USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 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 35 CYS SG : rot -55:sc= -0.62 USER MOD Set 1.2: A 38 CYS SG : rot -69:sc= -5.39! USER MOD Set 1.3: A 51 HIS : no HD1:sc= 0.158 K(o=-5.9,f=-7.5) USER MOD Set 1.4: A 55 HIS : no HD1:sc= 0.00515 X(o=-5.9,f=-6) USER MOD Set 2.1: A 6 CYS SG : rot -122:sc= 0.138 USER MOD Set 2.2: A 9 CYS SG : rot 152:sc= 0.332 USER MOD Set 2.3: A 22 HIS : no HE2:sc= 0.199 K(o=0.4,f=-0.33) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -0.265 X(o=0.4,f=0.54) USER MOD Single : A 5 LYS NZ :NH3+ -144:sc= -1.08 (180deg=-2.91!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 10 SER OG : rot -37:sc= 0.543 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0914 USER MOD Single : A 15 SER OG : rot 25:sc= 0.402 USER MOD Single : A 17 ASN : amide:sc= 0.366 X(o=0.37,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0461 K(o=-0.046,f=-0.58) USER MOD Single : A 25 THR OG1 : rot -88:sc= 1.23 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0509 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -113:sc= -1.81! (180deg=-2!) USER MOD Single : A 54 THR OG1 : rot -49:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.482 16.022 6.930 1.00 0.00 N ATOM 57 CA LYS A 5 -1.515 15.344 7.814 1.00 0.00 C ATOM 58 C LYS A 5 -1.304 13.883 7.368 1.00 0.00 C ATOM 59 O LYS A 5 -2.249 13.083 7.384 1.00 0.00 O ATOM 60 CB LYS A 5 -1.999 15.386 9.290 1.00 0.00 C ATOM 61 CG LYS A 5 -1.004 14.779 10.315 1.00 0.00 C ATOM 62 CD LYS A 5 -1.557 14.713 11.773 1.00 0.00 C ATOM 63 CE LYS A 5 -2.619 13.608 12.002 1.00 0.00 C ATOM 64 NZ LYS A 5 -3.904 13.850 11.291 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.564 15.872 7.744 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.196 16.422 9.565 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.946 14.852 9.363 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.735 13.773 9.993 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.088 15.370 10.311 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.725 14.549 12.458 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.994 15.679 12.028 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.210 12.651 11.677 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.817 13.524 13.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.694 13.518 11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.013 14.868 11.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.904 13.334 10.388 1.00 0.00 H new ATOM 78 N CYS A 6 -0.076 13.538 6.944 1.00 0.00 N ATOM 79 CA CYS A 6 0.345 12.130 6.824 1.00 0.00 C ATOM 80 C CYS A 6 0.610 11.606 8.243 1.00 0.00 C ATOM 81 O CYS A 6 1.701 11.809 8.758 1.00 0.00 O ATOM 82 CB CYS A 6 1.624 11.981 5.962 1.00 0.00 C ATOM 83 SG CYS A 6 2.315 10.287 5.917 1.00 0.00 S ATOM 0 H CYS A 6 0.642 14.213 6.679 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.441 11.559 6.329 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.399 12.295 4.943 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.386 12.661 6.344 1.00 0.00 H new ATOM 0 HG CYS A 6 3.539 10.306 6.353 1.00 0.00 H new ATOM 88 N ASN A 7 -0.428 10.992 8.857 1.00 0.00 N ATOM 89 CA ASN A 7 -0.447 10.522 10.277 1.00 0.00 C ATOM 90 C ASN A 7 0.876 9.866 10.767 1.00 0.00 C ATOM 91 O ASN A 7 1.360 10.196 11.860 1.00 0.00 O ATOM 92 CB ASN A 7 -1.637 9.540 10.465 1.00 0.00 C ATOM 93 CG ASN A 7 -1.795 9.006 11.895 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.489 9.689 12.870 1.00 0.00 O ATOM 95 ND2 ASN A 7 -2.271 7.779 12.030 1.00 0.00 N ATOM 0 H ASN A 7 -1.304 10.801 8.371 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.564 11.412 10.895 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.558 10.044 10.174 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.507 8.697 9.787 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.392 7.378 12.960 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.517 7.234 11.204 1.00 0.00 H new ATOM 102 N VAL A 8 1.455 8.975 9.939 1.00 0.00 N ATOM 103 CA VAL A 8 2.716 8.243 10.253 1.00 0.00 C ATOM 104 C VAL A 8 3.859 9.226 10.587 1.00 0.00 C ATOM 105 O VAL A 8 4.565 9.073 11.583 1.00 0.00 O ATOM 106 CB VAL A 8 3.159 7.336 9.040 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.463 6.552 9.341 1.00 0.00 C ATOM 108 CG2 VAL A 8 2.025 6.378 8.633 1.00 0.00 C ATOM 0 H VAL A 8 1.066 8.736 9.027 1.00 0.00 H new ATOM 0 HA VAL A 8 2.516 7.614 11.121 1.00 0.00 H new ATOM 0 HB VAL A 8 3.371 8.000 8.202 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.728 5.942 8.478 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.270 7.254 9.551 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.309 5.908 10.207 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.352 5.762 7.795 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.770 5.737 9.477 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.149 6.956 8.338 1.00 0.00 H new ATOM 118 N CYS A 9 3.963 10.259 9.755 1.00 0.00 N ATOM 119 CA CYS A 9 5.022 11.280 9.836 1.00 0.00 C ATOM 120 C CYS A 9 4.629 12.447 10.766 1.00 0.00 C ATOM 121 O CYS A 9 5.493 13.074 11.383 1.00 0.00 O ATOM 122 CB CYS A 9 5.287 11.828 8.428 1.00 0.00 C ATOM 123 SG CYS A 9 5.965 10.606 7.268 1.00 0.00 S ATOM 0 H CYS A 9 3.307 10.419 8.991 1.00 0.00 H new ATOM 0 HA CYS A 9 5.915 10.811 10.249 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.355 12.220 8.021 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.980 