USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 352 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 44 SER OG : rot 6:sc= 0.0508 USER MOD Set 1.2: A 47 THR OG1 : rot 33:sc= -1.24! USER MOD Set 2.1: A 35 CYS SG : rot 151:sc= 0.71 USER MOD Set 2.2: A 38 CYS SG : rot -44:sc= -1.58! USER MOD Set 2.3: A 51 HIS : no HE2:sc= 0.262 K(o=-0.48,f=-1.6) USER MOD Set 2.4: A 55 HIS : no HD1:sc= 0.127 K(o=-0.48,f=-1.9) USER MOD Set 3.1: A 6 CYS SG : rot -134:sc= 0.278 USER MOD Set 3.2: A 9 CYS SG : rot 141:sc= 0.462 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.2 K(o=0.68,f=-0.066) USER MOD Set 3.4: A 26 HIS : no HD1:sc= -0.257 X(o=0.68,f=0.64) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -63:sc= 0.416 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.38 K(o=-1.4,f=-0.14) USER MOD Single : A 25 THR OG1 : rot -89:sc= 1.29 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 159:sc= -0.138 (180deg=-0.614) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.013) USER MOD Single : A 54 THR OG1 : rot -74:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.426 16.081 6.144 1.00 0.00 N ATOM 57 CA LYS A 5 -1.394 15.587 7.081 1.00 0.00 C ATOM 58 C LYS A 5 -1.159 14.083 6.864 1.00 0.00 C ATOM 59 O LYS A 5 -2.113 13.304 6.835 1.00 0.00 O ATOM 60 CB LYS A 5 -1.812 15.847 8.561 1.00 0.00 C ATOM 61 CG LYS A 5 -0.813 15.292 9.617 1.00 0.00 C ATOM 62 CD LYS A 5 -1.263 15.515 11.081 1.00 0.00 C ATOM 63 CE LYS A 5 -1.311 16.997 11.476 1.00 0.00 C ATOM 64 NZ LYS A 5 -1.731 17.184 12.887 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.470 16.130 6.883 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.922 16.921 8.712 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.791 15.399 8.734 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.676 14.224 9.448 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.158 15.765 9.469 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.250 15.075 11.223 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.581 14.989 11.749 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.328 17.443 11.329 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.002 17.525 10.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.750 18.199 13.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.680 16.781 13.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.057 16.703 13.516 1.00 0.00 H new ATOM 78 N CYS A 6 0.110 13.683 6.689 1.00 0.00 N ATOM 79 CA CYS A 6 0.500 12.260 6.713 1.00 0.00 C ATOM 80 C CYS A 6 0.491 11.773 8.160 1.00 0.00 C ATOM 81 O CYS A 6 1.261 12.279 8.976 1.00 0.00 O ATOM 82 CB CYS A 6 1.894 12.074 6.106 1.00 0.00 C ATOM 83 SG CYS A 6 2.542 10.379 6.187 1.00 0.00 S ATOM 0 H CYS A 6 0.887 14.325 6.529 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.208 11.680 6.121 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.865 12.387 5.062 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.589 12.738 6.619 1.00 0.00 H new ATOM 0 HG CYS A 6 3.773 10.404 6.605 1.00 0.00 H new ATOM 88 N ASN A 7 -0.375 10.792 8.473 1.00 0.00 N ATOM 89 CA ASN A 7 -0.607 10.343 9.860 1.00 0.00 C ATOM 90 C ASN A 7 0.624 9.594 10.428 1.00 0.00 C ATOM 91 O ASN A 7 0.872 9.628 11.641 1.00 0.00 O ATOM 92 CB ASN A 7 -1.886 9.465 9.917 1.00 0.00 C ATOM 93 CG ASN A 7 -2.318 9.094 11.346 1.00 0.00 C ATOM 94 OD1 ASN A 7 -3.064 9.825 11.995 1.00 0.00 O ATOM 95 ND2 ASN A 7 -1.857 7.958 11.844 1.00 0.00 N ATOM 0 H ASN A 7 -0.930 10.291 7.779 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.758 11.219 10.491 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.702 9.995 9.426 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.714 8.550 9.350 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.119 7.671 12.787 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.239 7.369 11.285 1.00 0.00 H new ATOM 102 N VAL A 8 1.407 8.932 9.542 1.00 0.00 N ATOM 103 CA VAL A 8 2.654 8.220 9.927 1.00 0.00 C ATOM 104 C VAL A 8 3.717 9.213 10.448 1.00 0.00 C ATOM 105 O VAL A 8 4.299 9.028 11.518 1.00 0.00 O ATOM 106 CB VAL A 8 3.281 7.413 8.722 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.485 6.555 9.182 1.00 0.00 C ATOM 108 CG2 VAL A 8 2.221 6.552 8.004 1.00 0.00 C ATOM 0 H VAL A 8 1.195 8.875 8.546 1.00 0.00 H new ATOM 0 HA VAL A 8 2.372 7.519 10.712 1.00 0.00 H new ATOM 0 HB VAL A 8 3.652 8.142 8.002 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.893 6.013 8.329 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.255 7.203 9.601 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.157 5.844 9.940 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.688 6.011 7.181 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.792 5.840 8.709 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.433 7.196 7.614 1.00 0.00 H new ATOM 118 N CYS A 9 3.931 10.280 9.664 1.00 0.00 N ATOM 119 CA CYS A 9 5.034 11.248 9.890 1.00 0.00 C ATOM 120 C CYS A 9 4.629 12.367 10.862 1.00 0.00 C ATOM 121 O CYS A 9 5.489 12.988 11.499 1.00 0.00 O ATOM 122 CB CYS A 9 5.450 11.871 8.553 1.00 0.00 C ATOM 123 SG CYS A 9 6.165 10.687 7.374 1.00 0.00 S ATOM 0 H CYS A 9 3.350 10.503 8.855 1.00 0.00 H new ATOM 0 HA CYS A 9 5.866 10.701 10.334 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.579 12.341 8.097 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.176 12.662 8.743 1.00 0.00 H new ATOM 0 HG CYS A 9 5.755 10.969 6.173 1.00 0.00 H new ATOM 128 N SER A 10 3.315 12.639 10.897 1.00 0.00 N ATOM 129 CA SER A 10 2.669 13.685 11.723 1.00 0.00 C ATOM 