USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 -170:sc= -5.8! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.44 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.777 K(o=-4.8,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.261 X(o=-4.8,f=-4.8) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.71! C(o=-1.7!,f=-1.6!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.271 -1.390 0.585 1.00 0.00 N ATOM 100 CA ARG A 11 15.085 -0.136 -0.136 1.00 0.00 C ATOM 101 C ARG A 11 15.390 1.058 0.764 1.00 0.00 C ATOM 102 O ARG A 11 15.325 0.976 1.990 1.00 0.00 O ATOM 103 CB ARG A 11 13.654 -0.036 -0.667 1.00 0.00 C ATOM 104 CG ARG A 11 13.407 -0.872 -1.912 1.00 0.00 C ATOM 105 CD ARG A 11 14.008 -0.222 -3.148 1.00 0.00 C ATOM 106 NE ARG A 11 13.685 -0.959 -4.366 1.00 0.00 N ATOM 107 CZ ARG A 11 14.378 -0.854 -5.495 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.428 -0.047 -5.559 1.00 0.00 N ATOM 109 NH2 ARG A 11 14.022 -1.558 -6.562 1.00 0.00 N ATOM 0 HA ARG A 11 15.779 -0.122 -0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.963 -0.351 0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.430 1.007 -0.890 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.837 -1.864 -1.776 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.335 -1.006 -2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.640 0.800 -3.235 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.091 -0.163 -3.036 1.00 0.00 H new ATOM 0 HE ARG A 11 12.883 -1.589 -4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.705 0.495 -4.741 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.958 0.032 -6.427 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.215 -2.181 -6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.555 -1.476 -7.428 1.00 0.00 H new ATOM 123 N PRO A 12 15.732 2.196 0.141 1.00 0.00 N ATOM 124 CA PRO A 12 16.054 3.429 0.865 1.00 0.00 C ATOM 125 C PRO A 12 14.829 4.047 1.531 1.00 0.00 C ATOM 126 O PRO A 12 14.946 4.761 2.527 1.00 0.00 O ATOM 127 CB PRO A 12 16.591 4.354 -0.230 1.00 0.00 C ATOM 128 CG PRO A 12 15.968 3.854 -1.487 1.00 0.00 C ATOM 129 CD PRO A 12 15.831 2.366 -1.318 1.00 0.00 C ATOM 0 HA PRO A 12 16.760 3.252 1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.320 5.392 -0.039 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.679 4.314 -0.284 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.996 4.319 -1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.587 4.093 -2.351 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.947 1.983 -1.828 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.690 1.834 -1.727 1.00 0.00 H new ATOM 137 N PHE A 13 13.655 3.767 0.975 1.00 0.00 N ATOM 138 CA PHE A 13 12.408 4.296 1.515 1.00 0.00 C ATOM 139 C PHE A 13 11.384 3.181 1.712 1.00 0.00 C ATOM 140 O PHE A 13 11.521 2.092 1.154 1.00 0.00 O ATOM 141 CB PHE A 13 11.839 5.369 0.585 1.00 0.00 C ATOM 142 CG PHE A 13 12.641 6.638 0.572 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.891 6.677 -0.025 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.146 7.792 1.157 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.632 7.844 -0.039 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.882 8.962 1.146 1.00 0.00 C ATOM 147 CZ PHE A 13 14.127 8.988 0.548 1.00 0.00 C ATOM 0 H PHE A 13 13.541 3.177 0.151 1.00 0.00 H new ATOM 0 HA PHE A 13 12.622 4.744 2.485 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.788 4.970 -0.428 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.818 5.597 0.889 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.291 5.785 -0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.174 7.777 1.627 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.605 7.861 -0.508 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.484 9.855 1.605 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.704 9.901 0.539 1.00 0.00 H new ATOM 157 N LYS A 14 10.359 3.462 2.509 1.00 0.00 N ATOM 158 CA LYS A 14 9.310 2.486 2.780 1.00 0.00 C ATOM 159 C LYS A 14 7.993 3.180 3.110 1.00 0.00 C ATOM 160 O LYS A 14 7.959 4.386 3.354 1.00 0.00 O ATOM 161 CB LYS A 14 9.722 1.573 3.937 1.00 0.00 C ATOM 162 CG LYS A 14 8.610 0.654 4.412 1.00 0.00 C ATOM 163 CD LYS A 14 9.112 -0.345 5.441 1.00 0.00 C ATOM 164 CE LYS A 14 9.576 -1.635 4.784 1.00 0.00 C ATOM 165 NZ LYS A 14 9.993 -2.652 5.790 1.00 0.00 N ATOM 0 H LYS A 14 10.232 4.358 2.979 1.00 0.00 H new ATOM 0 HA LYS A 14 9.168 1.884 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.574 0.968 3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.056 2.188 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.805 1.249 4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.190 0.120 3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.935 0.094 6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.318 -0.564 6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.771 -2.040 4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.410 -1.422 4.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.302 -3.517 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.778 -2.276 6.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.190 -2.874 6.412 1.00 0.00 H new ATOM 179 N CYS A 15 6.910 2.410 3.117 1.00 0.00 N ATOM 180 CA CYS A 15 5.589 2.950 3.418 1.00 0.00 C ATOM 181 C CYS A 15 5.125 2.510 4.803 1.00 0.00 C ATOM 182 O CYS A 15 5.067 1.318 5.100 1.00 0.00 O ATOM 183 CB CYS A 15 4.578 2.500 2.362 1.00 0.00 C ATOM 184 SG CYS A 15 2.872 3.052 2.683 1.00 0.00 S ATOM 0 H CYS A 15 6.921 1.410 2.918 1.00 0.00 H new ATOM 0 HA CYS A 15 5.657 4.038 3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.893 2.877 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.591 1.412 2.302 1.00 0.00 H new ATOM 0 HG CYS A 15 2.061 2.455 1.861 1.00 0.00 H new ATOM 189 N ASN A 16 4.794 3.482 5.647 1.00 0.00 N ATOM 190 CA ASN A 16 4.335 3.196 7.001 1.00 0.00 C ATOM 191 C ASN A 16 2.840 2.892 7.016 1.00 0.00 C ATOM 192 O ASN A 16 2.180 3.021 8.046 1.00 0.00 O ATOM 193 CB ASN A 16 4.635 4.378 7.925 1.00 0.00 C ATOM 194 CG ASN A 16 6.086 4.813 7.853 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.991 3.984 7.756 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.314 6.121 7.901 1.00 0.00 N ATOM 0 H ASN A 16 4.835 4.475 5.417 1.00 0.00 H new ATOM 0 HA ASN A 16 4.871 2.317 7.361 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.993 5.217 7.657 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.391 4.105 8.952 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.270 6.474 7.857 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.533 6.772 7.982 1.00 0.00 H new ATOM 203 N GLU A 17 2.312 2.487 5.864 1.00 0.00 N ATOM 204 CA GLU A 17 0.895 2.166 5.745 1.00 0.00 C ATOM 205 C GLU A 17 0.694 0.671 5.511 1.00 0.00 C ATOM 206 O GLU A 17 -0.030 0.006 6.252 1.00 0.00 O ATOM 207 CB GLU A 17 0.263 2.962 4.601 1.00 0.00 C ATOM 208 CG GLU A 17 0.698 4.417 4.560 1.00 0.00 C ATOM 209 CD GLU A 17 -0.071 5.284 5.537 1.00 0.00 C ATOM 210 OE1 GLU A 17 0.124 5.116 6.759 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.867 6.131 5.080 1.00 0.00 O ATOM 0 H GLU A 17 2.844 2.374 5.001 1.00 0.00 H new ATOM 0 HA GLU A 17 0.407 2.439 6.681 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.520 2.488 3.