USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 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 2 SER OG : rot 180:sc= 0.983 USER MOD Set 1.2: A 6 THR OG1 : rot -172:sc= 1.42 USER MOD Single : A 1 CYS N :NH3+ -127:sc= 0.166 (180deg=0.00492) USER MOD Single : A 3 ASN : amide:sc= 0.625 K(o=0.62,f=-6.9!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 69:sc= 0.27 USER MOD Single : A 14 GLN : amide:sc= -0.0538 X(o=-0.054,f=-0.21) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -113:sc= 0.914 (180deg=-0.557!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 69:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 78:sc= 1.23 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 27 THR OG1 : rot -3:sc= 0.0954 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -50:sc= -0.0754 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 17.628 22.924 14.918 1.00 0.00 N ATOM 2 CA CYS A 1 18.129 21.531 14.976 1.00 0.00 C ATOM 3 C CYS A 1 16.965 20.584 14.671 1.00 0.00 C ATOM 4 O CYS A 1 15.829 20.981 14.900 1.00 0.00 O ATOM 5 CB CYS A 1 18.757 21.238 16.352 1.00 0.00 C ATOM 6 SG CYS A 1 17.625 21.480 17.747 1.00 0.00 S ATOM 0 H1 CYS A 1 18.225 23.481 14.273 1.00 0.00 H new ATOM 0 H2 CYS A 1 16.648 22.926 14.571 1.00 0.00 H new ATOM 0 H3 CYS A 1 17.660 23.344 15.869 1.00 0.00 H new ATOM 0 HA CYS A 1 18.913 21.382 14.233 1.00 0.00 H new ATOM 0 HB2 CYS A 1 19.117 20.209 16.364 1.00 0.00 H new ATOM 0 HB3 CYS A 1 19.626 21.881 16.487 1.00 0.00 H new ATOM 11 N SER A 2 17.208 19.369 14.162 1.00 0.00 N ATOM 12 CA SER A 2 16.131 18.428 13.789 1.00 0.00 C ATOM 13 C SER A 2 15.367 17.758 14.950 1.00 0.00 C ATOM 14 O SER A 2 14.193 17.437 14.780 1.00 0.00 O ATOM 15 CB SER A 2 16.675 17.343 12.854 1.00 0.00 C ATOM 16 OG SER A 2 17.847 16.737 13.363 1.00 0.00 O ATOM 0 H SER A 2 18.147 19.008 13.996 1.00 0.00 H new ATOM 0 HA SER A 2 15.394 19.061 13.295 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.911 16.581 12.702 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.888 17.780 11.879 1.00 0.00 H new ATOM 0 HG SER A 2 18.159 16.051 12.737 1.00 0.00 H new ATOM 22 N ASN A 3 15.986 17.556 16.119 1.00 0.00 N ATOM 23 CA ASN A 3 15.375 17.017 17.345 1.00 0.00 C ATOM 24 C ASN A 3 16.255 17.357 18.570 1.00 0.00 C ATOM 25 O ASN A 3 17.342 17.923 18.427 1.00 0.00 O ATOM 26 CB ASN A 3 15.114 15.498 17.185 1.00 0.00 C ATOM 27 CG ASN A 3 16.349 14.626 17.045 1.00 0.00 C ATOM 28 OD1 ASN A 3 17.235 14.627 17.881 1.00 0.00 O ATOM 29 ND2 ASN A 3 16.426 13.794 16.035 1.00 0.00 N ATOM 0 H ASN A 3 16.975 17.774 16.244 1.00 0.00 H new ATOM 0 HA ASN A 3 14.406 17.485 17.516 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.545 15.153 18.049 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.485 15.347 16.308 1.00 0.00 H new ATOM 0 HD21 ASN A 3 17.220 13.159 15.957 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.692 13.782 15.327 1.00 0.00 H new ATOM 36 N LEU A 4 15.802 17.012 19.782 1.00 0.00 N ATOM 37 CA LEU A 4 16.562 17.258 21.022 1.00 0.00 C ATOM 38 C LEU A 4 17.957 16.603 21.012 1.00 0.00 C ATOM 39 O LEU A 4 18.935 17.277 21.329 1.00 0.00 O ATOM 40 CB LEU A 4 15.742 16.853 22.255 1.00 0.00 C ATOM 41 CG LEU A 4 14.731 17.932 22.696 1.00 0.00 C ATOM 42 CD1 LEU A 4 13.698 17.332 23.648 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.423 19.090 23.420 1.00 0.00 C ATOM 0 H LEU A 4 14.902 16.556 19.934 1.00 0.00 H new ATOM 0 HA LEU A 4 16.743 18.331 21.077 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.206 15.929 22.039 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.421 16.642 23.081 1.00 0.00 H new ATOM 0 HG LEU A 4 