USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 11 LYS NZ :NH3+ 179:sc= 1.2 (180deg=0) USER MOD Set 1.2: A 14 GLN : amide:sc= 1.08 K(o=2.3,f=-4.5) USER MOD Set 2.1: A 3 ASN : amide:sc= 1.19 X(o=2.3,f=2.2) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.431 USER MOD Set 2.3: A 6 THR OG1 : rot 172:sc= 0.663 USER MOD Single : A 1 CYS N :NH3+ 134:sc= 0.00812 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 79:sc= 0.0152 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -119:sc= 1.12 (180deg=-0.851!) USER MOD Single : A 20 GLN : amide:sc= 0.425 X(o=0.43,f=0) USER MOD Single : A 21 THR OG1 : rot 7:sc= 0.247 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.279 K(o=0.28,f=-4.3!) USER MOD Single : A 27 THR OG1 : rot 27:sc= 0.0799 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 41.373 29.058 27.169 1.00 0.00 N ATOM 2 CA CYS A 1 42.252 28.034 26.595 1.00 0.00 C ATOM 3 C CYS A 1 43.690 28.342 26.971 1.00 0.00 C ATOM 4 O CYS A 1 44.113 29.476 26.771 1.00 0.00 O ATOM 5 CB CYS A 1 42.082 27.901 25.068 1.00 0.00 C ATOM 6 SG CYS A 1 43.287 26.794 24.272 1.00 0.00 S ATOM 0 H1 CYS A 1 40.694 29.376 26.448 1.00 0.00 H new ATOM 0 H2 CYS A 1 40.857 28.658 27.979 1.00 0.00 H new ATOM 0 H3 CYS A 1 41.944 29.867 27.487 1.00 0.00 H new ATOM 0 HA CYS A 1 41.970 27.067 27.012 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.077 27.536 24.857 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.163 28.890 24.618 1.00 0.00 H new ATOM 11 N SER A 2 44.425 27.331 27.459 1.00 0.00 N ATOM 12 CA SER A 2 45.816 27.468 27.932 1.00 0.00 C ATOM 13 C SER A 2 46.734 26.351 27.403 1.00 0.00 C ATOM 14 O SER A 2 47.758 26.629 26.794 1.00 0.00 O ATOM 15 CB SER A 2 45.874 27.503 29.467 1.00 0.00 C ATOM 16 OG SER A 2 44.875 28.353 29.993 1.00 0.00 O ATOM 0 H SER A 2 44.066 26.379 27.538 1.00 0.00 H new ATOM 0 HA SER A 2 46.183 28.414 27.534 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.744 26.496 29.862 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.856 27.848 29.789 1.00 0.00 H new ATOM 0 HG SER A 2 44.931 28.357 30.971 1.00 0.00 H new ATOM 22 N ASN A 3 46.373 25.081 27.622 1.00 0.00 N ATOM 23 CA ASN A 3 47.110 23.912 27.142 1.00 0.00 C ATOM 24 C ASN A 3 46.387 23.272 25.946 1.00 0.00 C ATOM 25 O ASN A 3 45.248 22.827 26.089 1.00 0.00 O ATOM 26 CB ASN A 3 47.283 22.897 28.291 1.00 0.00 C ATOM 27 CG ASN A 3 47.857 21.580 27.788 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.811 21.532 27.023 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.243 20.477 28.126 1.00 0.00 N ATOM 0 H ASN A 3 45.537 24.834 28.152 1.00 0.00 H new ATOM 0 HA ASN A 3 48.097 24.227 26.804 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.942 23.316 29.052 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.319 22.717 28.768 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.560 19.582 27.753 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.447 20.511 28.763 1.00 0.00 H new ATOM 36 N LEU A 4 47.046 23.209 24.784 1.00 0.00 N ATOM 37 CA LEU A 4 46.511 22.696 23.510 1.00 0.00 C ATOM 38 C LEU A 4 45.758 21.354 23.637 1.00 0.00 C ATOM 39 O LEU A 4 44.599 21.292 23.230 1.00 0.00 O ATOM 40 CB LEU A 4 47.622 22.639 22.451 1.00 0.00 C ATOM 41 CG LEU A 4 48.296 23.988 22.126 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.393 23.777 21.080 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.317 25.030 21.580 1.00 0.00 C ATOM 0 H LEU A 4 48.011 23.528 24.698 1.00 0.00 H new ATOM 0 HA LEU A 4 45.750 23.405 23.183 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.388 21.942 22.790 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.203 22.230 21.531 1.00 0.00 H new ATOM 0 HG LEU A 4 48.703 24.363 23.065 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.867 24.732 