USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 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 26 LYS NZ :NH3+ -149:sc= 1.14 (180deg=0.981) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= -0.319 USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -1.05 USER MOD Set 2.2: A 22 ASN : amide:sc= 0.705 X(o=-0.34,f=-0.68) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0564 USER MOD Single : A 16 THR OG1 : rot -160:sc= 0.387 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000299) USER MOD Single : A 27 GLN : amide:sc= -1.62 X(o=-1.6,f=-2!) USER MOD Single : A 28 TYR OH : rot 30:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 120:sc= -1.07 USER MOD Single : A 37 LYS NZ :NH3+ -175:sc= 1.26 (180deg=0.991) USER MOD Single : A 39 MET CE :methyl -145:sc= -4.68! (180deg=-8.06!) USER MOD Single : A 45 HIS : no HD1:sc= -0.958 K(o=-0.96,f=0.17) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.225 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.254 11.959 0.223 1.00 0.00 N ATOM 21 CA LYS A 2 0.151 11.325 -1.076 1.00 0.00 C ATOM 22 C LYS A 2 0.980 10.048 -0.891 1.00 0.00 C ATOM 23 O LYS A 2 1.706 9.892 0.074 1.00 0.00 O ATOM 24 CB LYS A 2 0.999 12.291 -1.912 1.00 0.00 C ATOM 25 CG LYS A 2 0.172 13.502 -2.356 1.00 0.00 C ATOM 26 CD LYS A 2 -0.684 13.144 -3.574 1.00 0.00 C ATOM 27 CE LYS A 2 0.130 13.320 -4.861 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.254 14.594 -5.539 1.00 0.00 N ATOM 0 HA LYS A 2 -0.785 11.075 -1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.857 12.626 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.391 11.773 -2.787 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.468 13.833 -1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.834 14.333 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.033 12.114 -3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.569 13.779 -3.605 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.195 13.329 -4.629 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.044 12.476 -5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.303 14.705 -6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.266 14.570 -5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.066 15.396 -4.904 1.00 0.00 H new ATOM 42 N LEU A 3 0.857 9.157 -1.848 1.00 0.00 N ATOM 43 CA LEU A 3 1.588 7.851 -1.859 1.00 0.00 C ATOM 44 C LEU A 3 3.085 8.092 -1.620 1.00 0.00 C ATOM 45 O LEU A 3 3.699 7.429 -0.803 1.00 0.00 O ATOM 46 CB LEU A 3 1.418 7.195 -3.237 1.00 0.00 C ATOM 47 CG LEU A 3 1.107 5.704 -3.099 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.946 5.089 -4.488 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.254 4.990 -2.379 1.00 0.00 C ATOM 0 H LEU A 3 0.251 9.291 -2.657 1.00 0.00 H new ATOM 0 HA LEU A 3 1.187 7.208 -1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.614 7.689 -3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.328 7.328 -3.822 1.00 0.00 H new ATOM 0 HG LEU A 3 0.188 5.589 -2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.724 4.026 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.129 5.584 -5.013 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.870 5.217 -5.052 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.021 3.929 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.174 5.111 -2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.385 5.421 -1.386 1.00 0.00 H new ATOM 61 N ASP A 4 3.643 9.040 -2.341 1.00 0.00 N ATOM 62 CA ASP A 4 5.090 9.400 -2.230 1.00 0.00 C ATOM 63 C ASP A 4 5.467 9.794 -0.792 1.00 0.00 C ATOM 64 O ASP A 4 6.534 9.426 -0.326 1.00 0.00 O ATOM 65 CB ASP A 4 5.388 10.550 -3.197 1.00 0.00 C ATOM 66 CG ASP A 4 6.867 10.526 -3.587 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.247 9.673 -4.375 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.595 11.364 -3.083 1.00 0.00 O ATOM 0 H ASP A 4 3.132 9.597 -3.026 1.00 0.00 H new ATOM 0 HA ASP A 4 5.691 8.529 -2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.766 10.460 -4.087 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.140 11.504 -2.731 1.00 0.00 H new ATOM 73 N GLU A 5 4.614 10.522 -0.104 1.00 0.00 N ATOM 74 CA GLU A 5 4.898 10.943 1.297 1.00 0.00 C ATOM 75 C GLU A 5 4.830 9.721 2.221 1.00 0.00 C ATOM 76 O GLU A 5 5.717 9.523 3.031 1.00 0.00 O ATOM 77 CB GLU A 5 3.945 12.088 1.641 1.00 0.00 C ATOM 78 CG GLU A 5 2.707 11.709 2.460 1.00 0.00 C ATOM 79 CD GLU A 5 1.872 12.967 2.735 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.438 13.608 1.785 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.667 13.280 3.895 1.00 0.00 O ATOM 0 H GLU A 5 3.717 10.845 -0.468 1.00 0.00 H new ATOM 0 HA GLU A 5 5.908 11.332 1.429 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.503 12.845 2.192 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.613 12.550 0.711 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.110 10.974 1.919 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.007 11.246 3.400 1.00 0.00 H new ATOM 88 N ILE A 6 3.800 8.915 2.074 1.00 0.00 N ATOM 89 CA ILE A 6 3.606 7.671 2.884 1.00 0.00 C ATOM 90 C ILE A 6 4.811 6.738 2.652 1.00 0.00 C ATOM 91 O ILE A 6 5.186 5.999 3.547 1.00 0.00 O ATOM 92 CB ILE A 6 2.275 7.033 2.446 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.152 7.972 2.910 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.093 5.625 3.031 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.216 7.287 2.897 1.00 0.00 C ATOM 0 H ILE A 6 3.057 9.080 1.395 1.00 0.00 H new ATOM 0 HA ILE A 6 3.555 7.878 3.953 1.00 0.00 H new ATOM 0 HB ILE A 6 2.259 6.911 1.363 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.370 8.326 3.918 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.124 8.849 