USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 hydrogens (0 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 34 SER OG : rot -138:sc= 0.811 USER MOD Set 1.2: A 37 THR OG1 : rot -169:sc= 0.403 USER MOD Set 2.1: A 3 ASN : amide:sc= -0.0807 K(o=-4.4,f=-5.8) USER MOD Set 2.2: A 7 ASN : amide:sc= -4.31 K(o=-4.4,f=1.2) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.211 X(o=-0.21,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 159:sc=-0.000974 (180deg=-0.999) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -99:sc= 0.589! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -164:sc= -0.0208 (180deg=-0.359) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -3.73! K(o=-3.7!,f=-1.5) USER MOD Single : A 46 HIS : no HD1:sc= -0.138 X(o=-0.14,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.828 -21.067 7.683 1.00 0.00 N ATOM 2 CA ALA A 1 10.343 -19.667 7.847 1.00 0.00 C ATOM 3 C ALA A 1 10.426 -18.943 6.508 1.00 0.00 C ATOM 4 O ALA A 1 11.499 -18.848 5.910 1.00 0.00 O ATOM 5 CB ALA A 1 11.209 -18.950 8.884 1.00 0.00 C ATOM 0 H1 ALA A 1 10.772 -21.563 8.595 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.236 -21.560 6.984 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.815 -21.056 7.355 1.00 0.00 H new ATOM 0 HA ALA A 1 9.307 -19.672 8.187 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.857 -17.926 9.006 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.142 -19.473 9.838 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.246 -18.940 8.548 1.00 0.00 H new ATOM 10 N ASP A 2 9.289 -18.437 6.044 1.00 0.00 N ATOM 11 CA ASP A 2 9.245 -17.724 4.771 1.00 0.00 C ATOM 12 C ASP A 2 9.120 -16.222 5.002 1.00 0.00 C ATOM 13 O ASP A 2 8.016 -15.694 5.133 1.00 0.00 O ATOM 14 CB ASP A 2 8.057 -18.216 3.940 1.00 0.00 C ATOM 15 CG ASP A 2 8.193 -19.710 3.670 1.00 0.00 C ATOM 16 OD1 ASP A 2 8.176 -20.469 4.625 1.00 0.00 O ATOM 17 OD2 ASP A 2 8.313 -20.075 2.511 1.00 0.00 O ATOM 0 H ASP A 2 8.392 -18.506 6.525 1.00 0.00 H new ATOM 0 HA ASP A 2 10.172 -17.920 4.233 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.125 -18.017 4.469 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.011 -17.670 2.997 1.00 0.00 H new ATOM 22 N ASN A 3 10.259 -15.539 5.047 1.00 0.00 N ATOM 23 CA ASN A 3 10.265 -14.097 5.260 1.00 0.00 C ATOM 24 C ASN A 3 11.396 -13.443 4.471 1.00 0.00 C ATOM 25 O ASN A 3 12.558 -13.498 4.871 1.00 0.00 O ATOM 26 CB ASN A 3 10.437 -13.789 6.749 1.00 0.00 C ATOM 27 CG ASN A 3 9.216 -13.037 7.270 1.00 0.00 C ATOM 28 OD1 ASN A 3 8.967 -11.902 6.866 1.00 0.00 O ATOM 29 ND2 ASN A 3 8.436 -13.607 8.148 1.00 0.00 N ATOM 0 H ASN A 3 11.183 -15.957 4.940 1.00 0.00 H new ATOM 0 HA ASN A 3 9.314 -13.694 4.913 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.570 -14.716 7.308 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.336 -13.192 6.904 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.617 -13.111 8.501 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.645 -14.548 8.481 1.00 0.00 H new ATOM 36 N LYS A 4 11.045 -12.827 3.346 1.00 0.00 N ATOM 37 CA LYS A 4 12.037 -12.167 2.503 1.00 0.00 C ATOM 38 C LYS A 4 11.395 -11.040 1.701 1.00 0.00 C ATOM 39 O LYS A 4 11.071 -9.985 2.245 1.00 0.00 O ATOM 40 CB LYS A 4 12.672 -13.184 1.550 1.00 0.00 C ATOM 41 CG LYS A 4 11.603 -14.171 1.076 1.00 0.00 C ATOM 42 CD LYS A 4 12.179 -15.053 -0.033 1.00 0.00 C ATOM 43 CE LYS A 4 11.113 -16.043 -0.507 1.00 0.00 C ATOM 44 NZ LYS A 4 10.336 -15.438 -1.626 1.00 0.00 N ATOM 0 H LYS A 4 10.088 -12.771 2.999 1.00 0.00 H new ATOM 0 HA LYS A 4 12.809 -11.743 3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.114 -12.672 0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.478 -13.718 2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.268 -14.789 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.731 -13.630 0.709 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.512 -14.435 -0.867 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.053 -15.592 0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.583 -16.970 -0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.446 -16.298 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.611 -16.110 -1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.876 -14.565 -1.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.978 -15.216 -2.414 1.00 0.00 H new ATOM 58 N CYS A 5 11.216 -11.270 0.407 1.00 0.00 N ATOM 59 CA CYS A 5 10.613 -10.269 -0.461 1.00 0.00 C ATOM 60 C CYS A 5 9.140 -10.078 -0.113 1.00 0.00 C ATOM 61 O CYS A 5 8.483 -9.173 -0.627 1.00 0.00 O ATOM 62 CB CYS A 5 10.743 -10.697 -1.921 1.00 0.00 C ATOM 63 SG CYS A 5 11.932 -12.053 -2.057 1.00 0.00 S ATOM 0 H CYS A 5 11.478 -12.137 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 5 11.136 -9.324 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.773 -11.012 -2.305 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.068 -9.853 -2.530 1.00 0.00 H new ATOM 68 N GLU A 6 8.631 -10.935 0.766 1.00 0.00 N ATOM 69 CA GLU A 6 7.235 -10.849 1.179 1.00 0.00 C ATOM 70 C GLU A 6 7.120 -10.166 2.539 1.00 0.00 C ATOM 71 O GLU A 6 6.037 -10.094 3.118 1.00 0.00 O ATOM 72 CB GLU A 6 6.624 -12.249 1.255 1.00 0.00 C ATOM 73 CG GLU A 6 7.304 -13.044 2.371 1.00 0.00 C ATOM 74 CD GLU A 6 7.665 -14.439 1.871 1.00 0.00 C