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 26 ASN : amide:sc= 0.851 K(o=1.9,f=-1.7) USER MOD Set 1.2: A 27 THR OG1 : rot -65:sc= 1.03 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 178:sc= 0.998 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.862 K(o=1.9,f=-3.2) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.23 X(o=2.4,f=2.1) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.624 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.59 USER MOD Single : A 1 CYS N :NH3+ 133:sc= 0.067 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 62:sc= 0.123 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= 0.73 (180deg=-0.192!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 21 THR OG1 : rot 5:sc= 0.169 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 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 42.917 29.753 26.773 1.00 0.00 N ATOM 2 CA CYS A 1 43.616 28.492 26.430 1.00 0.00 C ATOM 3 C CYS A 1 45.058 28.577 26.929 1.00 0.00 C ATOM 4 O CYS A 1 45.643 29.647 26.806 1.00 0.00 O ATOM 5 CB CYS A 1 43.578 28.220 24.911 1.00 0.00 C ATOM 6 SG CYS A 1 44.579 26.814 24.345 1.00 0.00 S ATOM 0 H1 CYS A 1 42.395 30.098 25.942 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.251 29.580 27.553 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.614 30.468 27.065 1.00 0.00 H new ATOM 0 HA CYS A 1 43.106 27.660 26.916 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.543 28.049 24.616 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.914 29.116 24.390 1.00 0.00 H new ATOM 11 N SER A 2 45.617 27.486 27.469 1.00 0.00 N ATOM 12 CA SER A 2 46.996 27.442 28.035 1.00 0.00 C ATOM 13 C SER A 2 47.832 26.297 27.442 1.00 0.00 C ATOM 14 O SER A 2 48.887 26.531 26.865 1.00 0.00 O ATOM 15 CB SER A 2 46.953 27.373 29.560 1.00 0.00 C ATOM 16 OG SER A 2 46.234 28.478 30.077 1.00 0.00 O ATOM 0 H SER A 2 45.129 26.593 27.532 1.00 0.00 H new ATOM 0 HA SER A 2 47.494 28.369 27.751 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.482 26.442 29.877 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.967 27.369 29.960 1.00 0.00 H new ATOM 0 HG SER A 2 46.210 28.424 31.055 1.00 0.00 H new ATOM 22 N ASN A 3 47.377 25.045 27.581 1.00 0.00 N ATOM 23 CA ASN A 3 48.026 23.863 27.038 1.00 0.00 C ATOM 24 C ASN A 3 47.139 23.332 25.896 1.00 0.00 C ATOM 25 O ASN A 3 45.983 22.988 26.152 1.00 0.00 O ATOM 26 CB ASN A 3 48.245 22.806 28.141 1.00 0.00 C ATOM 27 CG ASN A 3 48.630 21.474 27.521 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.498 21.385 26.663 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.914 20.425 27.845 1.00 0.00 N ATOM 0 H ASN A 3 46.521 24.829 28.091 1.00 0.00 H new ATOM 0 HA ASN A 3 49.015 24.106 26.648 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.028 23.138 28.823 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.336 22.692 28.731 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.080 19.532 27.382 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.191 20.502 28.561 1.00 0.00 H new ATOM 36 N LEU A 4 47.662 23.242 24.672 1.00 0.00 N ATOM 37 CA LEU A 4 46.901 22.811 23.497 1.00 0.00 C ATOM 38 C LEU A 4 46.136 21.472 23.657 1.00 0.00 C ATOM 39 O LEU A 4 44.969 21.445 23.283 1.00 0.00 O ATOM 40 CB LEU A 4 47.765 22.838 22.221 1.00 0.00 C ATOM 41 CG LEU A 4 46.914 22.897 20.927 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.208 24.248 20.754 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.799 22.678 19.703 1.00 0.00 C ATOM 0 H LEU A 4 48.635 23.468 24.466 1.00 0.00 H new ATOM 0 HA LEU A 4 46.111 23.554 23.393 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.429 23.702 22.254 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.397 21.950 22.196 1.00 0.00 H new ATOM 0 HG LEU A 4 46.163 22.112 21.017 