USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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 17 HIS : no HE2:sc= 0.744 K(o=1.5,f=-4.9!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.712 K(o=1.5,f=-2) USER MOD Set 2.1: A 3 ASN : amide:sc= 0.939 X(o=1.8,f=1.6) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.142 USER MOD Set 2.3: A 6 THR OG1 : rot 176:sc= 0.705 USER MOD Single : A 1 CYS N :NH3+ 134:sc= 0.0898 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.101 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 62:sc= 1.22 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 84:sc= 1.04 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 153:sc= 0.946 USER MOD Single : A 26 ASN : amide:sc= -0.141 K(o=-0.14,f=-4!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 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 43.758 29.650 21.246 1.00 0.00 N ATOM 2 CA CYS A 1 44.110 28.367 21.899 1.00 0.00 C ATOM 3 C CYS A 1 45.398 28.561 22.695 1.00 0.00 C ATOM 4 O CYS A 1 46.246 29.312 22.232 1.00 0.00 O ATOM 5 CB CYS A 1 44.258 27.230 20.865 1.00 0.00 C ATOM 6 SG CYS A 1 45.069 25.712 21.456 1.00 0.00 S ATOM 0 H1 CYS A 1 43.501 29.475 20.253 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.952 30.082 21.741 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.573 30.294 21.285 1.00 0.00 H new ATOM 0 HA CYS A 1 43.306 28.073 22.574 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.265 26.968 20.498 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.822 27.611 20.014 1.00 0.00 H new ATOM 11 N SER A 2 45.541 27.899 23.851 1.00 0.00 N ATOM 12 CA SER A 2 46.730 27.917 24.721 1.00 0.00 C ATOM 13 C SER A 2 47.553 26.628 24.559 1.00 0.00 C ATOM 14 O SER A 2 48.533 26.627 23.826 1.00 0.00 O ATOM 15 CB SER A 2 46.307 28.171 26.178 1.00 0.00 C ATOM 16 OG SER A 2 45.253 27.297 26.567 1.00 0.00 O ATOM 0 H SER A 2 44.798 27.308 24.224 1.00 0.00 H new ATOM 0 HA SER A 2 47.384 28.736 24.421 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.163 28.029 26.838 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.985 29.206 26.291 1.00 0.00 H new ATOM 0 HG SER A 2 45.004 27.478 27.497 1.00 0.00 H new ATOM 22 N ASN A 3 47.156 25.518 25.193 1.00 0.00 N ATOM 23 CA ASN A 3 47.807 24.205 25.089 1.00 0.00 C ATOM 24 C ASN A 3 46.972 23.280 24.187 1.00 0.00 C ATOM 25 O ASN A 3 45.864 22.910 24.577 1.00 0.00 O ATOM 26 CB ASN A 3 47.992 23.602 26.495 1.00 0.00 C ATOM 27 CG ASN A 3 48.526 22.177 26.416 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.500 21.888 25.742 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.870 21.226 27.039 1.00 0.00 N ATOM 0 H ASN A 3 46.346 25.508 25.813 1.00 0.00 H new ATOM 0 HA ASN A 3 48.793 24.318 24.637 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.681 24.220 27.071 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.039 23.608 27.025 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.177 20.257 26.957 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.054 21.456 27.606 1.00 0.00 H new ATOM 36 N LEU A 4 47.493 22.888 23.018 1.00 0.00 N ATOM 37 CA LEU A 4 46.818 22.055 22.007 1.00 0.00 C ATOM 38 C LEU A 4 45.972 20.887 22.543 1.00 0.00 C ATOM 39 O LEU A 4 44.776 20.847 22.258 1.00 0.00 O ATOM 40 CB LEU A 4 47.820 21.587 20.928 1.00 0.00 C ATOM 41 CG LEU A 4 47.629 22.301 19.578 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.764 21.933 18.626 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.310 21.910 18.902 1.00 0.00 C ATOM 0 H LEU A 4 48.437 23.152 22.736 1.00 0.00 H new ATOM 0 HA LEU A 4 46.076 22.717 21.559 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.836 21.761 21.284 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.713 20.512 20.782 1.00 0.00 H new ATOM 0 HG LEU A 4 