130 C SER A 10 2.941 15.101 11.162 1.00 0.00 C ATOM 131 O SER A 10 2.728 16.110 11.845 1.00 0.00 O ATOM 132 CB SER A 10 3.054 13.556 13.225 1.00 0.00 C ATOM 133 OG SER A 10 2.785 12.244 13.700 1.00 0.00 O ATOM 0 H SER A 10 2.643 12.120 10.331 1.00 0.00 H new ATOM 0 HA SER A 10 1.592 13.527 11.667 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.111 13.786 13.356 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.494 14.283 13.813 1.00 0.00 H new ATOM 0 HG SER A 10 3.035 12.181 14.646 1.00 0.00 H new ATOM 139 N ARG A 11 3.387 15.156 9.883 1.00 0.00 N ATOM 140 CA ARG A 11 3.676 16.412 9.157 1.00 0.00 C ATOM 141 C ARG A 11 2.635 16.632 8.042 1.00 0.00 C ATOM 142 O ARG A 11 1.798 15.760 7.787 1.00 0.00 O ATOM 143 CB ARG A 11 5.097 16.358 8.536 1.00 0.00 C ATOM 144 CG ARG A 11 6.248 16.089 9.528 1.00 0.00 C ATOM 145 CD ARG A 11 7.617 16.111 8.827 1.00 0.00 C ATOM 146 NE ARG A 11 8.727 15.781 9.734 1.00 0.00 N ATOM 147 CZ ARG A 11 10.024 15.910 9.428 1.00 0.00 C ATOM 148 NH1 ARG A 11 10.406 16.506 8.306 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 10.939 15.459 10.263 1.00 0.00 N ATOM 0 H ARG A 11 3.557 14.320 9.323 1.00 0.00 H new ATOM 0 HA ARG A 11 3.626 17.240 9.864 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.111 15.581 7.772 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.290 17.305 8.031 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.231 16.840 10.318 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.099 15.121 10.005 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.607 15.402 7.999 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.785 17.099 8.399 1.00 0.00 H new ATOM 0 HE ARG A 11 8.492 15.429 10.662 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.707 16.875 7.661 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.399 16.596 8.089 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.657 15.015 11.137 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.929 15.554 10.035 1.00 0.00 H new ATOM 163 N THR A 12 2.753 17.760 7.329 1.00 0.00 N ATOM 164 CA THR A 12 1.816 18.150 6.261 1.00 0.00 C ATOM 165 C THR A 12 2.597 18.532 4.990 1.00 0.00 C ATOM 166 O THR A 12 3.764 18.953 5.066 1.00 0.00 O ATOM 167 CB THR A 12 0.895 19.345 6.716 1.00 0.00 C ATOM 168 OG1 THR A 12 -0.099 19.630 5.714 1.00 0.00 O ATOM 169 CG2 THR A 12 1.708 20.629 6.987 1.00 0.00 C ATOM 0 H THR A 12 3.505 18.433 7.476 1.00 0.00 H new ATOM 0 HA THR A 12 1.173 17.297 6.044 1.00 0.00 H new ATOM 0 HB THR A 12 0.413 19.034 7.643 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.663 20.373 6.014 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.034 21.427 7.298 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.435 20.439 7.777 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.230 20.928 6.078 1.00 0.00 H new ATOM 177 N PHE A 13 1.958 18.361 3.825 1.00 0.00 N ATOM 178 CA PHE A 13 2.477 18.846 2.532 1.00 0.00 C ATOM 179 C PHE A 13 1.579 20.000 2.083 1.00 0.00 C ATOM 180 O PHE A 13 0.359 19.941 2.265 1.00 0.00 O ATOM 181 CB PHE A 13 2.496 17.721 1.456 1.00 0.00 C ATOM 182 CG PHE A 13 3.448 17.973 0.274 1.00 0.00 C ATOM 183 CD1 PHE A 13 3.076 18.784 -0.801 1.00 0.00 C ATOM 184 CD2 PHE A 13 4.715 17.389 0.237 1.00 0.00 C ATOM 185 CE1 PHE A 13 3.932 18.992 -1.869 1.00 0.00 C ATOM 186 CE2 PHE A 13 5.569 17.600 -0.830 1.00 0.00 C ATOM 187 CZ PHE A 13 5.175 18.403 -1.884 1.00 0.00 C ATOM 0 H PHE A 13 1.062 17.880 3.749 1.00 0.00 H new ATOM 0 HA PHE A 13 3.509 19.177 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.776 16.783 1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.485 17.591 1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.105 19.256 -0.799 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.034 16.761 1.056 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.623 19.618 -2.693 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.545 17.137 -0.840 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.842 18.568 -2.718 1.00 0.00 H new ATOM 197 N PHE A 14 2.186 21.030 1.479 1.00 0.00 N ATOM 198 CA PHE A 14 1.500 22.280 1.084 1.00 0.00 C ATOM 199 C PHE A 14 0.431 22.086 -0.024 1.00 0.00 C ATOM 200 O PHE A 14 -0.303 23.031 -0.348 1.00 0.00 O ATOM 201 CB PHE A 14 2.560 23.337 0.667 1.00 0.00 C ATOM 202 CG PHE A 14 3.620 23.579 1.753 1.00 0.00 C ATOM 203 CD1 PHE A 14 3.411 24.506 2.778 1.00 0.00 C ATOM 204 CD2 PHE A 14 4.816 22.854 1.763 1.00 0.00 C ATOM 205 CE1 PHE A 14 4.363 24.706 3.763 1.00 0.00 C ATOM 206 CE2 PHE A 14 5.761 23.052 2.751 1.00 0.00 C ATOM 207 CZ PHE A 14 5.535 23.978 3.749 1.00 0.00 C ATOM 0 H PHE A 14 3.179 21.024 1.246 1.00 0.00 H new ATOM 0 HA PHE A 14 0.945 22.632 1.953 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.053 23.009 -0.248 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.058 24.278 0.440 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.493 25.075 2.802 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.004 22.128 0.986 1.00 0.00 H new ATOM 0 HE1 PHE A 14 4.188 25.432 4.543 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.678 22.481 2.742 1.00 0.00 H new ATOM 0 HZ PHE A 14 6.276 24.133 4.519 1.00 0.00 H new ATOM 217 N SER A 15 0.347 20.869 -0.594 1.00 0.00 N ATOM 218 CA SER A 15 -0.736 20.462 -1.504 1.00 0.00 C ATOM 219 C SER A 15 -1.328 19.112 -1.043 1.00 0.00 C ATOM 220 O SER A 15 -0.606 18.274 -0.472 1.00 0.00 O ATOM 221 CB SER A 15 -0.204 20.355 -2.952 1.00 0.00 C ATOM 222 OG SER A 15 0.854 19.416 -3.046 1.00 0.00 O ATOM 0 H SER A 15 1.037 20.135 -0.433 1.00 0.00 H new ATOM 0 HA SER A 15 -1.523 21.216 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.015 20.060 -3.618 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.144 21.332 -3.287 1.00 0.00 H new ATOM 0 HG SER A 15 1.610 19.720 -2.502 1.00 0.00 H new ATOM 228 N GLU A 16 -2.655 18.925 -1.268 1.00 0.00 N ATOM 229 CA GLU A 16 -3.321 17.612 -1.108 1.00 0.00 C ATOM 230 C GLU A 16 -2.614 16.562 -1.969 1.00 0.00 C ATOM 231 O GLU A 16 -2.142 15.557 -1.457 1.00 0.00 O ATOM 232 CB GLU A 16 -4.823 17.676 -1.520 1.00 0.00 C ATOM 233 CG GLU A 16 -5.756 18.434 -0.559 1.00 0.00 C ATOM 234 CD GLU A 16 -5.890 17.780 0.827 1.00 0.00 C ATOM 235 OE1 GLU A 16 -6.175 16.565 0.894 1.00 0.00 O ATOM 236 OE2 GLU A 16 -5.762 18.488 1.847 1.00 0.00 O1- ATOM 0 H GLU A 16 -3.284 19.672 -1.562 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.262 17.339 -0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.890 18.143 -2.503 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.194 16.656 -1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.385 19.451 -0.435 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.745 18.508 -1.012 1.00 0.00 H new ATOM 243 N ASN A 17 -2.476 16.874 -3.273 1.00 0.00 N ATOM 244 CA ASN A 17 -1.938 15.945 -4.287 1.00 0.00 C ATOM 245 C ASN A 17 -0.486 15.525 -3.967 1.00 0.00 C ATOM 246 O ASN A 17 -0.075 14.409 -4.285 1.00 0.00 O ATOM 247 CB ASN A 17 -2.029 16.607 -5.688 1.00 0.00 C ATOM 248 CG ASN A 17 -1.634 15.684 -6.850 1.00 0.00 C ATOM 249 OD1 ASN A 17 -2.453 14.919 -7.362 1.00 0.00 O ATOM 250 ND2 ASN A 17 -0.383 15.753 -7.283 1.00 0.00 N ATOM 0 H ASN A 17 -2.736 17.783 -3.655 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.538 15.035 -4.277 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.050 16.955 -5.847 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.386 17.487 -5.704 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.078 15.164 -8.058 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.275 16.395 -6.841 1.00 0.00 H new ATOM 257 N GLY A 18 0.259 16.423 -3.298 1.00 0.00 N ATOM 258 CA GLY A 18 1.647 16.169 -2.919 1.00 0.00 C ATOM 259 C GLY A 18 1.760 15.216 -1.739 1.00 0.00 C ATOM 260 O GLY A 18 2.605 14.317 -1.747 1.00 0.00 O ATOM 0 H GLY A 18 -0.088 17.338 -3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.183 15.753 -3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.131 17.113 -2.668 1.00 0.00 H new ATOM 264 N LEU A 19 0.910 15.429 -0.711 1.00 0.00 N ATOM 265 CA LEU A 19 0.830 14.542 0.464 1.00 0.00 C ATOM 266 C LEU A 19 0.348 13.141 0.056 1.00 0.00 C ATOM 267 O LEU A 19 0.907 12.147 0.495 1.00 0.00 O ATOM 268 CB LEU A 19 -0.126 15.169 1.529 1.00 0.00 C ATOM 269 CG LEU A 19 -0.026 14.628 3.001 1.00 0.00 C ATOM 270 CD1 LEU A 19 -0.667 13.231 3.197 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.434 14.659 3.507 1.00 0.00 C ATOM 0 H LEU A 19 0.264 16.218 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 19 1.824 14.438 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.055 16.244 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.151 15.026 1.187 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.618 15.309 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.559 12.924 4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.725 13.277 2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.168 12.508 2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.473 14.279 4.528 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.055 14.036 2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.804 15.684 3.487 1.00 0.00 H new ATOM 283 N ARG A 20 -0.742 13.102 -0.719 1.00 0.00 N ATOM 284 CA ARG A 20 -1.319 11.857 -1.272 1.00 0.00 C ATOM 285 C ARG A 20 -0.281 11.054 -2.098 1.00 0.00 C ATOM 286 O ARG A 20 -0.271 9.821 -2.067 1.00 0.00 O ATOM 287 CB ARG A 20 -2.576 12.182 -2.098 1.00 0.00 C ATOM 288 CG ARG A 20 -3.689 12.869 -1.269 1.00 0.00 C ATOM 289 CD ARG A 20 -4.961 13.107 -2.082 1.00 0.00 C ATOM 290 NE ARG A 20 -5.899 14.046 -1.422 1.00 0.00 N ATOM 291 CZ ARG A 20 -7.087 14.440 -1.912 1.00 0.00 C ATOM 292 NH1 ARG A 20 -7.581 13.911 -3.036 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -7.792 15.357 -1.271 1.00 0.00 N ATOM 0 H ARG A 20 -1.259 13.940 -0.987 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.609 11.217 -0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.299 12.830 -2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.968 11.261 -2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.926 12.252 -0.402 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.320 13.822 -0.890 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.692 13.499 -3.063 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.464 12.154 -2.247 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.619 14.426 -0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.054 13.195 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.484 14.223 -3.392 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.434 15.764 -0.407 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.694 15.658 -1.641 1.00 0.00 H new ATOM 307 N GLU A 21 0.602 11.791 -2.802 1.00 0.00 N ATOM 308 CA GLU A 21 1.734 11.222 -3.563 1.00 0.00 C ATOM 309 C GLU A 21 2.800 10.638 -2.604 1.00 0.00 C ATOM 310 O GLU A 21 3.365 9.564 -2.851 1.00 0.00 O ATOM 311 CB GLU A 21 2.353 12.332 -4.459 1.00 0.00 C ATOM 312 CG GLU A 21 3.474 11.888 -5.424 1.00 0.00 C ATOM 313 CD GLU A 21 3.027 10.866 -6.482 1.00 0.00 C ATOM 314 OE1 GLU A 21 2.021 11.118 -7.182 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 3.675 9.807 -6.619 1.00 0.00 O ATOM 0 H GLU A 21 0.549 12.808 -2.859 1.00 0.00 H new ATOM 0 HA GLU A 21 1.373 10.409 -4.192 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.553 12.782 -5.048 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.750 13.113 -3.811 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.872 12.768 -5.930 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.290 11.459 -4.842 1.00 0.00 H new ATOM 322 N HIS A 22 3.048 11.375 -1.505 1.00 0.00 N ATOM 323 CA HIS A 22 4.011 11.013 -0.449 1.00 0.00 C ATOM 324 C HIS A 22 3.559 9.754 0.335 1.00 0.00 C ATOM 325 O HIS A 22 4.369 8.894 0.655 1.00 0.00 O ATOM 326 CB HIS A 22 4.207 12.250 0.493 1.00 0.00 C ATOM 327 CG HIS A 22 4.820 11.948 1.836 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.163 11.788 2.059 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.215 11.706 3.027 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.324 11.454 3.342 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.167 11.380 3.980 1.00 0.00 N ATOM 0 H HIS A 22 2.573 12.259 -1.323 1.00 0.00 H new ATOM 0 HA HIS A 22 4.967 10.753 -0.904 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.835 12.979 -0.019 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.237 12.721 0.653 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.906 11.903 1.369 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.151 11.760 3.205 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.283 11.267 3.803 1.00 0.00 H new ATOM 339 N LEU A 23 2.258 9.683 0.639 1.00 0.00 N ATOM 340 CA LEU A 23 1.624 8.614 1.429 1.00 0.00 C ATOM 341 C LEU A 23 1.831 7.227 0.761 1.00 0.00 C ATOM 342 O LEU A 23 1.970 6.206 1.446 1.00 0.00 O ATOM 343 CB LEU A 23 0.117 8.994 1.578 1.00 0.00 C ATOM 344 CG LEU A 23 -0.698 8.373 2.767 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.033 9.128 2.958 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.971 6.865 2.584 1.00 0.00 C ATOM 0 H LEU A 23 1.592 10.392 0.332 1.00 0.00 H new ATOM 0 HA LEU A 23 2.079 8.528 2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.056 10.079 1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.387 8.720 0.651 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.080 8.483 3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.586 8.685 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.830 10.176 3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.626 9.056 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.538 6.492 3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.544 6.707 1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.024 6.330 2.515 1.00 0.00 H new ATOM 358 N GLN A 24 1.902 7.237 -0.583 1.00 0.00 N ATOM 359 CA GLN A 24 2.091 6.034 -1.422 1.00 0.00 C ATOM 360 C GLN A 24 3.409 5.272 -1.128 1.00 0.00 C ATOM 361 O GLN A 24 3.516 4.088 -1.461 1.00 0.00 O ATOM 362 CB GLN A 24 2.015 6.444 -2.914 1.00 0.00 C ATOM 363 CG GLN A 24 0.646 7.033 -3.321 1.00 0.00 C ATOM 364 CD GLN A 24 0.580 7.612 -4.735 1.00 0.00 C ATOM 365 OE1 GLN A 24 -0.466 7.563 -5.383 1.00 0.00 O ATOM 366 NE2 GLN A 24 1.666 8.204 -5.208 1.00 0.00 N ATOM 0 H GLN A 24 1.829 8.096 -1.128 1.00 0.00 H new ATOM 0 HA GLN A 24 1.290 5.336 -1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.794 7.178 -3.121 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.226 5.572 -3.534 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.109 6.252 -3.230 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.381 7.817 -2.612 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.518 8.229 -4.648 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.650 8.635 -6.132 1.00 0.00 H new ATOM 375 N THR A 25 4.381 5.943 -0.471 1.00 0.00 N ATOM 376 CA THR A 25 5.691 5.353 -0.133 1.00 0.00 C ATOM 377 C THR A 25 5.572 4.462 1.119 1.00 0.00 C ATOM 378 O THR A 25 6.329 3.503 1.282 1.00 0.00 O ATOM 379 CB THR A 25 6.762 6.465 0.100 1.00 0.00 C ATOM 380 OG1 THR A 25 6.417 7.267 1.243 1.00 0.00 O ATOM 381 CG2 THR A 25 6.907 7.370 -1.137 1.00 0.00 C ATOM 0 H THR A 25 4.277 6.909 -0.161 1.00 0.00 H new ATOM 0 HA THR A 25 6.011 4.739 -0.975 1.00 0.00 H new ATOM 0 HB THR A 25 7.715 5.968 0.281 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.846 8.011 0.960 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.660 8.134 -0.943 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.212 6.769 -1.994 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.952 7.849 -1.352 1.00 0.00 H new ATOM 389 N HIS A 26 4.572 4.781 1.977 1.00 0.00 N ATOM 390 CA HIS A 26 4.240 3.986 3.181 1.00 0.00 C ATOM 391 C HIS A 26 3.396 2.761 2.793 1.00 0.00 C ATOM 392 O HIS A 26 3.160 1.877 3.615 1.00 0.00 O ATOM 393 CB HIS A 26 3.480 4.840 4.221 1.00 0.00 C ATOM 394 CG HIS A 26 4.247 6.043 4.697 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.271 5.978 5.610 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.114 7.358 4.381 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.710 7.225 5.821 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.037 8.104 5.102 1.00 0.00 N ATOM 0 H HIS A 26 3.974 5.598 1.852 1.00 0.00 H new ATOM 0 HA HIS A 26 5.175 3.651 3.631 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.537 5.171 3.786 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.233 4.215 5.079 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.400 7.761 3.678 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.514 7.480 6.495 