20.852 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.139 23.085 21.470 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.955 23.364 20.171 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.851 25.957 21.371 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.864 24.657 20.662 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.538 25.219 22.318 1.00 0.00 H new ATOM 55 N SER A 5 46.364 20.307 24.219 1.00 0.00 N ATOM 56 CA SER A 5 45.692 19.004 24.395 1.00 0.00 C ATOM 57 C SER A 5 44.382 19.148 25.190 1.00 0.00 C ATOM 58 O SER A 5 43.344 18.628 24.771 1.00 0.00 O ATOM 59 CB SER A 5 46.611 17.932 24.998 1.00 0.00 C ATOM 60 OG SER A 5 47.130 18.269 26.275 1.00 0.00 O ATOM 0 H SER A 5 47.319 20.335 24.577 1.00 0.00 H new ATOM 0 HA SER A 5 45.436 18.653 23.396 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.057 16.996 25.077 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.442 17.754 24.315 1.00 0.00 H new ATOM 0 HG SER A 5 47.703 17.542 26.597 1.00 0.00 H new ATOM 66 N THR A 6 44.399 19.902 26.294 1.00 0.00 N ATOM 67 CA THR A 6 43.207 20.161 27.123 1.00 0.00 C ATOM 68 C THR A 6 42.156 20.955 26.329 1.00 0.00 C ATOM 69 O THR A 6 40.967 20.678 26.480 1.00 0.00 O ATOM 70 CB THR A 6 43.563 20.914 28.413 1.00 0.00 C ATOM 71 OG1 THR A 6 44.576 20.229 29.112 1.00 0.00 O ATOM 72 CG2 THR A 6 42.389 21.020 29.388 1.00 0.00 C ATOM 0 H THR A 6 45.244 20.355 26.644 1.00 0.00 H new ATOM 0 HA THR A 6 42.791 19.192 27.401 1.00 0.00 H new ATOM 0 HB THR A 6 43.870 21.909 28.091 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.886 20.779 29.861 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.704 21.562 30.279 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.567 21.553 28.911 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.059 20.020 29.670 1.00 0.00 H new ATOM 80 N CYS A 7 42.546 21.910 25.479 1.00 0.00 N ATOM 81 CA CYS A 7 41.604 22.681 24.653 1.00 0.00 C ATOM 82 C CYS A 7 40.907 21.774 23.618 1.00 0.00 C ATOM 83 O CYS A 7 39.698 21.882 23.437 1.00 0.00 O ATOM 84 CB CYS A 7 42.291 23.894 24.026 1.00 0.00 C ATOM 85 SG CYS A 7 43.061 25.013 25.237 1.00 0.00 S ATOM 0 H CYS A 7 43.522 22.172 25.342 1.00 0.00 H new ATOM 0 HA CYS A 7 40.816 23.074 25.295 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.055 23.547 23.330 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.559 24.453 23.444 1.00 0.00 H new ATOM 90 N VAL A 8 41.649 20.871 22.947 1.00 0.00 N ATOM 91 CA VAL A 8 41.080 19.920 21.964 1.00 0.00 C ATOM 92 C VAL A 8 40.053 19.033 22.674 1.00 0.00 C ATOM 93 O VAL A 8 38.905 18.948 22.222 1.00 0.00 O ATOM 94 CB VAL A 8 42.190 19.069 21.290 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.620 17.936 20.423 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.071 19.938 20.380 1.00 0.00 C ATOM 0 H VAL A 8 42.657 20.778 23.069 1.00 0.00 H new ATOM 0 HA VAL A 8 40.588 20.478 21.167 1.00 0.00 H new ATOM 0 HB VAL A 8 42.770 18.643 22.108 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.439 17.373 19.976 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.018 17.271 21.043 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.998 18.359 19.635 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.841 19.319 19.920 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.456 20.390 19.602 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.542 20.723 20.972 1.00 0.00 H new ATOM 106 N LEU A 9 40.432 18.424 23.797 1.00 0.00 N ATOM 107 CA LEU A 9 39.555 17.589 24.615 1.00 0.00 C ATOM 108 C LEU A 9 38.334 18.373 25.112 1.00 0.00 C ATOM 109 O LEU A 9 37.206 17.893 25.035 1.00 0.00 O ATOM 110 CB LEU A 9 40.357 17.011 25.804 1.00 0.00 C ATOM 111 CG LEU A 9 41.437 15.989 25.409 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.355 