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 26 ASN : amide:sc= 0.901 K(o=1.1,f=-1.5) USER MOD Set 1.2: A 31 THR OG1 : rot -69:sc= 0.178 USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0.736 USER MOD Set 2.2: A 6 THR OG1 : rot -155:sc= 1.08 USER MOD Single : A 1 CYS N :NH3+ 134:sc= 0.077 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.594 K(o=0.59,f=-5.7!) 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 73:sc= 1.09 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -105:sc= 1.01 (180deg=-0.37!) USER MOD Single : A 20 GLN : amide:sc= 0.747 K(o=0.75,f=0) USER MOD Single : A 21 THR OG1 : rot 65:sc= 1.04 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 73:sc= 0.0597 USER MOD Single : A 27 THR OG1 : rot -75:sc= 1.2 USER MOD Single : A 29 SER OG : rot 180:sc= -0.024 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 16.804 21.914 14.923 1.00 0.00 N ATOM 2 CA CYS A 1 17.219 20.535 15.253 1.00 0.00 C ATOM 3 C CYS A 1 15.971 19.659 15.337 1.00 0.00 C ATOM 4 O CYS A 1 14.924 20.140 15.758 1.00 0.00 O ATOM 5 CB CYS A 1 18.049 20.488 16.553 1.00 0.00 C ATOM 6 SG CYS A 1 17.149 20.956 18.059 1.00 0.00 S ATOM 0 H1 CYS A 1 17.301 22.584 15.544 1.00 0.00 H new ATOM 0 H2 CYS A 1 17.041 22.120 13.932 1.00 0.00 H new ATOM 0 H3 CYS A 1 15.778 22.010 15.061 1.00 0.00 H new ATOM 0 HA CYS A 1 17.871 20.152 14.468 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.439 19.478 16.680 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.908 21.150 16.441 1.00 0.00 H new ATOM 11 N SER A 2 16.057 18.394 14.925 1.00 0.00 N ATOM 12 CA SER A 2 14.917 17.455 14.901 1.00 0.00 C ATOM 13 C SER A 2 14.413 16.975 16.272 1.00 0.00 C ATOM 14 O SER A 2 13.248 16.599 16.381 1.00 0.00 O ATOM 15 CB SER A 2 15.301 16.235 14.060 1.00 0.00 C ATOM 16 OG SER A 2 16.534 15.681 14.497 1.00 0.00 O ATOM 0 H SER A 2 16.928 17.980 14.593 1.00 0.00 H new ATOM 0 HA SER A 2 14.088 18.020 14.473 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.516 15.482 14.127 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.379 16.522 13.011 1.00 0.00 H new ATOM 0 HG SER A 2 16.757 14.902 13.945 1.00 0.00 H new ATOM 22 N ASN A 3 15.263 16.952 17.305 1.00 0.00 N ATOM 23 CA ASN A 3 14.931 16.575 18.683 1.00 0.00 C ATOM 24 C ASN A 3 15.989 17.127 19.664 1.00 0.00 C ATOM 25 O ASN A 3 16.985 17.727 19.246 1.00 0.00 O ATOM 26 CB ASN A 3 14.758 15.041 18.785 1.00 0.00 C ATOM 27 CG ASN A 3 15.990 14.241 18.395 1.00 0.00 C ATOM 28 OD1 ASN A 3 17.088 14.472 18.866 1.00 0.00 O ATOM 29 ND2 ASN A 3 15.854 13.250 17.546 1.00 0.00 N ATOM 0 H ASN A 3 16.245 17.207 17.198 1.00 0.00 H new ATOM 0 HA ASN A 3 13.979 17.024 18.967 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.484 14.786 19.809 1.00 0.00 H new ATOM 0 HB3 ASN A 3 13.927 14.739 18.148 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.663 12.684 17.289 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.939 13.045 17.143 1.00 0.00 H new ATOM 36 N LEU A 4 15.789 16.922 20.972 1.00 0.00 N ATOM 37 CA LEU A 4 16.712 17.390 22.012 1.00 0.00 C ATOM 38 C LEU A 4 18.135 16.838 21.802 1.00 0.00 C ATOM 39 O LEU A 4 19.102 17.602 21.806 1.00 0.00 O ATOM 40 CB LEU A 4 16.131 17.040 23.396 1.00 0.00 C ATOM 41 CG LEU A 4 16.843 17.736 24.573 1.00 0.00 C ATOM 42 CD1 LEU A 4 16.581 19.243 24.595 1.00 0.00 C ATOM 43 CD2 LEU A 4 16.339 17.156 25.895 1.00 0.00 C ATOM 0 H LEU A 4 14.978 16.424 21.340 1.00 0.00 H new ATOM 0 HA LEU A 4 16.811 18.474 21.949 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.075 17.310 23.413 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.187 15.961 23.539 