14.250 18.306 21.792 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.991 18.104 23.951 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.163 16.528 23.144 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.202 16.936 24.529 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.680 19.830 23.716 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.932 18.712 24.307 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.151 19.553 22.754 1.00 0.00 H new ATOM 55 N SER A 5 18.065 15.318 20.661 1.00 0.00 N ATOM 56 CA SER A 5 19.343 14.600 20.585 1.00 0.00 C ATOM 57 C SER A 5 20.313 15.299 19.605 1.00 0.00 C ATOM 58 O SER A 5 21.462 15.535 19.975 1.00 0.00 O ATOM 59 CB SER A 5 19.153 13.132 20.183 1.00 0.00 C ATOM 60 OG SER A 5 18.222 12.480 21.036 1.00 0.00 O ATOM 0 H SER A 5 17.260 14.740 20.419 1.00 0.00 H new ATOM 0 HA SER A 5 19.778 14.619 21.584 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.805 13.077 19.152 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.111 12.614 20.224 1.00 0.00 H new ATOM 0 HG SER A 5 18.119 11.547 20.755 1.00 0.00 H new ATOM 66 N THR A 6 19.867 15.652 18.388 1.00 0.00 N ATOM 67 CA THR A 6 20.717 16.364 17.421 1.00 0.00 C ATOM 68 C THR A 6 21.075 17.750 17.937 1.00 0.00 C ATOM 69 O THR A 6 22.161 18.226 17.621 1.00 0.00 O ATOM 70 CB THR A 6 20.168 16.406 15.979 1.00 0.00 C ATOM 71 OG1 THR A 6 18.914 17.022 15.917 1.00 0.00 O ATOM 72 CG2 THR A 6 20.045 14.993 15.418 1.00 0.00 C ATOM 0 H THR A 6 18.924 15.456 18.051 1.00 0.00 H new ATOM 0 HA THR A 6 21.628 15.771 17.340 1.00 0.00 H new ATOM 0 HB THR A 6 20.874 16.988 15.386 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.544 16.920 15.015 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.657 15.038 14.401 1.00 0.00 H new ATOM 0 HG22 THR A 6 21.026 14.518 15.411 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.365 14.412 16.041 1.00 0.00 H new ATOM 80 N CYS A 7 20.227 18.404 18.756 1.00 0.00 N ATOM 81 CA CYS A 7 20.514 19.705 19.339 1.00 0.00 C ATOM 82 C CYS A 7 21.672 19.563 20.342 1.00 0.00 C ATOM 83 O CYS A 7 22.596 20.370 20.371 1.00 0.00 O ATOM 84 CB CYS A 7 19.262 20.306 20.010 1.00 0.00 C ATOM 85 SG CYS A 7 18.814 21.924 19.337 1.00 0.00 S ATOM 0 H CYS A 7 19.318 18.029 19.026 1.00 0.00 H new ATOM 0 HA CYS A 7 20.810 20.394 18.548 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.424 19.621 19.884 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.439 20.400 21.081 1.00 0.00 H new ATOM 90 N VAL A 8 21.640 18.531 21.189 1.00 0.00 N ATOM 91 CA VAL A 8 22.728 18.217 22.178 1.00 0.00 C ATOM 92 C VAL A 8 24.005 17.881 21.404 1.00 0.00 C ATOM 93 O VAL A 8 25.081 18.362 21.739 1.00 0.00 O ATOM 94 CB VAL A 8 22.354 17.092 23.159 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.506 16.826 24.135 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.150 17.505 24.010 1.00 0.00 C ATOM 0 H VAL A 8 20.862 17.872 21.225 1.00 0.00 H new ATOM 0 HA VAL A 8 22.885 19.097 22.802 1.00 0.00 H new ATOM 0 HB VAL A 8 22.131 16.206 22.565 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.224 16.028 24.821 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.394 16.529 23.577 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.720 17.733 24.701 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.898 16.699 24.699 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.396 18.403 24.577 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.298 17.708 23.361 1.00 0.00 H new ATOM 106 N LEU A 9 23.904 17.103 20.309 1.00 0.00 N ATOM 107 CA LEU A 9 25.057 16.779 19.459 1.00 0.00 C ATOM 108 C LEU A 9 25.637 18.083 18.868 1.00 