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.822 2.918 4.695 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.763 4.480 4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.561 4.805 3.551 1.00 0.00 H new ATOM 218 N CYS A 18 1.340 0.149 4.473 1.00 0.00 N ATOM 219 CA CYS A 18 1.233 -1.266 4.139 1.00 0.00 C ATOM 220 C CYS A 18 2.578 -1.968 4.307 1.00 0.00 C ATOM 221 O CYS A 18 2.649 -3.076 4.838 1.00 0.00 O ATOM 222 CB CYS A 18 0.734 -1.436 2.703 1.00 0.00 C ATOM 223 SG CYS A 18 1.761 -0.597 1.454 1.00 0.00 S ATOM 0 H CYS A 18 1.943 0.685 3.849 1.00 0.00 H new ATOM 0 HA CYS A 18 0.517 -1.722 4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.692 -2.500 2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.285 -1.054 2.636 1.00 0.00 H new ATOM 0 HG CYS A 18 1.259 -0.800 0.272 1.00 0.00 H new ATOM 228 N GLY A 19 3.642 -1.314 3.852 1.00 0.00 N ATOM 229 CA GLY A 19 4.970 -1.890 3.961 1.00 0.00 C ATOM 230 C GLY A 19 5.705 -1.908 2.636 1.00 0.00 C ATOM 231 O GLY A 19 6.634 -2.693 2.443 1.00 0.00 O ATOM 0 H GLY A 19 3.608 -0.395 3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.551 -1.321 4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.891 -2.908 4.343 1.00 0.00 H new ATOM 235 N LYS A 20 5.289 -1.042 1.719 1.00 0.00 N ATOM 236 CA LYS A 20 5.913 -0.960 0.403 1.00 0.00 C ATOM 237 C LYS A 20 7.262 -0.252 0.485 1.00 0.00 C ATOM 238 O LYS A 20 7.527 0.494 1.426 1.00 0.00 O ATOM 239 CB LYS A 20 4.996 -0.222 -0.575 1.00 0.00 C ATOM 240 CG LYS A 20 5.404 -0.382 -2.029 1.00 0.00 C ATOM 241 CD LYS A 20 5.409 -1.842 -2.449 1.00 0.00 C ATOM 242 CE LYS A 20 5.275 -1.989 -3.957 1.00 0.00 C ATOM 243 NZ LYS A 20 6.527 -1.606 -4.666 1.00 0.00 N ATOM 0 H LYS A 20 4.521 -0.386 1.863 1.00 0.00 H new ATOM 0 HA LYS A 20 6.076 -1.975 0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.977 -0.587 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.988 0.838 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.718 0.178 -2.664 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.396 0.044 -2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.334 -2.314 -2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.589 -2.366 -1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.021 -3.021 -4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.453 -1.367 -4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.394 -1.720 -5.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.756 -0.614 -4.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.307 -2.216 -4.348 1.00 0.00 H new ATOM 257 N GLY A 21 8.111 -0.490 -0.511 1.00 0.00 N ATOM 258 CA GLY A 21 9.421 0.133 -0.533 1.00 0.00 C ATOM 259 C GLY A 21 9.822 0.591 -1.921 1.00 0.00 C ATOM 260 O GLY A 21 9.583 -0.107 -2.906 1.00 0.00 O ATOM 0 H GLY A 21 7.914 -1.103 -1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.425 0.988 0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.162 -0.573 -0.159 1.00 0.00 H new ATOM 264 N PHE A 22 10.432 1.770 -2.001 1.00 0.00 N ATOM 265 CA PHE A 22 10.864 2.322 -3.279 1.00 0.00 C ATOM 266 C PHE A 22 12.288 2.863 -3.185 1.00 0.00 C ATOM 267 O PHE A 22 12.814 3.068 -2.092 1.00 0.00 O ATOM 268 CB PHE A 22 9.913 3.434 -3.726 1.00 0.00 C ATOM 269 CG PHE A 22 8.474 3.005 -3.781 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.771 2.741 -2.617 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.824 2.868 -4.997 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.448 2.346 -2.665 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.501 