47.621 23.371 19.787 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.620 22.443 17.674 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.716 22.237 19.060 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.767 20.855 18.463 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.217 22.438 17.953 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.298 20.835 18.722 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.476 22.179 19.550 1.00 0.00 H new ATOM 55 N SER A 5 46.539 19.963 23.327 1.00 0.00 N ATOM 56 CA SER A 5 45.787 18.831 23.903 1.00 0.00 C ATOM 57 C SER A 5 44.572 19.294 24.717 1.00 0.00 C ATOM 58 O SER A 5 43.460 18.803 24.514 1.00 0.00 O ATOM 59 CB SER A 5 46.709 17.912 24.714 1.00 0.00 C ATOM 60 OG SER A 5 47.459 18.619 25.691 1.00 0.00 O ATOM 0 H SER A 5 47.527 19.974 23.582 1.00 0.00 H new ATOM 0 HA SER A 5 45.391 18.248 23.072 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.111 17.144 25.205 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.392 17.399 24.037 1.00 0.00 H new ATOM 0 HG SER A 5 48.029 17.992 26.182 1.00 0.00 H new ATOM 66 N THR A 6 44.746 20.285 25.595 1.00 0.00 N ATOM 67 CA THR A 6 43.660 20.874 26.401 1.00 0.00 C ATOM 68 C THR A 6 42.651 21.599 25.502 1.00 0.00 C ATOM 69 O THR A 6 41.455 21.561 25.780 1.00 0.00 O ATOM 70 CB THR A 6 44.206 21.824 27.477 1.00 0.00 C ATOM 71 OG1 THR A 6 45.254 21.203 28.192 1.00 0.00 O ATOM 72 CG2 THR A 6 43.158 22.190 28.529 1.00 0.00 C ATOM 0 H THR A 6 45.656 20.711 25.773 1.00 0.00 H new ATOM 0 HA THR A 6 43.148 20.058 26.911 1.00 0.00 H new ATOM 0 HB THR A 6 44.531 22.715 26.940 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.637 21.840 28.830 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.600 22.863 29.264 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.314 22.683 28.046 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.812 21.285 29.028 1.00 0.00 H new ATOM 80 N CYS A 7 43.089 22.266 24.426 1.00 0.00 N ATOM 81 CA CYS A 7 42.210 22.944 23.471 1.00 0.00 C ATOM 82 C CYS A 7 41.283 21.934 22.780 1.00 0.00 C ATOM 83 O CYS A 7 40.080 22.181 22.683 1.00 0.00 O ATOM 84 CB CYS A 7 43.020 23.723 22.426 1.00 0.00 C ATOM 85 SG CYS A 7 43.981 25.109 23.068 1.00 0.00 S ATOM 0 H CYS A 7 44.079 22.349 24.193 1.00 0.00 H new ATOM 0 HA CYS A 7 41.601 23.656 24.027 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.700 23.031 21.928 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.335 24.099 21.666 1.00 0.00 H new ATOM 90 N VAL A 8 41.826 20.809 22.295 1.00 0.00 N ATOM 91 CA VAL A 8 41.037 19.734 21.663 1.00 0.00 C ATOM 92 C VAL A 8 40.028 19.198 22.676 1.00 0.00 C ATOM 93 O VAL A 8 38.845 19.123 22.364 1.00 0.00 O ATOM 94 CB VAL A 8 41.932 18.620 21.083 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.108 17.439 20.547 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.767 19.156 19.912 1.00 0.00 C ATOM 0 H VAL A 8 42.827 20.615 22.328 1.00 0.00 H new ATOM 0 HA VAL A 8 40.496 20.145 20.811 1.00 0.00 H new ATOM 0 HB VAL A 8 42.569 18.283 21.901 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.779 16.678 20.148 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.515 17.012 21.356 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.444 17.788 19.756 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.392 18.356 19.515 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.103 19.520 19.128 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.400 19.973 20.260 1.00 0.00 H new ATOM 106 N LEU A 9 40.459 18.892 23.912 1.00 0.00 N ATOM 107 CA LEU A 9 39.592 18.416 25.006 1.00 0.00 C ATOM 108 C LEU A 9 38.441 19.410 25.274 1.00 0.00 C ATOM 109 O LEU A 9 37.283 19.005 25.411 1.00 0.00 O ATOM 110 CB LEU A 9 40.469 18.183 26.244 1.00 0.00 C ATOM 111 CG LEU A 