0.00 C ATOM 109 O LEU A 9 26.845 18.252 18.886 1.00 0.00 O ATOM 110 CB LEU A 9 24.683 15.787 18.340 1.00 0.00 C ATOM 111 CG LEU A 9 24.446 14.337 18.809 1.00 0.00 C ATOM 112 CD1 LEU A 9 23.909 13.504 17.640 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.726 13.659 19.311 1.00 0.00 C ATOM 0 H LEU A 9 23.028 16.687 19.994 1.00 0.00 H new ATOM 0 HA LEU A 9 25.813 16.291 20.073 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.781 16.145 17.844 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.478 15.787 17.594 1.00 0.00 H new ATOM 0 HG LEU A 9 23.735 14.388 19.633 1.00 0.00 H new ATOM 0 HD11 LEU A 9 23.741 12.479 17.970 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.969 13.931 17.290 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.634 13.509 16.826 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.498 12.641 19.628 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.463 13.633 18.508 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.128 14.220 20.155 1.00 0.00 H new ATOM 125 N GLY A 10 24.795 19.030 18.445 1.00 0.00 N ATOM 126 CA GLY A 10 25.216 20.331 17.923 1.00 0.00 C ATOM 127 C GLY A 10 26.001 21.112 18.994 1.00 0.00 C ATOM 128 O GLY A 10 27.045 21.695 18.693 1.00 0.00 O ATOM 0 H GLY A 10 23.782 18.910 18.456 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.837 20.191 17.038 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.343 20.905 17.612 1.00 0.00 H new ATOM 132 N LYS A 11 25.511 21.122 20.250 1.00 0.00 N ATOM 133 CA LYS A 11 26.205 21.779 21.378 1.00 0.00 C ATOM 134 C LYS A 11 27.565 21.091 21.584 1.00 0.00 C ATOM 135 O LYS A 11 28.576 21.784 21.660 1.00 0.00 O ATOM 136 CB LYS A 11 25.365 21.753 22.676 1.00 0.00 C ATOM 137 CG LYS A 11 24.143 22.691 22.634 1.00 0.00 C ATOM 138 CD LYS A 11 23.410 22.713 23.990 1.00 0.00 C ATOM 139 CE LYS A 11 22.183 23.641 23.969 1.00 0.00 C ATOM 140 NZ LYS A 11 21.531 23.747 25.303 1.00 0.00 N ATOM 0 H LYS A 11 24.630 20.679 20.511 1.00 0.00 H new ATOM 0 HA LYS A 11 26.354 22.831 21.134 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.025 20.734 22.859 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.000 22.033 23.516 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.464 23.700 22.375 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.457 22.364 21.852 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.095 21.702 24.248 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.099 23.041 24.769 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.487 24.633 23.636 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.461 23.268 23.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.710 24.382 25.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.216 22.805 25.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.210 24.128 25.992 1.00 0.00 H new ATOM 154 N LEU A 12 27.614 19.747 21.617 1.00 0.00 N ATOM 155 CA LEU A 12 28.852 18.969 21.742 1.00 0.00 C ATOM 156 C LEU A 12 29.808 19.288 20.585 1.00 0.00 C ATOM 157 O LEU A 12 30.985 19.544 20.823 1.00 0.00 O ATOM 158 CB LEU A 12 28.555 17.459 21.780 1.00 0.00 C ATOM 159 CG LEU A 12 28.026 16.928 23.117 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.585 15.478 22.937 1.00 0.00 C ATOM 161 CD2 LEU A 12 29.099 16.963 24.206 1.00 0.00 C ATOM 0 H LEU A 12 26.779 19.165 21.556 1.00 0.00 H new ATOM 0 HA LEU A 12 29.329 19.249 22.681 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.826 17.229 21.003 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.468 16.920 21.530 1.00 0.00 H new ATOM 0 HG LEU A 12 27.195 17.565 23.422 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.207 