12.666 8.501 1.00 0.00 H new ATOM 0 HG CYS A 9 5.609 10.914 6.056 1.00 0.00 H new ATOM 128 N SER A 10 3.310 12.726 10.798 1.00 0.00 N ATOM 129 CA SER A 10 2.676 13.906 11.441 1.00 0.00 C ATOM 130 C SER A 10 2.948 15.204 10.636 1.00 0.00 C ATOM 131 O SER A 10 2.604 16.303 11.079 1.00 0.00 O ATOM 132 CB SER A 10 3.093 14.069 12.931 1.00 0.00 C ATOM 133 OG SER A 10 2.342 15.080 13.586 1.00 0.00 O ATOM 0 H SER A 10 2.624 12.112 10.359 1.00 0.00 H new ATOM 0 HA SER A 10 1.601 13.724 11.434 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.956 13.121 13.452 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.154 14.313 12.986 1.00 0.00 H new ATOM 0 HG SER A 10 2.183 15.822 12.966 1.00 0.00 H new ATOM 139 N ARG A 11 3.529 15.063 9.424 1.00 0.00 N ATOM 140 CA ARG A 11 3.964 16.208 8.586 1.00 0.00 C ATOM 141 C ARG A 11 3.021 16.372 7.377 1.00 0.00 C ATOM 142 O ARG A 11 2.020 15.648 7.261 1.00 0.00 O ATOM 143 CB ARG A 11 5.434 15.992 8.118 1.00 0.00 C ATOM 144 CG ARG A 11 6.436 15.613 9.235 1.00 0.00 C ATOM 145 CD ARG A 11 6.501 16.644 10.376 1.00 0.00 C ATOM 146 NE ARG A 11 7.358 16.180 11.483 1.00 0.00 N ATOM 147 CZ ARG A 11 7.628 16.867 12.605 1.00 0.00 C ATOM 148 NH1 ARG A 11 7.116 18.070 12.812 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 8.411 16.329 13.519 1.00 0.00 N ATOM 0 H ARG A 11 3.710 14.154 8.998 1.00 0.00 H new ATOM 0 HA ARG A 11 3.920 17.123 9.177 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.445 15.207 7.361 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.782 16.905 7.635 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.158 14.643 9.648 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.429 15.502 8.799 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.884 17.589 9.991 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.496 16.836 10.750 1.00 0.00 H new ATOM 0 HE ARG A 11 7.782 15.257 11.388 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.504 18.491 12.113 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.333 18.576 13.671 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.805 15.400 13.370 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.623 16.842 14.375 1.00 0.00 H new ATOM 163 N THR A 12 3.359 17.308 6.467 1.00 0.00 N ATOM 164 CA THR A 12 2.545 17.584 5.272 1.00 0.00 C ATOM 165 C THR A 12 3.400 18.042 4.070 1.00 0.00 C ATOM 166 O THR A 12 4.548 18.478 4.225 1.00 0.00 O ATOM 167 CB THR A 12 1.449 18.668 5.562 1.00 0.00 C ATOM 168 OG1 THR A 12 0.582 18.779 4.426 1.00 0.00 O ATOM 169 CG2 THR A 12 2.043 20.048 5.897 1.00 0.00 C ATOM 0 H THR A 12 4.196 17.887 6.541 1.00 0.00 H new ATOM 0 HA THR A 12 2.064 16.640 5.014 1.00 0.00 H new ATOM 0 HB THR A 12 0.894 18.341 6.441 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.105 19.454 4.604 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.236 20.755 6.088 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.672 19.968 6.783 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.642 20.400 5.057 1.00 0.00 H new ATOM 177 N PHE A 13 2.807 17.910 2.872 1.00 0.00 N ATOM 178 CA PHE A 13 3.328 18.479 1.622 1.00 0.00 C ATOM 179 C PHE A 13 2.546 19.779 1.330 1.00 0.00 C ATOM 180 O PHE A 13 1.388 19.898 1.740 1.00 0.00 O ATOM 181 CB PHE A 13 3.147 17.462 0.450 1.00 0.00 C ATOM 182 CG PHE A 13 4.023 17.752 -0.782 1.00 0.00 C ATOM 183 CD1 PHE A 13 3.613 18.645 -1.768 1.00 0.00 C ATOM 184 CD2 PHE A 13 5.264 17.140 -0.933 1.00 0.00 C ATOM 185 CE1 PHE A 13 4.400 18.908 -2.863 1.00 0.00 C ATOM 186 CE2 PHE A 13 6.053 17.401 -2.034 1.00 0.00 C ATOM 187 CZ PHE A 13 5.625 18.289 -2.997 1.00 0.00 C ATOM 0 H PHE A 13 1.936 17.395 2.745 1.00 0.00 H new ATOM 0 HA PHE A 13 4.392 18.694 1.718 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.374 16.461 0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.101 17.460 0.145 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.658 19.140 -1.670 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.614 16.452 -0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.059 19.600 -3.619 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.008 16.908 -2.142 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.247 18.500 -3.854 1.00 0.00 H new ATOM 197 N PHE A 14 3.179 20.739 0.622 1.00 0.00 N ATOM 198 CA PHE A 14 2.536 22.015 0.190 1.00 0.00 C ATOM 199 C PHE A 14 1.373 21.839 -0.834 1.00 0.00 C ATOM 200 O PHE A 14 0.780 22.832 -1.268 1.00 0.00 O ATOM 201 CB PHE A 14 3.616 22.974 -0.378 1.00 0.00 C ATOM 202 CG PHE A 14 4.656 23.436 0.655 1.00 0.00 C ATOM 203 CD1 PHE A 14 5.817 22.697 0.890 1.00 0.00 C ATOM 204 CD2 PHE A 14 4.464 24.607 1.394 1.00 0.00 C ATOM 205 CE1 PHE A 14 6.750 23.115 1.821 1.00 0.00 C ATOM 206 CE2 PHE A 14 5.400 25.022 2.327 1.00 0.00 C ATOM 207 CZ PHE A 14 6.543 24.276 2.540 1.00 0.00 C ATOM 0 H PHE A 14 4.153 20.658 0.329 1.00 0.00 H new ATOM 0 HA PHE A 14 2.073 22.440 1.081 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.132 22.476 -1.199 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.123 23.851 -0.797 1.00 0.00 H new ATOM 0 HD1 PHE A 14 5.989 21.786 0.337 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.573 25.197 1.235 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.644 22.532 1.987 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.236 25.930 2.889 1.00 0.00 H new ATOM 0 HZ PHE A 14 7.273 24.600 3.267 1.00 0.00 H new ATOM 217 N SER A 15 1.055 20.596 -1.200 1.00 0.00 N ATOM 218 CA SER A 