9 39.738 17.640 27.480 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.214 16.220 27.259 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.711 17.617 28.659 1.00 0.00 C ATOM 0 H LEU A 9 41.439 18.970 24.185 1.00 0.00 H new ATOM 0 HA LEU A 9 39.114 17.476 24.731 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.264 17.486 25.978 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.947 19.125 26.511 1.00 0.00 H new ATOM 0 HG LEU A 9 38.887 18.292 27.677 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.704 15.876 28.159 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.516 16.216 26.422 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.049 15.554 27.038 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.202 17.233 29.543 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.558 16.974 28.419 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.068 18.628 28.856 1.00 0.00 H new ATOM 125 N GLY A 10 38.731 20.718 25.281 1.00 0.00 N ATOM 126 CA GLY A 10 37.751 21.795 25.454 1.00 0.00 C ATOM 127 C GLY A 10 36.752 21.839 24.296 1.00 0.00 C ATOM 128 O GLY A 10 35.542 21.818 24.533 1.00 0.00 O ATOM 0 H GLY A 10 39.683 21.065 25.163 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.215 21.653 26.392 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.269 22.751 25.525 1.00 0.00 H new ATOM 132 N LYS A 11 37.227 21.929 23.036 1.00 0.00 N ATOM 133 CA LYS A 11 36.378 21.967 21.834 1.00 0.00 C ATOM 134 C LYS A 11 35.509 20.699 21.769 1.00 0.00 C ATOM 135 O LYS A 11 34.324 20.793 21.454 1.00 0.00 O ATOM 136 CB LYS A 11 37.215 22.129 20.548 1.00 0.00 C ATOM 137 CG LYS A 11 37.929 23.484 20.386 1.00 0.00 C ATOM 138 CD LYS A 11 37.031 24.713 20.152 1.00 0.00 C ATOM 139 CE LYS A 11 36.250 24.744 18.823 1.00 0.00 C ATOM 140 NZ LYS A 11 37.111 24.900 17.616 1.00 0.00 N ATOM 0 H LYS A 11 38.224 21.978 22.826 1.00 0.00 H new ATOM 0 HA LYS A 11 35.729 22.840 21.903 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.965 21.338 20.521 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.561 21.978 19.689 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.526 23.664 21.280 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.623 23.405 19.550 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.315 24.775 20.971 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.653 25.607 20.204 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.675 23.822 18.730 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.533 25.565 18.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.515 24.912 16.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.641 25.792 17.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.778 24.104 17.560 1.00 0.00 H new ATOM 154 N LEU A 12 36.062 19.528 22.129 1.00 0.00 N ATOM 155 CA LEU A 12 35.342 18.246 22.184 1.00 0.00 C ATOM 156 C LEU A 12 34.231 18.330 23.229 1.00 0.00 C ATOM 157 O LEU A 12 33.103 17.961 22.929 1.00 0.00 O ATOM 158 CB LEU A 12 36.345 17.106 22.451 1.00 0.00 C ATOM 159 CG LEU A 12 35.762 15.680 22.374 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.892 14.684 22.104 1.00 0.00 C ATOM 161 CD2 LEU A 12 35.075 15.224 23.665 1.00 0.00 C ATOM 0 H LEU A 12 37.043 19.446 22.395 1.00 0.00 H new ATOM 0 HA LEU A 12 34.862 18.029 21.230 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.160 17.186 21.732 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.778 17.250 23.441 1.00 0.00 H new ATOM 0 HG LEU A 12 35.019 15.707 21.577 1.00 0.00 H new ATOM 0 HD11 LEU A 12 36.483 13.675 22.049 1.00 0.00 H new ATOM 0 HD12 LEU A 12 37.377 14.931 21.159 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.623 14.735 22.911 1.00 0.00 H new ATOM 0 HD21 LEU A 12 34.690 14.213 23.535 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.794 