15.092 23.884 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.798 15.428 22.185 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.435 14.877 22.614 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.684 16.579 25.138 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.945 16.346 23.903 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.434 17.990 24.354 1.00 0.00 H new ATOM 173 N SER A 13 29.309 19.354 19.346 1.00 0.00 N ATOM 174 CA SER A 13 30.085 19.740 18.168 1.00 0.00 C ATOM 175 C SER A 13 30.716 21.113 18.335 1.00 0.00 C ATOM 176 O SER A 13 31.886 21.261 18.025 1.00 0.00 O ATOM 177 CB SER A 13 29.259 19.723 16.868 1.00 0.00 C ATOM 178 OG SER A 13 28.796 18.424 16.550 1.00 0.00 O ATOM 0 H SER A 13 28.336 19.136 19.132 1.00 0.00 H new ATOM 0 HA SER A 13 30.867 18.986 18.082 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.408 20.396 16.971 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.868 20.102 16.047 1.00 0.00 H new ATOM 0 HG SER A 13 28.124 18.146 17.207 1.00 0.00 H new ATOM 184 N GLN A 14 29.990 22.117 18.831 1.00 0.00 N ATOM 185 CA GLN A 14 30.487 23.472 19.097 1.00 0.00 C ATOM 186 C GLN A 14 31.588 23.458 20.171 1.00 0.00 C ATOM 187 O GLN A 14 32.661 24.004 19.932 1.00 0.00 O ATOM 188 CB GLN A 14 29.318 24.396 19.473 1.00 0.00 C ATOM 189 CG GLN A 14 29.719 25.885 19.547 1.00 0.00 C ATOM 190 CD GLN A 14 30.060 26.482 18.175 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.171 26.384 17.676 1.00 0.00 O ATOM 192 NE2 GLN A 14 29.126 27.120 17.502 1.00 0.00 N ATOM 0 H GLN A 14 29.004 22.007 19.068 1.00 0.00 H new ATOM 0 HA GLN A 14 30.944 23.867 18.189 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.520 24.277 18.741 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.915 24.087 20.437 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.903 26.454 19.992 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.579 25.992 20.208 1.00 0.00 H new ATOM 0 HE21 GLN A 14 28.190 27.216 17.895 1.00 0.00 H new ATOM 0 HE22 GLN A 14 29.338 27.518 16.587 1.00 0.00 H new ATOM 201 N GLU A 15 31.376 22.802 21.312 1.00 0.00 N ATOM 202 CA GLU A 15 32.419 22.702 22.348 1.00 0.00 C ATOM 203 C GLU A 15 33.668 21.961 21.795 1.00 0.00 C ATOM 204 O GLU A 15 34.804 22.385 22.009 1.00 0.00 O ATOM 205 CB GLU A 15 31.883 22.043 23.636 1.00 0.00 C ATOM 206 CG GLU A 15 30.736 22.821 24.307 1.00 0.00 C ATOM 207 CD GLU A 15 31.015 24.325 24.475 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.019 24.713 25.110 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.254 25.168 23.950 1.00 0.00 O ATOM 0 H GLU A 15 30.501 22.333 21.547 1.00 0.00 H new ATOM 0 HA GLU A 15 32.723 23.713 22.619 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.536 21.037 23.400 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.703 21.939 24.347 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.829 22.694 23.715 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.540 22.386 25.287 1.00 0.00 H new ATOM 216 N LEU A 16 33.464 20.879 21.045 1.00 0.00 N ATOM 217 CA LEU A 16 34.549 20.129 20.416 1.00 0.00 C ATOM 218 C LEU A 16 35.270 21.069 19.439 1.00 0.00 C ATOM 219 O LEU A 16 36.473 20.939 19.272 1.00 0.00 O ATOM 220 CB LEU A 16 34.032 18.823 19.762 1.00 0.00 C ATOM 221 CG LEU A 16 33.589 17.738 20.786 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.750 16.666 20.087 1.00 0.00 C ATOM 223 CD2 LEU A 16 34.787 17.041 21.436 1.00 0.00 C ATOM 0 H LEU A 16 32.537 20.497 20.856 1.00 0.00 H new ATOM 0 HA LEU A 16 35.270 19.793 21.162 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.189 19.062 19.113 