2.474 -5.052 1.00 0.00 C ATOM 274 CZ PHE A 22 5.811 2.213 -3.884 1.00 0.00 C ATOM 0 H PHE A 22 10.638 2.361 -1.195 1.00 0.00 H new ATOM 0 HA PHE A 22 10.847 1.520 -4.017 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.007 4.278 -3.043 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.217 3.787 -4.712 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.263 2.845 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.358 3.072 -5.913 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.912 2.141 -1.750 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.007 2.370 -6.007 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.776 1.906 -3.924 1.00 0.00 H new ATOM 284 N GLY A 23 12.906 3.091 -4.340 1.00 0.00 N ATOM 285 CA GLY A 23 14.262 3.605 -4.366 1.00 0.00 C ATOM 286 C GLY A 23 14.308 5.120 -4.396 1.00 0.00 C ATOM 287 O GLY A 23 15.146 5.736 -3.738 1.00 0.00 O ATOM 0 H GLY A 23 12.491 2.929 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.800 3.246 -3.489 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.780 3.212 -5.241 1.00 0.00 H new ATOM 291 N ARG A 24 13.406 5.722 -5.164 1.00 0.00 N ATOM 292 CA ARG A 24 13.348 7.174 -5.280 1.00 0.00 C ATOM 293 C ARG A 24 12.309 7.755 -4.326 1.00 0.00 C ATOM 294 O ARG A 24 11.198 7.238 -4.213 1.00 0.00 O ATOM 295 CB ARG A 24 13.019 7.580 -6.718 1.00 0.00 C ATOM 296 CG ARG A 24 14.211 7.506 -7.659 1.00 0.00 C ATOM 297 CD ARG A 24 14.572 6.066 -7.989 1.00 0.00 C ATOM 298 NE ARG A 24 15.886 5.962 -8.618 1.00 0.00 N ATOM 299 CZ ARG A 24 16.587 4.835 -8.674 1.00 0.00 C ATOM 300 NH1 ARG A 24 16.101 3.722 -8.141 1.00 0.00 N ATOM 301 NH2 ARG A 24 17.776 4.820 -9.263 1.00 0.00 N ATOM 0 H ARG A 24 12.705 5.227 -5.715 1.00 0.00 H new ATOM 0 HA ARG A 24 14.326 7.574 -5.012 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.227 6.934 -7.097 1.00 0.00 H new ATOM 0 HB3 ARG A 24 12.628 8.598 -6.719 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.984 8.045 -8.579 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.068 8.001 -7.202 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.559 5.471 -7.076 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.817 5.646 -8.654 1.00 0.00 H new ATOM 0 HE ARG A 24 16.287 6.801 -9.037 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.188 3.730 -7.687 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.641 2.858 -8.185 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.153 5.674 -9.673 1.00 0.00 H new ATOM 0 HH22 ARG A 24 18.313 3.954 -9.305 1.00 0.00 H new ATOM 315 N ARG A 25 12.678 8.833 -3.642 1.00 0.00 N ATOM 316 CA ARG A 25 11.779 9.483 -2.696 1.00 0.00 C ATOM 317 C ARG A 25 10.429 9.777 -3.344 1.00 0.00 C ATOM 318 O ARG A 25 9.379 9.493 -2.769 1.00 0.00 O ATOM 319 CB ARG A 25 12.401 10.781 -2.178 1.00 0.00 C ATOM 320 CG ARG A 25 11.721 11.328 -0.934 1.00 0.00 C ATOM 321 CD ARG A 25 10.238 11.568 -1.170 1.00 0.00 C ATOM 322 NE ARG A 25 9.720 12.655 -0.343 1.00 0.00 N ATOM 323 CZ ARG A 25 9.308 12.493 0.910 1.00 0.00 C ATOM 324 NH1 ARG A 25 9.354 11.295 1.477 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.851 13.531 1.598 1.00 0.00 N ATOM 0 H ARG A 25 13.594 9.275 -3.725 1.00 0.00 H new ATOM 0 HA ARG A 25 11.621 8.804 -1.858 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.455 10.607 -1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.359 11.534 -2.965 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.851 10.627 -0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.199 12.262 -0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.072 11.802 -2.222 