15 -0.112 20.241 -2.025 1.00 0.00 C ATOM 219 C SER A 15 -0.832 19.048 -1.393 1.00 0.00 C ATOM 220 O SER A 15 -0.187 18.180 -0.792 1.00 0.00 O ATOM 221 CB SER A 15 0.341 19.885 -3.456 1.00 0.00 C ATOM 222 OG SER A 15 -0.722 19.378 -4.253 1.00 0.00 O ATOM 0 H SER A 15 1.612 19.786 -0.927 1.00 0.00 H new ATOM 0 HA SER A 15 -0.792 21.091 -2.075 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.757 20.772 -3.933 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.140 19.145 -3.407 1.00 0.00 H new ATOM 0 HG SER A 15 -1.577 19.712 -3.909 1.00 0.00 H new ATOM 228 N GLU A 16 -2.166 19.017 -1.534 1.00 0.00 N ATOM 229 CA GLU A 16 -2.994 17.870 -1.113 1.00 0.00 C ATOM 230 C GLU A 16 -2.667 16.629 -1.978 1.00 0.00 C ATOM 231 O GLU A 16 -2.522 15.531 -1.459 1.00 0.00 O ATOM 232 CB GLU A 16 -4.520 18.207 -1.171 1.00 0.00 C ATOM 233 CG GLU A 16 -5.152 18.350 -2.588 1.00 0.00 C ATOM 234 CD GLU A 16 -4.714 19.606 -3.366 1.00 0.00 C ATOM 235 OE1 GLU A 16 -3.628 19.605 -3.979 1.00 0.00 O1- ATOM 236 OE2 GLU A 16 -5.441 20.599 -3.367 1.00 0.00 O ATOM 0 H GLU A 16 -2.703 19.783 -1.942 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.754 17.645 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.061 17.428 -0.634 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.683 19.139 -0.630 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.896 17.468 -3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.237 18.362 -2.487 1.00 0.00 H new ATOM 243 N ASN A 17 -2.490 16.851 -3.304 1.00 0.00 N ATOM 244 CA ASN A 17 -2.142 15.794 -4.276 1.00 0.00 C ATOM 245 C ASN A 17 -0.689 15.333 -4.059 1.00 0.00 C ATOM 246 O ASN A 17 -0.347 14.195 -4.361 1.00 0.00 O ATOM 247 CB ASN A 17 -2.322 16.291 -5.736 1.00 0.00 C ATOM 248 CG ASN A 17 -3.783 16.440 -6.172 1.00 0.00 C ATOM 249 OD1 ASN A 17 -4.387 15.494 -6.649 1.00 0.00 O ATOM 250 ND2 ASN A 17 -4.346 17.623 -6.045 1.00 0.00 N ATOM 0 H ASN A 17 -2.586 17.774 -3.727 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.818 14.954 -4.115 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.822 17.253 -5.845 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.823 15.594 -6.409 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.309 17.765 -6.349 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.819 18.398 -5.643 1.00 0.00 H new ATOM 257 N GLY A 18 0.139 16.252 -3.534 1.00 0.00 N ATOM 258 CA GLY A 18 1.544 15.981 -3.228 1.00 0.00 C ATOM 259 C GLY A 18 1.707 15.141 -1.971 1.00 0.00 C ATOM 260 O GLY A 18 2.592 14.293 -1.904 1.00 0.00 O ATOM 0 H GLY A 18 -0.153 17.204 -3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.004 15.464 -4.070 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.075 16.925 -3.104 1.00 0.00 H new ATOM 264 N LEU A 19 0.848 15.413 -0.966 1.00 0.00 N ATOM 265 CA LEU A 19 0.762 14.628 0.278 1.00 0.00 C ATOM 266 C LEU A 19 0.294 13.201 -0.023 1.00 0.00 C ATOM 267 O LEU A 19 0.833 12.252 0.525 1.00 0.00 O ATOM 268 CB LEU A 19 -0.198 15.360 1.264 1.00 0.00 C ATOM 269 CG LEU A 19 -0.324 14.836 2.757 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.177 13.549 2.910 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.062 14.643 3.405 1.00 0.00 C ATOM 0 H LEU A 19 0.190 16.191 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 19 1.745 14.548 0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.111 16.404 1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.195 15.341 0.825 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.863 15.621 3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.212 13.259 3.960 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.189 13.738 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.730 12.745 2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.939 14.284 4.427 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.634 13.915 2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.594 15.594 3.417 1.00 0.00 H new ATOM 283 N ARG A 20 -0.758 13.091 -0.847 1.00 0.00 N ATOM 284 CA ARG A 20 -1.252 11.797 -1.385 1.00 0.00 C ATOM 285 C ARG A 20 -0.118 11.011 -2.085 1.00 0.00 C ATOM 286 O ARG A 20 0.093 9.824 -1.804 1.00 0.00 O ATOM 287 CB ARG A 20 -2.416 12.046 -2.384 1.00 0.00 C ATOM 288 CG ARG A 20 -3.731 12.617 -1.775 1.00 0.00 C ATOM 289 CD ARG A 20 -4.628 11.554 -1.107 1.00 0.00 C ATOM 290 NE ARG A 20 -4.012 10.899 0.067 1.00 0.00 N ATOM 291 CZ ARG A 20 -4.003 9.579 0.308 1.00 0.00 C ATOM 292 NH1 ARG A 20 -4.498 8.720 -0.568 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -3.498 9.134 1.439 1.00 0.00 N ATOM 0 H ARG A 20 -1.298 13.895 -1.166 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.613 11.200 -0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.067 12.735 -3.153 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.649 11.104 -2.881 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.477 13.378 -1.037 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.298 13.113 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.563 12.023 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.881 10.792 -1.844 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.555 11.502 0.752 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.895 9.058 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.482 7.720 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.119 9.790 2.121 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.486 8.133 1.633 1.00 0.00 H new ATOM 307 N GLU A 21 0.620 11.716 -2.964 1.00 