1.00 0.00 H new ATOM 0 HG LEU A 4 17.912 17.565 24.445 1.00 0.00 H new ATOM 0 HD11 LEU A 4 17.102 19.691 25.441 1.00 0.00 H new ATOM 0 HD12 LEU A 4 16.943 19.689 23.669 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.511 19.425 24.691 1.00 0.00 H new ATOM 0 HD21 LEU A 4 16.844 17.650 26.725 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.264 17.317 25.977 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.549 16.087 25.927 1.00 0.00 H new ATOM 55 N SER A 5 18.266 15.532 21.545 1.00 0.00 N ATOM 56 CA SER A 5 19.550 14.872 21.270 1.00 0.00 C ATOM 57 C SER A 5 20.280 15.479 20.066 1.00 0.00 C ATOM 58 O SER A 5 21.484 15.712 20.162 1.00 0.00 O ATOM 59 CB SER A 5 19.384 13.357 21.109 1.00 0.00 C ATOM 60 OG SER A 5 18.841 12.807 22.297 1.00 0.00 O ATOM 0 H SER A 5 17.472 14.893 21.522 1.00 0.00 H new ATOM 0 HA SER A 5 20.178 15.050 22.143 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.730 13.141 20.265 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.348 12.897 20.891 1.00 0.00 H new ATOM 0 HG SER A 5 18.734 11.839 22.190 1.00 0.00 H new ATOM 66 N THR A 6 19.609 15.779 18.941 1.00 0.00 N ATOM 67 CA THR A 6 20.299 16.418 17.798 1.00 0.00 C ATOM 68 C THR A 6 20.762 17.827 18.162 1.00 0.00 C ATOM 69 O THR A 6 21.813 18.255 17.688 1.00 0.00 O ATOM 70 CB THR A 6 19.542 16.380 16.457 1.00 0.00 C ATOM 71 OG1 THR A 6 18.212 16.828 16.532 1.00 0.00 O ATOM 72 CG2 THR A 6 19.506 14.955 15.912 1.00 0.00 C ATOM 0 H THR A 6 18.616 15.597 18.795 1.00 0.00 H new ATOM 0 HA THR A 6 21.174 15.795 17.611 1.00 0.00 H new ATOM 0 HB THR A 6 20.092 17.059 15.805 1.00 0.00 H new ATOM 0 HG1 THR A 6 17.689 16.422 15.809 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.968 14.942 14.964 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.524 14.599 15.757 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.000 14.305 16.626 1.00 0.00 H new ATOM 80 N CYS A 7 20.031 18.549 19.022 1.00 0.00 N ATOM 81 CA CYS A 7 20.462 19.876 19.464 1.00 0.00 C ATOM 82 C CYS A 7 21.745 19.722 20.312 1.00 0.00 C ATOM 83 O CYS A 7 22.686 20.504 20.150 1.00 0.00 O ATOM 84 CB CYS A 7 19.335 20.592 20.226 1.00 0.00 C ATOM 85 SG CYS A 7 18.497 21.888 19.275 1.00 0.00 S ATOM 0 H CYS A 7 19.146 18.237 19.421 1.00 0.00 H new ATOM 0 HA CYS A 7 20.691 20.503 18.603 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.597 19.853 20.539 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.749 21.033 21.133 1.00 0.00 H new ATOM 90 N VAL A 8 21.818 18.698 21.182 1.00 0.00 N ATOM 91 CA VAL A 8 23.008 18.398 22.003 1.00 0.00 C ATOM 92 C VAL A 8 24.172 18.014 21.087 1.00 0.00 C ATOM 93 O VAL A 8 25.261 18.547 21.271 1.00 0.00 O ATOM 94 CB VAL A 8 22.739 17.326 23.081 1.00 0.00 C ATOM 95 CG1 VAL A 8 24.017 16.939 23.841 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.742 17.851 24.122 1.00 0.00 C ATOM 0 H VAL A 8 21.046 18.049 21.337 1.00 0.00 H new ATOM 0 HA VAL A 8 23.274 19.298 22.557 1.00 0.00 H new ATOM 0 HB VAL A 8 22.345 16.457 22.555 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.780 16.182 24.589 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.750 16.540 23.140 1.00 0.00 H new ATOM 0 HG13 VAL A 8 24.428 17.820 24.333 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.563 17.083 24.875 1.00 0.00 H new ATOM 0 HG22 VAL A 8 22.151 18.740 24.601 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.802 18.103 23.631 1.00 0.00 H new ATOM 106 N LEU A 9 23.964 17.160 20.071 1.00 0.00 N ATOM 107 CA LEU A 9 25.003 16.778 19.097 1.00 0.00 C ATOM 108 C LEU A 9 25.570 18.030 18.400 1.00 0.00 C ATOM 109 O LEU A 9 26.778 18.128 