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.684 10.654 -0.955 1.00 0.00 H new ATOM 0 HE ARG A 25 9.672 13.589 -0.749 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.706 10.495 0.951 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.037 11.174 2.439 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.816 14.454 1.165 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.535 13.406 2.560 1.00 0.00 H new ATOM 339 N SER A 26 10.466 10.347 -4.544 1.00 0.00 N ATOM 340 CA SER A 26 9.246 10.683 -5.269 1.00 0.00 C ATOM 341 C SER A 26 8.476 9.423 -5.651 1.00 0.00 C ATOM 342 O SER A 26 7.245 9.403 -5.630 1.00 0.00 O ATOM 343 CB SER A 26 9.579 11.491 -6.524 1.00 0.00 C ATOM 344 OG SER A 26 8.461 12.249 -6.955 1.00 0.00 O ATOM 0 H SER A 26 11.328 10.586 -5.035 1.00 0.00 H new ATOM 0 HA SER A 26 8.618 11.286 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.417 12.157 -6.319 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.895 10.817 -7.321 1.00 0.00 H new ATOM 0 HG SER A 26 8.700 12.758 -7.758 1.00 0.00 H new ATOM 350 N HIS A 27 9.211 8.371 -6.000 1.00 0.00 N ATOM 351 CA HIS A 27 8.598 7.105 -6.386 1.00 0.00 C ATOM 352 C HIS A 27 7.673 6.591 -5.287 1.00 0.00 C ATOM 353 O HIS A 27 6.618 6.021 -5.566 1.00 0.00 O ATOM 354 CB HIS A 27 9.677 6.065 -6.690 1.00 0.00 C ATOM 355 CG HIS A 27 10.162 6.100 -8.106 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.875 5.071 -8.684 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.031 7.049 -9.063 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.164 5.386 -9.934 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.662 6.581 -10.189 1.00 0.00 N ATOM 0 H HIS A 27 10.231 8.371 -6.023 1.00 0.00 H new ATOM 0 HA HIS A 27 8.004 7.275 -7.284 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.523 6.225 -6.021 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.283 5.072 -6.474 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.525 7.997 -8.960 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.717 4.771 -10.629 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.732 7.076 -11.078 1.00 0.00 H new ATOM 367 N LEU A 28 8.077 6.795 -4.038 1.00 0.00 N ATOM 368 CA LEU A 28 7.284 6.351 -2.896 1.00 0.00 C ATOM 369 C LEU A 28 6.199 7.368 -2.559 1.00 0.00 C ATOM 370 O LEU A 28 5.027 7.017 -2.420 1.00 0.00 O ATOM 371 CB LEU A 28 8.186 6.128 -1.681 1.00 0.00 C ATOM 372 CG LEU A 28 7.485 6.098 -0.322 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.680 4.818 -0.165 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.499 6.234 0.804 1.00 0.00 C ATOM 0 H LEU A 28 8.948 7.264 -3.790 1.00 0.00 H new ATOM 0 HA LEU A 28 6.803 5.410 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.716 5.185 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.938 6.917 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 28 6.799 6.943 -0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.188 4.814 0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.928 4.762 -0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.346 3.958 -0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.982 6.211 1.764 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.210 5.410 0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.032 7.179 0.702 1.00 0.00 H new ATOM 386 N ALA A 29 6.596 8.630 -2.431 1.00 0.00 N ATOM 387 CA ALA A 29 5.656 9.698 -2.114 1.00 0.00 C ATOM 388 C ALA A 29 4.319 9.479 -2.814 1.00 0.00 C ATOM 389 O ALA A 29 3.259 9.690 -2.227 1.00 0.00 O ATOM 390 CB ALA A 29 6.242 11.048 -2.501 1.00 0.00 C ATOM 0 H ALA A 29 7.562 8.938 -2.542 1.00 0.00 H new ATOM 0 HA ALA A 