ATOM 75 OE1 GLU A 6 8.452 -14.528 0.943 1.00 0.00 O ATOM 76 OE2 GLU A 6 7.152 -15.396 2.424 1.00 0.00 O ATOM 0 H GLU A 6 9.159 -11.691 1.203 1.00 0.00 H new ATOM 0 HA GLU A 6 6.693 -10.258 0.441 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.553 -12.180 1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.747 -12.763 0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.202 -12.524 2.704 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.641 -13.118 3.233 1.00 0.00 H new ATOM 83 N ASN A 7 8.245 -9.666 3.042 1.00 0.00 N ATOM 84 CA ASN A 7 8.258 -8.989 4.333 1.00 0.00 C ATOM 85 C ASN A 7 7.810 -7.540 4.181 1.00 0.00 C ATOM 86 O ASN A 7 6.781 -7.138 4.723 1.00 0.00 O ATOM 87 CB ASN A 7 9.666 -9.030 4.930 1.00 0.00 C ATOM 88 CG ASN A 7 9.641 -8.502 6.359 1.00 0.00 C ATOM 89 OD1 ASN A 7 9.454 -9.271 7.303 1.00 0.00 O ATOM 90 ND2 ASN A 7 9.822 -7.229 6.578 1.00 0.00 N ATOM 0 H ASN A 7 9.152 -9.716 2.579 1.00 0.00 H new ATOM 0 HA ASN A 7 7.566 -9.504 5.000 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.046 -10.052 4.918 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.345 -8.430 4.324 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.809 -6.869 7.532 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.977 -6.594 5.795 1.00 0.00 H new ATOM 97 N SER A 8 8.590 -6.759 3.439 1.00 0.00 N ATOM 98 CA SER A 8 8.263 -5.355 3.221 1.00 0.00 C ATOM 99 C SER A 8 8.798 -4.883 1.871 1.00 0.00 C ATOM 100 O SER A 8 9.742 -5.459 1.330 1.00 0.00 O ATOM 101 CB SER A 8 8.865 -4.500 4.337 1.00 0.00 C ATOM 102 OG SER A 8 7.820 -4.006 5.165 1.00 0.00 O ATOM 0 H SER A 8 9.446 -7.072 2.982 1.00 0.00 H new ATOM 0 HA SER A 8 7.178 -5.249 3.226 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.564 -5.092 4.928 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.430 -3.671 3.911 1.00 0.00 H new ATOM 0 HG SER A 8 8.202 -3.459 5.883 1.00 0.00 H new ATOM 108 N LEU A 9 8.190 -3.830 1.337 1.00 0.00 N ATOM 109 CA LEU A 9 8.615 -3.285 0.052 1.00 0.00 C ATOM 110 C LEU A 9 10.058 -2.797 0.130 1.00 0.00 C ATOM 111 O LEU A 9 10.816 -2.914 -0.833 1.00 0.00 O ATOM 112 CB LEU A 9 7.703 -2.126 -0.352 1.00 0.00 C ATOM 113 CG LEU A 9 7.390 -1.266 0.875 1.00 0.00 C ATOM 114 CD1 LEU A 9 7.480 0.212 0.499 1.00 0.00 C ATOM 115 CD2 LEU A 9 5.977 -1.583 1.369 1.00 0.00 C ATOM 0 H LEU A 9 7.407 -3.339 1.769 1.00 0.00 H new ATOM 0 HA LEU A 9 8.550 -4.075 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.186 -1.521 -1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.779 -2.511 -0.784 1.00 0.00 H new ATOM 0 HG LEU A 9 8.109 -1.482 1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.257 0.824 1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.486 0.437 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.761 0.431 -0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.751 -0.972 2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.258 -1.366 0.579 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.913 -2.637 1.638 1.00 0.00 H new ATOM 127 N ARG A 10 10.433 -2.256 1.284 1.00 0.00 N ATOM 128 CA ARG A 10 11.792 -1.761 1.477 1.00 0.00 C ATOM 129 C ARG A 10 12.808 -2.849 1.149 1.00 0.00 C ATOM 130 O ARG A 10 13.777 -2.611 0.429 1.00 0.00 O ATOM 131 CB ARG A 10 11.979 -1.307 2.928 1.00 0.00 C ATOM 132 CG ARG A 10 11.182 -0.024 3.169 1.00 0.00 C ATOM 133 CD ARG A 10 12.132 1.174 3.178 1.00 0.00 C ATOM 134 NE ARG A 10 11.376 2.418 3.269 1.00 0.00 N ATOM 135 CZ ARG A 10 11.983 3.597 3.212 1.00 0.00 C ATOM 136 NH1 ARG A 10 13.280 3.658 3.072 1.00 0.00 N ATOM 137 NH2 ARG A 10 11.285 4.697 3.297 1.00 0.00 N ATOM 0 H ARG A 10 9.822 -2.149 2.094 1.00 0.00 H new ATOM 0 HA ARG A 10 11.951 -0.916 0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.645 -2.089 3.610 1.00 0.00 H new ATOM 0 HB3 ARG A 10 13.036 -1.135 3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.430 0.101 2.390 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.650 -0.087 4.118 1.00 0.00 H new ATOM 0 HD2 ARG A 10 12.819 1.096 4.020 1.00 0.00 H new ATOM 0 HD3 ARG A 10 12.737 1.174 2.272 1.00 0.00 H new ATOM 0 HE ARG A 10 10.363 2.381 3.378 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.827 2.799 3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.746 4.564 3.028 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.272 4.651 3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.753 5.602 3.253 1.00 0.00 H new ATOM 151 N ARG A 11 12.581 -4.044 1.685 1.00 0.00 N ATOM 152 CA ARG A 11 13.488 -5.162 1.447 1.00 0.00 C ATOM 153 C ARG A 11 13.485 -5.552 -0.028 1.00 0.00 C ATOM 154 O ARG A 11 14.532 -5.858 -0.602 1.00 0.00 O ATOM 155 CB ARG A 11 13.070 -6.366 2.296 1.00 0.00 C ATOM 156 CG ARG A 11 12.566 -5.882 3.659 1.00 0.00 C ATOM 157 CD ARG A 11 13.024 -6.852 4.747 1.00 0.00 C ATOM 158 NE ARG A 11 12.389 -6.520 6.017 1.00 0.00 N ATOM 159 CZ ARG A 11 12.693 -7.181 7.130 1.00 0.00 C ATOM 160 NH1 ARG A 11 13.572 -8.146 7.097 1.00 0.00 N ATOM 161 NH2 ARG A 11 12.112 -6.866 8.255 1.00 0.00 N ATOM 0 H ARG A 11 11.784 -4.263 2.282 1.00 0.00 H new ATOM 0 HA ARG A 11 14.495 -4.852 1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.288 -6.929 1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.915 -7.042 2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.947 -4.882 