2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.141 5.212 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.906 4.983 2.693 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.102 5.679 4.120 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.978 7.990 3.233 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.448 6.957 1.884 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.198 6.425 3.565 1.00 0.00 H new ATOM 107 N ALA A 7 5.406 6.785 1.473 1.00 0.00 N ATOM 108 CA ALA A 7 6.592 5.937 1.134 1.00 0.00 C ATOM 109 C ALA A 7 7.767 6.387 2.011 1.00 0.00 C ATOM 110 O ALA A 7 8.465 5.550 2.549 1.00 0.00 O ATOM 111 CB ALA A 7 6.947 6.087 -0.350 1.00 0.00 C ATOM 0 H ALA A 7 5.104 7.397 0.715 1.00 0.00 H new ATOM 0 HA ALA A 7 6.367 4.887 1.320 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.811 5.465 -0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.100 5.774 -0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.183 7.129 -0.564 1.00 0.00 H new ATOM 117 N ARG A 8 7.972 7.682 2.157 1.00 0.00 N ATOM 118 CA ARG A 8 9.085 8.215 3.004 1.00 0.00 C ATOM 119 C ARG A 8 8.711 8.033 4.481 1.00 0.00 C ATOM 120 O ARG A 8 9.554 7.697 5.293 1.00 0.00 O ATOM 121 CB ARG A 8 9.317 9.699 2.703 1.00 0.00 C ATOM 122 CG ARG A 8 10.064 9.812 1.374 1.00 0.00 C ATOM 123 CD ARG A 8 10.149 11.277 0.929 1.00 0.00 C ATOM 124 NE ARG A 8 9.378 11.453 -0.338 1.00 0.00 N ATOM 125 CZ ARG A 8 9.412 12.586 -0.987 1.00 0.00 C ATOM 126 NH1 ARG A 8 10.412 12.845 -1.792 1.00 0.00 N ATOM 127 NH2 ARG A 8 8.441 13.447 -0.827 1.00 0.00 N ATOM 0 H ARG A 8 7.400 8.401 1.714 1.00 0.00 H new ATOM 0 HA ARG A 8 10.004 7.672 2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.366 10.228 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.895 10.162 3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.067 9.398 1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.554 9.223 0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.749 11.929 1.705 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.190 11.563 0.778 1.00 0.00 H new ATOM 0 HE ARG A 8 8.819 10.680 -0.700 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.161 12.163 -1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.442 13.729 -2.300 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.666 13.231 -0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.458 14.335 -1.329 1.00 0.00 H new ATOM 141 N LEU A 9 7.456 8.249 4.810 1.00 0.00 N ATOM 142 CA LEU A 9 6.931 8.104 6.199 1.00 0.00 C ATOM 143 C LEU A 9 7.066 6.638 6.640 1.00 0.00 C ATOM 144 O LEU A 9 7.339 6.372 7.796 1.00 0.00 O ATOM 145 CB LEU A 9 5.452 8.509 6.195 1.00 0.00 C ATOM 146 CG LEU A 9 5.257 9.861 6.883 1.00 0.00 C ATOM 147 CD1 LEU A 9 3.822 10.345 6.667 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.518 9.714 8.382 1.00 0.00 C ATOM 0 H LEU A 9 6.746 8.533 4.135 1.00 0.00 H new ATOM 0 HA LEU A 9 7.491 8.736 6.889 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.088 8.562 5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.861 7.748 6.704 1.00 0.00 H new ATOM 0 HG LEU A 9 5.954 10.584 6.459 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.685 11.308 7.158 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.631 10.452 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.126 9.620 7.090 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.379 10.678 8.872 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.822 8.989 8.803 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.540 9.370 8.541 1.00 0.00 H new ATOM 160 N ALA A 10 6.876 5.710 5.725 1.00 0.00 N ATOM 161 CA ALA A 10 6.979 4.249 6.018 1.00 0.00 C ATOM 162 C ALA A 10 8.430 3.771 5.848 1.00 0.00 C ATOM 163 O ALA A 10 8.956 3.103 6.720 1.00 0.00 O ATOM 164 CB ALA A 10 6.080 3.491 5.042 1.00 0.00 C ATOM 0 H ALA A 10 6.646 5.920 4.754 1.00 0.00 H new ATOM 0 HA ALA A 10 6.667 4.063 7.046 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.144 2.422 5.243 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.049 3.822 5.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.405 3.688 4.020 1.00 0.00 H new ATOM 170 N GLY A 11 9.057 4.117 4.744 1.00 0.00 N ATOM 171 CA GLY A 11 10.471 3.720 4.464 1.00 0.00 C ATOM 172 C GLY A 11 10.654 2.920 3.166 1.00 0.00 C ATOM 173 O GLY A 11 11.471 2.015 3.136 1.00 0.00 O ATOM 0 H GLY A 11 8.629 4.676 4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.086 4.619 4.414 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.842 3.126 5.299 1.00 0.00 H new ATOM 177 N VAL A 12 9.930 3.244 2.122 1.00 0.00 N ATOM 178 CA VAL A 12 10.049 2.528 0.805 1.00 0.00 C ATOM 179 C VAL A 12 9.907 3.532 -0.354 1.00 0.00 C ATOM 180 O VAL A 12 10.098 4.723 -0.165 1.00 0.00 O ATOM 181 CB VAL A 12 9.038 1.371 0.660 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.076 0.432 1.858 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.595 1.855 0.493 1.00 0.00 C ATOM 0 H VAL A 12 9.241 3.996 2.125 1.00 0.00 H new ATOM 0 HA VAL A 12 11.040 2.074 0.770 1.00 0.00 H new ATOM 0 HB VAL A 12 9.345 0.845 -0.244 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.350 -0.368 1.716 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.074 0.004 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.832 0.987 2.764 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.932 0.995 0.396 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.305 2.441 1.365 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.520 2.474 -0.401 1.00 0.00 H new ATOM 193 N SER A 13 9.574 3.070 -1.541 1.00 0.00 N ATOM 194 CA SER A 13 9.407 3.961 -2.729 1.00 0.00 C ATOM 195 C SER A 13 7.915 4.120 -3.048 1.00 0.00 C ATOM 196 O SER A 13 7.071 3.433 -2.492 1.00 0.00 O ATOM 197 CB SER A 13 10.125 3.356 -3.941 1.00 