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= 0.974 K(o=2.2,f=-2.9) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 1.2 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 167:sc= 1.09 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.933 K(o=2,f=-3.2) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.871 X(o=1.6,f=1.2) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.00231 USER MOD Set 3.3: A 6 THR OG1 : rot 174:sc= 0.765 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.0123 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 18 LYS NZ :NH3+ -138:sc= 0.842 (180deg=-1.06!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 21 THR OG1 : rot 2:sc= 0.386 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=-0.00653 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 41.827 29.805 26.708 1.00 0.00 N ATOM 2 CA CYS A 1 42.555 28.531 26.449 1.00 0.00 C ATOM 3 C CYS A 1 43.993 28.689 26.911 1.00 0.00 C ATOM 4 O CYS A 1 44.623 29.673 26.541 1.00 0.00 O ATOM 5 CB CYS A 1 42.488 28.101 24.983 1.00 0.00 C ATOM 6 SG CYS A 1 43.508 26.651 24.579 1.00 0.00 S ATOM 0 H1 CYS A 1 41.204 30.019 25.903 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.255 29.709 27.572 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.512 30.578 26.831 1.00 0.00 H new ATOM 0 HA CYS A 1 42.068 27.735 27.013 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.451 27.883 24.728 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.802 28.937 24.357 1.00 0.00 H new ATOM 11 N SER A 2 44.513 27.726 27.692 1.00 0.00 N ATOM 12 CA SER A 2 45.890 27.764 28.239 1.00 0.00 C ATOM 13 C SER A 2 46.768 26.543 27.961 1.00 0.00 C ATOM 14 O SER A 2 47.983 26.616 28.137 1.00 0.00 O ATOM 15 CB SER A 2 45.822 28.013 29.765 1.00 0.00 C ATOM 16 OG SER A 2 44.982 29.120 30.024 1.00 0.00 O ATOM 0 H SER A 2 43.991 26.893 27.966 1.00 0.00 H new ATOM 0 HA SER A 2 46.380 28.578 27.705 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.441 27.127 30.272 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.821 28.201 30.159 1.00 0.00 H new ATOM 0 HG SER A 2 44.937 29.277 30.990 1.00 0.00 H new ATOM 22 N ASN A 3 46.200 25.426 27.489 1.00 0.00 N ATOM 23 CA ASN A 3 46.926 24.197 27.137 1.00 0.00 C ATOM 24 C ASN A 3 46.246 23.531 25.936 1.00 0.00 C ATOM 25 O ASN A 3 45.087 23.124 26.032 1.00 0.00 O ATOM 26 CB ASN A 3 47.025 23.235 28.335 1.00 0.00 C ATOM 27 CG ASN A 3 47.820 22.002 27.921 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.870 22.107 27.310 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.309 20.813 28.139 1.00 0.00 N ATOM 0 H ASN A 3 45.194 25.349 27.337 1.00 0.00 H new ATOM 0 HA ASN A 3 47.948 24.459 26.863 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.510 23.730 29.176 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.028 22.945 28.668 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.790 19.981 27.798 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.431 20.721 28.650 1.00 0.00 H new ATOM 36 N LEU A 4 46.959 23.426 24.804 1.00 0.00 N ATOM 37 CA LEU A 4 46.486 22.880 23.529 1.00 0.00 C ATOM 38 C LEU A 4 45.697 21.568 23.644 1.00 0.00 C ATOM 39 O LEU A 4 44.528 21.543 23.256 1.00 0.00 O ATOM 40 CB LEU A 4 47.648 22.777 22.522 1.00 0.00 C ATOM 41 CG LEU A 4 48.434 24.078 22.272 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.518 23.825 21.226 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.554 25.226 21.774 1.00 0.00 C ATOM 0 H LEU A 4 47.929 23.736 24.754 1.00 0.00 H new ATOM 0 HA LEU A 4 45.754 23.593 23.150 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.344 22.016 22.875 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.249 22.427 21.570 1.00 0.00 H new ATOM 0 HG LEU A 4 48.859 24.372 23.232 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.074 