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.625 24.239 19.833 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.545 24.423 21.601 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.952 25.043 20.705 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.189 22.722 18.801 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.563 23.454 19.663 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.278 21.701 19.770 1.00 0.00 H new ATOM 55 N SER A 5 46.725 20.408 24.216 1.00 0.00 N ATOM 56 CA SER A 5 45.967 19.157 24.398 1.00 0.00 C ATOM 57 C SER A 5 44.734 19.362 25.289 1.00 0.00 C ATOM 58 O SER A 5 43.642 18.924 24.933 1.00 0.00 O ATOM 59 CB SER A 5 46.836 17.972 24.880 1.00 0.00 C ATOM 60 OG SER A 5 47.411 18.186 26.151 1.00 0.00 O ATOM 0 H SER A 5 47.691 20.382 24.542 1.00 0.00 H new ATOM 0 HA SER A 5 45.614 18.878 23.405 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.224 17.070 24.912 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.630 17.793 24.155 1.00 0.00 H new ATOM 0 HG SER A 5 47.947 17.405 26.403 1.00 0.00 H new ATOM 66 N THR A 6 44.866 20.101 26.395 1.00 0.00 N ATOM 67 CA THR A 6 43.749 20.433 27.295 1.00 0.00 C ATOM 68 C THR A 6 42.707 21.277 26.554 1.00 0.00 C ATOM 69 O THR A 6 41.508 21.075 26.729 1.00 0.00 O ATOM 70 CB THR A 6 44.243 21.158 28.560 1.00 0.00 C ATOM 71 OG1 THR A 6 45.321 20.454 29.139 1.00 0.00 O ATOM 72 CG2 THR A 6 43.161 21.253 29.634 1.00 0.00 C ATOM 0 H THR A 6 45.759 20.491 26.697 1.00 0.00 H new ATOM 0 HA THR A 6 43.282 19.501 27.615 1.00 0.00 H new ATOM 0 HB THR A 6 44.536 22.158 28.239 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.627 20.926 29.941 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.558 21.772 30.506 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.306 21.804 29.242 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.845 20.250 29.922 1.00 0.00 H new ATOM 80 N CYS A 7 43.141 22.214 25.698 1.00 0.00 N ATOM 81 CA CYS A 7 42.230 23.042 24.892 1.00 0.00 C ATOM 82 C CYS A 7 41.444 22.167 23.900 1.00 0.00 C ATOM 83 O CYS A 7 40.244 22.370 23.739 1.00 0.00 O ATOM 84 CB CYS A 7 43.001 24.184 24.229 1.00 0.00 C ATOM 85 SG CYS A 7 43.881 25.242 25.424 1.00 0.00 S ATOM 0 H CYS A 7 44.128 22.419 25.545 1.00 0.00 H new ATOM 0 HA CYS A 7 41.486 23.509 25.537 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.720 23.767 23.524 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.307 24.796 23.653 1.00 0.00 H new ATOM 90 N VAL A 8 42.103 21.165 23.271 1.00 0.00 N ATOM 91 CA VAL A 8 41.463 20.208 22.331 1.00 0.00 C ATOM 92 C VAL A 8 40.429 19.390 23.125 1.00 0.00 C ATOM 93 O VAL A 8 39.320 19.200 22.646 1.00 0.00 O ATOM 94 CB VAL A 8 42.451 19.326 21.595 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.762 18.223 20.782 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.271 20.156 20.608 1.00 0.00 C ATOM 0 H VAL A 8 43.100 20.995 23.401 1.00 0.00 H new ATOM 0 HA VAL A 8 40.971 20.771 21.538 1.00 0.00 H new ATOM 0 HB VAL A 8 43.079 18.874 22.363 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.515 17.620 20.275 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.179 17.589 21.450 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.101 18.675 20.043 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.976 19.509 20.087 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.604 20.624 19.884 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.818 20.928 21.149 1.00 0.00 H new ATOM 106 N LEU A 9 40.744 18.944 24.355 1.00 0.00 N ATOM 107 CA LEU A 9 39.786 18.171 25.201 1.00 0.00 C ATOM 108 C LEU A 9 38.555 19.077 25.478 1.00 0.00 C ATOM 109 O LEU A 9 37.429 18.614 25.300 1.00 0.00 O ATOM 110 CB LEU A 9 40.442 17.708 26.500 1.00 0.00 C ATOM 111 CG LEU A 9 41.517 16.621 26.313 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.203 