15.728 26.608 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.832 14.655 24.967 1.00 0.00 C ATOM 0 H LEU A 9 41.378 18.499 24.171 1.00 0.00 H new ATOM 0 HA LEU A 9 39.182 16.770 23.999 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.831 17.833 26.340 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.663 16.537 26.498 1.00 0.00 H new ATOM 0 HG LEU A 9 41.993 16.411 24.572 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.121 15.004 26.329 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.831 16.660 26.912 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.767 15.334 27.437 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.631 13.965 24.698 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.247 14.232 25.784 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.186 14.817 24.104 1.00 0.00 H new ATOM 125 N GLY A 10 38.536 19.627 25.553 1.00 0.00 N ATOM 126 CA GLY A 10 37.490 20.545 26.014 1.00 0.00 C ATOM 127 C GLY A 10 36.461 20.790 24.916 1.00 0.00 C ATOM 128 O GLY A 10 35.255 20.702 25.168 1.00 0.00 O ATOM 0 H GLY A 10 39.468 20.040 25.598 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.998 20.130 26.894 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.938 21.492 26.316 1.00 0.00 H new ATOM 132 N LYS A 11 36.900 21.096 23.689 1.00 0.00 N ATOM 133 CA LYS A 11 35.980 21.300 22.556 1.00 0.00 C ATOM 134 C LYS A 11 35.248 20.000 22.234 1.00 0.00 C ATOM 135 O LYS A 11 34.031 20.060 22.093 1.00 0.00 O ATOM 136 CB LYS A 11 36.678 21.917 21.342 1.00 0.00 C ATOM 137 CG LYS A 11 36.744 23.454 21.449 1.00 0.00 C ATOM 138 CD LYS A 11 35.376 24.117 21.202 1.00 0.00 C ATOM 139 CE LYS A 11 35.423 25.613 21.537 1.00 0.00 C ATOM 140 NZ LYS A 11 34.078 26.222 21.395 1.00 0.00 N ATOM 0 H LYS A 11 37.886 21.208 23.452 1.00 0.00 H new ATOM 0 HA LYS A 11 35.229 22.033 22.850 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.687 21.513 21.257 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.145 21.637 20.433 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.106 23.732 22.439 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.466 23.836 20.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.085 23.983 20.160 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.615 23.628 21.811 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.785 25.752 22.556 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.128 26.117 20.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.126 27.231 21.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.753 26.121 20.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.410 25.741 22.031 1.00 0.00 H new ATOM 154 N LEU A 12 35.932 18.851 22.174 1.00 0.00 N ATOM 155 CA LEU A 12 35.273 17.563 21.909 1.00 0.00 C ATOM 156 C LEU A 12 34.157 17.318 22.955 1.00 0.00 C ATOM 157 O LEU A 12 33.043 16.980 22.559 1.00 0.00 O ATOM 158 CB LEU A 12 36.306 16.429 21.903 1.00 0.00 C ATOM 159 CG LEU A 12 37.218 16.418 20.656 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.413 15.495 20.883 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.473 15.931 19.410 1.00 0.00 C ATOM 0 H LEU A 12 36.941 18.785 22.305 1.00 0.00 H new ATOM 0 HA LEU A 12 34.809 17.588 20.923 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.928 16.512 22.795 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.783 15.475 21.967 1.00 0.00 H new ATOM 0 HG LEU A 12 37.548 17.445 20.497 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.047 15.497 19.997 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.987 15.847 21.741 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.059 14.482 21.074 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.150 15.938 18.555 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.110 14.917 