24.745 21.049 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.198 23.053 21.586 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.056 23.496 20.295 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.168 26.113 21.617 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.081 24.941 20.834 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.785 25.443 22.515 1.00 0.00 H new ATOM 55 N SER A 5 46.298 20.476 24.149 1.00 0.00 N ATOM 56 CA SER A 5 45.620 19.170 24.273 1.00 0.00 C ATOM 57 C SER A 5 44.314 19.283 25.069 1.00 0.00 C ATOM 58 O SER A 5 43.262 18.862 24.588 1.00 0.00 O ATOM 59 CB SER A 5 46.535 18.090 24.876 1.00 0.00 C ATOM 60 OG SER A 5 47.020 18.442 26.161 1.00 0.00 O ATOM 0 H SER A 5 47.262 20.472 24.482 1.00 0.00 H new ATOM 0 HA SER A 5 45.372 18.856 23.259 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.986 17.151 24.944 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.379 17.919 24.207 1.00 0.00 H new ATOM 0 HG SER A 5 47.594 17.725 26.502 1.00 0.00 H new ATOM 66 N THR A 6 44.346 19.921 26.243 1.00 0.00 N ATOM 67 CA THR A 6 43.167 20.161 27.092 1.00 0.00 C ATOM 68 C THR A 6 42.061 20.910 26.344 1.00 0.00 C ATOM 69 O THR A 6 40.893 20.546 26.465 1.00 0.00 O ATOM 70 CB THR A 6 43.552 20.921 28.371 1.00 0.00 C ATOM 71 OG1 THR A 6 44.631 20.290 29.018 1.00 0.00 O ATOM 72 CG2 THR A 6 42.427 20.966 29.401 1.00 0.00 C ATOM 0 H THR A 6 45.208 20.294 26.641 1.00 0.00 H new ATOM 0 HA THR A 6 42.775 19.183 27.370 1.00 0.00 H new ATOM 0 HB THR A 6 43.796 21.929 28.037 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.925 20.839 29.775 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.761 21.516 30.281 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.559 21.464 28.970 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.157 19.950 29.689 1.00 0.00 H new ATOM 80 N CYS A 7 42.396 21.935 25.552 1.00 0.00 N ATOM 81 CA CYS A 7 41.408 22.676 24.757 1.00 0.00 C ATOM 82 C CYS A 7 40.791 21.795 23.648 1.00 0.00 C ATOM 83 O CYS A 7 39.578 21.852 23.448 1.00 0.00 O ATOM 84 CB CYS A 7 42.032 23.978 24.229 1.00 0.00 C ATOM 85 SG CYS A 7 42.634 25.087 25.552 1.00 0.00 S ATOM 0 H CYS A 7 43.352 22.273 25.444 1.00 0.00 H new ATOM 0 HA CYS A 7 40.572 22.957 25.397 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.862 23.731 23.567 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.293 24.509 23.629 1.00 0.00 H new ATOM 90 N VAL A 8 41.583 20.955 22.955 1.00 0.00 N ATOM 91 CA VAL A 8 41.062 20.032 21.915 1.00 0.00 C ATOM 92 C VAL A 8 40.136 19.000 22.560 1.00 0.00 C ATOM 93 O VAL A 8 39.038 18.771 22.056 1.00 0.00 O ATOM 94 CB VAL A 8 42.193 19.333 21.133 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.652 18.300 20.132 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.002 20.351 20.320 1.00 0.00 C ATOM 0 H VAL A 8 42.592 20.893 23.094 1.00 0.00 H new ATOM 0 HA VAL A 8 40.501 20.626 21.194 1.00 0.00 H new ATOM 0 HB VAL A 8 42.812 18.839 21.882 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.484 17.834 19.605 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.087 17.536 20.667 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.000 18.797 19.413 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.794 19.836 19.777 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.345 20.856 19.612 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.443 21.086 20.993 1.00 0.00 H new ATOM 106 N LEU A 9 40.542 18.409 23.691 1.00 0.00 N ATOM 107 CA LEU A 9 39.720 17.452 24.448 1.00 0.00 C ATOM 108 C LEU A 9 38.425 18.136 24.905 1.00 0.00 C ATOM 109 O LEU A 9 37.346 17.568 24.747 1.00 0.00 O ATOM 110 CB LEU A 9 40.517 16.900 25.639 1.00 0.00 C ATOM 111 CG LEU A 9 41.724 16.025 25.253 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.579 