0.00 N ATOM 308 CA GLU A 21 1.746 11.150 -3.723 1.00 0.00 C ATOM 309 C GLU A 21 2.929 10.786 -2.793 1.00 0.00 C ATOM 310 O GLU A 21 3.735 9.906 -3.108 1.00 0.00 O ATOM 311 CB GLU A 21 2.200 12.138 -4.836 1.00 0.00 C ATOM 312 CG GLU A 21 3.285 11.567 -5.775 1.00 0.00 C ATOM 313 CD GLU A 21 3.730 12.532 -6.883 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.670 13.322 -6.652 1.00 0.00 O ATOM 315 OE2 GLU A 21 3.162 12.488 -7.996 1.00 0.00 O1- ATOM 0 H GLU A 21 0.448 12.701 -3.167 1.00 0.00 H new ATOM 0 HA GLU A 21 1.405 10.228 -4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.332 12.424 -5.431 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.579 13.047 -4.369 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.155 11.289 -5.180 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.908 10.653 -6.234 1.00 0.00 H new ATOM 322 N HIS A 22 3.036 11.485 -1.656 1.00 0.00 N ATOM 323 CA HIS A 22 3.996 11.149 -0.598 1.00 0.00 C ATOM 324 C HIS A 22 3.536 9.882 0.154 1.00 0.00 C ATOM 325 O HIS A 22 4.321 8.993 0.386 1.00 0.00 O ATOM 326 CB HIS A 22 4.180 12.353 0.380 1.00 0.00 C ATOM 327 CG HIS A 22 4.775 11.987 1.722 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.113 11.776 1.949 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.151 11.711 2.895 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.251 11.374 3.224 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.080 11.308 3.840 1.00 0.00 N ATOM 0 H HIS A 22 2.459 12.299 -1.444 1.00 0.00 H new ATOM 0 HA HIS A 22 4.964 10.941 -1.053 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.819 13.097 -0.096 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.210 12.824 0.543 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.866 11.902 1.272 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.088 11.793 3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.197 11.135 3.688 1.00 0.00 H new ATOM 339 N LEU A 23 2.255 9.830 0.532 1.00 0.00 N ATOM 340 CA LEU A 23 1.716 8.831 1.469 1.00 0.00 C ATOM 341 C LEU A 23 1.744 7.395 0.894 1.00 0.00 C ATOM 342 O LEU A 23 1.836 6.419 1.653 1.00 0.00 O ATOM 343 CB LEU A 23 0.294 9.289 1.902 1.00 0.00 C ATOM 344 CG LEU A 23 -0.334 8.584 3.158 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.270 9.541 3.925 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.093 7.292 2.770 1.00 0.00 C ATOM 0 H LEU A 23 1.552 10.487 0.194 1.00 0.00 H new ATOM 0 HA LEU A 23 2.356 8.777 2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.329 10.361 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.380 9.141 1.059 1.00 0.00 H new ATOM 0 HG LEU A 23 0.492 8.307 3.813 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.689 9.025 4.789 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.705 10.411 4.261 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.077 9.864 3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.513 6.834 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.898 7.537 2.077 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.404 6.594 2.294 1.00 0.00 H new ATOM 358 N GLN A 24 1.704 7.284 -0.449 1.00 0.00 N ATOM 359 CA GLN A 24 1.789 5.991 -1.161 1.00 0.00 C ATOM 360 C GLN A 24 3.159 5.275 -0.953 1.00 0.00 C ATOM 361 O GLN A 24 3.282 4.083 -1.251 1.00 0.00 O ATOM 362 CB GLN A 24 1.484 6.169 -2.665 1.00 0.00 C ATOM 363 CG GLN A 24 2.524 7.004 -3.397 1.00 0.00 C ATOM 364 CD GLN A 24 2.283 7.119 -4.900 1.00 0.00 C ATOM 365 OE1 GLN A 24 1.725 6.219 -5.522 1.00 0.00 O ATOM 366 NE2 GLN A 24 2.719 8.213 -5.492 1.00 0.00 N ATOM 0 H GLN A 24 1.612 8.087 -1.071 1.00 0.00 H new ATOM 0 HA GLN A 24 1.029 5.344 -0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.421 5.187 -3.134 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.507 6.639 -2.777 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.541 8.004 -2.965 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.509 6.567 -3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.178 8.941 -4.944 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.597 8.332 -6.498 1.00 0.00 H new ATOM 375 N THR A 25 4.169 6.011 -0.424 1.00 0.00 N ATOM 376 CA THR A 25 5.491 5.448 -0.091 1.00 0.00 C ATOM 377 C THR A 25 5.381 4.481 1.100 1.00 0.00 C ATOM 378 O THR A 25 6.194 3.565 1.239 1.00 0.00 O ATOM 379 CB THR A 25 6.527 6.565 0.251 1.00 0.00 C ATOM 380 OG1 THR A 25 6.090 7.316 1.398 1.00 0.00 O ATOM 381 CG2 THR A 25 6.758 7.523 -0.935 1.00 0.00 C ATOM 0 H THR A 25 4.085 7.007 -0.219 1.00 0.00 H new ATOM 0 HA THR A 25 5.840 4.910 -0.972 1.00 0.00 H new ATOM 0 HB THR A 25 7.473 6.070 0.472 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.520 8.058 1.106 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.486 8.284 -0.652 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.135 6.960 -1.789 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.817 8.003 -1.203 1.00 0.00 H new ATOM 389 N HIS A 26 4.340 4.693 1.936 1.00 0.00 N ATOM 390 CA HIS A 26 4.065 3.854 3.118 1.00 0.00 C ATOM 391 C HIS A 26 3.071 2.743 2.733 1.00 0.00 C ATOM 392 O HIS A 26 3.053 1.674 3.349 1.00 0.00 O ATOM 393 CB HIS A 26 3.456 4.683 4.273 1.00 0.00 C ATOM 394 CG HIS A 26 4.226 5.920 4.665 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.277 5.926 5.553 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.027 7.217 4.316 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.666 7.195 5.718 1.00 0.00 C ATOM 398 NE2 HIS A 26 4.937 8.025 4.989 1.00 0.00 N ATOM 0 H HIS A 