 0 HA TYR A 11 8.548 -0.223 -2.445 1.00 0.00 H new ATOM 0 HB2 TYR A 11 8.012 -3.112 -1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.226 -2.202 -2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.537 -1.568 -4.999 1.00 0.00 H new ATOM 0 HD2 TYR A 11 10.140 -4.179 -2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 11 10.230 -2.342 -6.601 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.838 -4.951 -3.636 1.00 0.00 H new ATOM 0 HH TYR A 11 12.657 -4.796 -5.680 1.00 0.00 H new ATOM 138 N GLY A 12 6.553 0.144 -0.986 1.00 0.00 N ATOM 139 CA GLY A 12 5.519 0.523 -0.040 1.00 0.00 C ATOM 140 C GLY A 12 4.241 0.964 -0.724 1.00 0.00 C ATOM 141 O GLY A 12 4.264 1.413 -1.871 1.00 0.00 O ATOM 0 H GLY A 12 6.472 0.578 -1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.304 -0.321 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.887 1.332 0.591 1.00 0.00 H new ATOM 145 N CYS A 13 3.120 0.834 -0.022 1.00 0.00 N ATOM 146 CA CYS A 13 1.825 1.220 -0.569 1.00 0.00 C ATOM 147 C CYS A 13 1.582 2.715 -0.387 1.00 0.00 C ATOM 148 O CYS A 13 1.616 3.228 0.731 1.00 0.00 O ATOM 149 CB CYS A 13 0.706 0.424 0.105 1.00 0.00 C ATOM 150 SG CYS A 13 -0.957 0.777 -0.551 1.00 0.00 S ATOM 0 H CYS A 13 3.083 0.464 0.928 1.00 0.00 H new ATOM 0 HA CYS A 13 1.828 0.998 -1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.912 -0.640 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.716 0.637 1.174 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.778 -0.160 -0.180 1.00 0.00 H new ATOM 155 N ASN A 14 1.335 3.408 -1.494 1.00 0.00 N ATOM 156 CA ASN A 14 1.086 4.844 -1.457 1.00 0.00 C ATOM 157 C ASN A 14 -0.410 5.136 -1.415 1.00 0.00 C ATOM 158 O ASN A 14 -0.874 6.133 -1.967 1.00 0.00 O ATOM 159 CB ASN A 14 1.716 5.524 -2.675 1.00 0.00 C ATOM 160 CG ASN A 14 3.219 5.673 -2.542 1.00 0.00 C ATOM 161 OD1 ASN A 14 3.984 4.939 -3.167 1.00 0.00 O ATOM 162 ND2 ASN A 14 3.648 6.627 -1.724 1.00 0.00 N ATOM 0 H ASN A 14 1.302 2.998 -2.427 1.00 0.00 H new ATOM 0 HA ASN A 14 1.541 5.243 -0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.489 4.944 -3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.267 6.508 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.649 6.775 -1.593 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.977 7.212 -1.226 1.00 0.00 H new ATOM 169 N GLU A 15 -1.160 4.259 -0.755 1.00 0.00 N ATOM 170 CA GLU A 15 -2.605 4.423 -0.641 1.00 0.00 C ATOM 171 C GLU A 15 -3.041 4.405 0.821 1.00 0.00 C ATOM 172 O GLU A 15 -3.909 5.176 1.231 1.00 0.00 O ATOM 173 CB GLU A 15 -3.328 3.318 -1.414 1.00 0.00 C ATOM 174 CG GLU A 15 -3.166 3.423 -2.921 1.00 0.00 C ATOM 175 CD GLU A 15 -4.247 4.266 -3.568 1.00 0.00 C ATOM 176 OE1 GLU A 15 -4.410 5.436 -3.160 1.00 0.00 O ATOM 177 OE2 GLU A 15 -4.931 3.758 -4.480 1.00 0.00 O ATOM 0 H GLU A 15 -0.792 3.428 -0.292 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.870 5.390 -1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.952 2.350 -1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.389 3.349 -1.168 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.191 3.853 -3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.182 2.423 -3.355 1.00 0.00 H new ATOM 184 N CYS A 16 -2.432 3.520 1.603 1.00 0.00 N ATOM 185 CA CYS A 16 -2.756 3.399 3.019 1.00 0.00 C ATOM 186 C CYS A 16 -1.527 3.666 3.883 1.00 0.00 C ATOM 187 O CYS A 16 -1.607 4.358 4.897 1.00 0.00 O ATOM 188 CB CYS A 16 -3.312 2.005 3.320 1.00 0.00 C ATOM 189 SG CYS A 16 -2.081 0.669 3.185 1.00 0.00 S ATOM 0 H CYS A 16 -1.711 2.876 1.279 