15.236 24.484 1.00 0.00 H new ATOM 0 HD23 LEU A 12 34.251 15.899 23.896 1.00 0.00 H new ATOM 173 N SER A 13 34.523 18.864 24.425 1.00 0.00 N ATOM 174 CA SER A 13 33.530 19.056 25.498 1.00 0.00 C ATOM 175 C SER A 13 32.380 19.961 25.021 1.00 0.00 C ATOM 176 O SER A 13 31.213 19.659 25.270 1.00 0.00 O ATOM 177 CB SER A 13 34.174 19.628 26.749 1.00 0.00 C ATOM 178 OG SER A 13 35.228 18.800 27.220 1.00 0.00 O ATOM 0 H SER A 13 35.460 19.177 24.678 1.00 0.00 H new ATOM 0 HA SER A 13 33.119 18.078 25.749 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.561 20.625 26.537 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.421 19.738 27.529 1.00 0.00 H new ATOM 0 HG SER A 13 35.930 18.744 26.538 1.00 0.00 H new ATOM 184 N GLN A 14 32.689 21.040 24.283 1.00 0.00 N ATOM 185 CA GLN A 14 31.671 21.947 23.731 1.00 0.00 C ATOM 186 C GLN A 14 30.818 21.199 22.670 1.00 0.00 C ATOM 187 O GLN A 14 29.593 21.306 22.706 1.00 0.00 O ATOM 188 CB GLN A 14 32.333 23.191 23.115 1.00 0.00 C ATOM 189 CG GLN A 14 32.914 24.131 24.182 1.00 0.00 C ATOM 190 CD GLN A 14 33.534 25.383 23.568 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.554 25.348 22.897 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.940 26.540 23.776 1.00 0.00 N ATOM 0 H GLN A 14 33.646 21.307 24.054 1.00 0.00 H new ATOM 0 HA GLN A 14 31.017 22.277 24.539 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.128 22.879 22.437 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.599 23.732 22.518 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.126 24.421 24.877 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.669 23.599 24.760 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.088 26.583 24.335 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.332 27.393 23.378 1.00 0.00 H new ATOM 201 N GLU A 15 31.454 20.444 21.763 1.00 0.00 N ATOM 202 CA GLU A 15 30.765 19.643 20.748 1.00 0.00 C ATOM 203 C GLU A 15 29.856 18.582 21.402 1.00 0.00 C ATOM 204 O GLU A 15 28.706 18.411 20.989 1.00 0.00 O ATOM 205 CB GLU A 15 31.769 19.047 19.739 1.00 0.00 C ATOM 206 CG GLU A 15 31.057 18.323 18.575 1.00 0.00 C ATOM 207 CD GLU A 15 31.914 18.146 17.308 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.562 19.135 16.883 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.852 17.042 16.714 1.00 0.00 O ATOM 0 H GLU A 15 32.470 20.373 21.715 1.00 0.00 H new ATOM 0 HA GLU A 15 30.107 20.296 20.175 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.398 19.843 19.340 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.428 18.347 20.253 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.734 17.340 18.919 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.158 18.881 18.314 1.00 0.00 H new ATOM 216 N LEU A 16 30.338 17.928 22.467 1.00 0.00 N ATOM 217 CA LEU A 16 29.611 16.933 23.255 1.00 0.00 C ATOM 218 C LEU A 16 28.378 17.573 23.908 1.00 0.00 C ATOM 219 O LEU A 16 27.289 17.009 23.813 1.00 0.00 O ATOM 220 CB LEU A 16 30.583 16.331 24.282 1.00 0.00 C ATOM 221 CG LEU A 16 30.003 15.206 25.151 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.662 13.966 24.323 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.035 14.812 26.206 1.00 0.00 C ATOM 0 H LEU A 16 31.284 18.087 22.814 1.00 0.00 H new ATOM 0 HA LEU A 16 29.239 16.128 22.622 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.454 15.946 23.752 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.935 17.129 24.936 1.00 0.00 H new ATOM 0 HG LEU A 16 29.087 15.577 25.611 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.255 13.194 24.975 1.00 0.00 H new ATOM 0 HD12 LEU A 16 28.924 14.227 23.564 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.564 13.593 23.838 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.632 14.013 