19.576 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.629 16.591 19.210 1.00 0.00 H new ATOM 173 N SER A 13 34.413 17.564 24.255 1.00 0.00 N ATOM 174 CA SER A 13 33.421 17.434 25.327 1.00 0.00 C ATOM 175 C SER A 13 32.276 18.429 25.160 1.00 0.00 C ATOM 176 O SER A 13 31.118 18.076 25.377 1.00 0.00 O ATOM 177 CB SER A 13 34.094 17.652 26.690 1.00 0.00 C ATOM 178 OG SER A 13 34.974 16.576 26.971 1.00 0.00 O ATOM 0 H SER A 13 35.329 17.863 24.589 1.00 0.00 H new ATOM 0 HA SER A 13 33.005 16.428 25.273 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.645 18.593 26.687 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.337 17.728 27.471 1.00 0.00 H new ATOM 0 HG SER A 13 35.807 16.695 26.469 1.00 0.00 H new ATOM 184 N GLN A 14 32.557 19.670 24.739 1.00 0.00 N ATOM 185 CA GLN A 14 31.541 20.684 24.480 1.00 0.00 C ATOM 186 C GLN A 14 30.629 20.275 23.333 1.00 0.00 C ATOM 187 O GLN A 14 29.410 20.322 23.460 1.00 0.00 O ATOM 188 CB GLN A 14 32.190 22.075 24.240 1.00 0.00 C ATOM 189 CG GLN A 14 31.115 23.171 24.167 1.00 0.00 C ATOM 190 CD GLN A 14 31.687 24.575 23.998 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.062 25.018 22.919 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.732 25.363 25.047 1.00 0.00 N ATOM 0 H GLN A 14 33.509 19.996 24.569 1.00 0.00 H new ATOM 0 HA GLN A 14 30.915 20.767 25.368 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.890 22.299 25.045 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.764 22.059 23.313 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.446 22.957 23.334 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.513 23.139 25.075 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.426 25.019 25.957 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.073 26.319 24.952 1.00 0.00 H new ATOM 201 N GLU A 15 31.184 19.821 22.196 1.00 0.00 N ATOM 202 CA GLU A 15 30.398 19.335 21.063 1.00 0.00 C ATOM 203 C GLU A 15 29.600 18.089 21.457 1.00 0.00 C ATOM 204 O GLU A 15 28.425 17.983 21.105 1.00 0.00 O ATOM 205 CB GLU A 15 31.284 19.062 19.821 1.00 0.00 C ATOM 206 CG GLU A 15 32.155 20.230 19.318 1.00 0.00 C ATOM 207 CD GLU A 15 31.494 21.612 19.426 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.494 21.873 18.726 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.914 22.473 20.233 1.00 0.00 O ATOM 0 H GLU A 15 32.192 19.783 22.043 1.00 0.00 H new ATOM 0 HA GLU A 15 29.695 20.121 20.787 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.941 18.223 20.050 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.635 18.746 19.004 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.086 20.242 19.884 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.418 20.048 18.276 1.00 0.00 H new ATOM 216 N LEU A 16 30.168 17.185 22.268 1.00 0.00 N ATOM 217 CA LEU A 16 29.488 15.991 22.798 1.00 0.00 C ATOM 218 C LEU A 16 28.297 16.395 23.675 1.00 0.00 C ATOM 219 O LEU A 16 27.263 15.728 23.651 1.00 0.00 O ATOM 220 CB LEU A 16 30.485 15.093 23.506 1.00 0.00 C ATOM 221 CG LEU A 16 29.944 13.697 23.899 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.660 12.831 22.667 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.974 12.970 24.769 1.00 0.00 C ATOM 0 H LEU A 16 31.135 17.264 22.582 1.00 0.00 H new ATOM 0 HA LEU A 16 29.074 15.407 21.976 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.354 14.961 22.861 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.831 15.599 24.407 1.00 0.00 H new ATOM 0 HG LEU A 16 29.013 13.850 24.444 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.282 11.859 22.985 1.00 0.00 H new ATOM 0 HD12 LEU A 16 28.916 13.323 22.040 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.580 12.694 22.099 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.590 11.988 