29 5.479 9.685 -1.039 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.530 11.837 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.168 11.214 -1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.449 11.062 -3.571 1.00 0.00 H new ATOM 396 N GLY A 30 4.378 9.054 -4.073 1.00 0.00 N ATOM 397 CA GLY A 30 3.165 8.814 -4.832 1.00 0.00 C ATOM 398 C GLY A 30 2.390 7.615 -4.323 1.00 0.00 C ATOM 399 O GLY A 30 1.158 7.614 -4.329 1.00 0.00 O ATOM 0 H GLY A 30 5.244 8.872 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.530 9.699 -4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.421 8.659 -5.880 1.00 0.00 H new ATOM 403 N HIS A 31 3.112 6.590 -3.882 1.00 0.00 N ATOM 404 CA HIS A 31 2.484 5.377 -3.368 1.00 0.00 C ATOM 405 C HIS A 31 1.575 5.696 -2.185 1.00 0.00 C ATOM 406 O HIS A 31 0.680 4.919 -1.849 1.00 0.00 O ATOM 407 CB HIS A 31 3.550 4.364 -2.949 1.00 0.00 C ATOM 408 CG HIS A 31 2.994 3.173 -2.231 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.415 2.104 -2.882 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.933 2.884 -0.910 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.020 1.211 -1.993 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.323 1.660 -0.788 1.00 0.00 N ATOM 0 H HIS A 31 4.132 6.575 -3.870 1.00 0.00 H new ATOM 0 HA HIS A 31 1.877 4.946 -4.164 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.087 4.026 -3.835 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.277 4.859 -2.306 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.297 3.502 -0.102 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.532 0.273 -2.214 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.134 1.176 0.090 1.00 0.00 H new ATOM 420 N LEU A 32 1.811 6.842 -1.555 1.00 0.00 N ATOM 421 CA LEU A 32 1.014 7.263 -0.409 1.00 0.00 C ATOM 422 C LEU A 32 -0.153 8.141 -0.850 1.00 0.00 C ATOM 423 O LEU A 32 -1.194 8.183 -0.194 1.00 0.00 O ATOM 424 CB LEU A 32 1.887 8.021 0.593 1.00 0.00 C ATOM 425 CG LEU A 32 3.076 7.249 1.165 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.773 5.759 1.212 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.329 7.514 0.343 1.00 0.00 C ATOM 0 H LEU A 32 2.548 7.496 -1.819 1.00 0.00 H new ATOM 0 HA LEU A 32 0.612 6.370 0.070 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.263 8.922 0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.257 8.345 1.421 1.00 0.00 H new ATOM 0 HG LEU A 32 3.253 7.595 2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.631 5.226 1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.902 5.585 1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.569 5.397 0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.165 6.956 0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.163 7.196 -0.686 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.557 8.580 0.361 1.00 0.00 H new ATOM 439 N ARG A 33 0.028 8.840 -1.966 1.00 0.00 N ATOM 440 CA ARG A 33 -1.010 9.717 -2.495 1.00 0.00 C ATOM 441 C ARG A 33 -2.300 8.942 -2.745 1.00 0.00 C ATOM 442 O ARG A 33 -3.397 9.497 -2.660 1.00 0.00 O ATOM 443 CB ARG A 33 -0.538 10.375 -3.792 1.00 0.00 C ATOM 444 CG ARG A 33 0.519 11.447 -3.582 1.00 0.00 C ATOM 445 CD ARG A 33 0.513 12.465 -4.711 1.00 0.00 C ATOM 446 NE ARG A 33 -0.455 13.534 -4.479 1.00 0.00 N ATOM 447 CZ ARG A 33 -0.368 14.738 -5.034 1.00 0.00 C ATOM 448 NH1 ARG A 33 0.637 15.024 -5.850 1.00 0.00 N ATOM 449 NH2 ARG A 33 -1.288 15.658 -4.773 1.00 0.00 N ATOM 0 H ARG A 33 0.883 8.816 -2.521 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.209 10.492 -1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.138 