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.816 18.411 19.127 1.00 0.00 H new ATOM 0 HG LEU A 16 33.010 18.249 21.555 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.445 15.912 20.813 1.00 0.00 H new ATOM 0 HD12 LEU A 16 31.865 17.126 19.648 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.342 16.196 19.302 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.432 16.292 22.144 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.388 16.557 20.666 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.395 17.777 21.962 1.00 0.00 H new ATOM 235 N HIS A 17 34.541 21.928 18.725 1.00 0.00 N ATOM 236 CA HIS A 17 35.102 22.862 17.732 1.00 0.00 C ATOM 237 C HIS A 17 35.980 23.862 18.490 1.00 0.00 C ATOM 238 O HIS A 17 37.063 24.162 18.017 1.00 0.00 O ATOM 239 CB HIS A 17 33.993 23.598 16.962 1.00 0.00 C ATOM 240 CG HIS A 17 34.395 23.930 15.552 1.00 0.00 C ATOM 241 ND1 HIS A 17 35.053 25.061 15.122 1.00 0.00 N ATOM 242 CD2 HIS A 17 34.143 23.144 14.460 1.00 0.00 C ATOM 243 CE1 HIS A 17 35.176 24.964 13.788 1.00 0.00 C ATOM 244 NE2 HIS A 17 34.639 23.814 13.344 1.00 0.00 N ATOM 0 H HIS A 17 33.528 22.000 18.818 1.00 0.00 H new ATOM 0 HA HIS A 17 35.686 22.312 16.994 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.095 22.980 16.945 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.737 24.517 17.489 1.00 0.00 H new ATOM 0 HD2 HIS A 17 33.651 22.183 14.463 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.642 25.708 13.158 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.602 23.494 12.376 1.00 0.00 H new ATOM 252 N LYS A 18 35.549 24.352 19.662 1.00 0.00 N ATOM 253 CA LYS A 18 36.369 25.270 20.510 1.00 0.00 C ATOM 254 C LYS A 18 37.675 24.563 20.893 1.00 0.00 C ATOM 255 O LYS A 18 38.752 25.103 20.676 1.00 0.00 O ATOM 256 CB LYS A 18 35.653 25.682 21.813 1.00 0.00 C ATOM 257 CG LYS A 18 34.428 26.585 21.656 1.00 0.00 C ATOM 258 CD LYS A 18 33.796 26.724 23.049 1.00 0.00 C ATOM 259 CE LYS A 18 32.489 27.512 23.036 1.00 0.00 C ATOM 260 NZ LYS A 18 31.802 27.370 24.337 1.00 0.00 N ATOM 0 H LYS A 18 34.634 24.134 20.057 1.00 0.00 H new ATOM 0 HA LYS A 18 36.549 26.171 19.923 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.346 24.776 22.336 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.374 26.191 22.453 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.715 27.560 21.263 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.718 26.153 20.951 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.611 25.731 23.458 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.504 27.217 23.715 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.691 28.564 22.835 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.845 27.152 22.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.921 26.833 24.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 32.421 26.865 25.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.580 28.312 24.717 1.00 0.00 H new ATOM 274 N LEU A 19 37.586 23.345 21.436 1.00 0.00 N ATOM 275 CA LEU A 19 38.750 22.526 21.797 1.00 0.00 C ATOM 276 C LEU A 19 39.659 22.304 20.574 1.00 0.00 C ATOM 277 O LEU A 19 40.858 22.541 20.676 1.00 0.00 O ATOM 278 CB LEU A 19 38.312 21.208 22.465 1.00 0.00 C ATOM 279 CG LEU A 19 37.566 21.374 23.806 1.00 0.00 C ATOM 280 CD1 LEU A 19 37.187 20.000 24.359 1.00 0.00 C ATOM 281 CD2 LEU A 19 38.398 22.089 24.871 1.00 0.00 C ATOM 0 H LEU A 19 36.694 22.894 21.640 1.00 0.00 H new ATOM 0 HA LEU A 19 39.343 23.064 22.536 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.669 20.664 21.773 1.00 0.00 H new ATOM 0 HB3 LEU A 19 39.195 20.591 22.631 1.00 0.00 H new ATOM 0 HG