18.168 1.00 0.00 O ATOM 110 CB LEU A 9 24.442 15.779 18.066 1.00 0.00 C ATOM 111 CG LEU A 9 24.214 14.352 18.602 1.00 0.00 C ATOM 112 CD1 LEU A 9 23.393 13.542 17.595 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.532 13.607 18.829 1.00 0.00 C ATOM 0 H LEU A 9 23.064 16.711 19.900 1.00 0.00 H new ATOM 0 HA LEU A 9 25.816 16.287 19.632 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.496 16.164 17.686 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.128 15.728 17.220 1.00 0.00 H new ATOM 0 HG LEU A 9 23.690 14.452 19.553 1.00 0.00 H new ATOM 0 HD11 LEU A 9 23.236 12.535 17.980 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.429 14.026 17.439 1.00 0.00 H new ATOM 0 HD13 LEU A 9 23.929 13.488 16.648 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.324 12.606 19.207 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.075 13.534 17.887 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.137 14.150 19.555 1.00 0.00 H new ATOM 125 N GLY A 10 24.713 19.024 18.130 1.00 0.00 N ATOM 126 CA GLY A 10 25.095 20.309 17.548 1.00 0.00 C ATOM 127 C GLY A 10 25.996 21.077 18.522 1.00 0.00 C ATOM 128 O GLY A 10 27.064 21.542 18.127 1.00 0.00 O ATOM 0 H GLY A 10 23.713 18.951 18.316 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.617 20.150 16.605 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.204 20.896 17.324 1.00 0.00 H new ATOM 132 N LYS A 11 25.589 21.190 19.796 1.00 0.00 N ATOM 133 CA LYS A 11 26.370 21.844 20.864 1.00 0.00 C ATOM 134 C LYS A 11 27.733 21.150 21.017 1.00 0.00 C ATOM 135 O LYS A 11 28.755 21.828 21.004 1.00 0.00 O ATOM 136 CB LYS A 11 25.569 21.905 22.181 1.00 0.00 C ATOM 137 CG LYS A 11 24.589 23.093 22.183 1.00 0.00 C ATOM 138 CD LYS A 11 23.693 23.155 23.435 1.00 0.00 C ATOM 139 CE LYS A 11 23.006 24.531 23.519 1.00 0.00 C ATOM 140 NZ LYS A 11 22.103 24.668 24.694 1.00 0.00 N ATOM 0 H LYS A 11 24.694 20.824 20.121 1.00 0.00 H new ATOM 0 HA LYS A 11 26.566 22.880 20.586 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.017 20.975 22.317 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.255 21.995 23.023 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.156 24.021 22.107 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.957 23.032 21.297 1.00 0.00 H new ATOM 0 HD2 LYS A 11 22.942 22.366 23.395 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.291 22.982 24.330 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.769 25.308 23.564 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.433 24.699 22.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.673 25.615 24.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.355 23.948 24.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.650 24.538 25.569 1.00 0.00 H new ATOM 154 N LEU A 12 27.773 19.816 21.086 1.00 0.00 N ATOM 155 CA LEU A 12 29.022 19.040 21.176 1.00 0.00 C ATOM 156 C LEU A 12 29.926 19.315 19.964 1.00 0.00 C ATOM 157 O LEU A 12 31.132 19.470 20.129 1.00 0.00 O ATOM 158 CB LEU A 12 28.729 17.532 21.302 1.00 0.00 C ATOM 159 CG LEU A 12 28.059 17.089 22.614 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.790 15.583 22.561 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.922 17.372 23.846 1.00 0.00 C ATOM 0 H LEU A 12 26.934 19.236 21.081 1.00 0.00 H new ATOM 0 HA LEU A 12 29.549 19.359 22.075 1.00 0.00 H new ATOM 0 HB2 LEU A 12 28.090 17.234 20.471 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.667 16.988 21.193 1.00 0.00 H new ATOM 0 HG LEU A 12 27.136 17.662 22.707 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.315 15.265 23.489 