16.336 27.650 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.937 15.303 25.785 1.00 0.00 C ATOM 0 H LEU A 9 41.651 19.100 24.794 1.00 0.00 H new ATOM 0 HA LEU A 9 39.471 17.268 24.678 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.894 18.569 26.992 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.669 17.328 27.168 1.00 0.00 H new ATOM 0 HG LEU A 9 42.225 17.004 25.578 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.963 15.566 27.512 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.673 17.248 28.020 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.463 15.991 28.372 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.738 14.572 25.672 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.196 14.923 26.489 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.464 15.475 24.818 1.00 0.00 H new ATOM 125 N GLY A 10 38.759 20.374 25.790 1.00 0.00 N ATOM 126 CA GLY A 10 37.668 21.305 26.006 1.00 0.00 C ATOM 127 C GLY A 10 36.797 21.452 24.724 1.00 0.00 C ATOM 128 O GLY A 10 35.568 21.526 24.795 1.00 0.00 O ATOM 0 H GLY A 10 39.685 20.789 25.895 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.048 20.959 26.833 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.067 22.278 26.292 1.00 0.00 H new ATOM 132 N LYS A 11 37.431 21.476 23.542 1.00 0.00 N ATOM 133 CA LYS A 11 36.739 21.538 22.245 1.00 0.00 C ATOM 134 C LYS A 11 35.899 20.282 22.040 1.00 0.00 C ATOM 135 O LYS A 11 34.742 20.385 21.650 1.00 0.00 O ATOM 136 CB LYS A 11 37.749 21.772 21.103 1.00 0.00 C ATOM 137 CG LYS A 11 38.254 23.222 21.044 1.00 0.00 C ATOM 138 CD LYS A 11 37.193 24.096 20.371 1.00 0.00 C ATOM 139 CE LYS A 11 37.468 25.584 20.574 1.00 0.00 C ATOM 140 NZ LYS A 11 36.252 26.342 20.209 1.00 0.00 N ATOM 0 H LYS A 11 38.447 21.453 23.458 1.00 0.00 H new ATOM 0 HA LYS A 11 36.056 22.387 22.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.598 21.101 21.232 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.282 21.516 20.152 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.461 23.589 22.049 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.190 23.272 20.488 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.164 23.875 19.304 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.211 23.850 20.775 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.739 25.781 21.611 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.310 25.901 19.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.412 27.356 20.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.034 26.185 19.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.453 26.018 20.791 1.00 0.00 H new ATOM 154 N LEU A 12 36.461 19.102 22.350 1.00 0.00 N ATOM 155 CA LEU A 12 35.740 17.822 22.264 1.00 0.00 C ATOM 156 C LEU A 12 34.523 17.861 23.220 1.00 0.00 C ATOM 157 O LEU A 12 33.449 17.372 22.870 1.00 0.00 O ATOM 158 CB LEU A 12 36.688 16.646 22.515 1.00 0.00 C ATOM 159 CG LEU A 12 37.733 16.436 21.403 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.771 15.425 21.864 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.111 15.922 20.108 1.00 0.00 C ATOM 0 H LEU A 12 37.426 19.009 22.667 1.00 0.00 H new ATOM 0 HA LEU A 12 35.353 17.670 21.257 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.206 16.805 23.461 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.100 15.735 22.623 1.00 0.00 H new ATOM 0 HG LEU A 12 38.186 17.407 21.205 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.510 15.277 21.076 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.266 15.796 22.761 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.282 14.476 22.085 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.890 15.791 19.357 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.622 14.966 20.294 