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.515 4.144 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.728 2.001 4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.134 1.798 2.635 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.619 0.626 1.971 1.00 0.00 H new ATOM 194 N GLY A 17 -0.391 3.111 3.474 1.00 0.00 N ATOM 195 CA GLY A 17 0.839 3.300 4.221 1.00 0.00 C ATOM 196 C GLY A 17 1.443 1.989 4.685 1.00 0.00 C ATOM 197 O GLY A 17 2.011 1.910 5.774 1.00 0.00 O ATOM 0 H GLY A 17 -0.300 2.533 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.561 3.829 3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.641 3.932 5.087 1.00 0.00 H new ATOM 201 N LYS A 18 1.318 0.957 3.859 1.00 0.00 N ATOM 202 CA LYS A 18 1.855 -0.358 4.190 1.00 0.00 C ATOM 203 C LYS A 18 3.240 -0.549 3.580 1.00 0.00 C ATOM 204 O LYS A 18 3.605 0.130 2.620 1.00 0.00 O ATOM 205 CB LYS A 18 0.912 -1.457 3.694 1.00 0.00 C ATOM 206 CG LYS A 18 1.071 -2.774 4.433 1.00 0.00 C ATOM 207 CD LYS A 18 0.023 -3.786 4.001 1.00 0.00 C ATOM 208 CE LYS A 18 0.321 -5.169 4.559 1.00 0.00 C ATOM 209 NZ LYS A 18 -0.270 -5.360 5.912 1.00 0.00 N ATOM 0 H LYS A 18 0.849 1.005 2.954 1.00 0.00 H new ATOM 0 HA LYS A 18 1.942 -0.425 5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.118 -1.114 3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.088 -1.623 2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.066 -3.178 4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.991 -2.602 5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.960 -3.460 4.339 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.013 -3.832 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.072 -5.927 3.881 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.400 -5.315 4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.045 -6.315 6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.124 -4.653 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.302 -5.246 5.859 1.00 0.00 H new ATOM 223 N ASP A 19 4.007 -1.477 4.143 1.00 0.00 N ATOM 224 CA ASP A 19 5.351 -1.759 3.653 1.00 0.00 C ATOM 225 C ASP A 19 5.492 -3.228 3.268 1.00 0.00 C ATOM 226 O ASP A 19 4.923 -4.108 3.915 1.00 0.00 O ATOM 227 CB ASP A 19 6.390 -1.394 4.714 1.00 0.00 C ATOM 228 CG ASP A 19 5.934 -0.256 5.604 1.00 0.00 C ATOM 229 OD1 ASP A 19 5.892 0.896 5.121 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.618 -0.515 6.784 1.00 0.00 O ATOM 0 H ASP A 19 3.720 -2.047 4.939 1.00 0.00 H new ATOM 0 HA ASP A 19 5.522 -1.152 2.764 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.601 -2.270 5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.323 -1.116 4.224 1.00 0.00 H new ATOM 235 N PHE A 20 6.253 -3.487 2.210 1.00 0.00 N ATOM 236 CA PHE A 20 6.467 -4.850 1.737 1.00 0.00 C ATOM 237 C PHE A 20 7.945 -5.102 1.455 1.00 0.00 C ATOM 238 O PHE A 20 8.676 -4.193 1.061 1.00 0.00 O ATOM 239 CB PHE A 20 5.643 -5.110 0.474 1.00 0.00 C ATOM 240 CG PHE A 20 4.201 -4.714 0.607 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.828 -3.380 0.564 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.217 -5.676 0.775 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.501 -3.014 0.687 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.889 -5.315 0.898 1.00 0.00 C ATOM 245 CZ PHE A 20 1.530 -3.982 0.853 1.00 0.00 C ATOM 0 H PHE A 20 6.732 -2.771 1.664 1.00 0.00 H new ATOM 0 HA PHE A 20 6.143 -5.535 2.521 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.086 -4.563 -0.358 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.699 -6.170 0.225 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.582 -2.618 0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.492 -6.720 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.223 -1.971 0.653 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.132 -6.074 1.029 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.492 -3.697 0.947 1.00 0.00 H new ATOM 255 N SER A 21 8.378 -6.342 1.660 1.00 0.00 N ATOM 256 CA SER A 21 9.769 -6.713 1.432 1.00 0.00 C ATOM 257 C SER A 21 10.046 -6.898 -0.057 1.00 0.00 C ATOM 258 O SER A 21 11.193 -6.838 -0.499 1.00 0.00 O ATOM 259 CB SER A 21 10.106 -8.000 2.188 1.00 0.00 C ATOM 260 OG SER A 21 9.316 -9.083 1.728 1.00 0.00 O ATOM 0 H SER A 21 7.785 -7.106 1.984 1.00 0.00 H new ATOM 0 HA SER A 21 10.400 -5.905 1.803 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.162 -8.236 2.059 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.941 -7.853 3.255 1.00 0.00 H new ATOM 0 HG SER A 21 9.551 -9.894 2.225 1.00 0.00 H new ATOM 266 N SER A 22 8.985 -7.121 -0.826 1.00 0.00 N ATOM 267 CA SER A 22 9.112 -7.319 -2.265 1.00 0.00 C ATOM 268 C SER A 22 8.171 -6.389 -3.026 1.00 0.00 C ATOM 269 O SER A 22 7.421 -5.618 -2.426 1.00 0.00 O ATOM 270 CB SER A 22 8.814 -8.774 -2.630 1.00 0.00 C ATOM 271 OG SER A 22 9.642 -9.663 -1.900 1.00 0.00 O ATOM 0 H SER A 22 8.028 -7.169 -0.477 1.00 0.00 H new ATOM 0 HA SER A 22 10.137 -7.084 -2.550 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.767 -8.996 -2.425 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.968 -8.923 -3.699 1.00 0.00 H new ATOM 0 HG SER A 22 9.431 -10.587 -2.150 1.00 0.00 H new ATOM 277 N LYS A 23 8.217 -6.467 -4.352 1.00 0.00 N ATOM 278 CA LYS A 23 7.369 -5.635 -5.197 1.00 0.00 C ATOM 279 C LYS A 23 6.045 -6.332 -5.494 1.00 0.00 C ATOM 280 O LYS A 23 4.992 -5.696 -5.523 1.00 0.00 O ATOM 281 CB LYS A 23 8.088 -5.304 -6.507 1.00 0.00 C ATOM 282 CG LYS A 23 7.234 -4.521 -7.489 1.00 0.00 C ATOM 283 CD LYS A 23 8.089 -3.767 -8.494 1.00 0.00 C ATOM 284 CE LYS A 23 7.262 -3.279 -9.674 1.00 0.00 C ATOM 285 NZ LYS A 23 7.205 -4.290 -10.766 1.00 0.00 N ATOM 0 H LYS A 23 8.833 -7.098 -4.864 1.00 0.00 H new ATOM 0 HA LYS A 23 7.160 -4.710 -4.660 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.987 -4.730 -6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.411 -6.232 -6.979 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.567 -5.203 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.605 -3.817 -6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.563 -2.917 -8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.889 -4.415 -8.852 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.251 -3.049 -9.339 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.689 -2.353 -10.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.633 -3.920 -11.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.168 -4.491 -11.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.775 -5.166 -10.406 1.00 0.00 H new ATOM 299 N SER A 24 6.106 -7.641 -5.711 1.00 0.00 N ATOM 300 CA SER A 24 4.912 -8.424 -6.007 1.00 0.00 C ATOM 301 C SER A 24 3.879 -8.282 -4.894 1.00 0.00 C ATOM 302 O SER A 24 2.747 -7.861 -5.132 1.00 0.00 O ATOM 303 CB SER A 24 5.276 -9.898 -6.196 1.00 0.00 C ATOM 304 OG SER A 24 6.210 -10.322 -5.218 1.00 0.00 O ATOM 0 H SER A 24 6.970 -8.183 -5.687 1.00 0.00 H new ATOM 0 HA SER A 24 4.478 -8.043 -6.932 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.376 -10.509 -6.133 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.694 -10.048 -7.192 1.00 0.00 H new ATOM 0 HG SER A 24 6.425 -11.268 -5.359 1.00 0.00 H