25.044 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.903 12.853 24.212 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.163 13.551 25.672 1.00 0.00 H new ATOM 235 N HIS A 17 28.403 17.492 24.443 1.00 0.00 N ATOM 236 CA HIS A 17 27.302 17.984 25.281 1.00 0.00 C ATOM 237 C HIS A 17 26.181 18.541 24.361 1.00 0.00 C ATOM 238 O HIS A 17 25.016 18.194 24.566 1.00 0.00 O ATOM 239 CB HIS A 17 27.809 19.051 26.262 1.00 0.00 C ATOM 240 CG HIS A 17 26.780 19.379 27.326 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.040 20.544 27.415 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.371 18.551 28.343 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.185 20.401 28.444 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.355 19.214 29.046 1.00 0.00 N ATOM 0 H HIS A 17 29.250 18.058 24.499 1.00 0.00 H new ATOM 0 HA HIS A 17 26.895 17.167 25.877 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.724 18.700 26.739 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.064 19.957 25.712 1.00 0.00 H new ATOM 0 HD2 HIS A 17 26.761 17.568 28.561 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.459 21.142 28.745 1.00 0.00 H new ATOM 0 HE2 HIS A 17 24.845 18.863 29.856 1.00 0.00 H new ATOM 252 N LYS A 18 26.522 19.311 23.315 1.00 0.00 N ATOM 253 CA LYS A 18 25.541 19.843 22.350 1.00 0.00 C ATOM 254 C LYS A 18 24.778 18.682 21.709 1.00 0.00 C ATOM 255 O LYS A 18 23.551 18.733 21.642 1.00 0.00 O ATOM 256 CB LYS A 18 26.221 20.655 21.239 1.00 0.00 C ATOM 257 CG LYS A 18 26.868 21.958 21.722 1.00 0.00 C ATOM 258 CD LYS A 18 27.711 22.565 20.591 1.00 0.00 C ATOM 259 CE LYS A 18 28.577 23.706 21.128 1.00 0.00 C ATOM 260 NZ LYS A 18 29.670 24.021 20.186 1.00 0.00 N ATOM 0 H LYS A 18 27.484 19.583 23.113 1.00 0.00 H new ATOM 0 HA LYS A 18 24.863 20.500 22.894 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.984 20.036 20.767 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.483 20.891 20.473 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.098 22.664 22.035 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.495 21.764 22.592 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.344 21.797 20.148 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.058 22.936 19.801 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.962 24.592 21.288 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.994 23.428 22.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.586 23.866 20.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.598 23.404 19.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.596 25.015 19.889 1.00 0.00 H new ATOM 274 N LEU A 19 25.472 17.637 21.266 1.00 0.00 N ATOM 275 CA LEU A 19 24.901 16.416 20.679 1.00 0.00 C ATOM 276 C LEU A 19 23.946 15.674 21.648 1.00 0.00 C ATOM 277 O LEU A 19 23.088 14.937 21.175 1.00 0.00 O ATOM 278 CB LEU A 19 26.041 15.519 20.131 1.00 0.00 C ATOM 279 CG LEU A 19 26.733 16.115 18.893 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.040 15.377 18.632 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.868 16.001 17.636 1.00 0.00 C ATOM 0 H LEU A 19 26.491 17.611 21.305 1.00 0.00 H new ATOM 0 HA LEU A 19 24.266 16.700 19.839 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.782 15.364 20.915 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.635 14.540 19.877 1.00 0.00 H new ATOM 0 HG LEU A 19 26.908 17.170 19.103 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.528 15.801 17.755 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.695 15.480 19.497 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.833 14.321 18.457 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.399 16.435 16.789 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.658 14.951 17.433 