3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.478 -5.814 3.653 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.773 -7.874 4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.108 -6.807 4.851 1.00 0.00 H new ATOM 0 HE ARG A 11 11.700 -5.768 6.052 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.026 -8.393 6.217 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.805 -8.653 7.951 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.425 -6.113 8.281 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.345 -7.373 9.109 1.00 0.00 H new ATOM 175 N GLU A 12 12.302 -5.536 -0.634 1.00 0.00 N ATOM 176 CA GLU A 12 12.173 -5.889 -2.043 1.00 0.00 C ATOM 177 C GLU A 12 12.945 -4.904 -2.914 1.00 0.00 C ATOM 178 O GLU A 12 13.570 -5.295 -3.900 1.00 0.00 O ATOM 179 CB GLU A 12 10.697 -5.884 -2.449 1.00 0.00 C ATOM 180 CG GLU A 12 10.547 -6.506 -3.839 1.00 0.00 C ATOM 181 CD GLU A 12 9.072 -6.603 -4.211 1.00 0.00 C ATOM 182 OE1 GLU A 12 8.372 -7.377 -3.580 1.00 0.00 O ATOM 183 OE2 GLU A 12 8.664 -5.900 -5.122 1.00 0.00 O ATOM 0 H GLU A 12 11.426 -5.285 -0.176 1.00 0.00 H new ATOM 0 HA GLU A 12 12.587 -6.887 -2.188 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.107 -6.444 -1.723 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.313 -4.864 -2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 12 11.077 -5.902 -4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.000 -7.497 -3.854 1.00 0.00 H new ATOM 190 N ILE A 13 12.904 -3.630 -2.541 1.00 0.00 N ATOM 191 CA ILE A 13 13.607 -2.598 -3.297 1.00 0.00 C ATOM 192 C ILE A 13 15.106 -2.680 -3.040 1.00 0.00 C ATOM 193 O ILE A 13 15.909 -2.612 -3.970 1.00 0.00 O ATOM 194 CB ILE A 13 13.090 -1.218 -2.897 1.00 0.00 C ATOM 195 CG1 ILE A 13 11.600 -1.113 -3.232 1.00 0.00 C ATOM 196 CG2 ILE A 13 13.860 -0.143 -3.668 1.00 0.00 C ATOM 197 CD1 ILE A 13 10.950 -0.048 -2.346 1.00 0.00 C ATOM 0 H ILE A 13 12.396 -3.288 -1.726 1.00 0.00 H new ATOM 0 HA ILE A 13 13.423 -2.758 -4.359 1.00 0.00 H new ATOM 0 HB ILE A 13 13.233 -1.074 -1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.470 -0.855 -4.283 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.113 -2.076 -3.078 1.00 0.00 H new ATOM 0 HG21 ILE A 13 13.492 0.843 -3.383 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.922 -0.216 -3.432 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.715 -0.289 -4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.889 0.026 -2.585 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.067 -0.325 -1.298 1.00 0.00 H new ATOM 0 HD13 ILE A 13 11.430 0.915 -2.523 1.00 0.00 H new ATOM 209 N ALA A 14 15.476 -2.835 -1.772 1.00 0.00 N ATOM 210 CA ALA A 14 16.882 -2.936 -1.404 1.00 0.00 C ATOM 211 C ALA A 14 17.590 -3.978 -2.262 1.00 0.00 C ATOM 212 O ALA A 14 18.359 -3.639 -3.164 1.00 0.00 O ATOM 213 CB ALA A 14 17.012 -3.309 0.063 1.00 0.00 C ATOM 0 H ALA A 14 14.826 -2.893 -0.988 1.00 0.00 H new ATOM 0 HA ALA A 14 17.350 -1.966 -1.573 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.067 -3.382 0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.536 -2.544 0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.527 -4.269 0.239 1.00 0.00 H new ATOM 219 N CYS A 15 17.322 -5.245 -1.976 1.00 0.00 N ATOM 220 CA CYS A 15 17.938 -6.337 -2.726 1.00 0.00 C ATOM 221 C CYS A 15 17.688 -6.165 -4.222 1.00 0.00 C ATOM 222 O CYS A 15 18.548 -6.476 -5.045 1.00 0.00 O ATOM 223 CB CYS A 15 17.370 -7.678 -2.261 1.00 0.00 C ATOM 224 SG CYS A 15 18.592 -8.529 -1.230 1.00 0.00 S ATOM 0 H CYS A 15 16.687 -5.543 -1.236 1.00 0.00 H new ATOM 0 HA CYS A 15 19.012 -6.318 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.451 -7.519 -1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 15 17.113 -8.294 -3.123 1.00 0.00 H new ATOM 229 N GLY A 16 16.506 -5.669 -4.565 1.00 0.00 N ATOM 230 CA GLY A 16 16.156 -5.457 -5.965 1.00 0.00 C ATOM 231 C GLY A 16 17.271 -4.718 -6.697 1.00 0.00 C ATOM 232 O GLY A 16 18.148 -5.339 -7.301 1.00 0.00 O ATOM 0 H GLY A 16 15.778 -5.408 -3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 16 15.972 -6.417 -6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 16 15.231 -4.885 -6.030 1.00 0.00 H new ATOM 236 N GLN A 17 17.232 -3.388 -6.632 1.00 0.00 N ATOM 237 CA GLN A 17 18.244 -2.569 -7.288 1.00 0.00 C ATOM 238 C GLN A 17 19.627 -3.186 -7.116 1.00 0.00 C ATOM 239 O GLN A 17 20.444 -3.172 -8.036 1.00 0.00 O ATOM 240 CB GLN A 17 18.237 -1.158 -6.706 1.00 0.00 C ATOM 241 CG GLN A 17 16.853 -0.533 -6.900 1.00 0.00 C ATOM 242 CD GLN A 17 16.948 0.663 -7.842 1.00 0.00 C ATOM 243 OE1 GLN A 17 16.351 0.653 -8.919 1.00 0.00 O ATOM 244 NE2 GLN A 17 17.666 1.696 -7.500 1.00 0.00 N ATOM 0 H GLN A 17 16.515 -2.860 -6.135 1.00 0.00 H new ATOM 0 HA GLN A 17 18.009 -2.521 -8.351 1.00 0.00 H new ATOM 0 HB2 GLN A 17 18.488 -1.189 -5.646 1.00 0.00 H new ATOM 0 HB3 GLN A 17 18.996 -0.547 -7.196 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.164 -1.273 -7.307 1.00 0.00 H new ATOM 0 HG3 GLN A 17 16.449 -0.217 -5.938 1.00 0.00 H new ATOM 0 HE21 GLN A 17 18.159 1.701 -6.607 1.00 0.00 H new ATOM 0 HE22 GLN A 17 17.734 2.499 -8.125 1.00 0.00 H new ATOM 253 N CYS A 18 19.885 -3.720 -5.927 1.00 0.00 N ATOM 254 CA CYS A 18 21.178 -4.329 -5.643 1.00 0.00 C ATOM 255 C CYS A 18 21.636 -5.201 -6.803 1.00 0.00 C ATOM 256 O CYS A 