new ATOM 310 N TYR A 25 4.279 -8.635 -3.677 1.00 0.00 N ATOM 311 CA TYR A 25 3.388 -8.550 -2.525 1.00 0.00 C ATOM 312 C TYR A 25 2.660 -7.209 -2.498 1.00 0.00 C ATOM 313 O TYR A 25 1.535 -7.110 -2.006 1.00 0.00 O ATOM 314 CB TYR A 25 4.177 -8.741 -1.229 1.00 0.00 C ATOM 315 CG TYR A 25 4.819 -10.104 -1.106 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.137 -11.252 -1.489 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.108 -10.245 -0.607 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.719 -12.500 -1.379 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.699 -11.488 -0.494 1.00 0.00 C ATOM 320 CZ TYR A 25 6.001 -12.613 -0.881 1.00 0.00 C ATOM 321 OH TYR A 25 6.585 -13.853 -0.769 1.00 0.00 O ATOM 0 H TYR A 25 5.214 -8.982 -3.463 1.00 0.00 H new ATOM 0 HA TYR A 25 2.646 -9.344 -2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.952 -7.977 -1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.510 -8.585 -0.381 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.134 -11.167 -1.880 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.658 -9.367 -0.302 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.174 -13.382 -1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.702 -11.579 -0.105 1.00 0.00 H new ATOM 0 HH TYR A 25 7.489 -13.757 -0.402 1.00 0.00 H new ATOM 331 N LEU A 26 3.310 -6.180 -3.030 1.00 0.00 N ATOM 332 CA LEU A 26 2.725 -4.844 -3.068 1.00 0.00 C ATOM 333 C LEU A 26 1.688 -4.735 -4.181 1.00 0.00 C ATOM 334 O LEU A 26 0.541 -4.359 -3.938 1.00 0.00 O ATOM 335 CB LEU A 26 3.819 -3.793 -3.270 1.00 0.00 C ATOM 336 CG LEU A 26 3.341 -2.392 -3.652 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.476 -1.804 -2.547 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.527 -1.484 -3.942 1.00 0.00 C ATOM 0 H LEU A 26 4.241 -6.245 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 26 2.228 -4.664 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.398 -3.719 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.497 -4.148 -4.046 1.00 0.00 H new ATOM 0 HG LEU A 26 2.738 -2.469 -4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.145 -0.807 -2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.607 -2.442 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.055 -1.741 -1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.168 -0.491 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.156 -1.413 -3.055 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.108 -1.896 -4.767 1.00 0.00 H new ATOM 350 N ILE A 27 2.098 -5.068 -5.400 1.00 0.00 N ATOM 351 CA ILE A 27 1.203 -5.011 -6.549 1.00 0.00 C ATOM 352 C ILE A 27 -0.078 -5.795 -6.287 1.00 0.00 C ATOM 353 O ILE A 27 -1.158 -5.410 -6.737 1.00 0.00 O ATOM 354 CB ILE A 27 1.879 -5.562 -7.818 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.110 -4.725 -8.171 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.895 -5.581 -8.977 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.876 -5.251 -9.364 1.00 0.00 C ATOM 0 H ILE A 27 3.044 -5.380 -5.618 1.00 0.00 H new ATOM 0 HA ILE A 27 0.958 -3.961 -6.706 1.00 0.00 H new ATOM 0 HB ILE A 27 2.202 -6.585 -7.624 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.797 -3.701 -8.373 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.776 -4.691 -7.308 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.388 -5.973 -9.867 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.046 -6.216 -8.723 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.544 -4.568 -9.173 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.735 -4.609 -9.557 