26.829 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.944 14.465 25.714 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.266 15.676 26.829 1.00 0.00 H new ATOM 235 N HIS A 17 28.507 18.767 24.499 1.00 0.00 N ATOM 236 CA HIS A 17 27.369 19.474 25.102 1.00 0.00 C ATOM 237 C HIS A 17 26.300 19.828 24.053 1.00 0.00 C ATOM 238 O HIS A 17 25.130 19.527 24.296 1.00 0.00 O ATOM 239 CB HIS A 17 27.855 20.680 25.915 1.00 0.00 C ATOM 240 CG HIS A 17 28.495 20.303 27.233 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.119 19.267 28.067 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.524 20.969 27.847 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.911 19.310 29.153 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.777 20.331 29.067 1.00 0.00 N ATOM 0 H HIS A 17 29.393 19.267 24.573 1.00 0.00 H new ATOM 0 HA HIS A 17 26.873 18.805 25.805 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.574 21.243 25.320 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.011 21.342 26.107 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.375 18.592 27.891 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.046 21.831 27.459 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.857 18.618 29.980 1.00 0.00 H new ATOM 252 N LYS A 18 26.649 20.415 22.883 1.00 0.00 N ATOM 253 CA LYS A 18 25.629 20.701 21.843 1.00 0.00 C ATOM 254 C LYS A 18 24.982 19.399 21.338 1.00 0.00 C ATOM 255 O LYS A 18 23.817 19.415 20.945 1.00 0.00 O ATOM 256 CB LYS A 18 26.125 21.611 20.712 1.00 0.00 C ATOM 257 CG LYS A 18 27.359 21.130 19.931 1.00 0.00 C ATOM 258 CD LYS A 18 27.698 22.009 18.710 1.00 0.00 C ATOM 259 CE LYS A 18 29.073 21.605 18.165 1.00 0.00 C ATOM 260 NZ LYS A 18 29.331 22.074 16.787 1.00 0.00 N ATOM 0 H LYS A 18 27.599 20.693 22.639 1.00 0.00 H new ATOM 0 HA LYS A 18 24.849 21.290 22.325 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.308 21.751 20.005 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.351 22.589 21.136 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.218 21.108 20.602 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.190 20.107 19.596 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.938 21.889 17.938 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.701 23.061 18.994 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.845 22.001 18.824 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.159 20.519 18.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.277 21.764 16.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.616 21.676 16.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.281 23.112 16.759 1.00 0.00 H new ATOM 274 N LEU A 19 25.692 18.261 21.407 1.00 0.00 N ATOM 275 CA LEU A 19 25.172 16.941 21.004 1.00 0.00 C ATOM 276 C LEU A 19 24.183 16.408 22.068 1.00 0.00 C ATOM 277 O LEU A 19 23.225 15.737 21.706 1.00 0.00 O ATOM 278 CB LEU A 19 26.349 15.979 20.764 1.00 0.00 C ATOM 279 CG LEU A 19 25.955 14.596 20.217 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.399 14.669 18.793 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.184 13.688 20.206 1.00 0.00 C ATOM 0 H LEU A 19 26.653 18.230 21.747 1.00 0.00 H new ATOM 0 HA LEU A 19 24.617 17.028 20.070 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.044 16.445 20.065 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.885 15.843 21.703 1.00 0.00 H new ATOM 0 HG LEU A 19 25.175 14.202 20.868 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.136 13.667 18.453 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.511 15.301 18.781 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.153 15.091 18.129 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.908 12.707 19.819 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.954 14.126 19.571 