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.931 16.536 17.790 1.00 0.00 H new ATOM 293 N GLN A 20 24.087 15.845 22.959 1.00 0.00 N ATOM 294 CA GLN A 20 23.218 15.208 23.947 1.00 0.00 C ATOM 295 C GLN A 20 21.939 16.045 24.174 1.00 0.00 C ATOM 296 O GLN A 20 20.848 15.488 24.333 1.00 0.00 O ATOM 297 CB GLN A 20 23.946 15.045 25.297 1.00 0.00 C ATOM 298 CG GLN A 20 24.935 13.878 25.277 1.00 0.00 C ATOM 299 CD GLN A 20 25.860 13.937 26.483 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.513 13.529 27.576 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.057 14.457 26.326 1.00 0.00 N ATOM 0 H GLN A 20 24.812 16.433 23.370 1.00 0.00 H new ATOM 0 HA GLN A 20 22.949 14.226 23.557 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.477 15.966 25.536 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.213 14.885 26.087 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.391 12.934 25.276 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.523 13.909 24.360 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.348 14.799 25.410 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.694 14.518 27.120 1.00 0.00 H new ATOM 310 N THR A 21 22.020 17.379 24.086 1.00 0.00 N ATOM 311 CA THR A 21 20.866 18.300 24.230 1.00 0.00 C ATOM 312 C THR A 21 20.066 18.482 22.956 1.00 0.00 C ATOM 313 O THR A 21 18.847 18.573 22.992 1.00 0.00 O ATOM 314 CB THR A 21 21.295 19.670 24.778 1.00 0.00 C ATOM 315 OG1 THR A 21 22.343 20.240 24.025 1.00 0.00 O ATOM 316 CG2 THR A 21 21.791 19.573 26.226 1.00 0.00 C ATOM 0 H THR A 21 22.900 17.864 23.910 1.00 0.00 H new ATOM 0 HA THR A 21 20.209 17.815 24.952 1.00 0.00 H new ATOM 0 HB THR A 21 20.403 20.294 24.717 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.518 19.686 23.236 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.085 20.562 26.577 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.993 19.186 26.859 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.649 18.902 26.273 1.00 0.00 H new ATOM 324 N TYR A 22 20.730 18.506 21.798 1.00 0.00 N ATOM 325 CA TYR A 22 20.143 18.727 20.445 1.00 0.00 C ATOM 326 C TYR A 22 18.897 17.851 20.161 1.00 0.00 C ATOM 327 O TYR A 22 17.890 18.420 19.737 1.00 0.00 O ATOM 328 CB TYR A 22 21.242 18.625 19.391 1.00 0.00 C ATOM 329 CG TYR A 22 20.878 18.998 17.958 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.354 18.034 17.067 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.142 20.300 17.476 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.102 18.365 15.717 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.907 20.633 16.124 1.00 0.00 C ATOM 334 CZ TYR A 22 20.394 19.662 15.238 1.00 0.00 C ATOM 335 OH TYR A 22 20.164 19.979 13.934 1.00 0.00 O ATOM 0 H TYR A 22 21.740 18.367 21.760 1.00 0.00 H new ATOM 0 HA TYR A 22 19.741 19.739 20.402 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.069 19.261 19.705 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.612 17.600 19.388 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.144 17.036 17.421 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.528 21.050 18.150 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.685 17.625 15.050 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.120 21.630 15.768 1.00 0.00 H new ATOM 0 HH TYR A 22 20.419 20.911 13.774 1.00 0.00 H new ATOM 345 N PRO A 23 18.885 16.526 20.444 1.00 0.00 N ATOM 346 CA PRO A 23 17.710 15.657 20.244 1.00 0.00 C ATOM 347 C PRO A 23 16.454 16.106 21.055 1.00 0.00 C ATOM 348 O PRO A 23 15.343 15.724 20.678 1.00 0.00 O ATOM 349 CB PRO A 23 18.148 14.246 20.652 1.00 0.00 C ATOM 350 CG PRO A 23 19.666 14.287 20.500 1.00 0.00 C ATOM 351 CD PRO A 23 20.003 15.709 20.901 1.00 0.00 C ATOM 0 HA PRO A 23 17.396 15.707 19.201 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.853 