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.220 -6.265 -9.158 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.226 -5.259 -10.239 1.00 0.00 H new ATOM 369 N VAL A 28 0.048 -6.897 -5.555 1.00 0.00 N ATOM 370 CA VAL A 28 -1.100 -7.735 -5.230 1.00 0.00 C ATOM 371 C VAL A 28 -1.979 -7.077 -4.173 1.00 0.00 C ATOM 372 O VAL A 28 -3.205 -7.187 -4.214 1.00 0.00 O ATOM 373 CB VAL A 28 -0.658 -9.121 -4.724 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.868 -9.966 -4.356 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.195 -9.823 -5.770 1.00 0.00 C ATOM 0 H VAL A 28 0.934 -7.230 -5.176 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.672 -7.858 -6.149 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.054 -8.985 -3.827 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.536 -10.942 -4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.435 -9.467 -3.570 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.502 -10.096 -5.233 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.498 -10.801 -5.396 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.382 -9.948 -6.686 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.081 -9.224 -5.979 1.00 0.00 H new ATOM 385 N HIS A 29 -1.345 -6.392 -3.227 1.00 0.00 N ATOM 386 CA HIS A 29 -2.070 -5.713 -2.158 1.00 0.00 C ATOM 387 C HIS A 29 -2.833 -4.508 -2.699 1.00 0.00 C ATOM 388 O HIS A 29 -4.029 -4.358 -2.452 1.00 0.00 O ATOM 389 CB HIS A 29 -1.104 -5.269 -1.060 1.00 0.00 C ATOM 390 CG HIS A 29 -1.707 -4.306 -0.085 1.00 0.00 C ATOM 391 ND1 HIS A 29 -1.665 -2.954 -0.034 1.00 0.00 N flip ATOM 392 CD2 HIS A 29 -2.459 -4.705 1.000 1.00 0.00 C flip ATOM 393 CE1 HIS A 29 -2.386 -2.564 1.068 1.00 0.00 C flip ATOM 394 NE2 HIS A 29 -2.855 -3.640 1.674 1.00 0.00 N flip ATOM 0 H HIS A 29 -0.331 -6.292 -3.178 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.788 -6.416 -1.737 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.752 -6.148 -0.520 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.231 -4.808 -1.521 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -2.688 -5.728 1.258 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -2.544 -1.544 1.387 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.426 -3.647 2.519 1.00 0.00 H new ATOM 402 N GLN A 30 -2.133 -3.653 -3.437 1.00 0.00 N ATOM 403 CA GLN A 30 -2.745 -2.460 -4.011 1.00 0.00 C ATOM 404 C GLN A 30 -4.121 -2.778 -4.587 1.00 0.00 C ATOM 405 O GLN A 30 -4.960 -1.891 -4.743 1.00 0.00 O ATOM 406 CB GLN A 30 -1.846 -1.874 -5.101 1.00 0.00 C ATOM 407 CG GLN A 30 -0.717 -1.012 -4.559 1.00 0.00 C ATOM 408 CD GLN A 30 0.017 -0.257 -5.650 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.542 0.020 -6.712 1.00 0.00 O ATOM 410 NE2 GLN A 30 1.275 0.080 -5.394 1.00 0.00 N ATOM 0 H GLN A 30 -1.142 -3.764 -3.652 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.865 -1.725 -3.215 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.421 -2.689 -5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.454 -1.277 -5.780 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.122 -0.300 -3.839 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.010 -1.643 -4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.698 -0.170 -4.500 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.819 0.589 -6.091 1.00 0.00 H new ATOM 419 N ARG A 31 -4.345 -4.050 -4.903 1.00 0.00 N ATOM 420 CA ARG A 31 -5.619 -4.484 -5.463 1.00 0.00 C ATOM 421 C ARG A 31 -6.759 -4.232 -4.482 1.00 0.00 C ATOM 422 O ARG A 31 -7.835 -3.773 -4.869 1.00 0.00 O ATOM 423 CB ARG A 31 -5.561 -5.970 -5.824 1.00 0.00 C ATOM 424 CG ARG A 31 -4.432 -6.322 -6.778 1.00 0.00 C ATOM 425 CD ARG A 31 -4.345 -7.822 -7.009 1.00 0.00 C ATOM 426 NE ARG A 31 -5.431 -8.310 -7.855 1.00 0.00 N ATOM 427 CZ ARG A 31 -5.864 -9.566 -7.843 1.00 0.00 C ATOM 428 NH1 ARG A 31 -5.307 -10.455 -7.033 1.00 0.00 N ATOM 429 NH2 ARG A 31 -6.857 -9.934 -8.642 1.00 0.00 N ATOM 0 H ARG A 31 -3.661 -4.797 -4.781 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.807 -3.904 -6.367 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.448 -6.553 -4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.510 -6.263 -6.274 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.587 -5.815 -7.730 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.487 -5.960 -6.374 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.388 -8.062 -7.473 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.373 -8.339 -6.050 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.882 -7.651 -8.490 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.544 -10.176 -6.417 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.642 -11.419 -7.026 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.289 -9.252 -9.266 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.189 -10.898 -8.632 1.00 0.00 H new ATOM 443 N ILE A 32 -6.517 -4.535 -3.211 1.00 0.00 N ATOM 444 CA ILE A 32 -7.524 -4.340 -2.175 1.00 0.00 C ATOM 445 C ILE A 32 -7.974 -2.884 -2.112 1.00 0.00 C ATOM 446 O ILE A 32 -8.951 -2.554 -1.440 1.00 0.00 O ATOM 447 CB ILE A 32 -6.996 -4.762 -0.791 1.00 0.00 C ATOM 448 CG1 ILE A 32 -5.977 -3.742 -0.277 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.376 -6.149 -0.861 1.00 0.00 C ATOM 450 CD1 ILE A 32 -6.005 -3.564 1.225 1.00 0.00 C ATOM 0 H ILE A 32 -5.633 -4.916 -2.874 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.374 -4.969 -2.439 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.833 -4.795 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.978 -4.055 -0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.167 -2.780 -0.752 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.008 -6.433 0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.128 -6.867 -1.188 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.548 -6.142 -1.570 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.257 -2.827 1.518 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.993 -3.221 1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.785 -4.516 1.708 1.00 0.00 H new ATOM 462 N HIS A 33 -7.256 -2.018 -2.820 1.00 0.00 N ATOM 463 CA HIS A 33 -7.583 -0.596 -2.847 1.00 0.00 C ATOM 464 C HIS A 33 -8.201 -0.207 -4.186 1.00 0.00 C ATOM 465 O HIS A 33 -8.965 0.755 -4.274 1.00 0.00 O ATOM 466 CB HIS A 33 -6.332 0.242 -2.586 1.00 0.00 C ATOM 467 CG HIS A 33 -5.790 0.093 -1.198 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.475 0.505 -0.074 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.622 -0.427 -0.754 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.751 0.246 1.000 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.622 -0.320 0.615 1.00 0.00 N ATOM 0 H HIS A 33 -6.445 -2.275 -3.382 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.311 -0.401 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.560 -0.041 -3.301 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.564 1.292 -2.766 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.397 0.942 -0.072 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.836 -0.848 -1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.034 0.461 2.020 1.00 0.00 H new