26 3.669 5.451 1.808 1.00 0.00 H new ATOM 0 HA HIS A 26 5.010 3.429 3.455 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.446 4.980 3.990 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.365 4.041 5.149 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.277 7.567 3.622 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.474 7.504 6.365 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.024 9.040 4.933 1.00 0.00 H new ATOM 501 N TYR A 33 16.035 -6.847 4.940 1.00 0.00 N ATOM 502 CA TYR A 33 16.742 -7.843 5.743 1.00 0.00 C ATOM 503 C TYR A 33 17.843 -7.122 6.539 1.00 0.00 C ATOM 504 O TYR A 33 18.817 -6.621 5.965 1.00 0.00 O ATOM 505 CB TYR A 33 17.295 -9.002 4.845 1.00 0.00 C ATOM 506 CG TYR A 33 17.909 -8.561 3.496 1.00 0.00 C ATOM 507 CD1 TYR A 33 17.120 -8.456 2.344 1.00 0.00 C ATOM 508 CD2 TYR A 33 19.270 -8.254 3.369 1.00 0.00 C ATOM 509 CE1 TYR A 33 17.661 -8.056 1.133 1.00 0.00 C ATOM 510 CE2 TYR A 33 19.810 -7.854 2.158 1.00 0.00 C ATOM 511 CZ TYR A 33 19.002 -7.761 1.047 1.00 0.00 C ATOM 512 OH TYR A 33 19.531 -7.366 -0.157 1.00 0.00 O ATOM 0 HA TYR A 33 16.061 -8.321 6.447 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.053 -9.546 5.409 1.00 0.00 H new ATOM 0 HB3 TYR A 33 16.484 -9.702 4.644 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.068 -8.692 2.401 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.912 -8.331 4.234 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.032 -7.976 0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.861 -7.616 2.085 1.00 0.00 H new ATOM 0 HH TYR A 33 20.490 -7.193 -0.052 1.00 0.00 H new ATOM 522 N MET A 34 17.631 -6.999 7.855 1.00 0.00 N ATOM 523 CA MET A 34 18.616 -6.453 8.799 1.00 0.00 C ATOM 524 C MET A 34 18.745 -7.419 9.978 1.00 0.00 C ATOM 525 O MET A 34 17.742 -7.732 10.633 1.00 0.00 O ATOM 526 CB MET A 34 18.224 -5.037 9.308 1.00 0.00 C ATOM 527 CG MET A 34 19.251 -4.421 10.282 1.00 0.00 C ATOM 528 SD MET A 34 18.802 -2.763 10.840 1.00 0.00 S ATOM 529 CE MET A 34 20.150 -2.368 11.958 1.00 0.00 C ATOM 0 H MET A 34 16.758 -7.280 8.301 1.00 0.00 H new ATOM 0 HA MET A 34 19.569 -6.348 8.281 1.00 0.00 H new ATOM 0 HB2 MET A 34 18.105 -4.373 8.452 1.00 0.00 H new ATOM 0 HB3 MET A 34 17.255 -5.094 9.804 1.00 0.00 H new ATOM 0 HG2 MET A 34 19.355 -5.073 11.149 1.00 0.00 H new ATOM 0 HG3 MET A 34 20.225 -4.381 9.795 1.00 0.00 H new ATOM 0 HE1 MET A 34 19.998 -1.372 12.373 1.00 0.00 H new ATOM 0 HE2 MET A 34 20.178 -3.098 12.767 1.00 0.00 H new ATOM 0 HE3 MET A 34 21.094 -2.394 11.413 1.00 0.00 H new ATOM 539 N CYS A 35 19.969 -7.915 10.226 1.00 0.00 N ATOM 540 CA CYS A 35 20.265 -8.717 11.407 1.00 0.00 C ATOM 541 C CYS A 35 20.529 -7.755 12.586 1.00 0.00 C ATOM 542 O CYS A 35 21.542 -7.055 12.545 1.00 0.00 O ATOM 543 CB CYS A 35 21.485 -9.594 11.116 1.00 0.00 C ATOM 544 SG CYS A 35 21.982 -10.669 12.471 1.00 0.00 S ATOM 0 H CYS A 35 20.771 -7.768 9.613 1.00 0.00 H new ATOM 0 HA CYS A 35 19.432 -9.371 11.665 1.00 0.00 H new ATOM 0 HB2 CYS A 35 21.272 -10.209 10.242 1.00 0.00 H new ATOM 0 HB3 CYS A 35 22.324 -8.949 10.855 1.00 0.00 H new ATOM 0 HG CYS A 35 22.178 -9.957 13.541 1.00 0.00 H new ATOM 549 N PRO A 36 19.611 -7.721 13.631 1.00 0.00 N ATOM 550 CA PRO A 36 19.534 -6.679 14.704 1.00 0.00 C ATOM 551 C PRO A 36 20.861 -5.959 15.065 1.00 0.00 C ATOM 552 O PRO A 36 20.951 -4.730 14.979 1.00 0.00 O ATOM 553 CB PRO A 36 19.007 -7.503 15.903 1.00 0.00 C ATOM 554 CG PRO A 36 18.053 -8.488 15.288 1.00 0.00 C ATOM 555 CD PRO A 36 18.546 -8.743 13.862 1.00 0.00 C ATOM 0 HA PRO A 36 18.914 -5.841 14.385 1.00 0.00 H new ATOM 0 HB2 PRO A 36 19.819 -8.009 16.425 1.00 0.00 H new ATOM 0 HB3 PRO A 36 18.506 -6.867 16.633 1.00 0.00 H new ATOM 0 HG2 PRO A 36 18.030 -9.415 15.861 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.038 -8.092 15.282 1.00 0.00 H new ATOM 0 HD2 PRO A 36 18.940 -9.754 13.756 1.00 0.00 H new ATOM 0 HD3 PRO A 36 17.736 -8.639 13.140 1.00 0.00 H new ATOM 563 N ILE A 37 21.886 -6.744 15.428 1.00 0.00 N ATOM 564 CA ILE A 37 23.153 -6.221 15.950 1.00 0.00 C ATOM 565 C ILE A 37 24.175 -5.950 14.810 1.00 0.00 C ATOM 566 O ILE A 37 24.754 -4.863 14.736 1.00 0.00 O ATOM 567 CB ILE A 37 23.765 -7.263 16.963 1.00 0.00 C ATOM 568 CG1 ILE A 37 22.704 -7.710 18.026 1.00 0.00 C ATOM 569 CG2 ILE A 37 25.038 -6.709 17.637 1.00 0.00 C ATOM 570 CD1 ILE A 37 23.115 -8.909 18.866 1.00 0.00 C ATOM 0 H ILE A 37 21.858 -7.762 15.367 1.00 0.00 H new ATOM 0 HA ILE A 37 22.949 -5.275 16.451 1.00 0.00 H new ATOM 0 HB ILE A 37 24.054 -8.147 16.394 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.499 -6.871 18.691 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.772 -7.945 17.513 1.00 0.00 H new ATOM 0 HG21 ILE A 37 25.435 -7.451 18.329 1.00 0.00 H new ATOM 0 HG22 ILE A 37 25.785 -6.486 16.875 1.00 0.00 H new ATOM 0 HG23 ILE A 37 24.794 -5.798 18.183 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.321 -9.147 19.574 1.00 0.00 H new ATOM 0 HD12 ILE A 37 23.290 -9.766 18.216 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.029 -8.675 19.412 1.00 0.00 H new ATOM 582 N CYS A 38 24.381 -6.948 13.921 1.00 0.00 N ATOM 583 CA CYS A 38 25.505 -6.944 12.954 1.00 0.00 C ATOM 584 C CYS A 38 25.066 -6.521 11.530 1.00 0.00 C ATOM 585 O CYS A 38 25.761 -5.738 10.880 1.00 0.00 O ATOM 586 CB CYS A 38 26.184 -8.337 12.926 1.00 0.00 C ATOM 587 SG CYS A 38 25.520 -9.487 11.686 1.00 0.00 S ATOM 0 H CYS A 38 23.781 -7.770 13.853 1.00 0.00 H new