9.607 -4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.396 10.817 -4.298 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.341 11.953 -2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.502 10.982 -3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.509 12.895 -4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.281 11.963 -5.650 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.241 13.346 -3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.346 14.319 -6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.702 15.949 -6.275 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.063 15.441 -4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.220 16.582 -5.199 1.00 0.00 H new ATOM 463 N LEU A 34 -2.162 7.657 -3.055 1.00 0.00 N ATOM 464 CA LEU A 34 -3.317 6.806 -3.318 1.00 0.00 C ATOM 465 C LEU A 34 -3.953 6.333 -2.015 1.00 0.00 C ATOM 466 O LEU A 34 -5.132 5.976 -1.981 1.00 0.00 O ATOM 467 CB LEU A 34 -2.903 5.600 -4.163 1.00 0.00 C ATOM 468 CG LEU A 34 -1.930 4.621 -3.505 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.680 3.631 -2.627 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.115 3.888 -4.561 1.00 0.00 C ATOM 0 H LEU A 34 -1.262 7.182 -3.130 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.053 7.393 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.803 5.053 -4.444 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.451 5.966 -5.085 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.245 5.188 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.971 2.943 -2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.219 4.171 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.389 3.069 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.428 3.196 -4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.785 3.333 -5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.547 4.610 -5.148 1.00 0.00 H new ATOM 482 N HIS A 35 -3.167 6.336 -0.943 1.00 0.00 N ATOM 483 CA HIS A 35 -3.655 5.910 0.364 1.00 0.00 C ATOM 484 C HIS A 35 -4.661 6.913 0.921 1.00 0.00 C ATOM 485 O HIS A 35 -5.632 6.534 1.576 1.00 0.00 O ATOM 486 CB HIS A 35 -2.489 5.745 1.338 1.00 0.00 C ATOM 487 CG HIS A 35 -1.908 4.365 1.349 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.603 3.259 1.791 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.690 3.914 0.967 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.838 2.188 1.682 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.672 2.558 1.184 1.00 0.00 N ATOM 0 H HIS A 35 -2.190 6.629 -0.954 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.155 4.949 0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.706 6.458 1.079 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.828 5.996 2.343 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.117 4.510 0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.118 1.181 1.954 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.114 1.937 0.992 1.00 0.00 H new ATOM 499 N SER A 36 -4.421 8.193 0.657 1.00 0.00 N ATOM 500 CA SER A 36 -5.304 9.251 1.137 1.00 0.00 C ATOM 501 C SER A 36 -6.670 9.165 0.463 1.00 0.00 C ATOM 502 O SER A 36 -7.652 9.724 0.952 1.00 0.00 O ATOM 503 CB SER A 36 -4.679 10.623 0.875 1.00 0.00 C ATOM 504 OG SER A 36 -5.637 11.656 1.025 1.00 0.00 O ATOM 0 H SER A 36 -3.623 8.523 0.114 1.00 0.00 H new ATOM 0 HA SER A 36 -5.439 9.120 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.851 10.787 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.264 10.651 -0.133 1.00 0.00 H new ATOM 0 HG SER A 36 -5.213 12.523 0.854 1.00 0.00 H new