18 22.767 -5.083 -7.263 1.00 0.00 O ATOM 257 CB CYS A 18 21.087 -5.180 -4.374 1.00 0.00 C ATOM 258 SG CYS A 18 22.678 -5.191 -3.526 1.00 0.00 S ATOM 0 H CYS A 18 19.223 -3.744 -5.152 1.00 0.00 H new ATOM 0 HA CYS A 18 21.904 -3.529 -5.499 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.316 -4.783 -3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.794 -6.198 -4.629 1.00 0.00 H new ATOM 263 N ARG A 19 20.755 -6.084 -7.259 1.00 0.00 N ATOM 264 CA ARG A 19 21.082 -6.979 -8.362 1.00 0.00 C ATOM 265 C ARG A 19 20.421 -6.515 -9.653 1.00 0.00 C ATOM 266 O ARG A 19 20.452 -7.219 -10.662 1.00 0.00 O ATOM 267 CB ARG A 19 20.629 -8.401 -8.033 1.00 0.00 C ATOM 268 CG ARG A 19 21.373 -8.896 -6.789 1.00 0.00 C ATOM 269 CD ARG A 19 22.861 -9.065 -7.104 1.00 0.00 C ATOM 270 NE ARG A 19 23.585 -7.835 -6.801 1.00 0.00 N ATOM 271 CZ ARG A 19 24.860 -7.862 -6.432 1.00 0.00 C ATOM 272 NH1 ARG A 19 25.490 -9.001 -6.338 1.00 0.00 N ATOM 273 NH2 ARG A 19 25.486 -6.747 -6.171 1.00 0.00 N ATOM 0 H ARG A 19 19.813 -6.199 -6.884 1.00 0.00 H new ATOM 0 HA ARG A 19 22.163 -6.966 -8.503 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.553 -8.421 -7.859 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.828 -9.062 -8.876 1.00 0.00 H new ATOM 0 HG2 ARG A 19 21.244 -8.187 -5.971 1.00 0.00 H new ATOM 0 HG3 ARG A 19 20.953 -9.845 -6.457 1.00 0.00 H new ATOM 0 HD2 ARG A 19 23.272 -9.890 -6.522 1.00 0.00 H new ATOM 0 HD3 ARG A 19 22.990 -9.322 -8.155 1.00 0.00 H new ATOM 0 HE ARG A 19 23.103 -6.939 -6.874 1.00 0.00 H new ATOM 0 HH11 ARG A 19 25.003 -9.872 -6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 19 26.470 -9.020 -6.054 1.00 0.00 H new ATOM 0 HH21 ARG A 19 24.996 -5.856 -6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 19 26.466 -6.766 -5.887 1.00 0.00 H new ATOM 287 N ASP A 20 19.827 -5.327 -9.613 1.00 0.00 N ATOM 288 CA ASP A 20 19.164 -4.777 -10.789 1.00 0.00 C ATOM 289 C ASP A 20 20.007 -3.666 -11.403 1.00 0.00 C ATOM 290 O ASP A 20 19.680 -3.150 -12.474 1.00 0.00 O ATOM 291 CB ASP A 20 17.791 -4.226 -10.410 1.00 0.00 C ATOM 292 CG ASP A 20 16.719 -4.821 -11.310 1.00 0.00 C ATOM 293 OD1 ASP A 20 16.690 -6.032 -11.440 1.00 0.00 O ATOM 294 OD2 ASP A 20 15.942 -4.055 -11.857 1.00 0.00 O ATOM 0 H ASP A 20 19.791 -4.731 -8.786 1.00 0.00 H new ATOM 0 HA ASP A 20 19.042 -5.576 -11.520 1.00 0.00 H new ATOM 0 HB2 ASP A 20 17.572 -4.460 -9.368 1.00 0.00 H new ATOM 0 HB3 ASP A 20 17.790 -3.140 -10.500 1.00 0.00 H new ATOM 299 N LYS A 21 21.098 -3.307 -10.723 1.00 0.00 N ATOM 300 CA LYS A 21 21.980 -2.256 -11.222 1.00 0.00 C ATOM 301 C LYS A 21 23.319 -2.844 -11.647 1.00 0.00 C ATOM 302 O LYS A 21 24.085 -2.202 -12.364 1.00 0.00 O ATOM 303 CB LYS A 21 22.191 -1.197 -10.136 1.00 0.00 C ATOM 304 CG LYS A 21 23.102 -1.750 -9.037 1.00 0.00 C ATOM 305 CD LYS A 21 23.317 -0.692 -7.961 1.00 0.00 C ATOM 306 CE LYS A 21 22.069 -0.574 -7.087 1.00 0.00 C ATOM 307 NZ LYS A 21 22.413 0.129 -5.824 1.00 0.00 N ATOM 0 H LYS A 21 21.387 -3.723 -9.838 1.00 0.00 H new ATOM 0 HA LYS A 21 21.515 -1.790 -12.091 1.00 0.00 H new ATOM 0 HB2 LYS A 21 22.634 -0.301 -10.571 1.00 0.00 H new ATOM 0 HB3 LYS A 21 21.231 -0.904 -9.711 1.00 0.00 H new ATOM 0 HG2 LYS A 21 22.656 -2.643 -8.598 1.00 0.00 H new ATOM 0 HG3 LYS A 21 24.060 -2.048 -9.463 1.00 0.00 H new ATOM 0 HD2 LYS A 21 24.178 -0.956 -7.347 1.00 0.00 H new ATOM 0 HD3 LYS A 21 23.539 0.269 -8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 21 21.290 -0.028 -7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 21 21.671 -1.565 -6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 21.549 0.523 -5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 22.849 -0.543 -5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 23.082 0.899 -6.027 1.00 0.00 H new ATOM 321 N VAL A 22 23.608 -4.057 -11.175 1.00 0.00 N ATOM 322 CA VAL A 22 24.862 -4.714 -11.495 1.00 0.00 C ATOM 323 C VAL A 22 24.600 -6.040 -12.194 1.00 0.00 C ATOM 324 O VAL A 22 25.251 -6.365 -13.187 1.00 0.00 O ATOM 325 CB VAL A 22 25.666 -4.955 -10.219 1.00 0.00 C ATOM 326 CG1 VAL A 22 26.593 -3.763 -9.959 1.00 0.00 C ATOM 327 CG2 VAL A 22 24.729 -5.140 -9.038 1.00 0.00 C ATOM 0 H VAL A 22 22.988 -4.598 -10.572 1.00 0.00 H new ATOM 0 HA VAL A 22 25.433 -4.069 -12.163 1.00 0.00 H new ATOM 0 HB VAL A 22 26.263 -5.858 -10.343 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.165 -3.939 -9.048 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.277 -3.644 -10.799 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.998 -2.857 -9.845 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.313 -5.311 -8.134 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.120 -4.245 -8.913 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.081 -5.997 -9.219 1.00 0.00 H new ATOM 337 N LYS A 23 23.641 -6.801 -11.668 1.00 0.00 N ATOM 338 CA LYS A 23 23.296 -8.090 -12.250 1.00 0.00 C ATOM 339 C LYS A 23 21.892 -8.058 -12.844 1.00 0.00 C ATOM 340 O LYS A 23 21.510 -7.092 -13.506 1.00 0.00 O ATOM 341 CB LYS A 23 23.378 -9.186 -11.187 1.00 0.00 C ATOM 342 CG LYS A 23 24.732 -9.107 -10.476 1.00 0.00 C ATOM 343 CD LYS A 23 25.857 -9.365 -11.482 1.00 0.00 C ATOM 344 CE LYS A 23 27.074 -9.933 -10.751 1.00 0.00 C ATOM 345 NZ LYS A 23 28.265 -9.864 -11.645 1.00 0.00 N ATOM 0 H LYS A 23 23.094 -6.546 -10.845 1.00 0.00 H new ATOM 0 HA LYS A 23 24.008 -8.304 -13.047 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.569 -9.069 -10.466 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.254 -10.166 -11.649 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.857 -8.125 -10.019 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.775 -9.841 -9.671 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.521 -10.064 -12.248 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.124 -8.439 -11.990 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.259 -9.369 -9.837 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.886 -10.965 -10.