14.014 21.675 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.701 13.486 20.012 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.157 13.558 21.144 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.977 14.070 19.478 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.132 15.791 21.980 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.937 16.033 20.443 1.00 0.00 H new ATOM 359 N ARG A 24 16.630 16.848 22.168 1.00 0.00 N ATOM 360 CA ARG A 24 15.530 17.366 22.997 1.00 0.00 C ATOM 361 C ARG A 24 15.118 18.764 22.476 1.00 0.00 C ATOM 362 O ARG A 24 13.931 19.059 22.348 1.00 0.00 O ATOM 363 CB ARG A 24 15.899 17.421 24.489 1.00 0.00 C ATOM 364 CG ARG A 24 15.502 16.122 25.209 1.00 0.00 C ATOM 365 CD ARG A 24 15.603 16.241 26.740 1.00 0.00 C ATOM 366 NE ARG A 24 14.877 15.132 27.407 1.00 0.00 N ATOM 367 CZ ARG A 24 15.369 13.985 27.846 1.00 0.00 C ATOM 368 NH1 ARG A 24 16.649 13.740 27.886 1.00 0.00 N ATOM 369 NH2 ARG A 24 14.581 13.033 28.254 1.00 0.00 N ATOM 0 H ARG A 24 17.553 17.106 22.518 1.00 0.00 H new ATOM 0 HA ARG A 24 14.687 16.680 22.915 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.971 17.585 24.595 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.399 18.268 24.959 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.481 15.856 24.935 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.145 15.311 24.868 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.650 16.228 27.041 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.190 17.197 27.062 1.00 0.00 H new ATOM 0 HE ARG A 24 13.876 15.271 27.544 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.314 14.447 27.571 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.986 12.842 28.232 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.570 13.166 28.238 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.975 12.154 28.590 1.00 0.00 H new ATOM 383 N THR A 25 16.087 19.642 22.226 1.00 0.00 N ATOM 384 CA THR A 25 15.893 20.996 21.678 1.00 0.00 C ATOM 385 C THR A 25 17.180 21.454 20.971 1.00 0.00 C ATOM 386 O THR A 25 18.266 21.430 21.552 1.00 0.00 O ATOM 387 CB THR A 25 15.383 21.979 22.737 1.00 0.00 C ATOM 388 OG1 THR A 25 15.064 23.193 22.106 1.00 0.00 O ATOM 389 CG2 THR A 25 16.329 22.267 23.899 1.00 0.00 C ATOM 0 H THR A 25 17.068 19.428 22.404 1.00 0.00 H new ATOM 0 HA THR A 25 15.103 20.971 20.928 1.00 0.00 H new ATOM 0 HB THR A 25 14.520 21.490 23.188 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.734 23.831 22.772 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.860 22.975 24.583 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.547 21.340 24.429 1.00 0.00 H new ATOM 0 HG23 THR A 25 17.257 22.692 23.516 1.00 0.00 H new ATOM 397 N ASN A 26 17.054 21.843 19.705 1.00 0.00 N ATOM 398 CA ASN A 26 18.154 22.258 18.830 1.00 0.00 C ATOM 399 C ASN A 26 18.421 23.777 18.718 1.00 0.00 C ATOM 400 O ASN A 26 19.579 24.191 18.642 1.00 0.00 O ATOM 401 CB ASN A 26 17.897 21.635 17.431 1.00 0.00 C ATOM 402 CG ASN A 26 16.567 21.989 16.775 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.669 22.563 17.371 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.394 21.637 15.525 1.00 0.00 N ATOM 0 H ASN A 26 16.147 21.880 19.239 1.00 0.00 H new ATOM 0 HA ASN A 26 19.070 21.891 19.294 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.702 21.944 16.764 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.957 20.550 17.522 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.513 21.843 15.055 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.141 21.157 15.022 1.00 0.00 H new ATOM 411 N THR A 27 17.386 24.625 18.706 1.00 0.00 N ATOM 412 CA THR A 27 17.523 26.091 18.556 1.00 0.00 C ATOM 413 C THR A 27 17.650 26.857 19.875 1.00 0.00 C ATOM 414 O