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.131 15.360 21.722 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.732 15.049 22.434 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.398 17.038 24.742 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.868 16.837 23.758 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.116 18.442 23.916 1.00 0.00 H new ATOM 173 N SER A 13 29.356 19.400 18.754 1.00 0.00 N ATOM 174 CA SER A 13 30.104 19.716 17.525 1.00 0.00 C ATOM 175 C SER A 13 30.708 21.124 17.597 1.00 0.00 C ATOM 176 O SER A 13 31.862 21.312 17.212 1.00 0.00 O ATOM 177 CB SER A 13 29.221 19.572 16.284 1.00 0.00 C ATOM 178 OG SER A 13 28.735 18.248 16.185 1.00 0.00 O ATOM 0 H SER A 13 28.359 19.251 18.598 1.00 0.00 H new ATOM 0 HA SER A 13 30.919 18.997 17.442 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.386 20.271 16.339 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.791 19.826 15.391 1.00 0.00 H new ATOM 0 HG SER A 13 28.044 18.101 16.864 1.00 0.00 H new ATOM 184 N GLN A 14 29.954 22.098 18.122 1.00 0.00 N ATOM 185 CA GLN A 14 30.410 23.478 18.313 1.00 0.00 C ATOM 186 C GLN A 14 31.605 23.502 19.279 1.00 0.00 C ATOM 187 O GLN A 14 32.657 24.051 18.944 1.00 0.00 O ATOM 188 CB GLN A 14 29.258 24.362 18.841 1.00 0.00 C ATOM 189 CG GLN A 14 28.681 25.317 17.786 1.00 0.00 C ATOM 190 CD GLN A 14 28.034 24.609 16.602 1.00 0.00 C ATOM 191 OE1 GLN A 14 28.678 24.260 15.624 1.00 0.00 O ATOM 192 NE2 GLN A 14 26.732 24.422 16.616 1.00 0.00 N ATOM 0 H GLN A 14 28.994 21.945 18.431 1.00 0.00 H new ATOM 0 HA GLN A 14 30.729 23.882 17.352 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.460 23.720 19.213 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.618 24.945 19.688 1.00 0.00 H new ATOM 0 HG2 GLN A 14 27.941 25.962 18.260 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.479 25.963 17.419 1.00 0.00 H new ATOM 0 HE21 GLN A 14 26.184 24.709 17.427 1.00 0.00 H new ATOM 0 HE22 GLN A 14 26.270 23.990 15.816 1.00 0.00 H new ATOM 201 N GLU A 15 31.483 22.865 20.452 1.00 0.00 N ATOM 202 CA GLU A 15 32.584 22.778 21.414 1.00 0.00 C ATOM 203 C GLU A 15 33.790 22.029 20.821 1.00 0.00 C ATOM 204 O GLU A 15 34.919 22.483 20.977 1.00 0.00 O ATOM 205 CB GLU A 15 32.131 22.204 22.768 1.00 0.00 C ATOM 206 CG GLU A 15 30.962 22.950 23.443 1.00 0.00 C ATOM 207 CD GLU A 15 31.006 24.476 23.276 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.789 25.160 23.970 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.281 25.034 22.424 1.00 0.00 O ATOM 0 H GLU A 15 30.627 22.401 20.756 1.00 0.00 H new ATOM 0 HA GLU A 15 32.917 23.795 21.620 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.841 21.163 22.624 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.983 22.206 23.448 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.023 22.578 23.032 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.961 22.712 24.507 1.00 0.00 H new ATOM 216 N LEU A 16 33.586 20.931 20.079 1.00 0.00 N ATOM 217 CA LEU A 16 34.676 20.186 19.424 1.00 0.00 C ATOM 218 C LEU A 16 35.404 21.080 18.402 1.00 0.00 C ATOM 219 O LEU A 16 36.614 20.939 18.206 1.00 0.00 O ATOM 220 CB LEU A 16 34.150 18.895 18.775 1.00 0.00 C ATOM 221 CG LEU A 16 33.946 17.741 19.776 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.099 16.638 19.140 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.281 17.112 20.195 1.00 0.00 C ATOM 0 H LEU A 16 32.661 20.533 19.915 1.00 0.00 H new ATOM 0 HA LEU A 16 35.399 19.894 20.185 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.203 19.107 18.280 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.849 