ATOM 0 HA CYS A 38 26.222 -6.197 13.293 1.00 0.00 H new ATOM 0 HB2 CYS A 38 27.250 -8.202 12.741 1.00 0.00 H new ATOM 0 HB3 CYS A 38 26.087 -8.792 13.912 1.00 0.00 H new ATOM 0 HG CYS A 38 24.317 -9.843 12.025 1.00 0.00 H new ATOM 592 N GLY A 39 23.898 -7.010 11.050 1.00 0.00 N ATOM 593 CA GLY A 39 23.345 -6.598 9.749 1.00 0.00 C ATOM 594 C GLY A 39 23.980 -7.270 8.524 1.00 0.00 C ATOM 595 O GLY A 39 24.220 -6.612 7.507 1.00 0.00 O ATOM 0 H GLY A 39 23.324 -7.690 11.549 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.275 -6.808 9.744 1.00 0.00 H new ATOM 0 HA3 GLY A 39 23.458 -5.518 9.650 1.00 0.00 H new ATOM 599 N GLU A 40 24.274 -8.573 8.643 1.00 0.00 N ATOM 600 CA GLU A 40 24.736 -9.408 7.505 1.00 0.00 C ATOM 601 C GLU A 40 23.673 -9.547 6.397 1.00 0.00 C ATOM 602 O GLU A 40 22.567 -10.013 6.656 1.00 0.00 O ATOM 603 CB GLU A 40 25.162 -10.804 8.004 1.00 0.00 C ATOM 604 CG GLU A 40 26.398 -10.791 8.914 1.00 0.00 C ATOM 605 CD GLU A 40 27.654 -10.220 8.232 1.00 0.00 C ATOM 606 OE1 GLU A 40 28.328 -10.960 7.490 1.00 0.00 O ATOM 607 OE2 GLU A 40 27.973 -9.027 8.436 1.00 0.00 O1- ATOM 0 H GLU A 40 24.201 -9.083 9.523 1.00 0.00 H new ATOM 0 HA GLU A 40 25.592 -8.896 7.066 1.00 0.00 H new ATOM 0 HB2 GLU A 40 24.330 -11.255 8.545 1.00 0.00 H new ATOM 0 HB3 GLU A 40 25.364 -11.440 7.143 1.00 0.00 H new ATOM 0 HG2 GLU A 40 26.178 -10.202 9.805 1.00 0.00 H new ATOM 0 HG3 GLU A 40 26.605 -11.808 9.247 1.00 0.00 H new ATOM 614 N ARG A 41 24.041 -9.162 5.163 1.00 0.00 N ATOM 615 CA ARG A 41 23.153 -9.204 3.981 1.00 0.00 C ATOM 616 C ARG A 41 22.856 -10.663 3.566 1.00 0.00 C ATOM 617 O ARG A 41 23.760 -11.502 3.539 1.00 0.00 O ATOM 618 CB ARG A 41 23.811 -8.413 2.807 1.00 0.00 C ATOM 619 CG ARG A 41 25.132 -9.040 2.233 1.00 0.00 C ATOM 620 CD ARG A 41 26.273 -8.027 2.003 1.00 0.00 C ATOM 621 NE ARG A 41 25.928 -6.965 1.030 1.00 0.00 N ATOM 622 CZ ARG A 41 26.759 -6.485 0.089 1.00 0.00 C ATOM 623 NH1 ARG A 41 27.940 -7.032 -0.112 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 26.386 -5.477 -0.670 1.00 0.00 N ATOM 0 H ARG A 41 24.974 -8.808 4.952 1.00 0.00 H new ATOM 0 HA ARG A 41 22.202 -8.735 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 41 23.087 -8.328 1.997 1.00 0.00 H new ATOM 0 HB3 ARG A 41 24.027 -7.401 3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 41 25.481 -9.812 2.919 1.00 0.00 H new ATOM 0 HG3 ARG A 41 24.905 -9.533 1.288 1.00 0.00 H new ATOM 0 HD2 ARG A 41 26.537 -7.566 2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 41 27.156 -8.560 1.651 1.00 0.00 H new ATOM 0 HE ARG A 41 24.990 -6.568 1.078 1.00 0.00 H new ATOM 0 HH11 ARG A 41 28.234 -7.831 0.450 1.00 0.00 H new ATOM 0 HH12 ARG A 41 28.560 -6.657 -0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 41 25.464 -5.058 -0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 41 27.018 -5.114 -1.383 1.00 0.00 H new ATOM 638 N PHE A 42 21.575 -10.969 3.298 1.00 0.00 N ATOM 639 CA PHE A 42 21.132 -12.303 2.827 1.00 0.00 C ATOM 640 C PHE A 42 20.078 -12.169 1.708 1.00 0.00 C ATOM 641 O PHE A 42 19.374 -11.156 1.654 1.00 0.00 O ATOM 642 CB PHE A 42 20.603 -13.164 4.016 1.00 0.00 C ATOM 643 CG PHE A 42 21.741 -13.743 4.863 1.00 0.00 C ATOM 644 CD1 PHE A 42 22.422 -14.887 4.442 1.00 0.00 C ATOM 645 CD2 PHE A 42 22.150 -13.142 6.046 1.00 0.00 C ATOM 646 CE1 PHE A 42 23.469 -15.406 5.177 1.00 0.00 C ATOM 647 CE2 PHE A 42 23.200 -13.657 6.773 1.00 0.00 C ATOM 648 CZ PHE A 42 23.856 -14.793 6.346 1.00 0.00 C ATOM 0 H PHE A 42 20.812 -10.300 3.401 1.00 0.00 H new ATOM 0 HA PHE A 42 21.993 -12.821 2.405 1.00 0.00 H new ATOM 0 HB2 PHE A 42 19.958 -12.552 4.647 1.00 0.00 H new ATOM 0 HB3 PHE A 42 19.990 -13.978 3.629 1.00 0.00 H new ATOM 0 HD1 PHE A 42 22.124 -15.374 3.525 1.00 0.00 H new ATOM 0 HD2 PHE A 42 21.638 -12.260 6.400 1.00 0.00 H new ATOM 0 HE1 PHE A 42 23.983 -16.292 4.835 1.00 0.00 H new ATOM 0 HE2 PHE A 42 23.512 -13.168 7.684 1.00 0.00 H new ATOM 0 HZ PHE A 42 24.670 -15.200 6.927 1.00 0.00 H new ATOM 658 N PRO A 43 19.952 -13.205 0.798 1.00 0.00 N ATOM 659 CA PRO A 43 19.029 -13.169 -0.377 1.00 0.00 C ATOM 660 C PRO A 43 17.546 -12.935 -0.009 1.00 0.00 C ATOM 661 O PRO A 43 16.773 -12.437 -0.838 1.00 0.00 O ATOM 662 CB PRO A 43 19.226 -14.576 -1.033 1.00 0.00 C ATOM 663 CG PRO A 43 19.814 -15.419 0.061 1.00 0.00 C ATOM 664 CD PRO A 43 20.719 -14.487 0.817 1.00 0.00 C ATOM 0 HA PRO A 43 19.263 -12.331 -1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.280 -14.986 -1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.891 -14.523 -1.895 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.037 -15.827 0.707 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.368 -16.265 -0.346 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.902 -14.835 1.834 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.691 -14.385 0.335 1.00 0.00 H new ATOM 672 N SER A 44 17.165 -13.286 1.235 1.00 0.00 N ATOM 673 CA SER A 44 15.765 -13.251 1.699 1.00 0.00 C ATOM 674 C SER A 44 15.711 -13.110 3.225 1.00 0.00 C ATOM 675 O SER A 44 16.714 -13.334 3.925 1.00 0.00 O ATOM 676 CB SER A 44 15.011 -14.541 1.269 1.00 0.00 C ATOM 677 OG SER A 44 14.998 -14.705 -0.144 1.00 0.00 O ATOM 0 H SER A 44 17.822 -13.603 1.948 1.00 0.00 H new ATOM 0 HA SER A 44 15.280 -12.389 1.242 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.484 -15.408 1.730 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.986 -14.502 1.639 1.00 0.00 H new ATOM 0 HG SER A 44 