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.376 16.641 19.747 1.00 0.00 H new ATOM 173 N SER A 13 34.653 18.502 24.391 1.00 0.00 N ATOM 174 CA SER A 13 33.554 18.623 25.365 1.00 0.00 C ATOM 175 C SER A 13 32.408 19.416 24.694 1.00 0.00 C ATOM 176 O SER A 13 31.255 19.050 24.858 1.00 0.00 O ATOM 177 CB SER A 13 33.960 19.280 26.680 1.00 0.00 C ATOM 178 OG SER A 13 34.983 18.550 27.331 1.00 0.00 O ATOM 0 H SER A 13 35.519 18.950 24.690 1.00 0.00 H new ATOM 0 HA SER A 13 33.237 17.616 25.637 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.303 20.297 26.489 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.091 19.354 27.334 1.00 0.00 H new ATOM 0 HG SER A 13 35.785 18.537 26.767 1.00 0.00 H new ATOM 184 N GLN A 14 32.715 20.481 23.928 1.00 0.00 N ATOM 185 CA GLN A 14 31.690 21.276 23.223 1.00 0.00 C ATOM 186 C GLN A 14 30.949 20.374 22.208 1.00 0.00 C ATOM 187 O GLN A 14 29.721 20.336 22.188 1.00 0.00 O ATOM 188 CB GLN A 14 32.265 22.475 22.436 1.00 0.00 C ATOM 189 CG GLN A 14 33.006 23.555 23.241 1.00 0.00 C ATOM 190 CD GLN A 14 33.235 24.811 22.386 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.336 25.191 22.001 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.186 25.525 22.031 1.00 0.00 N ATOM 0 H GLN A 14 33.669 20.812 23.781 1.00 0.00 H new ATOM 0 HA GLN A 14 31.029 21.665 23.997 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.950 22.087 21.682 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.444 22.955 21.904 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.429 23.814 24.128 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.963 23.165 23.586 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.252 25.243 22.330 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.308 26.359 21.457 1.00 0.00 H new ATOM 201 N GLU A 15 31.707 19.639 21.387 1.00 0.00 N ATOM 202 CA GLU A 15 31.173 18.722 20.366 1.00 0.00 C ATOM 203 C GLU A 15 30.307 17.593 20.955 1.00 0.00 C ATOM 204 O GLU A 15 29.305 17.201 20.354 1.00 0.00 O ATOM 205 CB GLU A 15 32.328 18.124 19.537 1.00 0.00 C ATOM 206 CG GLU A 15 33.047 19.152 18.662 1.00 0.00 C ATOM 207 CD GLU A 15 32.092 19.787 17.649 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.791 19.165 16.605 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.535 20.871 17.935 1.00 0.00 O ATOM 0 H GLU A 15 32.726 19.663 21.411 1.00 0.00 H new ATOM 0 HA GLU A 15 30.520 19.315 19.726 1.00 0.00 H new ATOM 0 HB2 GLU A 15 33.050 17.665 20.213 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.936 17.329 18.902 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.481 19.929 19.292 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.871 18.671 18.136 1.00 0.00 H new ATOM 216 N LEU A 16 30.658 17.074 22.139 1.00 0.00 N ATOM 217 CA LEU A 16 29.907 16.048 22.845 1.00 0.00 C ATOM 218 C LEU A 16 28.630 16.643 23.454 1.00 0.00 C ATOM 219 O LEU A 16 27.524 16.193 23.148 1.00 0.00 O ATOM 220 CB LEU A 16 30.763 15.435 23.961 1.00 0.00 C ATOM 221 CG LEU A 16 31.790 14.414 23.464 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.883 14.187 24.514 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.126 13.061 23.180 1.00 0.00 C ATOM 0 H LEU A 16 31.496 17.370 22.639 1.00 0.00 H new ATOM 0 HA LEU A 16 29.636 15.271 22.130 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.285 16.235 24.486 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.107 14.953 24.686 1.00 0.00 H new ATOM 0 HG LEU A 16 32.223 14.817 22.549 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.602 13.458 24.139 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.394 15.128 24.717 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.432 13.813 25.433 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.877 12.354 22.828 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.669 12.681 24.