18.575 18.002 1.00 0.00 H new ATOM 0 HG LEU A 16 33.451 18.163 20.650 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.961 15.827 19.855 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.127 17.043 18.858 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.605 16.257 18.253 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.096 16.302 20.901 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.789 16.717 19.315 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.908 17.869 20.667 1.00 0.00 H new ATOM 235 N HIS A 17 34.697 22.017 17.757 1.00 0.00 N ATOM 236 CA HIS A 17 35.297 22.972 16.821 1.00 0.00 C ATOM 237 C HIS A 17 36.144 23.981 17.621 1.00 0.00 C ATOM 238 O HIS A 17 37.268 24.295 17.223 1.00 0.00 O ATOM 239 CB HIS A 17 34.211 23.643 15.969 1.00 0.00 C ATOM 240 CG HIS A 17 34.783 24.380 14.785 1.00 0.00 C ATOM 241 ND1 HIS A 17 34.918 23.878 13.507 1.00 0.00 N ATOM 242 CD2 HIS A 17 35.292 25.652 14.788 1.00 0.00 C ATOM 243 CE1 HIS A 17 35.495 24.832 12.755 1.00 0.00 C ATOM 244 NE2 HIS A 17 35.714 25.935 13.487 1.00 0.00 N ATOM 0 H HIS A 17 33.690 22.133 17.871 1.00 0.00 H new ATOM 0 HA HIS A 17 35.957 22.460 16.120 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.509 22.886 15.618 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.646 24.339 16.588 1.00 0.00 H new ATOM 0 HD2 HIS A 17 35.355 26.314 15.639 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.746 24.725 11.710 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.113 26.813 13.156 1.00 0.00 H new ATOM 252 N LYS A 18 35.645 24.471 18.770 1.00 0.00 N ATOM 253 CA LYS A 18 36.381 25.392 19.660 1.00 0.00 C ATOM 254 C LYS A 18 37.645 24.698 20.173 1.00 0.00 C ATOM 255 O LYS A 18 38.713 25.297 20.132 1.00 0.00 O ATOM 256 CB LYS A 18 35.526 25.858 20.849 1.00 0.00 C ATOM 257 CG LYS A 18 34.325 26.736 20.470 1.00 0.00 C ATOM 258 CD LYS A 18 33.509 27.031 21.735 1.00 0.00 C ATOM 259 CE LYS A 18 32.145 27.653 21.427 1.00 0.00 C ATOM 260 NZ LYS A 18 31.261 27.566 22.613 1.00 0.00 N ATOM 0 H LYS A 18 34.712 24.238 19.111 1.00 0.00 H new ATOM 0 HA LYS A 18 36.643 26.277 19.081 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.163 24.980 21.384 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.161 26.413 21.540 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.666 27.666 20.016 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.705 26.229 19.731 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.364 26.106 22.293 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.074 27.706 22.378 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.271 28.695 21.134 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.685 27.138 20.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.552 26.820 22.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 31.830 27.340 23.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.780 28.477 22.755 1.00 0.00 H new ATOM 274 N LEU A 19 37.557 23.424 20.579 1.00 0.00 N ATOM 275 CA LEU A 19 38.702 22.625 21.033 1.00 0.00 C ATOM 276 C LEU A 19 39.756 22.543 19.916 1.00 0.00 C ATOM 277 O LEU A 19 40.942 22.765 20.158 1.00 0.00 O ATOM 278 CB LEU A 19 38.244 21.234 21.513 1.00 0.00 C ATOM 279 CG LEU A 19 37.435 21.226 22.827 1.00 0.00 C ATOM 280 CD1 LEU A 19 36.956 19.806 23.131 1.00 0.00 C ATOM 281 CD2 LEU A 19 38.246 21.718 24.026 1.00 0.00 C ATOM 0 H LEU A 19 36.675 22.912 20.601 1.00 0.00 H new ATOM 0 HA LEU A 19 39.166 23.113 21.890 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.639 20.778 20.730 1.00 0.00 H new ATOM 0 HB3 LEU A 19 39.124 20.604 21.643 1.00 0.00 H new ATOM 0 HG