0.00 C ATOM 198 OG SER A 13 11.463 3.021 -3.593 1.00 0.00 O ATOM 0 H SER A 13 9.407 2.083 -1.735 1.00 0.00 H new ATOM 0 HA SER A 13 9.839 4.937 -2.505 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.595 2.467 -4.282 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.122 4.066 -4.768 1.00 0.00 H new ATOM 0 HG SER A 13 11.916 2.633 -4.371 1.00 0.00 H new ATOM 204 N ARG A 14 7.606 5.028 -3.947 1.00 0.00 N ATOM 205 CA ARG A 14 6.196 5.306 -4.370 1.00 0.00 C ATOM 206 C ARG A 14 5.437 3.998 -4.646 1.00 0.00 C ATOM 207 O ARG A 14 4.405 3.770 -4.041 1.00 0.00 O ATOM 208 CB ARG A 14 6.204 6.190 -5.625 1.00 0.00 C ATOM 209 CG ARG A 14 4.828 6.827 -5.832 1.00 0.00 C ATOM 210 CD ARG A 14 4.697 7.310 -7.278 1.00 0.00 C ATOM 211 NE ARG A 14 3.721 8.438 -7.344 1.00 0.00 N ATOM 212 CZ ARG A 14 2.861 8.519 -8.324 1.00 0.00 C ATOM 213 NH1 ARG A 14 1.827 7.717 -8.345 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.045 9.401 -9.271 1.00 0.00 N ATOM 0 H ARG A 14 8.300 5.607 -4.420 1.00 0.00 H new ATOM 0 HA ARG A 14 5.684 5.827 -3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.962 6.968 -5.526 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.471 5.593 -6.497 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.044 6.104 -5.607 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.696 7.663 -5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.668 7.634 -7.653 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.365 6.491 -7.917 1.00 0.00 H new ATOM 0 HE ARG A 14 3.726 9.153 -6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.696 7.034 -7.599 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.152 7.775 -9.107 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.855 10.020 -9.241 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.378 9.471 -10.040 1.00 0.00 H new ATOM 228 N THR A 15 5.924 3.158 -5.530 1.00 0.00 N ATOM 229 CA THR A 15 5.226 1.873 -5.840 1.00 0.00 C ATOM 230 C THR A 15 5.344 0.842 -4.713 1.00 0.00 C ATOM 231 O THR A 15 4.369 0.177 -4.431 1.00 0.00 O ATOM 232 CB THR A 15 5.725 1.200 -7.121 1.00 0.00 C ATOM 233 OG1 THR A 15 6.794 1.910 -7.742 1.00 0.00 O ATOM 234 CG2 THR A 15 4.558 1.066 -8.094 1.00 0.00 C ATOM 0 H THR A 15 6.785 3.312 -6.054 1.00 0.00 H new ATOM 0 HA THR A 15 4.186 2.175 -5.967 1.00 0.00 H new ATOM 0 HB THR A 15 6.118 0.221 -6.848 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.074 1.436 -8.553 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.902 0.588 -9.011 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.774 0.460 -7.640 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.163 2.055 -8.327 1.00 0.00 H new ATOM 242 N THR A 16 6.486 0.701 -4.081 1.00 0.00 N ATOM 243 CA THR A 16 6.646 -0.295 -2.970 1.00 0.00 C ATOM 244 C THR A 16 5.634 0.031 -1.877 1.00 0.00 C ATOM 245 O THR A 16 5.005 -0.851 -1.320 1.00 0.00 O ATOM 246 CB THR A 16 8.043 -0.325 -2.340 1.00 0.00 C ATOM 247 OG1 THR A 16 8.928 0.632 -2.916 1.00 0.00 O ATOM 248 CG2 THR A 16 8.634 -1.735 -2.449 1.00 0.00 C ATOM 0 H THR A 16 7.326 1.241 -4.290 1.00 0.00 H new ATOM 0 HA THR A 16 6.484 -1.277 -3.414 1.00 0.00 H new ATOM 0 HB THR A 16 7.930 -0.054 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.855 0.376 -2.727 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.627 -1.749 -1.999 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.989 -2.441 -1.926 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.707 -2.019 -3.499 1.00 0.00 H new ATOM 256 N ALA A 17 5.485 1.300 -1.603 1.00 0.00 N ATOM 257 CA ALA A 17 4.519 1.769 -0.576 1.00 0.00 C ATOM 258 C ALA A 17 3.137 1.588 -1.211 1.00 0.00 C ATOM 259 O ALA A 17 2.216 1.206 -0.520 1.00 0.00 O ATOM 260 CB ALA A 17 4.826 3.219 -0.195 1.00 0.00 C ATOM 0 H ALA A 17 6.007 2.046 -2.062 1.00 0.00 H new ATOM 0 HA ALA A 17 4.575 1.209 0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.114 3.556 0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.837 3.283 0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.746 3.852 -1.079 1.00 0.00 H new ATOM 266 N SER A 18 3.014 1.832 -2.502 1.00 0.00 N ATOM 267 CA SER A 18 1.734 1.672 -3.263 1.00 0.00 C ATOM 268 C SER A 18 1.206 0.251 -3.028 1.00 0.00 C ATOM 269 O SER A 18 0.008 0.057 -2.940 1.00 0.00 O ATOM 270 CB SER A 18 2.008 1.834 -4.763 1.00 0.00 C ATOM 271 OG SER A 18 0.794 2.108 -5.450 1.00 0.00 O ATOM 0 H SER A 18 3.791 2.151 -3.081 1.00 0.00 H new ATOM 0 HA SER A 18 1.013 2.419 -2.931 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.719 2.644 -4.926 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.463 0.926 -5.159 1.00 0.00 H new ATOM 0 HG SER A 18 0.976 2.212 -6.407 1.00 0.00 H new ATOM 277 N TYR A 19 2.099 -0.713 -2.916 1.00 0.00 N ATOM 278 CA TYR A 19 1.737 -2.141 -2.672 1.00 0.00 C ATOM 279 C TYR A 19 0.971 -2.176 -1.351 1.00 0.00 C ATOM 280 O TYR A 19 -0.081 -2.772 -1.228 1.00 0.00 O ATOM 281 CB TYR A 19 3.022 -2.953 -2.474 1.00 0.00 C ATOM 282 CG TYR A 19 3.948 -2.942 -3.678 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.545 -2.430 -4.923 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.240 -3.460 -3.538 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.421 -2.436 -6.013 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.118 -3.467 -4.628 1.00 0.00 C ATOM 287 CZ TYR A 19 5.711 -2.955 -5.867 1.00 0.00 C ATOM 288 OH TYR A 19 6.577 -2.964 -6.943 1.00 0.00 O ATOM 0 H TYR A 19 3.104 -0.553 -2.988 1.00 0.00 H new ATOM 0 HA TYR A 19 1.158 -2.545 -3.503 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.559 -2.560 -1.611 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.756 -3.984 -2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.549 -2.028 -5.039 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.561 -3.856 -2.586 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.102 -2.040 -6.966 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.114 -3.869 -4.513 1.00 0.00 H new ATOM 0 HH TYR A 19 7.432 -3.358 -6.671 1.00 0.00 H new ATOM 298 N VAL A 20 1.547 -1.505 -0.385 1.00 0.00 N ATOM 299 CA VAL A 20 0.979 -1.398 0.980 1.00 0.00 C ATOM 300 C VAL A 20 -0.263 -0.491 1.015 1.00 0.00 C ATOM 301 O VAL A 20 -1.157 -0.739 1.804 1.00 0.00 O ATOM 302 CB VAL A 20 2.070 -0.884 1.917 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.545 -0.787 3.350 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.255 -1.856 1.871 1.00 0.00 C ATOM 0 H VAL A 20 2.429 -1.007 -0.501 1.00 0.00 H new ATOM 0 HA VAL A 20 0.645 -2.382 1.308 1.00 0.00 H new ATOM 0 HB VAL A 20 2.382 0.110 1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.336 -0.419 4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.699 -0.100 3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.225 -1.773 3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.043 -1.501 2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.927 -2.845 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.639 -1.914 0.852 1.00 0.00 H new ATOM 314 N ILE A 21 -0.328 0.534 0.189 1.00 0.00 N ATOM 315 CA ILE A 21 -1.501 1.459 0.162 1.00 0.00 C ATOM 316 C ILE A 21 -2.662 0.743 -0.536 1.00 0.00 C ATOM 317 O ILE A 21 -3.789 0.814 -0.081 1.00 0.00 O ATOM 318 CB ILE A 21 -1.162 2.751 -0.584 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.197 3.255 -0.081 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.270 3.774 -0.332 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.289 4.772 0.116 1.00 0.00 C ATOM 0 H ILE A 21 0.404 0.768 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.776 1.726 1.183 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.096 2.583 -1.659 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.422 2.766 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.967 2.948 -0.789 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.038 4.699 -0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.219 3.379 -0.693 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.344 3.975 0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.285 5.033 0.473 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.100 5.274 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.453 5.089 0.848 1.00 0.00 H new ATOM 333 N ASN A 22 -2.366 0.062 -1.621 1.00 0.00 N ATOM 334 CA ASN A 22 -3.379 -0.699 -2.415 1.00 0.00 C ATOM 335 C ASN A 22 -3.720 -2.044 -1.744 1.00 0.00 C ATOM 336 O ASN A 22 -4.710 -2.653 -2.104 1.00 0.00 O ATOM 337 CB ASN A 22 -2.790 -0.980 -3.801 1.00 0.00 C ATOM 338 CG ASN A 22 -2.904 0.259 -4.693 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.797 0.354 -5.511 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.032 1.223 -4.575 1.00 0.00 N ATOM 0 H ASN A 22 -1.421 0.003 -2.001 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.291 -0.106 -2.482 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.744 -1.272 -3.706 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.314 -1.817 -4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.103 2.050 -5.168 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.280 1.149 -3.890 1.00 0.00 H new ATOM 347 N GLY A 23 -2.930 -2.516 -0.798 1.00 0.00 N ATOM 348 CA GLY A 23 -3.189 -3.817 -0.103 1.00 0.00 C ATOM 349 C GLY A 23 -2.729 -5.004 -0.961 1.00 0.00 C ATOM 350 O GLY A 23 -3.260 -6.091 -0.822 1.00 0.00 O ATOM 0 H GLY A 23 -2.092 -2.033 -0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.667 -3.832 0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.253 -3.912 0.113 1.00 0.00 H new ATOM 354 N LYS A 24 -1.765 -4.803 -1.833 1.00 0.00 N ATOM 355 CA LYS A 24 -1.230 -5.870 -2.728 1.00 0.00 C ATOM 356 C LYS A 24 0.201 -6.302 -2.362 1.00 0.00 C ATOM 357 O LYS A 24 0.858 -6.936 -3.168 1.00 0.00 O ATOM 358 CB LYS A 24 -1.216 -5.255 -4.115 1.00 0.00 C ATOM 359 CG LYS A 24 -2.543 -5.491 -4.839 1.00 0.00 C ATOM 360 CD LYS A 24 -2.360 -5.224 -6.334 1.00 0.00 C ATOM 361 CE LYS A 24 -3.610 -5.658 -7.110 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.745 -4.725 -6.843 1.00 0.00 N ATOM 0 H LYS A 24 -1.311 -3.899 -1.961 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.848 -6.764 -2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.026 -4.184 -4.039 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.400 -5.683 -4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.880 -6.515 -4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.313 -4.835 -4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.171 -4.164 -6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.489 -5.765 -6.703 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.393 -5.679 -8.178 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.890 -6.671 -6.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.577 -5.025 -7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.974 -4.738 -5.