15.755 26.492 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.305 14.680 24.651 1.00 0.00 C ATOM 0 H LEU A 9 41.456 18.582 24.110 1.00 0.00 H new ATOM 0 HA LEU A 9 39.453 16.610 23.809 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.870 17.737 26.242 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.846 16.314 26.268 1.00 0.00 H new ATOM 0 HG LEU A 9 42.287 16.574 24.498 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.433 15.136 26.217 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.934 16.700 26.902 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.981 15.236 27.241 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.194 14.103 24.397 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.708 14.127 25.376 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.714 14.852 23.751 1.00 0.00 H new ATOM 125 N GLY A 10 38.521 19.386 25.384 1.00 0.00 N ATOM 126 CA GLY A 10 37.377 20.195 25.808 1.00 0.00 C ATOM 127 C GLY A 10 36.404 20.362 24.638 1.00 0.00 C ATOM 128 O GLY A 10 35.203 20.199 24.823 1.00 0.00 O ATOM 0 H GLY A 10 39.414 19.868 25.488 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.873 19.718 26.648 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.717 21.171 26.153 1.00 0.00 H new ATOM 132 N LYS A 11 36.914 20.651 23.430 1.00 0.00 N ATOM 133 CA LYS A 11 36.095 20.786 22.215 1.00 0.00 C ATOM 134 C LYS A 11 35.435 19.450 21.877 1.00 0.00 C ATOM 135 O LYS A 11 34.240 19.455 21.615 1.00 0.00 O ATOM 136 CB LYS A 11 36.907 21.348 21.041 1.00 0.00 C ATOM 137 CG LYS A 11 37.120 22.869 21.135 1.00 0.00 C ATOM 138 CD LYS A 11 35.801 23.633 20.941 1.00 0.00 C ATOM 139 CE LYS A 11 36.010 25.149 20.947 1.00 0.00 C ATOM 140 NZ LYS A 11 34.713 25.826 20.721 1.00 0.00 N ATOM 0 H LYS A 11 37.910 20.798 23.268 1.00 0.00 H new ATOM 0 HA LYS A 11 35.305 21.511 22.409 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.877 20.852 21.006 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.396 21.115 20.107 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.547 23.119 22.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.840 23.185 20.379 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.344 23.334 19.998 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.104 23.360 21.733 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.436 25.464 21.899 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.721 25.432 20.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.807 26.838 20.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.431 25.713 19.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.989 25.404 21.337 1.00 0.00 H new ATOM 154 N LEU A 12 36.150 18.323 21.918 1.00 0.00 N ATOM 155 CA LEU A 12 35.560 17.004 21.655 1.00 0.00 C ATOM 156 C LEU A 12 34.393 16.758 22.627 1.00 0.00 C ATOM 157 O LEU A 12 33.308 16.381 22.191 1.00 0.00 O ATOM 158 CB LEU A 12 36.640 15.908 21.744 1.00 0.00 C ATOM 159 CG LEU A 12 37.607 15.902 20.542 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.841 15.061 20.868 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.949 15.311 19.290 1.00 0.00 C ATOM 0 H LEU A 12 37.147 18.296 22.133 1.00 0.00 H new ATOM 0 HA LEU A 12 35.159 16.972 20.642 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.213 16.046 22.661 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.154 14.935 21.815 1.00 0.00 H new ATOM 0 HG LEU A 12 37.884 16.938 20.347 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.518 15.062 20.014 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.350 15.482 21.735 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.536 14.038 21.088 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.661 15.324 18.465 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.643 14.284 19.490 