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.167 9.115 5.081 1.00 0.00 H new ATOM 501 N TYR A 33 5.529 -5.407 -10.744 1.00 0.00 N ATOM 502 CA TYR A 33 6.363 -5.822 -11.879 1.00 0.00 C ATOM 503 C TYR A 33 7.816 -5.419 -11.573 1.00 0.00 C ATOM 504 O TYR A 33 8.307 -4.351 -11.935 1.00 0.00 O ATOM 505 CB TYR A 33 5.837 -5.264 -13.246 1.00 0.00 C ATOM 506 CG TYR A 33 5.342 -3.792 -13.245 1.00 0.00 C ATOM 507 CD1 TYR A 33 6.234 -2.712 -13.296 1.00 0.00 C ATOM 508 CD2 TYR A 33 3.980 -3.493 -13.207 1.00 0.00 C ATOM 509 CE1 TYR A 33 5.785 -1.406 -13.309 1.00 0.00 C ATOM 510 CE2 TYR A 33 3.530 -2.185 -13.221 1.00 0.00 C ATOM 511 CZ TYR A 33 4.437 -1.149 -13.271 1.00 0.00 C ATOM 512 OH TYR A 33 3.986 0.151 -13.296 1.00 0.00 O ATOM 0 HA TYR A 33 6.314 -6.904 -11.999 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.635 -5.356 -13.983 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.018 -5.900 -13.582 1.00 0.00 H new ATOM 0 HD1 TYR A 33 7.296 -2.905 -13.326 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.262 -4.299 -13.166 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.492 -0.590 -13.349 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.471 -1.976 -13.193 1.00 0.00 H new ATOM 0 HH TYR A 33 3.007 0.158 -13.264 1.00 0.00 H new ATOM 522 N MET A 34 8.470 -6.307 -10.841 1.00 0.00 N ATOM 523 CA MET A 34 9.860 -6.181 -10.414 1.00 0.00 C ATOM 524 C MET A 34 10.541 -7.497 -10.747 1.00 0.00 C ATOM 525 O MET A 34 10.088 -8.556 -10.291 1.00 0.00 O ATOM 526 CB MET A 34 9.932 -5.903 -8.889 1.00 0.00 C ATOM 527 CG MET A 34 11.354 -5.826 -8.303 1.00 0.00 C ATOM 528 SD MET A 34 11.352 -5.644 -6.501 1.00 0.00 S ATOM 529 CE MET A 34 10.604 -7.191 -5.973 1.00 0.00 C ATOM 0 H MET A 34 8.033 -7.169 -10.514 1.00 0.00 H new ATOM 0 HA MET A 34 10.351 -5.350 -10.920 1.00 0.00 H new ATOM 0 HB2 MET A 34 9.420 -4.963 -8.683 1.00 0.00 H new ATOM 0 HB3 MET A 34 9.383 -6.687 -8.367 1.00 0.00 H new ATOM 0 HG2 MET A 34 11.904 -6.727 -8.573 1.00 0.00 H new ATOM 0 HG3 MET A 34 11.883 -4.984 -8.750 1.00 0.00 H new ATOM 0 HE1 MET A 34 10.869 -7.387 -4.934 1.00 0.00 H new ATOM 0 HE2 MET A 34 9.520 -7.121 -6.064 1.00 0.00 H new ATOM 0 HE3 MET A 34 10.969 -8.004 -6.600 1.00 0.00 H new ATOM 539 N CYS A 35 11.601 -7.452 -11.553 1.00 0.00 N ATOM 540 CA CYS A 35 12.309 -8.662 -11.955 1.00 0.00 C ATOM 541 C CYS A 35 13.170 -9.180 -10.785 1.00 0.00 C ATOM 542 O CYS A 35 14.006 -8.430 -10.274 1.00 0.00 O ATOM 543 CB CYS A 35 13.188 -8.375 -13.169 1.00 0.00 C ATOM 544 SG CYS A 35 13.993 -9.872 -13.790 1.00 0.00 S ATOM 0 H CYS A 35 11.987 -6.590 -11.939 1.00 0.00 H new ATOM 0 HA CYS A 35 11.581 -9.427 -12.223 1.00 0.00 H new ATOM 0 HB2 CYS A 35 12.581 -7.934 -13.960 1.00 0.00 H new ATOM 0 HB3 CYS A 35 13.947 -7.639 -12.902 1.00 0.00 H new ATOM 0 HG CYS A 35 14.201 -9.755 -15.068 1.00 0.00 H new ATOM 549 N PRO A 36 12.971 -10.458 -10.325 1.00 0.00 N ATOM 550 CA PRO A 36 13.736 -11.037 -9.185 1.00 0.00 C ATOM 551 C PRO A 36 15.276 -11.009 -9.380 1.00 0.00 C ATOM 552 O PRO A 36 16.015 -10.793 -8.414 1.00 0.00 O ATOM 553 CB PRO A 36 13.195 -12.489 -9.087 1.00 0.00 C ATOM 554 CG PRO A 36 11.837 -12.423 -9.712 1.00 0.00 C ATOM 555 CD PRO A 36 11.961 -11.426 -10.840 1.00 0.00 C ATOM 0 HA PRO A 36 13.593 -10.455 -8.274 1.00 0.00 H new ATOM 0 HB2 PRO A 36 13.842 -13.190 -9.614 1.00 0.00 H new ATOM 0 HB3 PRO A 36 13.140 -12.823 -8.051 1.00 0.00 H new ATOM 0 HG2 PRO A 36 11.528 -13.400 -10.084 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.087 -12.105 -8.988 1.00 0.00 H new ATOM 0 HD2 PRO A 36 12.292 -11.901 -11.764 1.00 0.00 H new ATOM 0 HD3 PRO A 36 11.009 -10.940 -11.055 1.00 0.00 H new ATOM 563 N ILE A 37 15.749 -11.232 -10.628 1.00 0.00 N ATOM 564 CA ILE A 37 17.188 -11.233 -10.927 1.00 0.00 C ATOM 565 C ILE A 37 17.752 -9.807 -11.173 1.00 0.00 C ATOM 566 O ILE A 37 18.688 -9.389 -10.487 1.00 0.00 O ATOM 567 CB ILE A 37 17.442 -12.115 -12.207 1.00 0.00 C ATOM 568 CG1 ILE A 37 16.977 -13.590 -11.964 1.00 0.00 C ATOM 569 CG2 ILE A 37 18.924 -12.066 -12.657 1.00 0.00 C ATOM 570 CD1 ILE A 37 17.100 -14.501 -13.176 1.00 0.00 C ATOM 0 H ILE A 37 15.153 -11.412 -11.436 1.00 0.00 H new ATOM 0 HA ILE A 37 17.703 -11.640 -10.057 1.00 0.00 H new ATOM 0 HB ILE A 37 16.846 -11.696 -13.018 1.00 0.00 H new ATOM 0 HG12 ILE A 37 17.563 -14.012 -11.148 1.00 0.00 H new ATOM 0 HG13 ILE A 37 15.937 -13.580 -11.638 1.00 0.00 H new ATOM 0 HG21 ILE A 37 19.056 -12.688 -13.543 1.00 0.00 H new ATOM 0 HG22 ILE A 37 19.199 -11.038 -12.891 1.00 0.00 H new ATOM 0 HG23 ILE A 37 19.560 -12.438 -11.854 1.00 0.00 H new ATOM 0 HD11 ILE A 37 16.756 -15.502 -12.915 1.00 0.00 H new ATOM 0 HD12 ILE A 37 16.491 -14.108 -13.990 1.00 0.00 H new ATOM 0 HD13 ILE A 37 18.142 -14.547 -13.492 1.00 0.00 H new ATOM 582 N CYS A 38 17.169 -9.054 -12.135 1.00 0.00 N ATOM 583 CA CYS A 38 17.781 -7.790 -12.615 1.00 0.00 C ATOM 584 C CYS A 38 16.897 -6.545 -12.417 1.00 0.00 C ATOM 585 O CYS A 38 17.313 -5.441 -12.783 1.00 0.00 O ATOM 586 CB CYS A 38 18.203 -7.971 -14.091 1.00 0.00 C ATOM 587 SG CYS A 38 16.876 -7.841 -15.333 1.00 0.00 S ATOM 0 H CYS A 38 16.288 -9.294 -12.589 1.00 0.00 H new ATOM 0 HA CYS A 38 18.657 -7.593 -11.997 1.00 0.00 H new ATOM 0 HB2 CYS A 38 18.963 -7.225 -14.323 1.00 0.00 H new ATOM 0 HB3 CYS A 38 18.674 -8.949 -14.195 1.00 0.00 H new ATOM 0 HG CYS A 38 15.832 -8.498 -14.923 1.00 0.00 H new ATOM 592 N GLY A 39 15.691 -6.720 -11.845 1.00 0.00 N ATOM 593 CA GLY A 39 14.831 -5.613 -11.386 1.00 0.00 C ATOM 594 C GLY A 39 14.351 -4.627 -12.451 