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.475 -3.761 -7.124 1.00 0.00 H new ATOM 376 N ALA A 25 0.676 -5.973 -1.182 1.00 0.00 N ATOM 377 CA ALA A 25 2.055 -6.328 -0.701 1.00 0.00 C ATOM 378 C ALA A 25 2.503 -7.744 -1.106 1.00 0.00 C ATOM 379 O ALA A 25 3.525 -7.878 -1.759 1.00 0.00 O ATOM 380 CB ALA A 25 2.126 -6.174 0.822 1.00 0.00 C ATOM 0 H ALA A 25 0.134 -5.445 -0.498 1.00 0.00 H new ATOM 0 HA ALA A 25 2.743 -5.637 -1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.127 -6.432 1.168 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.903 -5.142 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.399 -6.838 1.289 1.00 0.00 H new ATOM 386 N LYS A 26 1.759 -8.765 -0.733 1.00 0.00 N ATOM 387 CA LYS A 26 2.094 -10.183 -1.072 1.00 0.00 C ATOM 388 C LYS A 26 2.155 -10.371 -2.597 1.00 0.00 C ATOM 389 O LYS A 26 3.017 -11.070 -3.095 1.00 0.00 O ATOM 390 CB LYS A 26 1.032 -11.120 -0.487 1.00 0.00 C ATOM 391 CG LYS A 26 1.688 -12.178 0.406 1.00 0.00 C ATOM 392 CD LYS A 26 1.609 -11.740 1.871 1.00 0.00 C ATOM 393 CE LYS A 26 2.121 -12.867 2.777 1.00 0.00 C ATOM 394 NZ LYS A 26 2.364 -12.348 4.155 1.00 0.00 N ATOM 0 H LYS A 26 0.903 -8.664 -0.188 1.00 0.00 H new ATOM 0 HA LYS A 26 3.069 -10.421 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.309 -10.545 0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.482 -11.605 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.188 -13.138 0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.729 -12.319 0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.204 -10.839 2.024 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.580 -11.491 2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.393 -13.678 2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.043 -13.282 2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.144 -12.878 4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.614 -11.340 4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.503 -12.464 4.727 1.00 0.00 H new ATOM 408 N GLN A 27 1.246 -9.745 -3.312 1.00 0.00 N ATOM 409 CA GLN A 27 1.178 -9.825 -4.810 1.00 0.00 C ATOM 410 C GLN A 27 2.488 -9.348 -5.448 1.00 0.00 C ATOM 411 O GLN A 27 2.893 -9.856 -6.477 1.00 0.00 O ATOM 412 CB GLN A 27 0.111 -8.868 -5.358 1.00 0.00 C ATOM 413 CG GLN A 27 -1.220 -9.022 -4.616 1.00 0.00 C ATOM 414 CD GLN A 27 -2.413 -9.096 -5.580 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.300 -9.537 -6.707 1.00 0.00 O ATOM 416 NE2 GLN A 27 -3.587 -8.682 -5.187 1.00 0.00 N ATOM 0 H GLN A 27 0.520 -9.159 -2.900 1.00 0.00 H new ATOM 0 HA GLN A 27 0.962 -10.867 -5.047 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.462 -7.840 -5.267 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.040 -9.060 -6.420 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.192 -9.924 -4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.355 -8.181 -3.936 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.707 -8.308 -4.246 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.384 -8.733 -5.821 1.00 0.00 H new ATOM 425 N TYR A 28 3.115 -8.369 -4.842 1.00 0.00 N ATOM 426 CA TYR A 28 4.380 -7.784 -5.350 1.00 0.00 C ATOM 427 C TYR A 28 5.617 -8.475 -4.753 1.00 0.00 C ATOM 428 O TYR A 28 6.011 -9.517 -5.251 1.00 0.00 O ATOM 429 CB TYR A 28 4.263 -6.298 -5.000 1.00 0.00 C ATOM 430 CG TYR A 28 3.150 -5.650 -5.794 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.189 -5.669 -7.190 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.088 -5.019 -5.135 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.172 -5.064 -7.932 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.074 -4.409 -5.878 1.00 0.00 C ATOM 435 CZ TYR A 28 1.115 -4.432 -7.274 1.00 0.00 C ATOM 436 OH TYR A 28 0.116 -3.826 -8.002 1.00 0.00 O ATOM 0 H TYR A 28 2.780 -7.939 -3.980 1.00 0.00 H new ATOM 0 HA TYR A 28 4.519 -7.926 -6.422 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.070 -6.184 -3.933 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.207 -5.794 -5.209 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.009 -6.154 -7.698 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.053 -5.004 -4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.203 -5.085 -9.011 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.256 -3.918 -5.371 1.00 0.00 H new ATOM 0 HH TYR A 28 0.006 -4.292 -8.857 1.00 0.00 H new ATOM 446 N ARG A 29 6.220 -7.921 -3.721 1.00 0.00 N ATOM 447 CA ARG A 29 7.429 -8.514 -3.074 1.00 0.00 C ATOM 448 C ARG A 29 7.665 -7.932 -1.672 1.00 0.00 C ATOM 449 O ARG A 29 8.786 -7.681 -1.260 1.00 0.00 O ATOM 450 CB ARG A 29 8.642 -8.334 -3.999 1.00 0.00 C ATOM 451 CG ARG A 29 8.889 -6.848 -4.295 1.00 0.00 C ATOM 452 CD ARG A 29 10.351 -6.624 -4.694 1.00 0.00 C ATOM 453 NE ARG A 29 10.571 -5.180 -5.010 1.00 0.00 N ATOM 454 CZ ARG A 29 11.636 -4.561 -4.572 1.00 0.00 C ATOM 455 NH1 ARG A 29 11.682 -4.154 -3.329 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.638 -4.354 -5.387 1.00 0.00 N ATOM 0 H ARG A 29 5.907 -7.051 -3.290 1.00 0.00 H new ATOM 0 HA ARG A 29 7.269 -9.582 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.527 -8.768 -3.534 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.476 -8.872 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.230 -6.515 -5.097 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.648 -6.250 -3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.011 -6.933 -3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.600 -7.238 -5.560 1.00 0.00 H new ATOM 0 HE ARG A 29 9.886 -4.674 -5.571 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.890 -4.320 -2.708 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.510 -3.670 -2.981 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.584 -4.675 -6.354 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.474 -3.872 -5.056 1.00 0.00 H new ATOM 470 N VAL A 30 6.598 -7.734 -0.942 1.00 0.00 N ATOM 471 CA VAL A 30 6.671 -7.186 0.442 1.00 0.00 C ATOM 472 C VAL A 30 5.727 -8.040 1.310 1.00 0.00 C ATOM 473 O VAL A 30 4.888 -7.554 2.038 1.00 0.00 O ATOM 474 CB VAL A 30 6.356 -5.673 0.438 1.00 0.00 C ATOM 475 CG1 VAL A 30 6.916 -4.961 -0.794 1.00 0.00 C ATOM 476 CG2 VAL A 30 4.865 -5.371 0.429 1.00 0.00 C ATOM 0 H VAL A 30 5.650 -7.937 -1.260 1.00 0.00 H new ATOM 0 HA VAL A 30 7.672 -7.252 0.868 1.00 0.00 H new ATOM 0 HB VAL A 30 6.822 -5.316 1.356 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.666 -3.901 -0.747 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.999 -5.078 -0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.482 -5.396 -1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.712 -4.292 0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.412 -5.804 -0.463 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.401 -5.801 1.317 1.00 0.00 H new ATOM 486 N SER A 31 5.894 -9.340 1.195 1.00 0.00 N ATOM 487 CA SER A 31 5.108 -10.386 1.919 1.00 0.00 C ATOM 488 C SER A 31 4.741 -9.965 3.351 1.00 0.00 C ATOM 489 O SER A 31 3.602 -10.099 3.756 1.00 0.00 O ATOM 490 CB SER A 31 5.937 -11.677 1.876 1.00 0.00 C ATOM 491 OG SER A 31 5.339 -12.712 2.650 1.00 0.00 O ATOM 0 H SER A 31 6.601 -9.740 0.578 1.00 0.00 H new ATOM 0 HA SER A 31 4.146 -10.540 1.431 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.041 -12.009 0.843 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.941 -11.477 2.249 1.00 0.00 H new ATOM 0 HG SER A 31 5.892 -13.520 2.599 1.00 0.00 H new ATOM 497 N ASP A 32 5.693 -9.462 4.090 1.00 0.00 N ATOM 498 CA ASP A 32 5.461 -9.010 5.502 1.00 0.00 C ATOM 499 C ASP A 32 6.446 -7.926 5.944 1.00 0.00 C ATOM 500 O ASP A 32 6.052 -7.015 6.648 1.00 0.00 O ATOM 501 CB ASP A 32 5.539 -10.194 6.468 1.00 0.00 C ATOM 502 CG ASP A 32 4.208 -10.337 7.216 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.981 -9.562 8.134 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.435 -11.214 6.859 1.00 0.00 O ATOM 0 H ASP A 32 6.653 -9.340 3.767 1.00 0.00 H new ATOM 0 HA ASP A 32 4.460 -8.578 5.526 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.760 -11.110 5.920 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.352 -10.044 7.178 1.00 0.00 H new ATOM 509 N LYS A 33 7.688 -8.042 5.529 1.00 0.00 N ATOM 510 CA LYS A 33 8.788 -7.080 5.858 1.00 0.00 C ATOM 511 C LYS A 33 8.282 -5.632 5.790 1.00 0.00 C ATOM 512 O LYS A 33 8.343 -4.919 6.776 1.00 0.00 O ATOM 513 CB LYS A 33 9.914 -7.270 4.840 1.00 0.00 C ATOM 514 CG LYS A 33 10.561 -8.656 4.966 1.00 0.00 C ATOM 515 CD LYS A 33 10.266 -9.490 3.712 1.00 0.00 C ATOM 516 CE LYS A 33 11.572 -9.886 3.010 1.00 0.00 C ATOM 517 NZ LYS A 33 11.767 -11.364 3.081 1.00 0.00 N ATOM 0 H LYS A 33 7.997 -8.814 4.939 1.00 0.00 H new ATOM 0 HA LYS A 33 9.145 -7.272 6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.519 -7.142 3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.671 -6.500 4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.638 -8.553 5.099 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.178 -9.166 5.850 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.708 -10.385 3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.637 -8.920 3.028 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.546 -9.565 1.969 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.414 -9.378 3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.654 -11.620 2.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.812 -11.661 4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.971 -11.842 2.613 1.00 0.00 H new ATOM 531 N THR A 34 7.783 -5.218 4.644 1.00 0.00 N ATOM 532 CA THR A 34 7.255 -3.830 4.478 1.00 0.00 C ATOM 533 C THR A 34 5.792 -3.759 4.924 1.00 0.00 C ATOM 534 O THR A 34 5.336 -2.668 5.184 1.00 0.00 O ATOM 535 CB THR A 34 7.440 -3.322 3.037 1.00 0.00 C ATOM 536 OG1 THR A 34 8.244 -2.154 3.073 1.00 0.00 O ATOM 537 CG2 THR A 34 6.115 -2.978 2.344 1.00 0.00 C ATOM 0 H THR A 34 7.721 -5.797 3.806 1.00 0.00 H new ATOM 0 HA THR A 34 7.834 -3.166 5.120 1.00 0.00 H new ATOM 0 HB THR A 34 7.907 -4.125 2.466 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.059 -2.301 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.314 -2.626 1.332 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.485 -3.867 2.302 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.603 -2.197 2.905 1.00 0.00 H new ATOM 545 N VAL A 35 5.066 -4.857 5.012 1.00 0.00 N ATOM 546 CA VAL A 35 3.639 -4.811 5.448 1.00 0.00 C ATOM 547 C VAL A 35 3.631 -4.078 6.793 1.00 0.00 C ATOM 548 O VAL A 35 3.168 -2.964 6.861 1.00 0.00 O ATOM 549 CB VAL A 35 3.074 -6.236 5.568 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.593 -6.214 5.925 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.187 -6.943 4.225 1.00 0.00 C ATOM 0 H VAL A 35 5.413 -5.791 4.796 1.00 0.00 H new ATOM 0 HA VAL A 35 3.007 -4.292 4.728 1.00 0.00 H new ATOM 0 HB VAL A 35 3.642 -6.747 6.346 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.222 -7.236 6.003 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.456 -5.705 6.879 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.039 -5.685 5.149 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.786 -7.953 4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.622 -6.391 3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.234 -6.992 3.927 1.00 0.00 H new ATOM 561 N GLU A 36 4.143 -4.667 7.841 1.00 0.00 N ATOM 562 CA GLU A 36 4.161 -3.970 9.170 1.00 0.00 C ATOM 563 C GLU A 36 4.905 -2.615 9.105 1.00 0.00 C ATOM 564 O GLU A 36 4.543 -1.693 9.815 1.00 0.00 O ATOM 565 CB GLU A 36 4.772 -4.878 10.248 1.00 0.00 C ATOM 566 CG GLU A 36 6.090 -5.504 9.761 1.00 0.00 C ATOM 567 CD GLU A 36 7.181 -5.373 10.829 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.253 -6.237 11.688 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.931 -4.412 10.770 1.00 0.00 O ATOM 0 H GLU A 36 4.551 -5.602 7.839 1.00 0.00 H new ATOM 0 HA GLU A 36 3.127 -3.756 9.439 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.953 -4.301 11.155 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.065 -5.666 10.508 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.932 -6.556 9.523 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.413 -5.014 8.842 1.00 0.00 H new ATOM 576 N LYS A 37 5.918 -2.499 8.272 1.00 0.00 N ATOM 577 CA LYS A 37 6.724 -1.241 8.108 1.00 0.00 C ATOM 578 C LYS A 37 5.907 -0.110 7.453 1.00 0.00 C ATOM 579 O LYS A 37 5.699 0.949 8.021 1.00 0.00 O ATOM 580 CB LYS A 37 7.914 -1.574 7.196 1.00 0.00 C ATOM 581 CG LYS A 37 8.990 -0.489 7.269 1.00 0.00 C ATOM 582 CD LYS A 37 9.793 -0.472 5.965 1.00 0.00 C ATOM 583 CE LYS A 37 11.090 0.314 6.177 1.00 0.00 C ATOM 584 NZ LYS A 37 12.002 0.146 5.005 1.00 0.00 N ATOM 0 H LYS A 37 6.232 -3.262 7.672 1.00 0.00 H new ATOM 0 HA LYS A 37 7.039 -0.895 9.092 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.341 -2.533 7.488 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.569 -1.678 6.167 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.528 0.484 7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.653 -0.677 8.114 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.019 -1.491 5.651 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.205 -0.016 5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.863 1.370 6.320 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.587 -0.031 7.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.909 0.615 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.165 -0.867 4.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.567 0.573 4.162 1.00 0.00 H new ATOM 598 N VAL A 38 5.470 -0.366 6.247 1.00 0.00 N ATOM 599 CA VAL A 38 4.674 0.580 5.415 1.00 0.00 C ATOM 600 C VAL A 38 3.191 0.598 5.808 1.00 0.00 C ATOM 601 O VAL A 38 2.610 1.670 5.783 1.00 0.00 O ATOM 602 CB VAL A 38 4.878 0.176 3.944 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.091 1.056 2.976 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.354 0.280 3.561 1.00 0.00 C ATOM 0 H VAL A 38 5.648 -1.255 5.779 1.00 0.00 H new ATOM 0 HA VAL A 38 5.020 1.601 5.578 1.00 0.00 H new ATOM 0 HB VAL A 38 4.519 -0.850 3.864 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.273 0.725 1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.027 0.980 3.198 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.411 2.092 3.084 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.480 -0.009 2.518 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.694 1.307 3.697 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.942 -0.383 4.195 1.00 0.00 H new ATOM 614 N MET A 39 2.589 -0.523 6.161 1.00 0.00 N ATOM 615 CA MET A 39 1.138 -0.532 6.547 1.00 0.00 C ATOM 616 C MET A 39 0.933 0.321 7.801 1.00 0.00 C ATOM 617 O MET A 39 -0.076 0.991 7.908 1.00 0.00 O ATOM 618 CB MET A 39 0.591 -1.935 6.832 1.00 0.00 C ATOM 619 CG MET A 39 0.784 -2.908 5.660 1.00 0.00 C ATOM 620 SD MET A 39 -0.743 -3.060 4.695 1.00 0.00 S ATOM 621 CE MET A 39 -0.010 -3.786 3.207 1.00 0.00 C ATOM 0 H MET A 39 3.046 -1.434 6.197 1.00 0.00 H new ATOM 0 HA MET A 39 0.595 -0.130 5.692 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.085 -2.338 7.716 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.471 -1.863 7.066 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.592 -2.557 5.018 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.080 -3.887 6.038 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.537 -3.419 2.326 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.041 -3.505 3.145 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.093 -4.872 3.253 1.00 0.00 H new ATOM 631 N ALA A 40 1.877 0.295 8.719 1.00 0.00 N ATOM 632 CA ALA A 40 1.792 1.097 9.982 1.00 0.00 C ATOM 633 C ALA A 40 1.494 2.571 9.656 1.00 0.00 C ATOM 634 O ALA A 40 0.795 3.218 10.408 1.00 0.00 O ATOM 635 CB ALA A 40 3.120 1.013 10.741 1.00 0.00 C ATOM 0 H ALA A 40 2.725 -0.266 8.639 1.00 0.00 H new ATOM 0 HA ALA A 40 0.989 0.692 10.597 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.052 1.598 11.658 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.332 -0.027 10.989 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.921 1.408 10.117 1.00 0.00 H new ATOM 641 N VAL A 41 2.012 3.075 8.556 1.00 0.00 N ATOM 642 CA VAL A 41 1.803 4.485 8.112 1.00 0.00 C ATOM 643 C VAL A 41 0.575 4.520 7.186 1.00 0.00 C ATOM 644 O VAL A 41 -0.260 5.392 7.319 1.00 0.00 O ATOM 645 CB VAL A 41 3.121 4.951 7.455 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.988 5.284 5.969 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.670 6.169 8.200 1.00 0.00 C ATOM 0 H VAL A 41 2.599 2.533 7.922 1.00 0.00 H new ATOM 0 HA VAL A 41 1.585 5.176 8.926 1.00 0.00 H new ATOM 0 HB VAL A 41 3.809 4.108 7.526 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.955 5.603 5.580 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.652 4.400 5.427 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.262 6.087 5.840 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.600 6.493 7.732 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.942 6.979 8.160 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.860 5.904 9.240 1.00 0.00 H new ATOM 657 N VAL A 42 0.452 3.589 6.264 1.00 0.00 N ATOM 658 CA VAL A 42 -0.721 3.561 5.332 1.00 0.00 C ATOM 659 C VAL A 42 -2.026 3.496 6.139 1.00 0.00 C ATOM 660 O VAL A 42 -2.912 4.295 5.894 1.00 0.00 O ATOM 661 CB VAL A 42 -0.582 2.378 4.358 1.00 0.00 C ATOM 662 CG1 VAL A 42 -1.851 2.189 3.522 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.591 2.638 3.409 1.00 0.00 C ATOM 0 H VAL A 42 1.126 2.838 6.118 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.748 4.475 4.739 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.413 1.477 4.947 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.718 1.345 2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.696 1.995 4.182 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.043 3.092 2.943 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.692 1.801 2.718 