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.074 15.905 19.024 1.00 0.00 H new ATOM 173 N SER A 13 34.583 17.022 23.926 1.00 0.00 N ATOM 174 CA SER A 13 33.523 16.884 24.937 1.00 0.00 C ATOM 175 C SER A 13 32.365 17.855 24.672 1.00 0.00 C ATOM 176 O SER A 13 31.210 17.482 24.852 1.00 0.00 O ATOM 177 CB SER A 13 34.081 17.124 26.345 1.00 0.00 C ATOM 178 OG SER A 13 35.022 16.123 26.707 1.00 0.00 O ATOM 0 H SER A 13 35.475 17.337 24.307 1.00 0.00 H new ATOM 0 HA SER A 13 33.143 15.865 24.870 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.556 18.104 26.388 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.263 17.134 27.065 1.00 0.00 H new ATOM 0 HG SER A 13 35.361 16.304 27.608 1.00 0.00 H new ATOM 184 N GLN A 14 32.654 19.080 24.218 1.00 0.00 N ATOM 185 CA GLN A 14 31.678 20.120 23.872 1.00 0.00 C ATOM 186 C GLN A 14 30.798 19.650 22.698 1.00 0.00 C ATOM 187 O GLN A 14 29.576 19.729 22.796 1.00 0.00 O ATOM 188 CB GLN A 14 32.436 21.434 23.593 1.00 0.00 C ATOM 189 CG GLN A 14 31.590 22.698 23.384 1.00 0.00 C ATOM 190 CD GLN A 14 32.475 23.949 23.450 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.801 24.605 22.462 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.940 24.326 24.624 1.00 0.00 N ATOM 0 H GLN A 14 33.616 19.387 24.076 1.00 0.00 H new ATOM 0 HA GLN A 14 30.994 20.309 24.699 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.116 21.616 24.425 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.051 21.288 22.705 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.087 22.651 22.418 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.813 22.754 24.146 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.689 23.804 25.464 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.551 25.140 24.693 1.00 0.00 H new ATOM 201 N GLU A 15 31.388 19.117 21.619 1.00 0.00 N ATOM 202 CA GLU A 15 30.641 18.585 20.469 1.00 0.00 C ATOM 203 C GLU A 15 29.798 17.365 20.882 1.00 0.00 C ATOM 204 O GLU A 15 28.625 17.268 20.514 1.00 0.00 O ATOM 205 CB GLU A 15 31.573 18.255 19.295 1.00 0.00 C ATOM 206 CG GLU A 15 32.404 19.432 18.744 1.00 0.00 C ATOM 207 CD GLU A 15 31.617 20.744 18.640 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.596 20.786 17.918 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.956 21.748 19.310 1.00 0.00 O ATOM 0 H GLU A 15 32.400 19.042 21.518 1.00 0.00 H new ATOM 0 HA GLU A 15 29.958 19.362 20.126 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.258 17.468 19.610 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.972 17.848 18.482 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.270 19.587 19.388 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.784 19.167 17.757 1.00 0.00 H new ATOM 216 N LEU A 16 30.357 16.453 21.688 1.00 0.00 N ATOM 217 CA LEU A 16 29.626 15.281 22.185 1.00 0.00 C ATOM 218 C LEU A 16 28.447 15.738 23.082 1.00 0.00 C ATOM 219 O LEU A 16 27.348 15.194 22.971 1.00 0.00 O ATOM 220 CB LEU A 16 30.575 14.310 22.907 1.00 0.00 C ATOM 221 CG LEU A 16 31.554 13.578 21.966 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.584 12.799 22.785 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.853 12.580 21.038 1.00 0.00 C ATOM 0 H LEU A 16 31.323 16.506 22.012 1.00 0.00 H new ATOM 0 HA LEU A 16 29.205 14.733 21.342 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.147 14.863 23.652 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.982 13.570 23.445 1.00 0.00 H new ATOM 0 HG LEU A 16 32.025 14.350 21.358 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.271 12.285 22.112 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.143 13.489 23.417 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.073 12.067 23.410 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.592 12.096 20.400 