LEU A 19 36.596 21.906 22.678 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.385 19.806 24.060 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.324 19.453 22.316 1.00 0.00 H new ATOM 0 HD13 LEU A 19 37.817 19.146 23.234 1.00 0.00 H new ATOM 0 HD21 LEU A 19 37.625 21.690 24.921 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.115 21.075 24.167 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.577 22.741 23.846 1.00 0.00 H new ATOM 293 N GLN A 20 39.336 22.260 18.677 1.00 0.00 N ATOM 294 CA GLN A 20 40.244 22.210 17.527 1.00 0.00 C ATOM 295 C GLN A 20 40.870 23.599 17.267 1.00 0.00 C ATOM 296 O GLN A 20 42.025 23.680 16.847 1.00 0.00 O ATOM 297 CB GLN A 20 39.525 21.616 16.303 1.00 0.00 C ATOM 298 CG GLN A 20 39.479 20.084 16.449 1.00 0.00 C ATOM 299 CD GLN A 20 38.522 19.424 15.472 1.00 0.00 C ATOM 300 OE1 GLN A 20 38.905 18.839 14.470 1.00 0.00 O ATOM 301 NE2 GLN A 20 37.242 19.460 15.753 1.00 0.00 N ATOM 0 H GLN A 20 38.363 22.060 18.445 1.00 0.00 H new ATOM 0 HA GLN A 20 41.077 21.542 17.746 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.515 22.018 16.227 1.00 0.00 H new ATOM 0 HB3 GLN A 20 40.048 21.892 15.387 1.00 0.00 H new ATOM 0 HG2 GLN A 20 40.480 19.680 16.298 1.00 0.00 H new ATOM 0 HG3 GLN A 20 39.183 19.830 17.467 1.00 0.00 H new ATOM 0 HE21 GLN A 20 36.917 19.947 16.588 1.00 0.00 H new ATOM 0 HE22 GLN A 20 36.571 19.001 15.136 1.00 0.00 H new ATOM 310 N THR A 21 40.147 24.683 17.569 1.00 0.00 N ATOM 311 CA THR A 21 40.636 26.055 17.439 1.00 0.00 C ATOM 312 C THR A 21 41.723 26.279 18.500 1.00 0.00 C ATOM 313 O THR A 21 42.798 26.780 18.176 1.00 0.00 O ATOM 314 CB THR A 21 39.504 27.101 17.583 1.00 0.00 C ATOM 315 OG1 THR A 21 38.434 26.803 16.712 1.00 0.00 O ATOM 316 CG2 THR A 21 39.978 28.507 17.225 1.00 0.00 C ATOM 0 H THR A 21 39.190 24.628 17.916 1.00 0.00 H new ATOM 0 HA THR A 21 41.046 26.189 16.438 1.00 0.00 H new ATOM 0 HB THR A 21 39.191 27.063 18.626 1.00 0.00 H new ATOM 0 HG1 THR A 21 38.027 25.951 16.973 1.00 0.00 H new ATOM 0 HG21 THR A 21 39.153 29.209 17.340 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.794 28.795 17.887 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.326 28.522 16.192 1.00 0.00 H new ATOM 324 N TYR A 22 41.501 25.849 19.759 1.00 0.00 N ATOM 325 CA TYR A 22 42.481 25.939 20.841 1.00 0.00 C ATOM 326 C TYR A 22 43.748 25.157 20.482 1.00 0.00 C ATOM 327 O TYR A 22 44.860 25.639 20.707 1.00 0.00 O ATOM 328 CB TYR A 22 41.902 25.400 22.180 1.00 0.00 C ATOM 329 CG TYR A 22 40.638 26.030 22.742 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.234 27.342 22.419 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.888 25.278 23.664 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.065 27.881 22.998 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.720 25.810 24.244 1.00 0.00 C ATOM 334 CZ TYR A 22 38.304 27.115 23.905 1.00 0.00 C ATOM 335 OH TYR A 22 37.182 27.635 24.467 1.00 0.00 O ATOM 0 H TYR A 22 40.620 25.424 20.048 1.00 0.00 H new ATOM 0 HA TYR A 22 42.728 26.993 20.971 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.709 24.335 22.050 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.681 25.493 22.937 1.00 0.00 H new ATOM 0 HD1 TYR A 22 40.818 27.933 21.730 1.00 0.00 H new ATOM 0 HD2 TYR A 22 40.211 24.282 23.930 1.00 0.00 H new ATOM 0 HE1 TYR A 22 38.752 28.883 22.746 1.00 0.00 H new ATOM 0 HE2 TYR A 22 38.146 25.222 24.945 1.00 0.00 H new ATOM 0 HH TYR A 22 36.779 26.973 25.066 1.00 0.00 H new ATOM 345 N LEU A 23 43.595 23.957 19.900 1.00 0.00 N ATOM 346 CA LEU A 23 44.702 23.108 19.447 1.00 0.00 C