14.517 -15.527 -0.373 1.00 0.00 H new ATOM 683 N LEU A 45 14.507 -12.780 3.733 1.00 0.00 N ATOM 684 CA LEU A 45 14.231 -12.681 5.177 1.00 0.00 C ATOM 685 C LEU A 45 13.781 -14.079 5.693 1.00 0.00 C ATOM 686 O LEU A 45 12.640 -14.287 6.132 1.00 0.00 O ATOM 687 CB LEU A 45 13.163 -11.569 5.451 1.00 0.00 C ATOM 688 CG LEU A 45 12.948 -11.170 6.950 1.00 0.00 C ATOM 689 CD1 LEU A 45 14.235 -10.574 7.566 1.00 0.00 C ATOM 690 CD2 LEU A 45 11.760 -10.187 7.094 1.00 0.00 C ATOM 0 H LEU A 45 13.696 -12.574 3.149 1.00 0.00 H new ATOM 0 HA LEU A 45 15.130 -12.388 5.720 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.449 -10.675 4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 45 12.208 -11.904 5.045 1.00 0.00 H new ATOM 0 HG LEU A 45 12.708 -12.078 7.503 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.051 -10.308 8.607 1.00 0.00 H new ATOM 0 HD12 LEU A 45 15.037 -11.310 7.516 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.526 -9.683 7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.630 -9.924 8.144 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.962 -9.285 6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 45 10.850 -10.659 6.723 1.00 0.00 H new ATOM 702 N LEU A 46 14.703 -15.043 5.557 1.00 0.00 N ATOM 703 CA LEU A 46 14.548 -16.433 6.014 1.00 0.00 C ATOM 704 C LEU A 46 15.956 -16.899 6.354 1.00 0.00 C ATOM 705 O LEU A 46 16.230 -17.315 7.470 1.00 0.00 O ATOM 706 CB LEU A 46 13.902 -17.325 4.891 1.00 0.00 C ATOM 707 CG LEU A 46 13.399 -18.777 5.273 1.00 0.00 C ATOM 708 CD1 LEU A 46 12.591 -19.414 4.115 1.00 0.00 C ATOM 709 CD2 LEU A 46 14.540 -19.745 5.689 1.00 0.00 C ATOM 0 H LEU A 46 15.605 -14.872 5.112 1.00 0.00 H new ATOM 0 HA LEU A 46 13.883 -16.510 6.874 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.053 -16.778 4.481 1.00 0.00 H new ATOM 0 HB3 LEU A 46 14.633 -17.428 4.089 1.00 0.00 H new ATOM 0 HG LEU A 46 12.758 -18.635 6.143 1.00 0.00 H new ATOM 0 HD11 LEU A 46 12.259 -20.410 4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.723 -18.793 3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 46 13.221 -19.487 3.229 1.00 0.00 H new ATOM 0 HD21 LEU A 46 14.119 -20.719 5.936 1.00 0.00 H new ATOM 0 HD22 LEU A 46 15.244 -19.853 4.864 1.00 0.00 H new ATOM 0 HD23 LEU A 46 15.059 -19.343 6.559 1.00 0.00 H new ATOM 721 N THR A 47 16.853 -16.786 5.356 1.00 0.00 N ATOM 722 CA THR A 47 18.286 -17.028 5.522 1.00 0.00 C ATOM 723 C THR A 47 18.891 -16.036 6.552 1.00 0.00 C ATOM 724 O THR A 47 19.776 -16.390 7.333 1.00 0.00 O ATOM 725 CB THR A 47 18.993 -16.896 4.127 1.00 0.00 C ATOM 726 OG1 THR A 47 18.112 -17.387 3.095 1.00 0.00 O ATOM 727 CG2 THR A 47 20.314 -17.680 4.059 1.00 0.00 C ATOM 0 H THR A 47 16.594 -16.521 4.406 1.00 0.00 H new ATOM 0 HA THR A 47 18.444 -18.036 5.906 1.00 0.00 H new ATOM 0 HB THR A 47 19.221 -15.840 3.981 1.00 0.00 H new ATOM 0 HG1 THR A 47 18.551 -17.304 2.223 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.761 -17.554 3.073 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.999 -17.305 4.819 1.00 0.00 H new ATOM 0 HG23 THR A 47 20.119 -18.738 4.237 1.00 0.00 H new ATOM 735 N LEU A 48 18.371 -14.793 6.532 1.00 0.00 N ATOM 736 CA LEU A 48 18.680 -13.752 7.528 1.00 0.00 C ATOM 737 C LEU A 48 18.211 -14.197 8.928 1.00 0.00 C ATOM 738 O LEU A 48 18.939 -14.023 9.907 1.00 0.00 O ATOM 739 CB LEU A 48 18.000 -12.407 7.079 1.00 0.00 C ATOM 740 CG LEU A 48 18.353 -11.080 7.869 1.00 0.00 C ATOM 741 CD1 LEU A 48 17.650 -10.966 9.251 1.00 0.00 C ATOM 742 CD2 LEU A 48 19.880 -10.910 8.012 1.00 0.00 C ATOM 0 H LEU A 48 17.717 -14.481 5.814 1.00 0.00 H new ATOM 0 HA LEU A 48 19.757 -13.593 7.589 1.00 0.00 H new ATOM 0 HB2 LEU A 48 18.248 -12.244 6.030 1.00 0.00 H new ATOM 0 HB3 LEU A 48 16.920 -12.547 7.133 1.00 0.00 H new ATOM 0 HG LEU A 48 17.960 -10.262 7.265 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.941 -10.032 9.731 1.00 0.00 H new ATOM 0 HD12 LEU A 48 16.569 -10.981 9.112 1.00 0.00 H new ATOM 0 HD13 LEU A 48 17.946 -11.805 9.880 1.00 0.00 H new ATOM 0 HD21 LEU A 48 20.094 -9.991 8.558 1.00 0.00 H new ATOM 0 HD22 LEU A 48 20.291 -11.760 8.556 1.00 0.00 H new ATOM 0 HD23 LEU A 48 20.335 -10.858 7.023 1.00 0.00 H new ATOM 754 N THR A 49 17.000 -14.765 8.993 1.00 0.00 N ATOM 755 CA THR A 49 16.354 -15.164 10.253 1.00 0.00 C ATOM 756 C THR A 49 17.125 -16.313 10.947 1.00 0.00 C ATOM 757 O THR A 49 17.394 -16.258 12.154 1.00 0.00 O ATOM 758 CB THR A 49 14.877 -15.581 9.971 1.00 0.00 C ATOM 759 OG1 THR A 49 14.245 -14.555 9.189 1.00 0.00 O ATOM 760 CG2 THR A 49 14.072 -15.810 11.256 1.00 0.00 C ATOM 0 H THR A 49 16.435 -14.963 8.167 1.00 0.00 H new ATOM 0 HA THR A 49 16.365 -14.312 10.933 1.00 0.00 H new ATOM 0 HB THR A 49 14.898 -16.528 9.431 1.00 0.00 H new ATOM 0 HG1 THR A 49 13.317 -14.809 9.005 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.052 -16.098 11.000 1.00 0.00 H new ATOM 0 HG22 THR A 49 14.537 -16.604 11.840 1.00 0.00 H new ATOM 0 HG23 THR A 49 14.053 -14.891 11.842 1.00 0.00 H new ATOM 768 N GLU A 50 17.497 -17.330 10.142 1.00 0.00 N ATOM 769 CA GLU A 50 18.317 -18.476 10.581 1.00 0.00 C ATOM 770 C GLU A 50 19.685 -18.007 11.117 1.00 0.00 C ATOM 771 O GLU A 50 20.204 -18.559 12.092 1.00 0.00 O ATOM 772 CB GLU A 50 18.521 -19.458 9.395 1.00 0.00 C ATOM 773 CG GLU A 50 17.227 -20.035 8.785 1.00 0.00 C ATOM 774 CD GLU A 50 16.461 -20.973 9.733 1.00 0.00 C ATOM 775 OE1 GLU A 50 16.879 -22.137 9.890 