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.568 13.583 21.221 1.00 0.00 H new ATOM 293 N GLN A 20 24.349 16.724 23.363 1.00 0.00 N ATOM 294 CA GLN A 20 23.430 16.311 24.440 1.00 0.00 C ATOM 295 C GLN A 20 22.062 17.020 24.313 1.00 0.00 C ATOM 296 O GLN A 20 21.013 16.409 24.561 1.00 0.00 O ATOM 297 CB GLN A 20 24.046 16.594 25.827 1.00 0.00 C ATOM 298 CG GLN A 20 25.186 15.636 26.196 1.00 0.00 C ATOM 299 CD GLN A 20 25.777 15.940 27.578 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.313 17.008 27.843 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.718 15.003 28.507 1.00 0.00 N ATOM 0 H GLN A 20 25.135 17.281 23.697 1.00 0.00 H new ATOM 0 HA GLN A 20 23.270 15.237 24.340 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.421 17.617 25.848 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.265 16.525 26.584 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.816 14.611 26.179 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.972 15.704 25.444 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.274 14.108 28.301 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.116 15.175 29.430 1.00 0.00 H new ATOM 310 N THR A 21 22.057 18.290 23.898 1.00 0.00 N ATOM 311 CA THR A 21 20.837 19.088 23.688 1.00 0.00 C ATOM 312 C THR A 21 20.262 18.989 22.284 1.00 0.00 C ATOM 313 O THR A 21 19.097 19.348 22.091 1.00 0.00 O ATOM 314 CB THR A 21 21.061 20.574 24.008 1.00 0.00 C ATOM 315 OG1 THR A 21 22.071 21.121 23.194 1.00 0.00 O ATOM 316 CG2 THR A 21 21.449 20.785 25.469 1.00 0.00 C ATOM 0 H THR A 21 22.913 18.805 23.694 1.00 0.00 H new ATOM 0 HA THR A 21 20.116 18.652 24.380 1.00 0.00 H new ATOM 0 HB THR A 21 20.115 21.079 23.812 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.687 21.391 22.334 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.599 21.848 25.656 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.654 20.412 26.114 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.372 20.246 25.682 1.00 0.00 H new ATOM 324 N TYR A 22 21.007 18.442 21.312 1.00 0.00 N ATOM 325 CA TYR A 22 20.687 18.286 19.876 1.00 0.00 C ATOM 326 C TYR A 22 19.190 18.277 19.502 1.00 0.00 C ATOM 327 O TYR A 22 18.746 19.286 18.959 1.00 0.00 O ATOM 328 CB TYR A 22 21.585 17.210 19.266 1.00 0.00 C ATOM 329 CG TYR A 22 21.311 16.747 17.845 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.206 17.672 16.786 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.273 15.364 17.559 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.054 17.217 15.457 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.118 14.905 16.234 1.00 0.00 C ATOM 334 CZ TYR A 22 21.021 15.834 15.178 1.00 0.00 C ATOM 335 OH TYR A 22 20.860 15.396 13.900 1.00 0.00 O ATOM 0 H TYR A 22 21.930 18.063 21.524 1.00 0.00 H new ATOM 0 HA TYR A 22 20.943 19.216 19.369 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.611 17.577 19.301 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.537 16.334 19.913 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.242 18.732 16.991 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.364 14.650 18.364 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.963 17.930 14.651 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.074 13.845 16.029 1.00 0.00 H new ATOM 0 HH TYR A 22 20.861 14.416 13.887 1.00 0.00 H new ATOM 345 N PRO A 23 18.368 17.251 19.828 1.00 0.00 N ATOM 346 CA PRO A 23 16.921 17.212 19.527 1.00 0.00 C ATOM 347 C PRO A 23 16.038 18.365 20.067 1.00 0.00 C ATOM 348 O PRO A 23 14.844 18.420 19.742 1.00 0.00 O ATOM 349 CB PRO A 23 16.411 15.879 20.068 1.00 0.00 C ATOM 350 CG PRO A 23 17.659 15.003 20.163 1.00 0.00 C ATOM 351 CD PRO A 23 18.773 15.997 20.438 1.00 0.00 C ATOM 0 HA PRO A 23 16.832 17.334 18.448 