ATOM 347 C LEU A 23 45.537 23.836 18.391 1.00 0.00 C ATOM 348 O LEU A 23 46.770 23.863 18.458 1.00 0.00 O ATOM 349 CB LEU A 23 44.172 21.744 18.941 1.00 0.00 C ATOM 350 CG LEU A 23 43.684 20.785 20.044 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.927 19.610 19.421 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.842 20.197 20.858 1.00 0.00 C ATOM 0 H LEU A 23 42.678 23.544 19.729 1.00 0.00 H new ATOM 0 HA LEU A 23 45.360 22.901 20.291 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.350 21.925 18.248 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.963 21.251 18.376 1.00 0.00 H new ATOM 0 HG LEU A 23 43.043 21.372 20.701 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.586 18.938 20.209 1.00 0.00 H new ATOM 0 HD12 LEU A 23 42.067 19.985 18.866 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.588 19.069 18.744 1.00 0.00 H new ATOM 0 HD21 LEU A 23 44.447 19.528 21.622 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.506 19.640 20.197 1.00 0.00 H new ATOM 0 HD23 LEU A 23 45.398 21.004 21.335 1.00 0.00 H new ATOM 364 N ALA A 24 44.877 24.472 17.413 1.00 0.00 N ATOM 365 CA ALA A 24 45.532 25.259 16.371 1.00 0.00 C ATOM 366 C ALA A 24 46.305 26.441 16.988 1.00 0.00 C ATOM 367 O ALA A 24 47.480 26.635 16.685 1.00 0.00 O ATOM 368 CB ALA A 24 44.484 25.729 15.353 1.00 0.00 C ATOM 0 H ALA A 24 43.861 24.451 17.327 1.00 0.00 H new ATOM 0 HA ALA A 24 46.262 24.640 15.849 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.971 26.317 14.575 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.999 24.862 14.904 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.737 26.342 15.857 1.00 0.00 H new ATOM 374 N THR A 25 45.686 27.197 17.904 1.00 0.00 N ATOM 375 CA THR A 25 46.336 28.316 18.613 1.00 0.00 C ATOM 376 C THR A 25 47.563 27.854 19.400 1.00 0.00 C ATOM 377 O THR A 25 48.633 28.446 19.257 1.00 0.00 O ATOM 378 CB THR A 25 45.343 29.060 19.521 1.00 0.00 C ATOM 379 OG1 THR A 25 44.296 29.573 18.729 1.00 0.00 O ATOM 380 CG2 THR A 25 45.951 30.268 20.237 1.00 0.00 C ATOM 0 H THR A 25 44.714 27.052 18.178 1.00 0.00 H new ATOM 0 HA THR A 25 46.681 29.017 17.853 1.00 0.00 H new ATOM 0 HB THR A 25 45.017 28.333 20.265 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.717 28.838 18.437 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.192 30.742 20.859 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.780 29.940 20.864 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.314 30.983 19.499 1.00 0.00 H new ATOM 388 N ASN A 26 47.454 26.784 20.196 1.00 0.00 N ATOM 389 CA ASN A 26 48.581 26.290 20.991 1.00 0.00 C ATOM 390 C ASN A 26 49.725 25.736 20.120 1.00 0.00 C ATOM 391 O ASN A 26 50.893 26.007 20.395 1.00 0.00 O ATOM 392 CB ASN A 26 48.091 25.277 22.037 1.00 0.00 C ATOM 393 CG ASN A 26 49.074 25.189 23.194 1.00 0.00 C ATOM 394 OD1 ASN A 26 50.153 24.626 23.097 1.00 0.00 O ATOM 395 ND2 ASN A 26 48.754 25.780 24.322 1.00 0.00 N ATOM 0 H ASN A 26 46.596 26.244 20.306 1.00 0.00 H new ATOM 0 HA ASN A 26 49.011 27.139 21.523 1.00 0.00 H new ATOM 0 HB2 ASN A 26 47.110 25.574 22.407 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.974 24.296 21.576 1.00 0.00 H new ATOM 0 HD21 ASN A 26 49.405 25.766 25.107 1.00 0.00 H new ATOM 0 HD22 ASN A 26 47.855 26.253 24.413 1.00 0.00 H new ATOM 402 N THR A 27 49.416 24.990 19.047 1.00 0.00 N ATOM 403 CA THR A 27 50.432 24.451 18.121 1.00 0.00 C ATOM 404 C THR A 27 51.095 25.528 17.253 1.00 0.00 C ATOM 405 O THR A 27 52.290 25.424 16.987 1.00 0.00 O ATOM 406 CB THR A 27 49.900 23.335 17.212 1.00 0.00 C ATOM 407 OG1 THR A 27 48.727 23.733 