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 29.094 -10.250 -11.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 28.086 -10.420 -12.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.447 -8.874 -11.905 1.00 0.00 H new ATOM 359 N THR A 24 21.128 -9.118 -12.603 1.00 0.00 N ATOM 360 CA THR A 24 19.766 -9.199 -13.117 1.00 0.00 C ATOM 361 C THR A 24 18.846 -9.867 -12.099 1.00 0.00 C ATOM 362 O THR A 24 19.258 -10.165 -10.978 1.00 0.00 O ATOM 363 CB THR A 24 19.748 -9.996 -14.422 1.00 0.00 C ATOM 364 OG1 THR A 24 18.404 -10.276 -14.787 1.00 0.00 O ATOM 365 CG2 THR A 24 20.511 -11.309 -14.234 1.00 0.00 C ATOM 0 H THR A 24 21.426 -9.928 -12.059 1.00 0.00 H new ATOM 0 HA THR A 24 19.408 -8.187 -13.303 1.00 0.00 H new ATOM 0 HB THR A 24 20.225 -9.412 -15.209 1.00 0.00 H new ATOM 0 HG1 THR A 24 18.174 -11.189 -14.514 1.00 0.00 H new ATOM 0 HG21 THR A 24 20.496 -11.875 -15.166 1.00 0.00 H new ATOM 0 HG22 THR A 24 21.543 -11.094 -13.956 1.00 0.00 H new ATOM 0 HG23 THR A 24 20.038 -11.895 -13.446 1.00 0.00 H new ATOM 373 N ASP A 25 17.603 -10.108 -12.500 1.00 0.00 N ATOM 374 CA ASP A 25 16.637 -10.750 -11.615 1.00 0.00 C ATOM 375 C ASP A 25 17.159 -12.105 -11.145 1.00 0.00 C ATOM 376 O ASP A 25 17.094 -12.429 -9.957 1.00 0.00 O ATOM 377 CB ASP A 25 15.306 -10.938 -12.346 1.00 0.00 C ATOM 378 CG ASP A 25 15.552 -11.123 -13.840 1.00 0.00 C ATOM 379 OD1 ASP A 25 16.536 -11.758 -14.183 1.00 0.00 O ATOM 380 OD2 ASP A 25 14.753 -10.629 -14.618 1.00 0.00 O ATOM 0 H ASP A 25 17.242 -9.871 -13.424 1.00 0.00 H new ATOM 0 HA ASP A 25 16.487 -10.111 -10.745 1.00 0.00 H new ATOM 0 HB2 ASP A 25 14.781 -11.805 -11.945 1.00 0.00 H new ATOM 0 HB3 ASP A 25 14.665 -10.072 -12.179 1.00 0.00 H new ATOM 385 N GLY A 26 17.679 -12.889 -12.083 1.00 0.00 N ATOM 386 CA GLY A 26 18.214 -14.205 -11.754 1.00 0.00 C ATOM 387 C GLY A 26 19.029 -14.154 -10.466 1.00 0.00 C ATOM 388 O GLY A 26 19.119 -15.142 -9.737 1.00 0.00 O ATOM 0 H GLY A 26 17.741 -12.639 -13.070 1.00 0.00 H new ATOM 0 HA2 GLY A 26 17.396 -14.917 -11.644 1.00 0.00 H new ATOM 0 HA3 GLY A 26 18.840 -14.562 -12.572 1.00 0.00 H new ATOM 392 N TYR A 27 19.620 -12.995 -10.191 1.00 0.00 N ATOM 393 CA TYR A 27 20.423 -12.826 -8.986 1.00 0.00 C ATOM 394 C TYR A 27 19.553 -12.363 -7.823 1.00 0.00 C ATOM 395 O TYR A 27 19.696 -12.848 -6.701 1.00 0.00 O ATOM 396 CB TYR A 27 21.532 -11.803 -9.237 1.00 0.00 C ATOM 397 CG TYR A 27 22.783 -12.516 -9.693 1.00 0.00 C ATOM 398 CD1 TYR A 27 22.916 -12.910 -11.029 1.00 0.00 C ATOM 399 CD2 TYR A 27 23.809 -12.783 -8.778 1.00 0.00 C ATOM 400 CE1 TYR A 27 24.075 -13.572 -11.451 1.00 0.00 C ATOM 401 CE2 TYR A 27 24.968 -13.444 -9.201 1.00 0.00 C ATOM 402 CZ TYR A 27 25.102 -13.839 -10.537 1.00 0.00 C ATOM 403 OH TYR A 27 26.244 -14.490 -10.954 1.00 0.00 O ATOM 0 H TYR A 27 19.559 -12.165 -10.781 1.00 0.00 H new ATOM 0 HA TYR A 27 20.868 -13.788 -8.730 1.00 0.00 H new ATOM 0 HB2 TYR A 27 21.214 -11.085 -9.993 1.00 0.00 H new ATOM 0 HB3 TYR A 27 21.734 -11.239 -8.326 1.00 0.00 H new ATOM 0 HD1 TYR A 27 22.125 -12.703 -11.734 1.00 0.00 H new ATOM 0 HD2 TYR A 27 23.706 -12.479 -7.747 1.00 0.00 H new ATOM 0 HE1 TYR A 27 24.177 -13.877 -12.482 1.00 0.00 H new ATOM 0 HE2 TYR A 27 25.760 -13.649 -8.496 1.00 0.00 H new ATOM 0 HH TYR A 27 26.856 -14.595 -10.196 1.00 0.00 H new ATOM 413 N PHE A 28 18.657 -11.420 -8.099 1.00 0.00 N ATOM 414 CA PHE A 28 17.770 -10.894 -7.067 1.00 0.00 C ATOM 415 C PHE A 28 17.245 -12.024 -6.189 1.00 0.00 C ATOM 416 O PHE A 28 17.166 -11.890 -4.967 1.00 0.00 O ATOM 417 CB PHE A 28 16.597 -10.157 -7.713 1.00 0.00 C ATOM 418 CG PHE A 28 15.522 -9.919 -6.679 1.00 0.00 C ATOM 419 CD1 PHE A 28 15.746 -9.020 -5.630 1.00 0.00 C ATOM 420 CD2 PHE A 28 14.300 -10.599 -6.770 1.00 0.00 C ATOM 421 CE1 PHE A 28 14.751 -8.800 -4.672 1.00 0.00 C ATOM 422 CE2 PHE A 28 13.305 -10.377 -5.811 1.00 0.00 C ATOM 423 CZ PHE A 28 13.530 -9.478 -4.763 1.00 0.00 C ATOM 0 H PHE A 28 18.526 -11.007 -9.022 1.00 0.00 H new ATOM 0 HA PHE A 28 18.335 -10.199 -6.446 1.00 0.00 H new ATOM 0 HB2 PHE A 28 16.934 -9.207 -8.128 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.197 -10.742 -8.541 1.00 0.00 H new ATOM 0 HD1 PHE A 28 16.688 -8.496 -5.560 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.126 -11.293 -7.579 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.925 -8.107 -3.862 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.363 -10.900 -5.880 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.761 -9.307 -4.024 1.00 0.00 H new ATOM 433 N TYR A 29 16.886 -13.139 -6.818 1.00 0.00 N ATOM 434 CA TYR A 29 16.371 -14.288 -6.082 1.00 