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.937 16.001 21.042 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.667 15.439 19.404 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.572 14.267 20.962 1.00 0.00 H new ATOM 0 HG3 PRO A 23 17.833 14.451 19.239 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.927 16.119 21.510 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.716 15.648 20.018 1.00 0.00 H new ATOM 359 N ARG A 24 16.585 19.261 20.904 1.00 0.00 N ATOM 360 CA ARG A 24 15.943 20.435 21.493 1.00 0.00 C ATOM 361 C ARG A 24 16.567 21.754 20.996 1.00 0.00 C ATOM 362 O ARG A 24 15.818 22.703 20.763 1.00 0.00 O ATOM 363 CB ARG A 24 15.952 20.357 23.043 1.00 0.00 C ATOM 364 CG ARG A 24 14.988 19.317 23.656 1.00 0.00 C ATOM 365 CD ARG A 24 15.518 17.872 23.766 1.00 0.00 C ATOM 366 NE ARG A 24 16.509 17.712 24.850 1.00 0.00 N ATOM 367 CZ ARG A 24 17.642 17.031 24.840 1.00 0.00 C ATOM 368 NH1 ARG A 24 17.990 16.232 23.871 1.00 0.00 N ATOM 369 NH2 ARG A 24 18.468 17.122 25.834 1.00 0.00 N ATOM 0 H ARG A 24 17.556 19.173 21.205 1.00 0.00 H new ATOM 0 HA ARG A 24 14.905 20.432 21.159 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.965 20.128 23.373 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.701 21.340 23.442 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.710 19.656 24.654 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.076 19.302 23.059 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.682 17.194 23.940 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.972 17.582 22.818 1.00 0.00 H new ATOM 0 HE ARG A 24 16.290 18.191 25.723 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.375 16.107 23.067 1.00 0.00 H new ATOM 0 HH12 ARG A 24 18.877 15.731 23.917 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.245 17.721 26.629 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.341 16.595 25.822 1.00 0.00 H new ATOM 383 N THR A 25 17.892 21.819 20.813 1.00 0.00 N ATOM 384 CA THR A 25 18.677 22.948 20.266 1.00 0.00 C ATOM 385 C THR A 25 20.145 22.533 20.070 1.00 0.00 C ATOM 386 O THR A 25 20.659 21.731 20.854 1.00 0.00 O ATOM 387 CB THR A 25 18.552 24.232 21.130 1.00 0.00 C ATOM 388 OG1 THR A 25 19.192 25.281 20.450 1.00 0.00 O ATOM 389 CG2 THR A 25 19.143 24.125 22.531 1.00 0.00 C ATOM 0 H THR A 25 18.492 21.032 21.059 1.00 0.00 H new ATOM 0 HA THR A 25 18.258 23.199 19.292 1.00 0.00 H new ATOM 0 HB THR A 25 17.485 24.405 21.270 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.784 26.134 20.706 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.007 25.070 23.056 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.638 23.330 23.079 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.207 23.898 22.461 1.00 0.00 H new ATOM 397 N ASN A 26 20.834 23.057 19.044 1.00 0.00 N ATOM 398 CA ASN A 26 22.224 22.668 18.710 1.00 0.00 C ATOM 399 C ASN A 26 23.174 23.739 18.123 1.00 0.00 C ATOM 400 O ASN A 26 24.319 23.825 18.562 1.00 0.00 O ATOM 401 CB ASN A 26 22.151 21.485 17.734 1.00 0.00 C ATOM 402 CG ASN A 26 21.512 21.799 16.381 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.693 22.693 16.240 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.864 21.075 15.346 1.00 0.00 N ATOM 0 H ASN A 26 20.447 23.764 18.418 1.00 0.00 H new ATOM 0 HA ASN A 26 22.678 22.443 19.675 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.161 21.112 17.564 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.589 20.679 18.206 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.454 21.261 14.431 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.548 20.326 15.456 1.00 0.00 H new ATOM 411 N THR A 27 22.742 24.559 17.156 1.00 0.00 N ATOM 412 CA THR A 27 23.606 25.556 16.494 1.00 0.00 C ATOM 413 C THR A 27 23.212 27.040 16.633 1.00 0.00 C ATOM 414 