THR A 27 16.889 26.608 20.802 1.00 0.00 O ATOM 415 CB THR A 27 16.300 26.667 17.821 1.00 0.00 C ATOM 416 OG1 THR A 27 15.125 26.330 18.525 1.00 0.00 O ATOM 417 CG2 THR A 27 16.171 26.148 16.389 1.00 0.00 C ATOM 0 H THR A 27 16.418 24.317 18.801 1.00 0.00 H new ATOM 0 HA THR A 27 18.449 26.224 17.997 1.00 0.00 H new ATOM 0 HB THR A 27 16.439 27.747 17.776 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.338 26.200 19.473 1.00 0.00 H new ATOM 0 HG21 THR A 27 15.291 26.588 15.920 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.060 26.422 15.821 1.00 0.00 H new ATOM 0 HG23 THR A 27 16.070 25.063 16.403 1.00 0.00 H new ATOM 425 N GLY A 28 18.551 27.848 19.939 1.00 0.00 N ATOM 426 CA GLY A 28 18.723 28.697 21.137 1.00 0.00 C ATOM 427 C GLY A 28 19.996 29.544 21.159 1.00 0.00 C ATOM 428 O GLY A 28 19.931 30.769 21.103 1.00 0.00 O ATOM 0 H GLY A 28 19.179 28.086 19.171 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.863 29.361 21.218 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.716 28.057 22.020 1.00 0.00 H new ATOM 432 N SER A 29 21.159 28.888 21.259 1.00 0.00 N ATOM 433 CA SER A 29 22.495 29.508 21.284 1.00 0.00 C ATOM 434 C SER A 29 23.441 28.760 20.339 1.00 0.00 C ATOM 435 O SER A 29 23.387 27.535 20.266 1.00 0.00 O ATOM 436 CB SER A 29 23.063 29.493 22.696 1.00 0.00 C ATOM 437 OG SER A 29 22.307 30.340 23.544 1.00 0.00 O ATOM 0 H SER A 29 21.199 27.871 21.328 1.00 0.00 H new ATOM 0 HA SER A 29 22.401 30.542 20.953 1.00 0.00 H new ATOM 0 HB2 SER A 29 23.054 28.476 23.087 1.00 0.00 H new ATOM 0 HB3 SER A 29 24.103 29.819 22.680 1.00 0.00 H new ATOM 0 HG SER A 29 22.684 30.318 24.448 1.00 0.00 H new ATOM 443 N GLY A 30 24.319 29.491 19.652 1.00 0.00 N ATOM 444 CA GLY A 30 25.272 28.957 18.682 1.00 0.00 C ATOM 445 C GLY A 30 26.591 29.733 18.648 1.00 0.00 C ATOM 446 O GLY A 30 26.940 30.421 19.608 1.00 0.00 O ATOM 0 H GLY A 30 24.388 30.503 19.760 1.00 0.00 H new ATOM 0 HA2 GLY A 30 25.477 27.913 18.920 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.821 28.975 17.690 1.00 0.00 H new ATOM 450 N THR A 31 27.365 29.555 17.574 1.00 0.00 N ATOM 451 CA THR A 31 28.640 30.264 17.389 1.00 0.00 C ATOM 452 C THR A 31 28.392 31.767 17.153 1.00 0.00 C ATOM 453 O THR A 31 27.488 32.085 16.370 1.00 0.00 O ATOM 454 CB THR A 31 29.496 29.639 16.276 1.00 0.00 C ATOM 455 OG1 THR A 31 30.750 30.273 16.266 1.00 0.00 O ATOM 456 CG2 THR A 31 28.925 29.737 14.860 1.00 0.00 C ATOM 0 H THR A 31 27.130 28.920 16.811 1.00 0.00 H new ATOM 0 HA THR A 31 29.216 30.159 18.308 1.00 0.00 H new ATOM 0 HB THR A 31 29.540 28.577 16.516 1.00 0.00 H new ATOM 0 HG1 THR A 31 31.308 29.883 15.561 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.611 29.264 14.157 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.960 29.231 14.821 1.00 0.00 H new ATOM 0 HG23 THR A 31 28.796 30.786 14.591 1.00 0.00 H new ATOM 464 N PRO A 32 29.155 32.707 17.762 1.00 0.00 N ATOM 465 CA PRO A 32 28.962 34.161 17.557 1.00 0.00 C ATOM 466 C PRO A 32 29.018 34.630 16.081 1.00 0.00 C ATOM 467 O PRO A 32 28.470 35.688 15.786 1.00 0.00 O ATOM 468 CB PRO A 32 30.064 34.816 18.418 1.00 0.00 C ATOM 469 CG PRO A 32 30.402 33.778 19.498 1.00 0.00 C ATOM 470 CD PRO A 32 30.221 32.455 18.747 1.00 0.00 C ATOM 0 HA PRO A 32 27.954 34.453 17.851 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.941 35.059 17.817 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.714 35.748 18.863 1.00 0.00 H new ATOM 0 HG2 PRO A 32 31.419 33.897 19.873 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.735 33.853 20.357 1.00 0.00 H new ATOM 0 HD2 PRO A 32 31.146 32.152 18.256 1.00 0.00 H new ATOM 0 HD3 PRO A 32 29.944 31.651 19.429 1.00 0.00 H new HETATM 478 N NH2 A 33 29.759 33.928 15.220 1.00 0.00 N TER 481 NH2 A 33