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.340 11.826 21.635 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.128 13.107 20.418 1.00 0.00 H new ATOM 235 N HIS A 17 28.636 16.788 23.893 1.00 0.00 N ATOM 236 CA HIS A 17 27.565 17.327 24.732 1.00 0.00 C ATOM 237 C HIS A 17 26.474 17.965 23.854 1.00 0.00 C ATOM 238 O HIS A 17 25.293 17.841 24.178 1.00 0.00 O ATOM 239 CB HIS A 17 28.120 18.322 25.764 1.00 0.00 C ATOM 240 CG HIS A 17 27.125 18.628 26.857 1.00 0.00 C ATOM 241 ND1 HIS A 17 25.997 19.408 26.733 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.129 18.103 28.120 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.343 19.371 27.907 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.998 18.592 28.782 1.00 0.00 N ATOM 0 H HIS A 17 29.525 17.280 23.983 1.00 0.00 H new ATOM 0 HA HIS A 17 27.112 16.508 25.290 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.029 17.914 26.207 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.399 19.247 25.260 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.870 17.433 28.531 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.421 19.894 28.116 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.724 18.395 29.744 1.00 0.00 H new ATOM 252 N LYS A 18 26.825 18.595 22.716 1.00 0.00 N ATOM 253 CA LYS A 18 25.824 19.155 21.781 1.00 0.00 C ATOM 254 C LYS A 18 24.944 18.010 21.300 1.00 0.00 C ATOM 255 O LYS A 18 23.723 18.137 21.336 1.00 0.00 O ATOM 256 CB LYS A 18 26.448 19.870 20.575 1.00 0.00 C ATOM 257 CG LYS A 18 27.121 21.207 20.900 1.00 0.00 C ATOM 258 CD LYS A 18 27.846 21.728 19.653 1.00 0.00 C ATOM 259 CE LYS A 18 28.834 22.841 20.009 1.00 0.00 C ATOM 260 NZ LYS A 18 29.685 23.183 18.846 1.00 0.00 N ATOM 0 H LYS A 18 27.792 18.730 22.421 1.00 0.00 H new ATOM 0 HA LYS A 18 25.250 19.911 22.316 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.186 19.209 20.120 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.671 20.042 19.830 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.376 21.931 21.230 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.828 21.081 21.720 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.377 20.908 19.169 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.116 22.102 18.935 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.289 23.725 20.338 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.461 22.524 20.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.667 23.316 19.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.647 22.412 18.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.339 24.061 18.409 1.00 0.00 H new ATOM 274 N LEU A 19 25.551 16.882 20.902 1.00 0.00 N ATOM 275 CA LEU A 19 24.852 15.664 20.454 1.00 0.00 C ATOM 276 C LEU A 19 23.918 15.132 21.569 1.00 0.00 C ATOM 277 O LEU A 19 22.832 14.655 21.251 1.00 0.00 O ATOM 278 CB LEU A 19 25.869 14.621 19.958 1.00 0.00 C ATOM 279 CG LEU A 19 26.578 15.026 18.649 1.00 0.00 C ATOM 280 CD1 LEU A 19 27.854 14.205 18.448 1.00 0.00 C ATOM 281 CD2 LEU A 19 25.679 14.803 17.428 1.00 0.00 C ATOM 0 H LEU A 19 26.566 16.787 20.882 1.00 0.00 H new ATOM 0 HA LEU A 19 24.209 15.900 19.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.619 14.459 20.733 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.358 13.671 19.806 1.00 0.00 H new ATOM 0 HG LEU A 19 26.816 16.086 18.738 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.338 14.507 17.519 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.533 14.377 19.283 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.601 13.146 18.398 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.212 15.099 16.525 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.411 13.749 17.362 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.774 15.402 17.528 