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.408 3.554 2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.509 2.744 3.986 1.00 0.00 H new ATOM 673 N ARG A 43 -2.140 2.580 7.075 1.00 0.00 N ATOM 674 CA ARG A 43 -3.367 2.454 7.901 1.00 0.00 C ATOM 675 C ARG A 43 -3.405 3.484 9.044 1.00 0.00 C ATOM 676 O ARG A 43 -4.462 3.688 9.613 1.00 0.00 O ATOM 677 CB ARG A 43 -3.479 1.021 8.422 1.00 0.00 C ATOM 678 CG ARG A 43 -4.264 0.167 7.422 1.00 0.00 C ATOM 679 CD ARG A 43 -5.070 -0.912 8.155 1.00 0.00 C ATOM 680 NE ARG A 43 -6.313 -0.326 8.743 1.00 0.00 N ATOM 681 CZ ARG A 43 -6.929 -0.952 9.711 1.00 0.00 C ATOM 682 NH1 ARG A 43 -7.862 -1.826 9.427 1.00 0.00 N ATOM 683 NH2 ARG A 43 -6.609 -0.699 10.955 1.00 0.00 N ATOM 0 H ARG A 43 -1.411 1.903 7.299 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.232 2.672 7.275 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.485 0.600 8.573 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.978 1.014 9.391 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.936 0.800 6.842 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.578 -0.300 6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.330 -1.713 7.463 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.462 -1.356 8.943 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.679 0.558 8.390 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.105 -2.015 8.454 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.346 -2.318 10.178 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.882 -0.016 11.166 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.087 -1.185 11.714 1.00 0.00 H new ATOM 697 N GLU A 44 -2.302 4.127 9.365 1.00 0.00 N ATOM 698 CA GLU A 44 -2.273 5.156 10.450 1.00 0.00 C ATOM 699 C GLU A 44 -3.025 6.364 9.882 1.00 0.00 C ATOM 700 O GLU A 44 -3.845 6.967 10.549 1.00 0.00 O ATOM 701 CB GLU A 44 -0.807 5.481 10.804 1.00 0.00 C ATOM 702 CG GLU A 44 -0.543 6.964 11.109 1.00 0.00 C ATOM 703 CD GLU A 44 -1.074 7.378 12.492 1.00 0.00 C ATOM 704 OE1 GLU A 44 -0.542 6.903 13.484 1.00 0.00 O ATOM 705 OE2 GLU A 44 -2.005 8.168 12.536 1.00 0.00 O ATOM 0 H GLU A 44 -1.403 3.975 8.907 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.743 4.824 11.376 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.514 4.887 11.670 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.169 5.173 9.976 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.529 7.158 11.061 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.013 7.580 10.342 1.00 0.00 H new ATOM 712 N HIS A 45 -2.735 6.692 8.644 1.00 0.00 N ATOM 713 CA HIS A 45 -3.371 7.834 7.934 1.00 0.00 C ATOM 714 C HIS A 45 -4.635 7.393 7.171 1.00 0.00 C ATOM 715 O HIS A 45 -5.382 8.238 6.713 1.00 0.00 O ATOM 716 CB HIS A 45 -2.298 8.365 6.991 1.00 0.00 C ATOM 717 CG HIS A 45 -1.087 8.775 7.792 1.00 0.00 C ATOM 718 ND1 HIS A 45 -1.074 9.860 8.654 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.166 8.223 7.873 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.152 9.917 9.208 1.00 0.00 C ATOM 721 NE2 HIS A 45 0.949 8.943 8.766 1.00 0.00 N ATOM 0 H HIS A 45 -2.052 6.187 8.079 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.710 8.603 8.628 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.025 7.600 6.264 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.681 9.216 6.428 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.496 7.354 7.322 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.455 10.664 9.927 1.00 0.00 H new ATOM 0 HE2 HIS A 45 1.919 8.766 9.026 1.00 0.00 H new ATOM 729 N ASN A 46 -4.869 6.102 7.038 1.00 0.00 N ATOM 730 CA ASN A 46 -6.054 5.514 6.326 1.00 0.00 C ATOM 731 C ASN A 46 -5.969 5.700 4.800 1.00 0.00 C ATOM 732 O ASN A 46 -6.974 5.678 4.106 1.00 0.00 O ATOM 733 CB ASN A 46 -7.331 6.151 6.876 1.00 0.00 C ATOM 734 CG ASN A 46 -8.526 5.199 6.738 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.313 5.321 5.820 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.714 4.244 7.608 1.00 0.00 N ATOM 0 H ASN A 46 -4.244 5.393 7.420 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.064 4.439 6.508 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.189 6.411 7.925 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.537 7.079 6.342 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.511 3.615 7.511 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.064 4.127 8.385 1.00 0.00 H new ATOM 743 N TYR A 47 -4.778 5.876 4.280 1.00 0.00 N ATOM 744 CA TYR A 47 -4.567 6.063 2.811 1.00 0.00 C ATOM 745 C TYR A 47 -4.810 4.737 2.074 1.00 0.00 C ATOM 746 O TYR A 47 -4.030 3.805 2.168 1.00 0.00 O ATOM 747 CB TYR A 47 -3.141 6.570 2.570 1.00 0.00 C ATOM 748 CG TYR A 47 -3.077 7.470 1.358 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.832 8.647 1.311 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.255 7.121 0.283 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.762 9.476 0.184 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.185 7.946 -0.843 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.939 9.128 -0.896 1.00 0.00 C ATOM 754 OH TYR A 47 -2.879 9.960 -2.000 1.00 0.00 O ATOM 0 H TYR A 47 -3.919 5.898 4.830 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.273 6.798 2.425 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.792 7.113 3.448 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.470 5.722 2.432 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.467 8.916 2.142 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.673 6.212 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.343 10.385 0.147 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.550 7.673 -1.673 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.264 9.581 -2.662 1.00 0.00 H new