LEU A 19 36.687 21.982 23.592 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.661 20.121 25.306 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.540 19.487 23.647 1.00 0.00 H new ATOM 0 HD13 LEU A 19 38.090 19.410 24.519 1.00 0.00 H new ATOM 0 HD21 LEU A 19 37.817 22.174 25.790 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.306 21.519 25.067 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.665 23.085 24.517 1.00 0.00 H new ATOM 293 N GLN A 20 39.113 21.922 19.412 1.00 0.00 N ATOM 294 CA GLN A 20 39.868 21.733 18.163 1.00 0.00 C ATOM 295 C GLN A 20 40.546 23.046 17.725 1.00 0.00 C ATOM 296 O GLN A 20 41.690 23.023 17.271 1.00 0.00 O ATOM 297 CB GLN A 20 38.931 21.121 17.101 1.00 0.00 C ATOM 298 CG GLN A 20 39.645 20.676 15.812 1.00 0.00 C ATOM 299 CD GLN A 20 38.850 19.626 15.022 1.00 0.00 C ATOM 300 OE1 GLN A 20 38.015 19.911 14.172 1.00 0.00 O ATOM 301 NE2 GLN A 20 39.074 18.352 15.257 1.00 0.00 N ATOM 0 H GLN A 20 38.116 21.732 19.310 1.00 0.00 H new ATOM 0 HA GLN A 20 40.688 21.030 18.312 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.420 20.262 17.535 1.00 0.00 H new ATOM 0 HB3 GLN A 20 38.164 21.852 16.845 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.817 21.546 15.179 1.00 0.00 H new ATOM 0 HG3 GLN A 20 40.623 20.268 16.066 1.00 0.00 H new ATOM 0 HE21 GLN A 20 39.762 18.076 15.958 1.00 0.00 H new ATOM 0 HE22 GLN A 20 38.560 17.640 14.739 1.00 0.00 H new ATOM 310 N THR A 21 39.888 24.198 17.914 1.00 0.00 N ATOM 311 CA THR A 21 40.412 25.547 17.606 1.00 0.00 C ATOM 312 C THR A 21 41.573 25.867 18.549 1.00 0.00 C ATOM 313 O THR A 21 42.635 26.315 18.106 1.00 0.00 O ATOM 314 CB THR A 21 39.322 26.630 17.734 1.00 0.00 C ATOM 315 OG1 THR A 21 38.216 26.318 16.916 1.00 0.00 O ATOM 316 CG2 THR A 21 39.806 28.008 17.285 1.00 0.00 C ATOM 0 H THR A 21 38.944 24.223 18.298 1.00 0.00 H new ATOM 0 HA THR A 21 40.756 25.547 16.572 1.00 0.00 H new ATOM 0 HB THR A 21 39.057 26.654 18.791 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.756 25.530 17.274 1.00 0.00 H new ATOM 0 HG21 THR A 21 38.998 28.731 17.396 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.654 28.313 17.898 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.111 27.964 16.240 1.00 0.00 H new ATOM 324 N TYR A 22 41.403 25.637 19.864 1.00 0.00 N ATOM 325 CA TYR A 22 42.453 25.849 20.864 1.00 0.00 C ATOM 326 C TYR A 22 43.662 24.952 20.549 1.00 0.00 C ATOM 327 O TYR A 22 44.786 25.447 20.566 1.00 0.00 O ATOM 328 CB TYR A 22 41.944 25.589 22.295 1.00 0.00 C ATOM 329 CG TYR A 22 40.892 26.550 22.838 1.00 0.00 C ATOM 330 CD1 TYR A 22 41.049 27.947 22.715 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.780 26.038 23.537 1.00 0.00 C ATOM 332 CE1 TYR A 22 40.087 28.821 23.263 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.818 26.905 24.085 1.00 0.00 C ATOM 334 CZ TYR A 22 38.964 28.300 23.943 1.00 0.00 C ATOM 335 OH TYR A 22 38.029 29.136 24.471 1.00 0.00 O ATOM 0 H TYR A 22 40.526 25.297 20.260 1.00 0.00 H new ATOM 0 HA TYR A 22 42.757 26.895 20.816 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.533 24.580 22.331 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.801 25.608 22.969 1.00 0.00 H new ATOM 0 HD1 TYR A 22 41.909 28.348 22.199 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.666 24.970 23.653 1.00 0.00 H new ATOM 0 HE1 TYR A 22 40.209 29.889 23.163 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.967 26.502 24.615 1.00 0.00 H new ATOM 0 HH TYR A 22 37.325 28.608 24.902 1.00 0.00 H new ATOM 345 N LEU A 23 43.455 23.667 20.219 1.00 0.00 N ATOM 346 CA LEU A 23 44.506 22.717 19.838 1.00 0.00 C