1.00 0.00 H new ATOM 293 N GLN A 20 24.292 15.255 22.851 1.00 0.00 N ATOM 294 CA GLN A 20 23.446 14.827 23.980 1.00 0.00 C ATOM 295 C GLN A 20 22.258 15.801 24.203 1.00 0.00 C ATOM 296 O GLN A 20 21.201 15.360 24.655 1.00 0.00 O ATOM 297 CB GLN A 20 24.278 14.719 25.273 1.00 0.00 C ATOM 298 CG GLN A 20 25.249 13.525 25.289 1.00 0.00 C ATOM 299 CD GLN A 20 26.131 13.543 26.539 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.035 14.351 26.678 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.929 12.669 27.503 1.00 0.00 N ATOM 0 H GLN A 20 25.187 15.653 23.136 1.00 0.00 H new ATOM 0 HA GLN A 20 23.043 13.846 23.729 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.847 15.639 25.406 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.601 14.636 26.124 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.684 12.594 25.253 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.876 13.552 24.398 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.182 11.980 27.418 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.520 12.681 28.334 1.00 0.00 H new ATOM 310 N THR A 21 22.395 17.093 23.857 1.00 0.00 N ATOM 311 CA THR A 21 21.327 18.110 24.004 1.00 0.00 C ATOM 312 C THR A 21 20.448 18.302 22.765 1.00 0.00 C ATOM 313 O THR A 21 19.285 18.677 22.922 1.00 0.00 O ATOM 314 CB THR A 21 21.882 19.480 24.437 1.00 0.00 C ATOM 315 OG1 THR A 21 22.911 19.977 23.598 1.00 0.00 O ATOM 316 CG2 THR A 21 22.447 19.424 25.857 1.00 0.00 C ATOM 0 H THR A 21 23.257 17.469 23.463 1.00 0.00 H new ATOM 0 HA THR A 21 20.693 17.699 24.789 1.00 0.00 H new ATOM 0 HB THR A 21 21.025 20.151 24.372 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.065 19.349 22.862 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.831 20.405 26.135 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.658 19.133 26.551 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.255 18.693 25.899 1.00 0.00 H new ATOM 324 N TYR A 22 20.949 17.991 21.561 1.00 0.00 N ATOM 325 CA TYR A 22 20.224 18.092 20.282 1.00 0.00 C ATOM 326 C TYR A 22 18.814 17.452 20.309 1.00 0.00 C ATOM 327 O TYR A 22 17.866 18.122 19.899 1.00 0.00 O ATOM 328 CB TYR A 22 21.079 17.580 19.105 1.00 0.00 C ATOM 329 CG TYR A 22 21.856 18.648 18.339 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.164 19.747 17.798 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.243 18.523 18.121 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.852 20.731 17.064 1.00 0.00 C ATOM 333 CE2 TYR A 22 23.934 19.501 17.382 1.00 0.00 C ATOM 334 CZ TYR A 22 23.244 20.615 16.862 1.00 0.00 C ATOM 335 OH TYR A 22 23.919 21.548 16.140 1.00 0.00 O ATOM 0 H TYR A 22 21.903 17.650 21.445 1.00 0.00 H new ATOM 0 HA TYR A 22 20.046 19.156 20.122 1.00 0.00 H new ATOM 0 HB2 TYR A 22 21.787 16.845 19.487 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.426 17.059 18.405 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.098 19.836 17.947 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.777 17.674 18.522 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.315 21.574 16.656 1.00 0.00 H new ATOM 0 HE2 TYR A 22 24.996 19.398 17.213 1.00 0.00 H new ATOM 0 HH TYR A 22 24.869 21.309 16.104 1.00 0.00 H new ATOM 345 N PRO A 23 18.611 16.230 20.860 1.00 0.00 N ATOM 346 CA PRO A 23 17.298 15.576 20.977 1.00 0.00 C ATOM 347 C PRO A 23 16.234 16.353 21.783 1.00 0.00 C ATOM 348 O PRO A 23 15.063 15.968 21.804 1.00 0.00 O ATOM 349 CB PRO A 23 17.553 14.226 21.646 1.00 0.00 C ATOM 350 CG PRO A 23 19.013 13.930 21.307 1.00 0.00 C ATOM 351 CD PRO A 23 19.642 15.317 21.334 1.00 0.00 C ATOM 0 HA PRO A 23 16.876 15.503 19.975 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.393 14.275 22.723 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.887 13.454 21.260 