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 15.450 -20.556 10.332 1.00 0.00 O ATOM 0 H GLU A 50 17.233 -17.378 9.158 1.00 0.00 H new ATOM 0 HA GLU A 50 17.792 -18.984 11.390 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.075 -18.943 8.610 1.00 0.00 H new ATOM 0 HB3 GLU A 50 19.144 -20.286 9.734 1.00 0.00 H new ATOM 0 HG2 GLU A 50 16.573 -19.212 8.496 1.00 0.00 H new ATOM 0 HG3 GLU A 50 17.476 -20.579 7.874 1.00 0.00 H new ATOM 783 N HIS A 51 20.266 -16.992 10.448 1.00 0.00 N ATOM 784 CA HIS A 51 21.549 -16.406 10.851 1.00 0.00 C ATOM 785 C HIS A 51 21.440 -15.584 12.163 1.00 0.00 C ATOM 786 O HIS A 51 22.301 -15.699 13.034 1.00 0.00 O ATOM 787 CB HIS A 51 22.097 -15.528 9.690 1.00 0.00 C ATOM 788 CG HIS A 51 23.167 -14.553 10.105 1.00 0.00 C ATOM 789 ND1 HIS A 51 24.444 -14.903 10.444 1.00 0.00 N ATOM 790 CD2 HIS A 51 23.057 -13.237 10.371 1.00 0.00 C ATOM 791 CE1 HIS A 51 25.048 -13.810 10.918 1.00 0.00 C ATOM 792 NE2 HIS A 51 24.243 -12.760 10.897 1.00 0.00 N ATOM 0 H HIS A 51 19.858 -16.561 9.618 1.00 0.00 H new ATOM 0 HA HIS A 51 22.244 -17.220 11.057 1.00 0.00 H new ATOM 0 HB2 HIS A 51 22.497 -16.180 8.914 1.00 0.00 H new ATOM 0 HB3 HIS A 51 21.269 -14.975 9.246 1.00 0.00 H new ATOM 0 HD2 HIS A 51 22.172 -12.642 10.199 1.00 0.00 H new ATOM 0 HE1 HIS A 51 26.067 -13.786 11.274 1.00 0.00 H new ATOM 0 HE2 HIS A 51 24.451 -11.809 11.202 1.00 0.00 H new ATOM 800 N LYS A 52 20.403 -14.741 12.277 1.00 0.00 N ATOM 801 CA LYS A 52 20.353 -13.682 13.307 1.00 0.00 C ATOM 802 C LYS A 52 20.285 -14.256 14.737 1.00 0.00 C ATOM 803 O LYS A 52 20.858 -13.688 15.667 1.00 0.00 O ATOM 804 CB LYS A 52 19.187 -12.680 13.051 1.00 0.00 C ATOM 805 CG LYS A 52 17.771 -13.163 13.428 1.00 0.00 C ATOM 806 CD LYS A 52 16.731 -12.016 13.389 1.00 0.00 C ATOM 807 CE LYS A 52 15.433 -12.362 14.129 1.00 0.00 C ATOM 808 NZ LYS A 52 14.724 -13.513 13.524 1.00 0.00 N1+ ATOM 0 H LYS A 52 19.584 -14.769 11.669 1.00 0.00 H new ATOM 0 HA LYS A 52 21.290 -13.131 13.225 1.00 0.00 H new ATOM 0 HB2 LYS A 52 19.395 -11.765 13.606 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.188 -12.418 11.993 1.00 0.00 H new ATOM 0 HG2 LYS A 52 17.464 -13.953 12.742 1.00 0.00 H new ATOM 0 HG3 LYS A 52 17.792 -13.598 14.427 1.00 0.00 H new ATOM 0 HD2 LYS A 52 17.168 -11.121 13.832 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.499 -11.778 12.351 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.662 -12.587 15.171 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.775 -11.493 14.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.827 -13.189 13.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.317 -13.934 12.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.530 -14.225 14.256 1.00 0.00 H new ATOM 822 N VAL A 53 19.603 -15.402 14.879 1.00 0.00 N ATOM 823 CA VAL A 53 19.337 -16.032 16.179 1.00 0.00 C ATOM 824 C VAL A 53 20.618 -16.644 16.798 1.00 0.00 C ATOM 825 O VAL A 53 20.747 -16.723 18.024 1.00 0.00 O ATOM 826 CB VAL A 53 18.220 -17.130 16.028 1.00 0.00 C ATOM 827 CG1 VAL A 53 16.890 -16.504 15.533 1.00 0.00 C ATOM 828 CG2 VAL A 53 18.663 -18.283 15.087 1.00 0.00 C ATOM 0 H VAL A 53 19.218 -15.920 14.089 1.00 0.00 H new ATOM 0 HA VAL A 53 18.988 -15.255 16.859 1.00 0.00 H new ATOM 0 HB VAL A 53 18.056 -17.558 17.017 1.00 0.00 H new ATOM 0 HG11 VAL A 53 16.134 -17.284 15.437 1.00 0.00 H new ATOM 0 HG12 VAL A 53 16.551 -15.756 16.250 1.00 0.00 H new ATOM 0 HG13 VAL A 53 17.049 -16.031 14.564 1.00 0.00 H new ATOM 0 HG21 VAL A 53 17.862 -19.019 15.011 1.00 0.00 H new ATOM 0 HG22 VAL A 53 18.882 -17.881 14.098 1.00 0.00 H new ATOM 0 HG23 VAL A 53 19.556 -18.759 15.491 1.00 0.00 H new ATOM 838 N THR A 54 21.553 -17.067 15.924 1.00 0.00 N ATOM 839 CA THR A 54 22.809 -17.736 16.328 1.00 0.00 C ATOM 840 C THR A 54 23.880 -16.770 16.915 1.00 0.00 C ATOM 841 O THR A 54 25.038 -17.170 17.074 1.00 0.00 O ATOM 842 CB THR A 54 23.411 -18.551 15.133 1.00 0.00 C ATOM 843 OG1 THR A 54 23.805 -17.671 14.066 1.00 0.00 O ATOM 844 CG2 THR A 54 22.411 -19.591 14.580 1.00 0.00 C ATOM 0 H THR A 54 21.459 -16.955 14.915 1.00 0.00 H new ATOM 0 HA THR A 54 22.535 -18.414 17.137 1.00 0.00 H new ATOM 0 HB THR A 54 24.282 -19.079 15.521 1.00 0.00 H new ATOM 0 HG1 THR A 54 23.072 -17.052 13.865 1.00 0.00 H new ATOM 0 HG21 THR A 54 22.870 -20.133 13.753 1.00 0.00 H new ATOM 0 HG22 THR A 54 22.142 -20.293 15.369 1.00 0.00 H new ATOM 0 HG23 THR A 54 21.514 -19.082 14.227 1.00 0.00 H new ATOM 852 N HIS A 55 23.502 -15.520 17.256 1.00 0.00 N ATOM 853 CA HIS A 55 24.396 -14.574 17.946 1.00 0.00 C ATOM 854 C HIS A 55 24.412 -14.895 19.459 1.00 0.00 C ATOM 855 O HIS A 55 23.401 -14.648 20.127 1.00 0.00 O ATOM 856 CB HIS A 55 23.946 -13.108 17.682 1.00 0.00 C ATOM 857 CG HIS A 55 24.427 -12.556 16.373 1.00 0.00 C ATOM 858 ND1 HIS A 55 25.545 -11.774 16.262 1.00 0.00 N ATOM 859 CD2 HIS A 55 23.945 -12.693 15.109 1.00 0.00 C ATOM 860 CE1 HIS A 55 25.708 -11.464 14.982 1.00 0.00 C ATOM 861 NE2 HIS A 55 24.765 -11.992 14.234 1.00 0.00 N ATOM 862 OXT HIS A 55 25.438 -15.380 19.973 1.00 0.00 O ATOM 0 H HIS A 55 22.575 -15.143 17.061 1.00 0.00 H new ATOM 0 HA HIS A 55 25.409 -14.680 17.557 1.00 0.00 H new ATOM 0 HB2 HIS A 55 22.857 -13.061 17.708 1.00 0.00 H new ATOM 0 HB3 HIS A 55 24.312 -12.474 18.490 1.00 0.00 H new ATOM 0 HD2 HIS A 55 23.066 -13.256 14.830 1.00 0.00 H new ATOM 0 HE1 HIS A 55 26.515 -10.854 14.602 1.00 0.00 H new ATOM 0 HE2 HIS A 55 24.658 -11.905 13.223 1.00 0.00 H new