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.359 13.185 22.416 1.00 0.00 H new ATOM 235 N HIS A 17 28.788 17.707 24.243 1.00 0.00 N ATOM 236 CA HIS A 17 27.694 18.439 24.891 1.00 0.00 C ATOM 237 C HIS A 17 26.581 18.872 23.955 1.00 0.00 C ATOM 238 O HIS A 17 25.417 18.559 24.222 1.00 0.00 O ATOM 239 CB HIS A 17 28.299 19.602 25.690 1.00 0.00 C ATOM 240 CG HIS A 17 27.391 20.244 26.704 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.403 19.623 27.443 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.500 21.532 27.157 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.924 20.530 28.312 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.570 21.695 28.183 1.00 0.00 N ATOM 0 H HIS A 17 29.707 18.096 24.456 1.00 0.00 H new ATOM 0 HA HIS A 17 27.183 17.755 25.568 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.189 19.240 26.205 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.627 20.368 24.988 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.182 22.284 26.787 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.127 20.344 29.017 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.412 22.541 28.731 1.00 0.00 H new ATOM 252 N LYS A 18 26.910 19.540 22.828 1.00 0.00 N ATOM 253 CA LYS A 18 25.932 20.017 21.839 1.00 0.00 C ATOM 254 C LYS A 18 25.078 18.876 21.276 1.00 0.00 C ATOM 255 O LYS A 18 23.867 19.022 21.186 1.00 0.00 O ATOM 256 CB LYS A 18 26.622 20.816 20.712 1.00 0.00 C ATOM 257 CG LYS A 18 27.280 19.962 19.612 1.00 0.00 C ATOM 258 CD LYS A 18 28.074 20.762 18.553 1.00 0.00 C ATOM 259 CE LYS A 18 28.459 19.804 17.412 1.00 0.00 C ATOM 260 NZ LYS A 18 29.326 20.453 16.403 1.00 0.00 N ATOM 0 H LYS A 18 27.874 19.763 22.581 1.00 0.00 H new ATOM 0 HA LYS A 18 25.253 20.693 22.359 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.884 21.471 20.249 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.383 21.457 21.156 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.952 19.244 20.083 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.504 19.388 19.106 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.472 21.586 18.170 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.967 21.200 18.999 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.974 18.937 17.826 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.554 19.436 16.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.803 19.724 15.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.746 21.052 15.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.038 21.039 16.883 1.00 0.00 H new ATOM 274 N LEU A 19 25.692 17.712 20.968 1.00 0.00 N ATOM 275 CA LEU A 19 24.998 16.514 20.459 1.00 0.00 C ATOM 276 C LEU A 19 24.124 15.811 21.520 1.00 0.00 C ATOM 277 O LEU A 19 23.065 15.279 21.179 1.00 0.00 O ATOM 278 CB LEU A 19 26.012 15.553 19.831 1.00 0.00 C ATOM 279 CG LEU A 19 26.749 16.111 18.593 1.00 0.00 C ATOM 280 CD1 LEU A 19 27.790 15.091 18.112 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.811 16.415 17.416 1.00 0.00 C ATOM 0 H LEU A 19 26.698 17.579 21.068 1.00 0.00 H new ATOM 0 HA LEU A 19 24.300 16.848 19.692 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.751 15.282 20.585 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.496 14.636 19.547 1.00 0.00 H new ATOM 0 HG LEU A 19 27.212 17.046 18.908 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.309 15.485 17.239 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.510 14.903 18.908 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.291 14.159 17.847 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.391 16.804 16.579 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.302 15.501 17.111 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.073 17.157 17.721 1.00 0.00 H new ATOM 293 N GLN A 