0.00 C ATOM 435 C TYR A 29 17.310 -14.654 -4.935 1.00 0.00 C ATOM 436 O TYR A 29 16.877 -14.827 -3.795 1.00 0.00 O ATOM 437 CB TYR A 29 16.220 -15.485 -7.021 1.00 0.00 C ATOM 438 CG TYR A 29 14.978 -16.262 -6.654 1.00 0.00 C ATOM 439 CD1 TYR A 29 13.741 -15.901 -7.198 1.00 0.00 C ATOM 440 CD2 TYR A 29 15.066 -17.342 -5.767 1.00 0.00 C ATOM 441 CE1 TYR A 29 12.589 -16.620 -6.857 1.00 0.00 C ATOM 442 CE2 TYR A 29 13.914 -18.062 -5.426 1.00 0.00 C ATOM 443 CZ TYR A 29 12.676 -17.700 -5.971 1.00 0.00 C ATOM 444 OH TYR A 29 11.541 -18.410 -5.635 1.00 0.00 O ATOM 0 H TYR A 29 16.942 -13.271 -7.828 1.00 0.00 H new ATOM 0 HA TYR A 29 15.397 -14.025 -5.670 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.156 -15.144 -8.054 1.00 0.00 H new ATOM 0 HB3 TYR A 29 17.097 -16.128 -6.951 1.00 0.00 H new ATOM 0 HD1 TYR A 29 13.674 -15.067 -7.881 1.00 0.00 H new ATOM 0 HD2 TYR A 29 16.021 -17.619 -5.346 1.00 0.00 H new ATOM 0 HE1 TYR A 29 11.634 -16.341 -7.277 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.981 -18.896 -4.743 1.00 0.00 H new ATOM 0 HH TYR A 29 11.777 -19.128 -5.011 1.00 0.00 H new ATOM 454 N GLU A 30 18.597 -14.773 -5.244 1.00 0.00 N ATOM 455 CA GLU A 30 19.587 -15.122 -4.234 1.00 0.00 C ATOM 456 C GLU A 30 19.697 -14.018 -3.187 1.00 0.00 C ATOM 457 O GLU A 30 19.934 -14.289 -2.011 1.00 0.00 O ATOM 458 CB GLU A 30 20.949 -15.341 -4.893 1.00 0.00 C ATOM 459 CG GLU A 30 20.796 -16.290 -6.082 1.00 0.00 C ATOM 460 CD GLU A 30 22.101 -17.044 -6.320 1.00 0.00 C ATOM 461 OE1 GLU A 30 22.535 -17.737 -5.414 1.00 0.00 O ATOM 462 OE2 GLU A 30 22.647 -16.918 -7.404 1.00 0.00 O ATOM 0 H GLU A 30 18.977 -14.634 -6.180 1.00 0.00 H new ATOM 0 HA GLU A 30 19.269 -16.042 -3.743 1.00 0.00 H new ATOM 0 HB2 GLU A 30 21.361 -14.388 -5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 30 21.651 -15.757 -4.171 1.00 0.00 H new ATOM 0 HG2 GLU A 30 19.988 -16.996 -5.892 1.00 0.00 H new ATOM 0 HG3 GLU A 30 20.524 -15.727 -6.975 1.00 0.00 H new ATOM 469 N CYS A 31 19.522 -12.775 -3.624 1.00 0.00 N ATOM 470 CA CYS A 31 19.602 -11.639 -2.713 1.00 0.00 C ATOM 471 C CYS A 31 18.501 -11.717 -1.660 1.00 0.00 C ATOM 472 O CYS A 31 18.720 -11.389 -0.495 1.00 0.00 O ATOM 473 CB CYS A 31 19.465 -10.332 -3.498 1.00 0.00 C ATOM 474 SG CYS A 31 20.101 -8.960 -2.503 1.00 0.00 S ATOM 0 H CYS A 31 19.326 -12.530 -4.594 1.00 0.00 H new ATOM 0 HA CYS A 31 20.570 -11.666 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.015 -10.400 -4.437 1.00 0.00 H new ATOM 0 HB3 CYS A 31 18.420 -10.156 -3.753 1.00 0.00 H new ATOM 479 N CYS A 32 17.317 -12.150 -2.080 1.00 0.00 N ATOM 480 CA CYS A 32 16.188 -12.264 -1.164 1.00 0.00 C ATOM 481 C CYS A 32 16.421 -13.390 -0.161 1.00 0.00 C ATOM 482 O CYS A 32 16.056 -13.277 1.009 1.00 0.00 O ATOM 483 CB CYS A 32 14.903 -12.535 -1.950 1.00 0.00 C ATOM 484 SG CYS A 32 13.720 -11.199 -1.661 1.00 0.00 S ATOM 0 H CYS A 32 17.115 -12.426 -3.041 1.00 0.00 H new ATOM 0 HA CYS A 32 16.090 -11.324 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 32 15.126 -12.613 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 32 14.472 -13.488 -1.644 1.00 0.00 H new ATOM 489 N THR A 33 17.030 -14.474 -0.628 1.00 0.00 N ATOM 490 CA THR A 33 17.305 -15.615 0.237 1.00 0.00 C ATOM 491 C THR A 33 18.541 -15.351 1.091 1.00 0.00 C ATOM 492 O THR A 33 18.475 -15.379 2.320 1.00 0.00 O ATOM 493 CB THR A 33 17.529 -16.871 -0.610 1.00 0.00 C ATOM 494 OG1 THR A 33 18.679 -16.693 -1.426 1.00 0.00 O ATOM 495 CG2 THR A 33 16.305 -17.118 -1.496 1.00 0.00 C ATOM 0 H THR A 33 17.341 -14.587 -1.593 1.00 0.00 H new ATOM 0 HA THR A 33 16.447 -15.766 0.892 1.00 0.00 H new ATOM 0 HB THR A 33 17.678 -17.729 0.046 1.00 0.00 H new ATOM 0 HG1 THR A 33 18.824 -17.497 -1.967 1.00 0.00 H new ATOM 0 HG21 THR A 33 16.466 -18.012 -2.098 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.424 -17.256 -0.869 1.00 0.00 H new ATOM 0 HG23 THR A 33 16.152 -16.261 -2.152 1.00 0.00 H new ATOM 503 N SER A 34 19.665 -15.089 0.434 1.00 0.00 N ATOM 504 CA SER A 34 20.908 -14.817 1.145 1.00 0.00 C ATOM 505 C SER A 34 20.713 -13.691 2.156 1.00 0.00 C ATOM 506 O SER A 34 20.101 -12.668 1.848 1.00 0.00 O ATOM 507 CB SER A 34 22.003 -14.427 0.151 1.00 0.00 C ATOM 508 OG SER A 34 23.181 -14.073 0.866 1.00 0.00 O ATOM 0 H SER A 34 19.741 -15.059 -0.583 1.00 0.00 H new ATOM 0 HA SER A 34 21.205 -15.721 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 34 22.209 -15.257 -0.525 1.00 0.00 H new ATOM 0 HB3 SER A 34 21.671 -13.590 -0.464 1.00 0.00 H new ATOM 0 HG SER A 34 23.587 -13.281 0.455 1.00 0.00 H new ATOM 514 N ASP A 35 21.241 -13.884 3.360 1.00 0.00 N ATOM 515 CA ASP A 35 21.121 -12.876 4.407 1.00 0.00 C ATOM 516 C ASP A 35 22.246 -11.851 4.291 1.00 0.00 C ATOM 517 O ASP A 35 22.009 -10.645 4.346 1.00 0.00 O ATOM 518 CB ASP A 35 21.174 -13.541 5.783 1.00 0.00 C ATOM 519 CG ASP A 35 19.768 -13.924 6.231 1.00 0.00 C ATOM 520 OD1 ASP A 35 19.027 -13.033 6.616 1.00 0.00 O ATOM 521 OD2 ASP A 35 19.451 -15.100 6.182 1.00 0.00 O ATOM 0 H ASP A 35 21.753 -14.723 3.634 1.00 0.00 H new ATOM 0 HA ASP A 35 20.165 -12.367 4.288 1.00 0.00 H new ATOM 0 HB2 ASP A 35 21.806 -14.428 5.743 1.00 0.00 H new ATOM 0 HB3 ASP A 35 21.623 -12.862 6.507 1.00 0.00 H new ATOM 526 N SER A 36 23.471 -12.341 4.126 1.00 0.00 N ATOM 527 CA