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.472 13.261 22.035 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.116 13.456 20.331 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.964 15.580 22.341 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.525 15.359 20.696 1.00 0.00 H new ATOM 359 N ARG A 24 16.613 17.450 22.466 1.00 0.00 N ATOM 360 CA ARG A 24 15.737 18.355 23.250 1.00 0.00 C ATOM 361 C ARG A 24 15.653 19.741 22.590 1.00 0.00 C ATOM 362 O ARG A 24 14.543 20.214 22.343 1.00 0.00 O ATOM 363 CB ARG A 24 16.203 18.433 24.713 1.00 0.00 C ATOM 364 CG ARG A 24 15.181 17.781 25.649 1.00 0.00 C ATOM 365 CD ARG A 24 15.570 17.951 27.127 1.00 0.00 C ATOM 366 NE ARG A 24 14.549 17.381 28.033 1.00 0.00 N ATOM 367 CZ ARG A 24 14.520 16.171 28.576 1.00 0.00 C ATOM 368 NH1 ARG A 24 15.424 15.265 28.316 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.569 15.843 29.399 1.00 0.00 N ATOM 0 H ARG A 24 17.588 17.748 22.490 1.00 0.00 H new ATOM 0 HA ARG A 24 14.728 17.943 23.257 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.167 17.936 24.818 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.349 19.475 24.997 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.199 18.222 25.479 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.099 16.720 25.415 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.529 17.465 27.309 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.702 19.010 27.349 1.00 0.00 H new ATOM 0 HE ARG A 24 13.770 17.995 28.270 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.188 15.477 27.674 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.366 14.346 28.755 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.840 16.517 29.630 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.552 14.911 29.813 1.00 0.00 H new ATOM 383 N THR A 25 16.793 20.369 22.291 1.00 0.00 N ATOM 384 CA THR A 25 16.852 21.689 21.642 1.00 0.00 C ATOM 385 C THR A 25 17.956 21.786 20.572 1.00 0.00 C ATOM 386 O THR A 25 19.031 21.199 20.706 1.00 0.00 O ATOM 387 CB THR A 25 16.996 22.795 22.694 1.00 0.00 C ATOM 388 OG1 THR A 25 16.818 24.047 22.088 1.00 0.00 O ATOM 389 CG2 THR A 25 18.337 22.797 23.429 1.00 0.00 C ATOM 0 H THR A 25 17.712 19.975 22.493 1.00 0.00 H new ATOM 0 HA THR A 25 15.909 21.826 21.113 1.00 0.00 H new ATOM 0 HB THR A 25 16.228 22.593 23.441 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.909 24.753 22.762 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.353 23.611 24.154 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.470 21.847 23.947 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.145 22.935 22.711 1.00 0.00 H new ATOM 397 N ASN A 26 17.678 22.539 19.495 1.00 0.00 N ATOM 398 CA ASN A 26 18.554 22.732 18.333 1.00 0.00 C ATOM 399 C ASN A 26 18.673 24.210 17.905 1.00 0.00 C ATOM 400 O ASN A 26 19.687 24.606 17.339 1.00 0.00 O ATOM 401 CB ASN A 26 18.036 21.840 17.190 1.00 0.00 C ATOM 402 CG ASN A 26 16.568 22.065 16.867 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.118 23.164 16.580 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.750 21.041 16.961 1.00 0.00 N ATOM 0 H ASN A 26 16.800 23.050 19.409 1.00 0.00 H new ATOM 0 HA ASN A 26 19.569 22.439 18.603 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.630 22.027 16.295 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.185 20.794 17.459 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.752 21.169 16.795 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.113 20.118 17.200 1.00 0.00 H new ATOM 411 N THR A 27 17.661 25.037 18.190 1.00 0.00 N ATOM 412 CA THR A 27 17.570 26.452 17.808 1.00 0.00 C ATOM 413 C THR A 27 17.174 27.305 19.019 1.00 0.00 C ATOM 414 O THR A 27 16.098 27.128 19.603 1.00 0.00 O ATOM 415 CB THR A 27 16.570 26.647 16.632 1.00 