20 24.520 15.868 22.791 1.00 0.00 N ATOM 294 CA GLN A 20 23.751 15.293 23.890 1.00 0.00 C ATOM 295 C GLN A 20 22.455 16.124 24.132 1.00 0.00 C ATOM 296 O GLN A 20 21.388 15.569 24.399 1.00 0.00 O ATOM 297 CB GLN A 20 24.603 15.257 25.183 1.00 0.00 C ATOM 298 CG GLN A 20 25.681 14.171 25.108 1.00 0.00 C ATOM 299 CD GLN A 20 26.603 14.218 26.323 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.228 15.220 26.640 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.733 13.139 27.062 1.00 0.00 N ATOM 0 H GLN A 20 25.387 16.317 23.087 1.00 0.00 H new ATOM 0 HA GLN A 20 23.474 14.273 23.623 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.072 16.228 25.339 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.957 15.073 26.042 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.209 13.191 25.045 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.268 14.301 24.199 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.223 12.290 26.819 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.344 13.151 27.878 1.00 0.00 H new ATOM 310 N THR A 21 22.521 17.460 24.009 1.00 0.00 N ATOM 311 CA THR A 21 21.356 18.339 24.196 1.00 0.00 C ATOM 312 C THR A 21 20.476 18.444 22.943 1.00 0.00 C ATOM 313 O THR A 21 19.271 18.630 23.085 1.00 0.00 O ATOM 314 CB THR A 21 21.771 19.761 24.620 1.00 0.00 C ATOM 315 OG1 THR A 21 22.702 20.322 23.727 1.00 0.00 O ATOM 316 CG2 THR A 21 22.423 19.757 26.002 1.00 0.00 C ATOM 0 H THR A 21 23.380 17.959 23.778 1.00 0.00 H new ATOM 0 HA THR A 21 20.776 17.870 24.991 1.00 0.00 H new ATOM 0 HB THR A 21 20.854 20.351 24.626 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.833 19.716 22.968 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.705 20.774 26.274 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.718 19.367 26.736 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.312 19.127 25.983 1.00 0.00 H new ATOM 324 N TYR A 22 21.038 18.261 21.741 1.00 0.00 N ATOM 325 CA TYR A 22 20.365 18.376 20.433 1.00 0.00 C ATOM 326 C TYR A 22 18.936 17.799 20.312 1.00 0.00 C ATOM 327 O TYR A 22 18.054 18.526 19.845 1.00 0.00 O ATOM 328 CB TYR A 22 21.304 17.842 19.335 1.00 0.00 C ATOM 329 CG TYR A 22 20.932 18.161 17.898 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.232 19.436 17.378 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.413 17.164 17.047 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.034 19.713 16.013 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.204 17.441 15.679 1.00 0.00 C ATOM 334 CZ TYR A 22 20.530 18.714 15.155 1.00 0.00 C ATOM 335 OH TYR A 22 20.366 18.991 13.833 1.00 0.00 O ATOM 0 H TYR A 22 22.024 18.016 21.646 1.00 0.00 H new ATOM 0 HA TYR A 22 20.176 19.442 20.306 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.303 18.236 19.522 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.364 16.758 19.437 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.616 20.205 18.031 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.175 16.187 17.442 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.268 20.692 15.622 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.795 16.680 15.031 1.00 0.00 H new ATOM 0 HH TYR A 22 20.011 18.201 13.375 1.00 0.00 H new ATOM 345 N PRO A 23 18.637 16.566 20.770 1.00 0.00 N ATOM 346 CA PRO A 23 17.269 15.997 20.745 1.00 0.00 C ATOM 347 C PRO A 23 16.240 16.753 21.616 1.00 0.00 C ATOM 348 O PRO A 23 15.061 16.843 21.269 1.00 0.00 O ATOM 349 CB PRO A 23 17.397 14.580 21.227 1.00 0.00 C ATOM 350 CG PRO A 23 18.868 14.230 21.024 1.00 0.00 C ATOM 351 CD PRO A 23 19.552 15.563 21.305 1.00 0.00 C ATOM 0 HA PRO A 23 16.883 16.076 19.729 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.110 14.491 22.275 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.749 13.910 20.662 