1.00 0.00 C ATOM 595 O GLY A 39 14.054 -3.469 -12.133 1.00 0.00 O ATOM 0 H GLY A 39 15.283 -7.641 -11.687 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.955 -6.042 -10.901 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.375 -5.053 -10.625 1.00 0.00 H new ATOM 599 N GLU A 40 14.298 -5.079 -13.710 1.00 0.00 N ATOM 600 CA GLU A 40 13.692 -4.300 -14.804 1.00 0.00 C ATOM 601 C GLU A 40 12.169 -4.098 -14.598 1.00 0.00 C ATOM 602 O GLU A 40 11.450 -5.031 -14.208 1.00 0.00 O ATOM 603 CB GLU A 40 14.002 -4.966 -16.163 1.00 0.00 C ATOM 604 CG GLU A 40 15.489 -4.886 -16.573 1.00 0.00 C ATOM 605 CD GLU A 40 15.741 -5.333 -18.018 1.00 0.00 C ATOM 606 OE1 GLU A 40 15.477 -4.537 -18.945 1.00 0.00 O1- ATOM 607 OE2 GLU A 40 16.189 -6.469 -18.233 1.00 0.00 O ATOM 0 H GLU A 40 14.668 -5.984 -14.000 1.00 0.00 H new ATOM 0 HA GLU A 40 14.137 -3.305 -14.799 1.00 0.00 H new ATOM 0 HB2 GLU A 40 13.703 -6.013 -16.120 1.00 0.00 H new ATOM 0 HB3 GLU A 40 13.396 -4.493 -16.935 1.00 0.00 H new ATOM 0 HG2 GLU A 40 15.839 -3.861 -16.450 1.00 0.00 H new ATOM 0 HG3 GLU A 40 16.079 -5.507 -15.899 1.00 0.00 H new ATOM 614 N ARG A 41 11.721 -2.850 -14.830 1.00 0.00 N ATOM 615 CA ARG A 41 10.312 -2.431 -14.726 1.00 0.00 C ATOM 616 C ARG A 41 9.645 -2.491 -16.109 1.00 0.00 C ATOM 617 O ARG A 41 10.243 -2.087 -17.111 1.00 0.00 O ATOM 618 CB ARG A 41 10.248 -0.984 -14.177 1.00 0.00 C ATOM 619 CG ARG A 41 10.783 -0.816 -12.739 1.00 0.00 C ATOM 620 CD ARG A 41 10.938 0.661 -12.325 1.00 0.00 C ATOM 621 NE ARG A 41 9.687 1.436 -12.467 1.00 0.00 N ATOM 622 CZ ARG A 41 9.381 2.549 -11.783 1.00 0.00 C ATOM 623 NH1 ARG A 41 10.175 3.000 -10.817 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 8.269 3.198 -12.059 1.00 0.00 N ATOM 0 H ARG A 41 12.343 -2.088 -15.101 1.00 0.00 H new ATOM 0 HA ARG A 41 9.784 -3.102 -14.049 1.00 0.00 H new ATOM 0 HB2 ARG A 41 10.817 -0.333 -14.840 1.00 0.00 H new ATOM 0 HB3 ARG A 41 9.213 -0.644 -14.207 1.00 0.00 H new ATOM 0 HG2 ARG A 41 10.106 -1.314 -12.045 1.00 0.00 H new ATOM 0 HG3 ARG A 41 11.749 -1.315 -12.655 1.00 0.00 H new ATOM 0 HD2 ARG A 41 11.273 0.709 -11.289 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.716 1.123 -12.933 1.00 0.00 H new ATOM 0 HE ARG A 41 9.000 1.097 -13.140 1.00 0.00 H new ATOM 0 HH11 ARG A 41 11.032 2.498 -10.586 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.927 3.848 -10.307 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.646 2.854 -12.789 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.031 4.045 -11.542 1.00 0.00 H new ATOM 638 N PHE A 42 8.402 -3.003 -16.154 1.00 0.00 N ATOM 639 CA PHE A 42 7.652 -3.215 -17.412 1.00 0.00 C ATOM 640 C PHE A 42 6.289 -2.498 -17.378 1.00 0.00 C ATOM 641 O PHE A 42 5.790 -2.198 -16.301 1.00 0.00 O ATOM 642 CB PHE A 42 7.502 -4.743 -17.637 1.00 0.00 C ATOM 643 CG PHE A 42 8.832 -5.401 -17.974 1.00 0.00 C ATOM 644 CD1 PHE A 42 9.662 -5.893 -16.979 1.00 0.00 C ATOM 645 CD2 PHE A 42 9.269 -5.477 -19.293 1.00 0.00 C ATOM 646 CE1 PHE A 42 10.884 -6.441 -17.284 1.00 0.00 C ATOM 647 CE2 PHE A 42 10.488 -6.032 -19.597 1.00 0.00 C ATOM 648 CZ PHE A 42 11.295 -6.510 -18.594 1.00 0.00 C ATOM 0 H PHE A 42 7.886 -3.283 -15.320 1.00 0.00 H new ATOM 0 HA PHE A 42 8.199 -2.782 -18.250 1.00 0.00 H new ATOM 0 HB2 PHE A 42 7.087 -5.203 -16.740 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.793 -4.923 -18.445 1.00 0.00 H new ATOM 0 HD1 PHE A 42 9.343 -5.845 -15.948 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.643 -5.096 -20.086 1.00 0.00 H new ATOM 0 HE1 PHE A 42 11.520 -6.817 -16.497 1.00 0.00 H new ATOM 0 HE2 PHE A 42 10.812 -6.093 -20.625 1.00 0.00 H new ATOM 0 HZ PHE A 42 12.255 -6.941 -18.835 1.00 0.00 H new ATOM 658 N PRO A 43 5.665 -2.186 -18.566 1.00 0.00 N ATOM 659 CA PRO A 43 4.350 -1.486 -18.622 1.00 0.00 C ATOM 660 C PRO A 43 3.201 -2.309 -17.993 1.00 0.00 C ATOM 661 O PRO A 43 2.128 -1.766 -17.712 1.00 0.00 O ATOM 662 CB PRO A 43 4.122 -1.266 -20.145 1.00 0.00 C ATOM 663 CG PRO A 43 4.943 -2.335 -20.800 1.00 0.00 C ATOM 664 CD PRO A 43 6.178 -2.465 -19.940 1.00 0.00 C ATOM 0 HA PRO A 43 4.358 -0.560 -18.046 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.068 -1.357 -20.407 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.443 -0.272 -20.456 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.396 -3.277 -20.850 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.202 -2.062 -21.823 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.616 -3.460 -20.012 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.950 -1.754 -20.234 1.00 0.00 H new ATOM 672 N SER A 44 3.448 -3.614 -17.768 1.00 0.00 N ATOM 673 CA SER A 44 2.462 -4.541 -17.204 1.00 0.00 C ATOM 674 C SER A 44 3.143 -5.678 -16.446 1.00 0.00 C ATOM 675 O SER A 44 4.367 -5.841 -16.499 1.00 0.00 O ATOM 676 CB SER A 44 1.603 -5.131 -18.343 1.00 0.00 C ATOM 677 OG SER A 44 2.416 -5.701 -19.363 1.00 0.00 O ATOM 0 H SER A 44 4.345 -4.052 -17.976 1.00 0.00 H new ATOM 0 HA SER A 44 1.834 -3.989 -16.505 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.935 -5.892 -17.940 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.975 -4.349 -18.770 1.00 0.00 H new ATOM 0 HG SER A 44 3.355 -5.680 -19.083 1.00 0.00 H new ATOM 683 N LEU A 45 2.312 -6.485 -15.769 1.00 0.00 N ATOM 684 CA LEU A 45 2.718 -7.784 -15.209 1.00 0.00 C ATOM 685 C LEU A 45 2.333 -8.876 -16.236 1.00 0.00 C ATOM 686 O LEU A 45 1.600 -9.826 -15.956 1.00 0.00 O ATOM 687 CB LEU A 45 2.069 -8.002 -13.807 1.00 0.00 C ATOM 688 CG LEU A 45 2.434 -9.339 -13.072 1.00 0.00 C ATOM 689 CD1 LEU A 45 3.964 -9.532 -12.979 1.00 0.00 C ATOM 690 CD2 LEU A 45 1.781 -9.410 -11.670 1.00 0.00 C ATOM 0 H LEU A 45 1.334 -6.254 -15.593 1.00 0.00 H new ATOM 0 HA LEU A 45 3.794 -7.827 -15.043 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.355 -7.169 -13.164 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.986 -7.959 -13.921 1.00 0.00 H new ATOM 0 HG LEU A 45 2.031 -10.157 -13.669 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.182 -10.468 -12.464 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.389 -9.562 -13.982 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.402 -8.702 -12.425 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.054 -10.349 -11.188 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.131 -8.575 -11.063 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.697 -9.356 -11.770 1.00 0.00 H new ATOM 702 N LEU A 46 2.822 -8.672 -17.463 1.00 0.00 N ATOM 703 CA LEU A 46 2.614 -9.576 -18.605 1.00 0.00 C ATOM 704 C LEU A 46 3.959 -9.689 -19.322 1.00 0.00 C ATOM 705 O LEU A 46 4.506 -10.778 -19.484 1.00 0.00 O ATOM 706 CB LEU A 46 1.526 -9.014 -19.575 1.00 0.00 C ATOM 707 CG LEU A 46 0.077 -8.846 -18.996 1.00 0.00 C ATOM 708 CD1 LEU A 46 -0.849 -8.114 -19.995 1.00 0.00 C ATOM 709 CD2 LEU A 46 -0.523 -10.214 -18.593 1.00 0.00 C ATOM 0 H LEU A 46 3.387 -7.856 -17.698 1.00 0.00 H new ATOM 0 HA LEU A 46 2.262 -10.550 -18.265 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.862 -8.042 -19.935 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.471 -9.673 -20.441 1.00 0.00 H new ATOM 0 HG LEU A 46 0.152 -8.231 -18.099 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.845 -8.014 -19.562 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.445 -7.124 -20.207 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.911 -8.687 -20.920 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.527 -10.068 -18.195 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.570 -10.863 -19.468 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.105 -10.677 -17.832 1.00 0.00 H new ATOM 721 N THR A 47 4.495 -8.508 -19.684 1.00 0.00 N ATOM 722 CA THR A 47 5.856 -8.340 -20.227 1.00 0.00 C ATOM 723 C THR A 47 6.935 -8.807 -19.221 1.00 0.00 C ATOM 724 O THR A 47 7.954 -9.363 -19.624 1.00 0.00 O ATOM 725 CB THR A 47 6.101 -6.837 -20.644 1.00 0.00 C ATOM 726 OG1 THR A 47 5.407 -5.968 -19.725 1.00 0.00 O ATOM 727 CG2 THR A 47 5.648 -6.530 -22.082 1.00 0.00 C ATOM 0 H THR A 47 3.985 -7.628 -19.606 1.00 0.00 H new ATOM 0 HA THR A 47 5.939 -8.970 -21.113 1.00 0.00 H new ATOM 0 HB THR A 47 7.176 -6.664 -20.605 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.402 -6.373 -18.833 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.843 -5.482 -22.309 1.00 0.00 H new ATOM 0 HG22 THR A 47 6.199 -7.161 -22.780 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.581 -6.730 -22.178 1.00 0.00 H new ATOM 735 N LEU A 48 6.686 -8.571 -17.916 1.00 0.00 N ATOM 736 CA LEU A 48 7.582 -9.012 -16.826 1.00 0.00 C ATOM 737 C LEU A 48 7.603 -10.552 -16.727 1.00 0.00 C ATOM 738 O LEU A 48 8.663 -11.144 -16.490 1.00 0.00 O ATOM 739 CB LEU A 48 7.142 -8.314 -15.489 1.00 0.00 C ATOM 740 CG LEU A 48 8.027 -8.512 -14.181 1.00 0.00 C ATOM 741 CD1 LEU A 48 7.704 -9.825 -13.431 1.00 0.00 C ATOM 742 CD2 LEU A 48 9.540 -8.419 -14.482 1.00 0.00 C ATOM 0 H LEU A 48 5.860 -8.070 -17.588 1.00 0.00 H new ATOM 0 HA LEU A 48 8.609 -8.712 -17.035 1.00 0.00 H new ATOM 0 HB2 LEU A 48 7.079 -7.243 -15.683 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.133 -8.656 -15.257 1.00 0.00 H new ATOM 0 HG LEU A 48 7.761 -7.686 -13.521 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.338 -9.905 -12.548 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.657 -9.822 -13.127 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.888 -10.674 -14.089 1.00 0.00 H new ATOM 0 HD21 LEU A 48 10.104 -8.560 -13.560 1.00 0.00 H new ATOM 0 HD22 LEU A 48 9.817 -9.192 -15.199 1.00 0.00 H new ATOM 0 HD23 LEU A 48 9.768 -7.439 -14.900 1.00 0.00 H new ATOM 754 N THR A 49 6.436 -11.184 -16.948 1.00 0.00 N ATOM 755 CA THR A 49 6.278 -12.652 -16.882 1.00 0.00 C ATOM 756 C THR A 49 7.073 -13.336 -18.020 1.00 0.00 C ATOM 757 O THR A 49 7.818 -14.305 -17.801 1.00 0.00 O ATOM 758 CB THR A 49 4.764 -13.054 -16.982 1.00 0.00 C ATOM 759 OG1 THR A 49 3.986 -12.250 -16.073 1.00 0.00 O ATOM 760 CG2 THR A 49 4.548 -14.548 -16.663 1.00 0.00 C ATOM 0 H THR A 49 5.573 -10.692 -17.178 1.00 0.00 H new ATOM 0 HA THR A 49 6.669 -12.988 -15.922 1.00 0.00 H new ATOM 0 HB THR A 49 4.440 -12.878 -18.008 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.041 -12.502 -16.139 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.488 -14.787 -16.743 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.112 -15.156 -17.370 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.892 -14.757 -15.650 1.00 0.00 H new ATOM 768 N GLU A 50 6.895 -12.781 -19.230 1.00 0.00 N ATOM 769 CA GLU A 50 7.582 -13.227 -20.456 1.00 0.00 C ATOM 770 C GLU A 50 9.108 -13.110 -20.307 1.00 0.00 C ATOM 771 O GLU A 50 9.841 -14.065 -20.580 1.00 0.00 O ATOM 772 CB GLU A 50 7.071 -12.388 -21.654 1.00 0.00 C ATOM 773 CG GLU A 50 5.565 -12.574 -21.938 1.00 0.00 C ATOM 774 CD GLU A 50 5.015 -11.600 -22.985 1.00 0.00 C ATOM 775 OE1 GLU A 50 5.304 -11.779 -24.180 1.00 0.00 O ATOM 776 OE2 GLU A 50 4.287 -10.656 -22.620 1.00 0.00 O1- ATOM 0 H GLU A 50 6.261 -11.998 -19.388 1.00 0.00 H new ATOM 0 HA GLU A 50 7.357 -14.279 -20.633 