0.00 C ATOM 416 OG1 THR A 27 15.418 25.842 16.752 1.00 0.00 O ATOM 417 CG2 THR A 27 17.215 26.292 15.298 1.00 0.00 C ATOM 0 H THR A 27 16.846 24.725 18.717 1.00 0.00 H new ATOM 0 HA THR A 27 18.550 26.781 17.464 1.00 0.00 H new ATOM 0 HB THR A 27 16.288 27.699 16.671 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.664 24.900 16.641 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.493 26.438 14.495 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.080 26.934 15.130 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.534 25.250 15.314 1.00 0.00 H new ATOM 425 N GLY A 28 18.058 28.220 19.452 1.00 0.00 N ATOM 426 CA GLY A 28 17.775 29.127 20.582 1.00 0.00 C ATOM 427 C GLY A 28 18.971 29.880 21.174 1.00 0.00 C ATOM 428 O GLY A 28 18.882 31.090 21.401 1.00 0.00 O ATOM 0 H GLY A 28 18.979 28.353 19.035 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.039 29.861 20.254 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.311 28.545 21.378 1.00 0.00 H new ATOM 432 N SER A 29 20.082 29.199 21.470 1.00 0.00 N ATOM 433 CA SER A 29 21.278 29.810 22.086 1.00 0.00 C ATOM 434 C SER A 29 22.553 29.047 21.695 1.00 0.00 C ATOM 435 O SER A 29 22.509 27.830 21.538 1.00 0.00 O ATOM 436 CB SER A 29 21.150 29.818 23.624 1.00 0.00 C ATOM 437 OG SER A 29 19.921 30.386 24.058 1.00 0.00 O ATOM 0 H SER A 29 20.184 28.200 21.290 1.00 0.00 H new ATOM 0 HA SER A 29 21.349 30.834 21.718 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.229 28.797 23.999 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.980 30.380 24.053 1.00 0.00 H new ATOM 0 HG SER A 29 19.881 30.370 25.037 1.00 0.00 H new ATOM 443 N GLY A 30 23.689 29.749 21.570 1.00 0.00 N ATOM 444 CA GLY A 30 24.991 29.142 21.248 1.00 0.00 C ATOM 445 C GLY A 30 26.107 30.178 21.092 1.00 0.00 C ATOM 446 O GLY A 30 26.971 30.291 21.957 1.00 0.00 O ATOM 0 H GLY A 30 23.731 30.761 21.690 1.00 0.00 H new ATOM 0 HA2 GLY A 30 25.263 28.438 22.034 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.901 28.570 20.325 1.00 0.00 H new ATOM 450 N THR A 31 26.102 30.929 19.989 1.00 0.00 N ATOM 451 CA THR A 31 27.059 32.013 19.707 1.00 0.00 C ATOM 452 C THR A 31 26.372 33.074 18.830 1.00 0.00 C ATOM 453 O THR A 31 25.851 32.720 17.770 1.00 0.00 O ATOM 454 CB THR A 31 28.373 31.495 19.089 1.00 0.00 C ATOM 455 OG1 THR A 31 29.216 32.594 18.828 1.00 0.00 O ATOM 456 CG2 THR A 31 28.259 30.690 17.794 1.00 0.00 C ATOM 0 H THR A 31 25.416 30.801 19.245 1.00 0.00 H new ATOM 0 HA THR A 31 27.354 32.475 20.649 1.00 0.00 H new ATOM 0 HB THR A 31 28.761 30.800 19.834 1.00 0.00 H new ATOM 0 HG1 THR A 31 30.056 32.276 18.436 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.253 30.386 17.466 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.648 29.804 17.969 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.795 31.305 17.023 1.00 0.00 H new ATOM 464 N PRO A 32 26.331 34.364 19.228 1.00 0.00 N ATOM 465 CA PRO A 32 25.742 35.431 18.411 1.00 0.00 C ATOM 466 C PRO A 32 26.320 35.501 16.981 1.00 0.00 C ATOM 467 O PRO A 32 25.572 35.535 16.009 1.00 0.00 O ATOM 468 CB PRO A 32 25.978 36.737 19.185 1.00 0.00 C ATOM 469 CG PRO A 32 26.157 36.270 20.630 1.00 0.00 C ATOM 470 CD PRO A 32 26.852 34.917 20.471 1.00 0.00 C ATOM 0 HA PRO A 32 24.680 35.239 18.257 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.860 37.265 18.822 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.134 37.420 19.086 1.00 0.00 H new ATOM 0 HG2 PRO A 32 26.762 36.969 21.208 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.201 36.175 21.145 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.935 35.033 20.427 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.636 34.262 21.315 1.00 0.00 H new HETATM 478 N NH2 A 33 27.645 35.470 16.825 1.00 0.00 N TER 481 NH2 A 33