SER A 36 24.626 -11.460 4.001 1.00 0.00 C ATOM 528 C SER A 36 24.414 -10.460 2.869 1.00 0.00 C ATOM 529 O SER A 36 24.865 -9.316 2.944 1.00 0.00 O ATOM 530 CB SER A 36 25.885 -12.282 3.728 1.00 0.00 C ATOM 531 OG SER A 36 26.997 -11.408 3.591 1.00 0.00 O ATOM 0 H SER A 36 23.688 -13.336 4.076 1.00 0.00 H new ATOM 0 HA SER A 36 24.746 -10.915 4.937 1.00 0.00 H new ATOM 0 HB2 SER A 36 26.058 -12.984 4.543 1.00 0.00 H new ATOM 0 HB3 SER A 36 25.758 -12.872 2.820 1.00 0.00 H new ATOM 0 HG SER A 36 27.806 -11.933 3.417 1.00 0.00 H new ATOM 537 N THR A 37 23.722 -10.897 1.820 1.00 0.00 N ATOM 538 CA THR A 37 23.455 -10.030 0.679 1.00 0.00 C ATOM 539 C THR A 37 22.454 -8.943 1.055 1.00 0.00 C ATOM 540 O THR A 37 22.707 -7.755 0.854 1.00 0.00 O ATOM 541 CB THR A 37 22.902 -10.855 -0.485 1.00 0.00 C ATOM 542 OG1 THR A 37 23.541 -12.124 -0.509 1.00 0.00 O ATOM 543 CG2 THR A 37 23.166 -10.125 -1.802 1.00 0.00 C ATOM 0 H THR A 37 23.339 -11.839 1.737 1.00 0.00 H new ATOM 0 HA THR A 37 24.390 -9.558 0.378 1.00 0.00 H new ATOM 0 HB THR A 37 21.828 -10.990 -0.357 1.00 0.00 H new ATOM 0 HG1 THR A 37 23.321 -12.585 -1.345 1.00 0.00 H new ATOM 0 HG21 THR A 37 22.771 -10.714 -2.630 1.00 0.00 H new ATOM 0 HG22 THR A 37 22.676 -9.152 -1.783 1.00 0.00 H new ATOM 0 HG23 THR A 37 24.239 -9.988 -1.933 1.00 0.00 H new ATOM 551 N PHE A 38 21.315 -9.358 1.602 1.00 0.00 N ATOM 552 CA PHE A 38 20.281 -8.410 2.002 1.00 0.00 C ATOM 553 C PHE A 38 20.844 -7.382 2.977 1.00 0.00 C ATOM 554 O PHE A 38 20.521 -6.196 2.900 1.00 0.00 O ATOM 555 CB PHE A 38 19.116 -9.154 2.657 1.00 0.00 C ATOM 556 CG PHE A 38 18.348 -8.204 3.545 1.00 0.00 C ATOM 557 CD1 PHE A 38 17.566 -7.191 2.974 1.00 0.00 C ATOM 558 CD2 PHE A 38 18.417 -8.335 4.937 1.00 0.00 C ATOM 559 CE1 PHE A 38 16.853 -6.311 3.797 1.00 0.00 C ATOM 560 CE2 PHE A 38 17.704 -7.454 5.759 1.00 0.00 C ATOM 561 CZ PHE A 38 16.922 -6.442 5.189 1.00 0.00 C ATOM 0 H PHE A 38 21.086 -10.336 1.777 1.00 0.00 H new ATOM 0 HA PHE A 38 19.926 -7.892 1.111 1.00 0.00 H new ATOM 0 HB2 PHE A 38 18.458 -9.566 1.892 1.00 0.00 H new ATOM 0 HB3 PHE A 38 19.490 -9.994 3.242 1.00 0.00 H new ATOM 0 HD1 PHE A 38 17.513 -7.089 1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 38 19.020 -9.116 5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 38 16.249 -5.531 3.358 1.00 0.00 H new ATOM 0 HE2 PHE A 38 17.757 -7.555 6.833 1.00 0.00 H new ATOM 0 HZ PHE A 38 16.372 -5.763 5.823 1.00 0.00 H new ATOM 571 N LYS A 39 21.693 -7.842 3.890 1.00 0.00 N ATOM 572 CA LYS A 39 22.299 -6.952 4.873 1.00 0.00 C ATOM 573 C LYS A 39 23.356 -6.072 4.218 1.00 0.00 C ATOM 574 O LYS A 39 23.609 -4.952 4.665 1.00 0.00 O ATOM 575 CB LYS A 39 22.938 -7.772 5.997 1.00 0.00 C ATOM 576 CG LYS A 39 22.885 -6.978 7.304 1.00 0.00 C ATOM 577 CD LYS A 39 23.588 -7.767 8.410 1.00 0.00 C ATOM 578 CE LYS A 39 23.297 -7.120 9.764 1.00 0.00 C ATOM 579 NZ LYS A 39 23.756 -5.701 9.745 1.00 0.00 N ATOM 0 H LYS A 39 21.975 -8.819 3.970 1.00 0.00 H new ATOM 0 HA LYS A 39 21.519 -6.314 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.412 -8.720 6.114 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.972 -8.010 5.745 1.00 0.00 H new ATOM 0 HG2 LYS A 39 23.366 -6.009 7.173 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.849 -6.785 7.583 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.244 -8.801 8.408 1.00 0.00 H new ATOM 0 HD3 LYS A 39 24.663 -7.788 8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.229 -7.165 9.979 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.805 -7.667 10.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.813 -5.342 10.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 24.694 -5.646 9.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.081 -5.125 9.203 1.00 0.00 H new ATOM 593 N LYS A 40 23.971 -6.584 3.159 1.00 0.00 N ATOM 594 CA LYS A 40 24.999 -5.833 2.446 1.00 0.00 C ATOM 595 C LYS A 40 24.383 -5.019 1.313 1.00 0.00 C ATOM 596 O LYS A 40 25.042 -4.162 0.722 1.00 0.00 O ATOM 597 CB LYS A 40 26.047 -6.792 1.881 1.00 0.00 C ATOM 598 CG LYS A 40 27.090 -6.002 1.086 1.00 0.00 C ATOM 599 CD LYS A 40 28.340 -6.861 0.886 1.00 0.00 C ATOM 600 CE LYS A 40 29.426 -6.027 0.203 1.00 0.00 C ATOM 601 NZ LYS A 40 30.491 -6.932 -0.318 1.00 0.00 N ATOM 0 H LYS A 40 23.778 -7.510 2.776 1.00 0.00 H new ATOM 0 HA LYS A 40 25.475 -5.148 3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 40 26.530 -7.338 2.692 1.00 0.00 H new ATOM 0 HB3 LYS A 40 25.569 -7.532 1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.680 -5.708 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.347 -5.085 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.699 -7.229 1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.101 -7.734 0.279 1.00 0.00 H new ATOM 0 HE2 LYS A 40 28.995 -5.447 -0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 40 29.852 -5.315 0.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 31.230 -6.367 -0.