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.200 13.449 21.708 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.067 13.874 20.013 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.717 15.706 22.373 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.527 15.618 20.821 1.00 0.00 H new ATOM 359 N ARG A 24 16.671 17.347 22.733 1.00 0.00 N ATOM 360 CA ARG A 24 15.825 18.146 23.652 1.00 0.00 C ATOM 361 C ARG A 24 15.734 19.633 23.198 1.00 0.00 C ATOM 362 O ARG A 24 14.683 20.253 23.356 1.00 0.00 O ATOM 363 CB ARG A 24 16.380 18.019 25.085 1.00 0.00 C ATOM 364 CG ARG A 24 15.576 18.752 26.178 1.00 0.00 C ATOM 365 CD ARG A 24 14.132 18.244 26.337 1.00 0.00 C ATOM 366 NE ARG A 24 13.404 18.960 27.409 1.00 0.00 N ATOM 367 CZ ARG A 24 12.095 19.133 27.503 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.264 18.774 26.567 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.569 19.668 28.559 1.00 0.00 N ATOM 0 H ARG A 24 17.642 17.289 23.039 1.00 0.00 H new ATOM 0 HA ARG A 24 14.807 17.757 23.631 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.430 16.961 25.344 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.402 18.398 25.095 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.095 18.645 27.130 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.553 19.817 25.946 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.599 18.366 25.394 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.146 17.177 26.559 1.00 0.00 H new ATOM 0 HE ARG A 24 13.972 19.363 28.155 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.614 18.338 25.714 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.263 18.929 26.687 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.165 19.962 29.332 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.559 19.795 28.617 1.00 0.00 H new ATOM 383 N THR A 25 16.823 20.184 22.676 1.00 0.00 N ATOM 384 CA THR A 25 16.898 21.564 22.156 1.00 0.00 C ATOM 385 C THR A 25 18.065 21.688 21.161 1.00 0.00 C ATOM 386 O THR A 25 19.188 21.275 21.460 1.00 0.00 O ATOM 387 CB THR A 25 17.005 22.580 23.316 1.00 0.00 C ATOM 388 OG1 THR A 25 16.874 23.866 22.773 1.00 0.00 O ATOM 389 CG2 THR A 25 18.290 22.543 24.138 1.00 0.00 C ATOM 0 H THR A 25 17.706 19.680 22.596 1.00 0.00 H new ATOM 0 HA THR A 25 15.980 21.797 21.617 1.00 0.00 H new ATOM 0 HB THR A 25 16.214 22.306 24.014 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.937 24.532 23.490 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.244 23.301 24.919 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.402 21.559 24.593 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.143 22.742 23.489 1.00 0.00 H new ATOM 397 N ASN A 26 17.801 22.271 19.991 1.00 0.00 N ATOM 398 CA ASN A 26 18.783 22.446 18.904 1.00 0.00 C ATOM 399 C ASN A 26 18.997 23.890 18.447 1.00 0.00 C ATOM 400 O ASN A 26 20.079 24.206 17.967 1.00 0.00 O ATOM 401 CB ASN A 26 18.373 21.527 17.735 1.00 0.00 C ATOM 402 CG ASN A 26 16.971 21.805 17.208 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.643 22.891 16.753 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.074 20.853 17.301 1.00 0.00 N ATOM 0 H ASN A 26 16.880 22.645 19.761 1.00 0.00 H new ATOM 0 HA ASN A 26 19.759 22.163 19.298 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.089 21.646 16.922 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.431 20.489 18.062 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.116 21.023 16.995 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.334 19.942 17.679 1.00 0.00 H new ATOM 411 N THR A 27 18.009 24.778 18.598 1.00 0.00 N ATOM 412 CA THR A 27 18.057 26.186 18.175 1.00 0.00 C ATOM 413 C THR A 27 17.287 27.082 19.156 1.00 0.00 C ATOM 414 O THR A 27 16.369 26.632 19.840 1.00 0.00 O ATOM 415 CB THR A 27 17.497 26.363 16.734 1.00 0.00 C ATOM 