ATOM 347 C LEU A 23 45.271 23.227 18.601 1.00 0.00 C ATOM 348 O LEU A 23 46.495 23.342 18.659 1.00 0.00 O ATOM 349 CB LEU A 23 43.901 21.318 19.567 1.00 0.00 C ATOM 350 CG LEU A 23 43.481 20.537 20.823 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.722 19.281 20.398 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.680 20.101 21.666 1.00 0.00 C ATOM 0 H LEU A 23 42.524 23.251 20.211 1.00 0.00 H new ATOM 0 HA LEU A 23 45.210 22.631 20.666 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.030 21.434 18.922 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.630 20.724 19.015 1.00 0.00 H new ATOM 0 HG LEU A 23 42.860 21.201 21.425 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.420 18.721 21.283 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.837 19.566 19.830 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.367 18.659 19.777 1.00 0.00 H new ATOM 0 HD21 LEU A 23 44.330 19.553 22.541 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.328 19.458 21.071 1.00 0.00 H new ATOM 0 HD23 LEU A 23 45.238 20.981 21.988 1.00 0.00 H new ATOM 364 N ALA A 24 44.571 23.580 17.499 1.00 0.00 N ATOM 365 CA ALA A 24 45.192 24.130 16.284 1.00 0.00 C ATOM 366 C ALA A 24 45.978 25.433 16.554 1.00 0.00 C ATOM 367 O ALA A 24 47.081 25.646 16.049 1.00 0.00 O ATOM 368 CB ALA A 24 44.078 24.378 15.263 1.00 0.00 C ATOM 0 H ALA A 24 43.557 23.489 17.432 1.00 0.00 H new ATOM 0 HA ALA A 24 45.920 23.413 15.905 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.507 24.787 14.348 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.574 23.438 15.039 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.358 25.086 15.674 1.00 0.00 H new ATOM 374 N THR A 25 45.454 26.297 17.431 1.00 0.00 N ATOM 375 CA THR A 25 46.116 27.548 17.848 1.00 0.00 C ATOM 376 C THR A 25 47.373 27.245 18.673 1.00 0.00 C ATOM 377 O THR A 25 48.422 27.891 18.541 1.00 0.00 O ATOM 378 CB THR A 25 45.177 28.477 18.621 1.00 0.00 C ATOM 379 OG1 THR A 25 43.991 28.680 17.908 1.00 0.00 O ATOM 380 CG2 THR A 25 45.780 29.862 18.844 1.00 0.00 C ATOM 0 H THR A 25 44.549 26.150 17.878 1.00 0.00 H new ATOM 0 HA THR A 25 46.406 28.073 16.938 1.00 0.00 H new ATOM 0 HB THR A 25 45.000 27.987 19.578 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.408 27.900 18.014 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.074 30.482 19.397 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.704 29.769 19.414 1.00 0.00 H new ATOM 0 HG23 THR A 25 45.993 30.326 17.881 1.00 0.00 H new ATOM 388 N ASN A 26 47.314 26.215 19.539 1.00 0.00 N ATOM 389 CA ASN A 26 48.418 25.762 20.369 1.00 0.00 C ATOM 390 C ASN A 26 49.543 25.133 19.520 1.00 0.00 C ATOM 391 O ASN A 26 50.705 25.443 19.764 1.00 0.00 O ATOM 392 CB ASN A 26 47.891 24.848 21.475 1.00 0.00 C ATOM 393 CG ASN A 26 48.911 24.694 22.580 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.818 23.889 22.493 1.00 0.00 O ATOM 395 ND2 ASN A 26 48.814 25.462 23.642 1.00 0.00 N ATOM 0 H ASN A 26 46.465 25.666 19.675 1.00 0.00 H new ATOM 0 HA ASN A 26 48.881 26.618 20.859 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.967 25.259 21.882 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.649 23.870 21.059 1.00 0.00 H new ATOM 0 HD21 ASN A 26 49.500 25.383 24.393 1.00 0.00 H new ATOM 0 HD22 ASN A 26 48.053 26.137 23.715 1.00 0.00 H new ATOM 402 N THR A 27 49.237 24.315 18.505 1.00 0.00 N ATOM 403 CA THR A 27 50.264 23.713 17.627 1.00 0.00 C ATOM 404 C THR A 27 50.910 24.723 16.665 1.00 0.00 C ATOM 405 O THR A 27 52.122 24.686 16.477 1.00 0.00 O ATOM 406 CB THR A 27 49.725 22.537 16.805 1.00 0.00 C ATOM 407 OG1 THR A 27 48.618 