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 30.908 -7.467 0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 30.078 -7.594 -1.005 1.00 0.00 H new ATOM 615 N CYS A 41 23.119 -5.293 1.015 1.00 0.00 N ATOM 616 CA CYS A 41 22.423 -4.580 -0.051 1.00 0.00 C ATOM 617 C CYS A 41 21.643 -3.399 0.515 1.00 0.00 C ATOM 618 O CYS A 41 21.601 -2.326 -0.087 1.00 0.00 O ATOM 619 CB CYS A 41 21.467 -5.528 -0.776 1.00 0.00 C ATOM 620 SG CYS A 41 22.393 -6.485 -2.003 1.00 0.00 S ATOM 0 H CYS A 41 22.557 -5.998 1.492 1.00 0.00 H new ATOM 0 HA CYS A 41 23.165 -4.205 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 41 20.988 -6.197 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 41 20.673 -4.961 -1.263 1.00 0.00 H new ATOM 625 N GLN A 42 21.031 -3.601 1.677 1.00 0.00 N ATOM 626 CA GLN A 42 20.261 -2.544 2.320 1.00 0.00 C ATOM 627 C GLN A 42 21.142 -1.328 2.581 1.00 0.00 C ATOM 628 O GLN A 42 20.679 -0.188 2.520 1.00 0.00 O ATOM 629 CB GLN A 42 19.678 -3.049 3.640 1.00 0.00 C ATOM 630 CG GLN A 42 20.814 -3.472 4.571 1.00 0.00 C ATOM 631 CD GLN A 42 20.244 -4.134 5.821 1.00 0.00 C ATOM 632 OE1 GLN A 42 20.978 -4.403 6.772 1.00 0.00 O ATOM 633 NE2 GLN A 42 18.972 -4.418 5.875 1.00 0.00 N ATOM 0 H GLN A 42 21.053 -4.482 2.190 1.00 0.00 H new ATOM 0 HA GLN A 42 19.448 -2.255 1.654 1.00 0.00 H new ATOM 0 HB2 GLN A 42 19.081 -2.267 4.109 1.00 0.00 H new ATOM 0 HB3 GLN A 42 19.011 -3.892 3.457 1.00 0.00 H new ATOM 0 HG2 GLN A 42 21.480 -4.163 4.055 1.00 0.00 H new ATOM 0 HG3 GLN A 42 21.410 -2.603 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 42 18.366 -4.194 5.086 1.00 0.00 H new ATOM 0 HE22 GLN A 42 18.584 -4.864 6.706 1.00 0.00 H new ATOM 642 N ASP A 43 22.417 -1.579 2.867 1.00 0.00 N ATOM 643 CA ASP A 43 23.356 -0.491 3.130 1.00 0.00 C ATOM 644 C ASP A 43 23.684 0.255 1.839 1.00 0.00 C ATOM 645 O ASP A 43 24.099 1.413 1.868 1.00 0.00 O ATOM 646 CB ASP A 43 24.642 -1.049 3.739 1.00 0.00 C ATOM 647 CG ASP A 43 24.969 -0.311 5.033 1.00 0.00 C ATOM 648 OD1 ASP A 43 24.512 -0.753 6.075 1.00 0.00 O ATOM 649 OD2 ASP A 43 25.669 0.686 4.964 1.00 0.00 O ATOM 0 H ASP A 43 22.821 -2.514 2.922 1.00 0.00 H new ATOM 0 HA ASP A 43 22.894 0.204 3.831 1.00 0.00 H new ATOM 0 HB2 ASP A 43 24.528 -2.115 3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 43 25.465 -0.943 3.032 1.00 0.00 H new ATOM 654 N LEU A 44 23.490 -0.416 0.708 1.00 0.00 N ATOM 655 CA LEU A 44 23.765 0.195 -0.588 1.00 0.00 C ATOM 656 C LEU A 44 22.626 1.123 -0.990 1.00 0.00 C ATOM 657 O LEU A 44 22.853 2.262 -1.399 1.00 0.00 O ATOM 658 CB LEU A 44 23.945 -0.893 -1.649 1.00 0.00 C ATOM 659 CG LEU A 44 25.426 -1.017 -2.007 1.00 0.00 C ATOM 660 CD1 LEU A 44 25.644 -2.270 -2.857 1.00 0.00 C ATOM 661 CD2 LEU A 44 25.865 0.218 -2.800 1.00 0.00 C ATOM 0 H LEU A 44 23.146 -1.375 0.662 1.00 0.00 H new ATOM 0 HA LEU A 44 24.683 0.778 -0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 44 23.569 -1.846 -1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 44 23.364 -0.648 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 44 26.014 -1.091 -1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 44 26.700 -2.358 -3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 44 25.332 -3.150 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 44 25.055 -2.196 -3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 44 26.921 0.130 -3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 44 25.276 0.292 -3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 44 25.711 1.112 -2.196 1.00 0.00 H new ATOM 673 N LEU A 45 21.399 0.628 -0.874 1.00 0.00 N ATOM 674 CA LEU A 45 20.234 1.424 -1.229 1.00 0.00 C ATOM 675 C LEU A 45 19.862 2.376 -0.106 1.00 0.00 C ATOM 676 O LEU A 45 19.605 3.558 -0.344 1.00 0.00 O ATOM 677 CB LEU A 45 19.043 0.504 -1.542 1.00 0.00 C ATOM 678 CG LEU A 45 19.103 0.043 -3.004 1.00 0.00 C ATOM 679 CD1 LEU A 45 18.983 1.253 -3.935 1.00 0.00 C ATOM 680 CD2 LEU A 45 20.432 -0.672 -3.256 1.00 0.00 C ATOM 0 H LEU A 45 21.188 -0.312 -0.540 1.00 0.00 H new ATOM 0 HA LEU A 45 20.482 2.012 -2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 45 19.058 -0.361 -0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 45 18.107 1.032 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 45 18.278 -0.641 -3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 45 19.026 0.920 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 45 18.034 1.758 -3.755 1.00 0.00 H new ATOM 0 HD13 LEU A 45 19.804 1.944 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 45 20.477 -1.001 -4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 45 21.257 0.012 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 45 20.510 -1.537 -2.598 1.00 0.00 H new ATOM 692 N HIS A 46 19.836 1.858 1.112 1.00 0.00 N ATOM 693 CA HIS A 46 19.496 2.673 2.269 1.00 0.00 C ATOM 694 C HIS A 46 18.058 3.168 2.172 1.00 0.00 C ATOM 695 O HIS A 46 17.186 2.505 2.709 1.00 0.00 O ATOM 696 CB HIS A 46 20.445 3.870 2.361 1.00 0.00 C ATOM 697 CG HIS A 46 20.527 4.336 3.789 1.00 0.00 C ATOM 698 ND1 HIS A 46 20.886 3.488 4.824 1.00 0.00 N ATOM 699 CD2 HIS A 46 20.299 5.560 4.370 1.00 0.00 C ATOM 700 CE1 HIS A 46 20.864 4.204 5.963 1.00 0.00 C ATOM 701 NE2 HIS A 46 20.513 5.474 5.743 1.00 0.00 N ATOM 0 H HIS A 46 20.045 0.883 1.325 1.00 0.00 H new ATOM 0 HA HIS A 46 19.597 2.060 3.164 1.00 0.00 H new ATOM 0 HB2 HIS A 46 21.435 3.591 2.001 1.00 0.00 H new ATOM 0 HB3 HIS A 46 20.090 4.679 1.723 1.00 0.00 H new ATOM 0 HD2 HIS A 46 19.999 6.453 3.842 1.00 0.00 H new ATOM 0 HE1 HIS A 46 21.101 3.801 6.937 1.00 0.00 H new ATOM 0 HE2 HIS A 46 20.421 6.220 6.432 1.00 0.00 H new TER 709 HIS A 46