416 OG1 THR A 27 16.273 25.683 16.550 1.00 0.00 O ATOM 417 CG2 THR A 27 18.459 25.864 15.653 1.00 0.00 C ATOM 0 H THR A 27 17.121 24.529 19.034 1.00 0.00 H new ATOM 0 HA THR A 27 19.104 26.490 18.175 1.00 0.00 H new ATOM 0 HB THR A 27 17.355 27.439 16.629 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.421 24.717 16.622 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.012 26.015 14.670 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.395 26.419 15.715 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.656 24.803 15.803 1.00 0.00 H new ATOM 425 N GLY A 28 17.650 28.368 19.226 1.00 0.00 N ATOM 426 CA GLY A 28 16.996 29.373 20.071 1.00 0.00 C ATOM 427 C GLY A 28 17.909 29.979 21.127 1.00 0.00 C ATOM 428 O GLY A 28 18.315 31.129 20.998 1.00 0.00 O ATOM 0 H GLY A 28 18.426 28.748 18.683 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.610 30.171 19.437 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.139 28.916 20.565 1.00 0.00 H new ATOM 432 N SER A 29 18.255 29.185 22.140 1.00 0.00 N ATOM 433 CA SER A 29 19.089 29.595 23.300 1.00 0.00 C ATOM 434 C SER A 29 20.509 29.024 23.263 1.00 0.00 C ATOM 435 O SER A 29 20.712 27.873 23.655 1.00 0.00 O ATOM 436 CB SER A 29 18.394 29.149 24.600 1.00 0.00 C ATOM 437 OG SER A 29 17.089 29.704 24.718 1.00 0.00 O ATOM 0 H SER A 29 17.961 28.209 22.190 1.00 0.00 H new ATOM 0 HA SER A 29 19.187 30.680 23.254 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.330 28.061 24.623 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.997 29.451 25.457 1.00 0.00 H new ATOM 0 HG SER A 29 16.678 29.398 25.553 1.00 0.00 H new ATOM 443 N GLY A 30 21.508 29.788 22.789 1.00 0.00 N ATOM 444 CA GLY A 30 22.901 29.338 22.718 1.00 0.00 C ATOM 445 C GLY A 30 23.765 29.990 21.620 1.00 0.00 C ATOM 446 O GLY A 30 23.358 30.958 20.980 1.00 0.00 O ATOM 0 H GLY A 30 21.367 30.738 22.444 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.372 29.525 23.683 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.906 28.259 22.564 1.00 0.00 H new ATOM 450 N THR A 31 25.016 29.535 21.495 1.00 0.00 N ATOM 451 CA THR A 31 26.004 30.062 20.537 1.00 0.00 C ATOM 452 C THR A 31 25.953 29.172 19.272 1.00 0.00 C ATOM 453 O THR A 31 26.091 27.956 19.416 1.00 0.00 O ATOM 454 CB THR A 31 27.418 30.171 21.142 1.00 0.00 C ATOM 455 OG1 THR A 31 28.267 30.847 20.249 1.00 0.00 O ATOM 456 CG2 THR A 31 28.099 28.858 21.530 1.00 0.00 C ATOM 0 H THR A 31 25.382 28.774 22.067 1.00 0.00 H new ATOM 0 HA THR A 31 25.750 31.088 20.269 1.00 0.00 H new ATOM 0 HB THR A 31 27.258 30.711 22.075 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.164 30.915 20.638 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.086 29.068 21.943 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.496 28.342 22.277 1.00 0.00 H new ATOM 0 HG23 THR A 31 28.202 28.227 20.647 1.00 0.00 H new ATOM 464 N PRO A 32 25.760 29.715 18.045 1.00 0.00 N ATOM 465 CA PRO A 32 25.656 28.937 16.795 1.00 0.00 C ATOM 466 C PRO A 32 26.870 28.028 16.446 1.00 0.00 C ATOM 467 O PRO A 32 26.760 27.066 15.693 1.00 0.00 O ATOM 468 CB PRO A 32 25.450 29.967 15.676 1.00 0.00 C ATOM 469 CG PRO A 32 24.853 31.176 16.388 1.00 0.00 C ATOM 470 CD PRO A 32 25.531 31.127 17.756 1.00 0.00 C ATOM 0 HA PRO A 32 24.834 28.232 16.917 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.391 30.217 15.187 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.780 29.588 14.904 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.071 32.105 15.861 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.769 31.103 16.470 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.470 31.680 17.745 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.901 31.584 18.519 1.00 0.00 H new HETATM 478 N NH2 A 33 28.057 28.342 16.940 1.00 0.00 N TER 481 NH2 A 33