22.911 16.015 1.00 0.00 O ATOM 408 CG2 THR A 27 49.285 21.354 17.668 1.00 0.00 C ATOM 0 H THR A 27 48.282 24.050 18.266 1.00 0.00 H new ATOM 0 HA THR A 27 51.025 23.352 18.319 1.00 0.00 H new ATOM 0 HB THR A 27 50.563 22.236 16.176 1.00 0.00 H new ATOM 0 HG1 THR A 27 48.387 23.846 16.197 1.00 0.00 H new ATOM 0 HG21 THR A 27 48.914 20.554 17.027 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.134 20.990 18.247 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.493 21.673 18.346 1.00 0.00 H new ATOM 416 N GLY A 28 50.147 25.698 16.145 1.00 0.00 N ATOM 417 CA GLY A 28 50.651 26.713 15.197 1.00 0.00 C ATOM 418 C GLY A 28 51.180 28.030 15.792 1.00 0.00 C ATOM 419 O GLY A 28 51.931 28.741 15.125 1.00 0.00 O ATOM 0 H GLY A 28 49.158 25.807 16.370 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.452 26.261 14.612 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.847 26.955 14.502 1.00 0.00 H new ATOM 423 N SER A 29 50.863 28.336 17.055 1.00 0.00 N ATOM 424 CA SER A 29 51.316 29.540 17.774 1.00 0.00 C ATOM 425 C SER A 29 51.708 29.301 19.241 1.00 0.00 C ATOM 426 O SER A 29 52.797 29.709 19.640 1.00 0.00 O ATOM 427 CB SER A 29 50.236 30.634 17.733 1.00 0.00 C ATOM 428 OG SER A 29 50.287 31.363 16.521 1.00 0.00 O ATOM 0 H SER A 29 50.266 27.737 17.625 1.00 0.00 H new ATOM 0 HA SER A 29 52.218 29.852 17.248 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.251 30.180 17.845 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.372 31.314 18.574 1.00 0.00 H new ATOM 0 HG SER A 29 49.588 32.050 16.523 1.00 0.00 H new ATOM 434 N GLY A 30 50.867 28.616 20.025 1.00 0.00 N ATOM 435 CA GLY A 30 51.097 28.353 21.453 1.00 0.00 C ATOM 436 C GLY A 30 52.412 27.687 21.851 1.00 0.00 C ATOM 437 O GLY A 30 53.033 28.116 22.827 1.00 0.00 O ATOM 0 H GLY A 30 49.992 28.222 19.680 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.028 29.303 21.984 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.281 27.726 21.814 1.00 0.00 H new ATOM 441 N THR A 31 52.855 26.661 21.106 1.00 0.00 N ATOM 442 CA THR A 31 54.141 25.953 21.357 1.00 0.00 C ATOM 443 C THR A 31 55.343 26.519 20.572 1.00 0.00 C ATOM 444 O THR A 31 56.383 26.693 21.205 1.00 0.00 O ATOM 445 CB THR A 31 54.045 24.451 21.170 1.00 0.00 C ATOM 446 OG1 THR A 31 53.210 24.044 20.118 1.00 0.00 O ATOM 447 CG2 THR A 31 53.510 23.770 22.418 1.00 0.00 C ATOM 0 H THR A 31 52.337 26.291 20.309 1.00 0.00 H new ATOM 0 HA THR A 31 54.336 26.148 22.412 1.00 0.00 H new ATOM 0 HB THR A 31 55.070 24.159 20.943 1.00 0.00 H new ATOM 0 HG1 THR A 31 52.342 24.493 20.197 1.00 0.00 H new ATOM 0 HG21 THR A 31 53.454 22.695 22.250 1.00 0.00 H new ATOM 0 HG22 THR A 31 54.176 23.972 23.257 1.00 0.00 H new ATOM 0 HG23 THR A 31 52.515 24.154 22.644 1.00 0.00 H new ATOM 455 N PRO A 32 55.268 26.859 19.257 1.00 0.00 N ATOM 456 CA PRO A 32 56.368 27.478 18.513 1.00 0.00 C ATOM 457 C PRO A 32 56.866 28.865 19.055 1.00 0.00 C ATOM 458 O PRO A 32 58.020 29.259 18.853 1.00 0.00 O ATOM 459 CB PRO A 32 55.948 27.593 17.049 1.00 0.00 C ATOM 460 CG PRO A 32 54.822 26.570 16.942 1.00 0.00 C ATOM 461 CD PRO A 32 54.174 26.671 18.332 1.00 0.00 C ATOM 0 HA PRO A 32 57.231 26.825 18.642 1.00 0.00 H new ATOM 0 HB2 PRO A 32 55.606 28.599 16.804 1.00 0.00 H new ATOM 0 HB3 PRO A 32 56.771 27.362 16.372 1.00 0.00 H new ATOM 0 HG2 PRO A 32 54.120 26.816 16.145 1.00 0.00 H new ATOM 0 HG3 PRO A 32 55.198 25.568 16.738 1.00 0.00 H new ATOM 0 HD2 PRO A 32 53.474 27.505 18.378 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.611 25.768 18.569 1.00 0.00 H new HETATM 469 N NH2 A 33 56.009 29.611 19.737 1.00 0.00 N TER 472 NH2 A 33