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.269 -11.334 -21.460 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.637 -12.659 -22.545 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.391 -13.595 -22.277 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.010 -12.447 -21.009 1.00 0.00 H new ATOM 783 N HIS A 51 9.551 -11.942 -19.821 1.00 0.00 N ATOM 784 CA HIS A 51 10.976 -11.626 -19.600 1.00 0.00 C ATOM 785 C HIS A 51 11.618 -12.554 -18.537 1.00 0.00 C ATOM 786 O HIS A 51 12.796 -12.927 -18.656 1.00 0.00 O ATOM 787 CB HIS A 51 11.093 -10.134 -19.182 1.00 0.00 C ATOM 788 CG HIS A 51 12.426 -9.728 -18.606 1.00 0.00 C ATOM 789 ND1 HIS A 51 13.531 -9.434 -19.359 1.00 0.00 N ATOM 790 CD2 HIS A 51 12.802 -9.572 -17.309 1.00 0.00 C ATOM 791 CE1 HIS A 51 14.522 -9.127 -18.519 1.00 0.00 C ATOM 792 NE2 HIS A 51 14.130 -9.196 -17.250 1.00 0.00 N ATOM 0 H HIS A 51 8.925 -11.178 -19.566 1.00 0.00 H new ATOM 0 HA HIS A 51 11.524 -11.796 -20.527 1.00 0.00 H new ATOM 0 HB2 HIS A 51 10.888 -9.513 -20.054 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.317 -9.918 -18.447 1.00 0.00 H new ATOM 0 HD1 HIS A 51 13.587 -9.447 -20.377 1.00 0.00 H new ATOM 0 HD2 HIS A 51 12.159 -9.720 -16.454 1.00 0.00 H new ATOM 0 HE1 HIS A 51 15.520 -8.856 -18.832 1.00 0.00 H new ATOM 800 N LYS A 52 10.825 -12.895 -17.502 1.00 0.00 N ATOM 801 CA LYS A 52 11.282 -13.667 -16.333 1.00 0.00 C ATOM 802 C LYS A 52 11.776 -15.063 -16.772 1.00 0.00 C ATOM 803 O LYS A 52 12.886 -15.476 -16.422 1.00 0.00 O ATOM 804 CB LYS A 52 10.119 -13.753 -15.276 1.00 0.00 C ATOM 805 CG LYS A 52 10.522 -14.104 -13.804 1.00 0.00 C ATOM 806 CD LYS A 52 10.873 -15.601 -13.567 1.00 0.00 C ATOM 807 CE LYS A 52 9.682 -16.548 -13.807 1.00 0.00 C ATOM 808 NZ LYS A 52 8.598 -16.345 -12.825 1.00 0.00 N1+ ATOM 0 H LYS A 52 9.839 -12.639 -17.455 1.00 0.00 H new ATOM 0 HA LYS A 52 12.127 -13.164 -15.863 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.599 -12.795 -15.266 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.404 -14.501 -15.619 1.00 0.00 H new ATOM 0 HG2 LYS A 52 11.380 -13.494 -13.521 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.702 -13.827 -13.141 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.693 -15.884 -14.227 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.229 -15.727 -12.544 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.292 -16.390 -14.813 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.026 -17.581 -13.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.841 -17.038 -12.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.973 -16.471 -11.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.215 -15.383 -12.924 1.00 0.00 H new ATOM 822 N VAL A 53 10.961 -15.768 -17.564 1.00 0.00 N ATOM 823 CA VAL A 53 11.230 -17.166 -17.944 1.00 0.00 C ATOM 824 C VAL A 53 12.296 -17.279 -19.067 1.00 0.00 C ATOM 825 O VAL A 53 13.156 -18.169 -19.028 1.00 0.00 O ATOM 826 CB VAL A 53 9.895 -17.888 -18.361 1.00 0.00 C ATOM 827 CG1 VAL A 53 8.937 -18.017 -17.155 1.00 0.00 C ATOM 828 CG2 VAL A 53 9.182 -17.161 -19.526 1.00 0.00 C ATOM 0 H VAL A 53 10.100 -15.391 -17.960 1.00 0.00 H new ATOM 0 HA VAL A 53 11.643 -17.666 -17.068 1.00 0.00 H new ATOM 0 HB VAL A 53 10.169 -18.885 -18.706 1.00 0.00 H new ATOM 0 HG11 VAL A 53 8.022 -18.519 -17.469 1.00 0.00 H new ATOM 0 HG12 VAL A 53 9.418 -18.598 -16.369 1.00 0.00 H new ATOM 0 HG13 VAL A 53 8.694 -17.024 -16.775 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.266 -17.694 -19.781 1.00 0.00 H new ATOM 0 HG22 VAL A 53 8.938 -16.143 -19.224 1.00 0.00 H new ATOM 0 HG23 VAL A 53 9.840 -17.134 -20.395 1.00 0.00 H new ATOM 838 N THR A 54 12.238 -16.365 -20.051 1.00 0.00 N ATOM 839 CA THR A 54 13.146 -16.354 -21.225 1.00 0.00 C ATOM 840 C THR A 54 14.405 -15.512 -20.943 1.00 0.00 C ATOM 841 O THR A 54 14.945 -14.866 -21.858 1.00 0.00 O ATOM 842 CB THR A 54 12.398 -15.821 -22.494 1.00 0.00 C ATOM 843 OG1 THR A 54 11.972 -14.470 -22.276 1.00 0.00 O ATOM 844 CG2 THR A 54 11.176 -16.682 -22.858 1.00 0.00 C ATOM 0 H THR A 54 11.557 -15.605 -20.060 1.00 0.00 H new ATOM 0 HA THR A 54 13.463 -17.379 -21.416 1.00 0.00 H new ATOM 0 HB THR A 54 13.101 -15.870 -23.325 1.00 0.00 H new ATOM 0 HG1 THR A 54 11.211 -14.463 -21.659 1.00 0.00 H new ATOM 0 HG21 THR A 54 10.692 -16.271 -23.744 1.00 0.00 H new ATOM 0 HG22 THR A 54 11.498 -17.703 -23.061 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.471 -16.683 -22.027 1.00 0.00 H new ATOM 852 N HIS A 55 14.895 -15.566 -19.681 1.00 0.00 N ATOM 853 CA HIS A 55 15.820 -14.563 -19.131 1.00 0.00 C ATOM 854 C HIS A 55 17.196 -14.647 -19.845 1.00 0.00 C ATOM 855 O HIS A 55 18.012 -15.517 -19.485 1.00 0.00 O ATOM 856 CB HIS A 55 15.990 -14.756 -17.595 1.00 0.00 C ATOM 857 CG HIS A 55 16.351 -13.486 -16.883 1.00 0.00 C ATOM 858 ND1 HIS A 55 17.621 -12.957 -16.785 1.00 0.00 N ATOM 859 CD2 HIS A 55 15.537 -12.590 -16.299 1.00 0.00 C ATOM 860 CE1 HIS A 55 17.519 -11.768 -16.162 1.00 0.00 C ATOM 861 NE2 HIS A 55 16.262 -11.500 -15.849 1.00 0.00 N ATOM 862 OXT HIS A 55 17.453 -13.843 -20.757 1.00 0.00 O ATOM 0 H HIS A 55 14.657 -16.307 -19.022 1.00 0.00 H new ATOM 0 HA HIS A 55 15.398 -13.573 -19.306 1.00 0.00 H new ATOM 0 HB2 HIS A 55 15.062 -15.149 -17.179 1.00 0.00 H new ATOM 0 HB3 HIS A 55 16.763 -15.502 -17.411 1.00 0.00 H new ATOM 0 HD2 HIS A 55 14.468 -12.704 -16.195 1.00 0.00 H new ATOM 0 HE1 HIS A 55 18.354 -11.118 -15.946 1.00 0.00 H new ATOM 0 HE2 HIS A 55 15.904 -10.669 -15.378 1.00 0.00 H new