O THR A 27 24.098 27.895 16.657 1.00 0.00 O ATOM 415 CB THR A 27 23.659 25.253 14.966 1.00 0.00 C ATOM 416 OG1 THR A 27 22.345 25.116 14.461 1.00 0.00 O ATOM 417 CG2 THR A 27 24.420 23.952 14.669 1.00 0.00 C ATOM 0 H THR A 27 21.783 24.553 16.807 1.00 0.00 H new ATOM 0 HA THR A 27 24.557 25.447 17.015 1.00 0.00 H new ATOM 0 HB THR A 27 24.178 26.084 14.489 1.00 0.00 H new ATOM 0 HG1 THR A 27 22.382 24.927 13.500 1.00 0.00 H new ATOM 0 HG21 THR A 27 24.434 23.776 13.593 1.00 0.00 H new ATOM 0 HG22 THR A 27 25.443 24.037 15.037 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.924 23.119 15.166 1.00 0.00 H new ATOM 425 N GLY A 28 21.920 27.346 16.762 1.00 0.00 N ATOM 426 CA GLY A 28 21.437 28.732 16.864 1.00 0.00 C ATOM 427 C GLY A 28 21.053 29.162 18.259 1.00 0.00 C ATOM 428 O GLY A 28 21.910 29.280 19.127 1.00 0.00 O ATOM 0 H GLY A 28 21.179 26.646 16.799 1.00 0.00 H new ATOM 0 HA2 GLY A 28 22.213 29.402 16.492 1.00 0.00 H new ATOM 0 HA3 GLY A 28 20.573 28.851 16.210 1.00 0.00 H new ATOM 432 N SER A 29 19.761 29.394 18.495 1.00 0.00 N ATOM 433 CA SER A 29 19.203 29.821 19.783 1.00 0.00 C ATOM 434 C SER A 29 19.219 28.707 20.835 1.00 0.00 C ATOM 435 O SER A 29 18.280 27.914 20.943 1.00 0.00 O ATOM 436 CB SER A 29 17.782 30.379 19.579 1.00 0.00 C ATOM 437 OG SER A 29 17.792 31.340 18.527 1.00 0.00 O ATOM 0 H SER A 29 19.049 29.287 17.772 1.00 0.00 H new ATOM 0 HA SER A 29 19.844 30.611 20.173 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.093 29.569 19.339 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.425 30.838 20.501 1.00 0.00 H new ATOM 0 HG SER A 29 16.887 31.693 18.397 1.00 0.00 H new ATOM 443 N GLY A 30 20.307 28.628 21.614 1.00 0.00 N ATOM 444 CA GLY A 30 20.529 27.598 22.636 1.00 0.00 C ATOM 445 C GLY A 30 21.601 27.964 23.664 1.00 0.00 C ATOM 446 O GLY A 30 22.786 27.860 23.376 1.00 0.00 O ATOM 0 H GLY A 30 21.075 29.296 21.548 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.590 27.409 23.157 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.814 26.668 22.144 1.00 0.00 H new ATOM 450 N THR A 31 21.193 28.405 24.862 1.00 0.00 N ATOM 451 CA THR A 31 22.096 28.743 25.972 1.00 0.00 C ATOM 452 C THR A 31 21.555 28.098 27.266 1.00 0.00 C ATOM 453 O THR A 31 20.531 28.553 27.768 1.00 0.00 O ATOM 454 CB THR A 31 22.353 30.258 26.089 1.00 0.00 C ATOM 455 OG1 THR A 31 23.226 30.543 27.160 1.00 0.00 O ATOM 456 CG2 THR A 31 21.128 31.162 26.248 1.00 0.00 C ATOM 0 H THR A 31 20.208 28.539 25.091 1.00 0.00 H new ATOM 0 HA THR A 31 23.084 28.328 25.775 1.00 0.00 H new ATOM 0 HB THR A 31 22.784 30.494 25.116 1.00 0.00 H new ATOM 0 HG1 THR A 31 23.375 31.510 27.212 1.00 0.00 H new ATOM 0 HG21 THR A 31 21.449 32.201 26.319 1.00 0.00 H new ATOM 0 HG22 THR A 31 20.473 31.043 25.385 1.00 0.00 H new ATOM 0 HG23 THR A 31 20.588 30.887 27.154 1.00 0.00 H new ATOM 464 N PRO A 32 22.169 27.017 27.801 1.00 0.00 N ATOM 465 CA PRO A 32 21.663 26.323 28.995 1.00 0.00 C ATOM 466 C PRO A 32 21.799 27.128 30.318 1.00 0.00 C ATOM 467 O PRO A 32 21.189 26.804 31.329 1.00 0.00 O ATOM 468 CB PRO A 32 22.456 25.010 29.042 1.00 0.00 C ATOM 469 CG PRO A 32 23.791 25.363 28.390 1.00 0.00 C ATOM 470 CD PRO A 32 23.382 26.368 27.310 1.00 0.00 C ATOM 0 HA PRO A 32 20.587 26.171 28.916 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.591 24.662 30.066 1.00 0.00 H new ATOM 0 HB3 PRO A 32 21.944 24.215 28.500 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.488 25.799 29.105 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.278 24.486 27.964 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.173 27.098 27.137 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.199 25.866 26.360 1.00 0.00 H new HETATM 478 N NH2 A 33 22.553 28.221 30.339 1.00 0.00 N TER 481 NH2 A 33