16.545 1.00 0.00 O ATOM 408 CG2 THR A 27 49.593 22.054 17.985 1.00 0.00 C ATOM 0 H THR A 27 48.459 24.743 18.795 1.00 0.00 H new ATOM 0 HA THR A 27 51.185 24.026 18.785 1.00 0.00 H new ATOM 0 HB THR A 27 50.694 23.137 16.492 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.973 23.717 17.171 1.00 0.00 H new ATOM 0 HG21 THR A 27 49.220 21.295 17.298 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.502 21.693 18.466 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.838 22.259 18.744 1.00 0.00 H new ATOM 416 N GLY A 28 50.376 26.590 16.866 1.00 0.00 N ATOM 417 CA GLY A 28 50.886 27.678 16.019 1.00 0.00 C ATOM 418 C GLY A 28 51.492 28.866 16.772 1.00 0.00 C ATOM 419 O GLY A 28 52.378 29.540 16.243 1.00 0.00 O ATOM 0 H GLY A 28 49.402 26.720 17.139 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.643 27.270 15.349 1.00 0.00 H new ATOM 0 HA3 GLY A 28 50.070 28.043 15.395 1.00 0.00 H new ATOM 423 N SER A 29 51.099 29.139 18.026 1.00 0.00 N ATOM 424 CA SER A 29 51.604 30.272 18.823 1.00 0.00 C ATOM 425 C SER A 29 51.577 30.048 20.349 1.00 0.00 C ATOM 426 O SER A 29 51.535 31.011 21.110 1.00 0.00 O ATOM 427 CB SER A 29 50.858 31.568 18.440 1.00 0.00 C ATOM 428 OG SER A 29 51.012 31.869 17.060 1.00 0.00 O ATOM 0 H SER A 29 50.412 28.572 18.523 1.00 0.00 H new ATOM 0 HA SER A 29 52.661 30.365 18.572 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.799 31.462 18.674 1.00 0.00 H new ATOM 0 HB3 SER A 29 51.236 32.397 19.039 1.00 0.00 H new ATOM 0 HG SER A 29 50.527 32.694 16.849 1.00 0.00 H new ATOM 434 N GLY A 30 51.594 28.796 20.811 1.00 0.00 N ATOM 435 CA GLY A 30 51.610 28.435 22.239 1.00 0.00 C ATOM 436 C GLY A 30 52.898 27.706 22.660 1.00 0.00 C ATOM 437 O GLY A 30 53.827 28.329 23.182 1.00 0.00 O ATOM 0 H GLY A 30 51.597 27.984 20.194 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.498 29.339 22.838 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.752 27.800 22.457 1.00 0.00 H new ATOM 441 N THR A 31 52.972 26.390 22.409 1.00 0.00 N ATOM 442 CA THR A 31 54.163 25.581 22.751 1.00 0.00 C ATOM 443 C THR A 31 55.256 25.528 21.654 1.00 0.00 C ATOM 444 O THR A 31 56.372 25.963 21.957 1.00 0.00 O ATOM 445 CB THR A 31 53.811 24.208 23.362 1.00 0.00 C ATOM 446 OG1 THR A 31 52.712 23.558 22.766 1.00 0.00 O ATOM 447 CG2 THR A 31 53.434 24.333 24.839 1.00 0.00 C ATOM 0 H THR A 31 52.221 25.858 21.969 1.00 0.00 H new ATOM 0 HA THR A 31 54.647 26.138 23.553 1.00 0.00 H new ATOM 0 HB THR A 31 54.719 23.628 23.195 1.00 0.00 H new ATOM 0 HG1 THR A 31 51.890 24.049 22.973 1.00 0.00 H new ATOM 0 HG21 THR A 31 53.192 23.348 25.237 1.00 0.00 H new ATOM 0 HG22 THR A 31 54.273 24.753 25.394 1.00 0.00 H new ATOM 0 HG23 THR A 31 52.568 24.988 24.939 1.00 0.00 H new ATOM 455 N PRO A 32 55.017 25.085 20.397 1.00 0.00 N ATOM 456 CA PRO A 32 56.037 25.070 19.331 1.00 0.00 C ATOM 457 C PRO A 32 56.304 26.442 18.674 1.00 0.00 C ATOM 458 O PRO A 32 57.366 26.676 18.095 1.00 0.00 O ATOM 459 CB PRO A 32 55.518 24.085 18.268 1.00 0.00 C ATOM 460 CG PRO A 32 54.275 23.452 18.886 1.00 0.00 C ATOM 461 CD PRO A 32 53.794 24.531 19.847 1.00 0.00 C ATOM 0 HA PRO A 32 56.992 24.781 19.770 1.00 0.00 H new ATOM 0 HB2 PRO A 32 55.277 24.600 17.338 1.00 0.00 H new ATOM 0 HB3 PRO A 32 56.268 23.331 18.030 1.00 0.00 H new ATOM 0 HG2 PRO A 32 53.523 23.216 18.133 1.00 0.00 H new ATOM 0 HG3 PRO A 32 54.509 22.522 19.405 1.00 0.00 H new ATOM 0 HD2 PRO A 32 53.208 25.292 19.331 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.158 24.114 20.628 1.00 0.00 H new HETATM 469 N NH2 A 33 55.348 27.366 18.742 1.00 0.00 N TER 472 NH2 A 33