USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 368 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 1 MET CE :methyl -172:sc= -0.151 (180deg=-0.325) USER MOD Set 1.2: A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 4 GLN : amide:sc= -0.159 X(o=-0.31,f=-0.32) USER MOD Set 1.4: A 53 GLN : amide:sc= 0 X(o=-0.31,f=-0.61) USER MOD Set 2.1: A 28 LYS NZ :NH3+ 167:sc= -4.55! (180deg=-4.94!) USER MOD Set 2.2: A 46 TYR OH : rot 165:sc= -0.0737 USER MOD Set 3.1: A 36 THR OG1 : rot 180:sc=-0.00232 USER MOD Set 3.2: A 38 THR OG1 : rot -85:sc= -0.382 USER MOD Set 3.3: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.0205 X(o=-0.02,f=-0.15) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00891 USER MOD Single : A 21 LYS NZ :NH3+ 161:sc= -0.286 (180deg=-1.35!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.286 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.05 USER MOD Single : A 44 LYS NZ :NH3+ 138:sc= -1.23 (180deg=-4.72!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 10:sc= 0.404 USER MOD Single : A 56 MET CE :methyl -160:sc= -1.76 (180deg=-3.43!) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.95! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.010 9.631 2.486 1.00 0.00 N ATOM 2 CA MET A 1 -3.329 10.378 1.395 1.00 0.00 C ATOM 3 C MET A 1 -2.040 11.023 1.889 1.00 0.00 C ATOM 4 O MET A 1 -1.940 12.247 1.973 1.00 0.00 O ATOM 5 CB MET A 1 -4.286 11.449 0.868 1.00 0.00 C ATOM 6 CG MET A 1 -3.802 12.123 -0.405 1.00 0.00 C ATOM 7 SD MET A 1 -4.688 11.559 -1.871 1.00 0.00 S ATOM 8 CE MET A 1 -4.281 9.815 -1.864 1.00 0.00 C ATOM 0 H1 MET A 1 -4.884 9.203 2.120 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.380 8.883 2.840 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.242 10.284 3.261 1.00 0.00 H new ATOM 0 HA MET A 1 -3.064 9.684 0.598 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.259 10.995 0.681 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.430 12.207 1.638 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.920 13.202 -0.307 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.737 11.929 -0.532 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.637 9.355 -2.786 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.200 9.694 -1.791 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.758 9.333 -1.011 1.00 0.00 H new ATOM 20 N THR A 2 -1.054 10.194 2.215 1.00 0.00 N ATOM 21 CA THR A 2 0.228 10.685 2.702 1.00 0.00 C ATOM 22 C THR A 2 1.160 9.530 3.054 1.00 0.00 C ATOM 23 O THR A 2 2.321 9.507 2.647 1.00 0.00 O ATOM 24 CB THR A 2 0.023 11.579 3.928 1.00 0.00 C ATOM 25 OG1 THR A 2 1.252 11.802 4.596 1.00 0.00 O ATOM 26 CG2 THR A 2 -0.952 11.006 4.933 1.00 0.00 C ATOM 0 H THR A 2 -1.119 9.178 2.150 1.00 0.00 H new ATOM 0 HA THR A 2 0.689 11.269 1.905 1.00 0.00 H new ATOM 0 HB THR A 2 -0.390 12.510 3.540 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.101 12.376 5.376 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.050 11.690 5.776 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.925 10.871 4.460 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.585 10.043 5.288 1.00 0.00 H new ATOM 31 N ARG A 3 0.642 8.572 3.818 1.00 0.00 N ATOM 32 CA ARG A 3 1.429 7.417 4.232 1.00 0.00 C ATOM 33 C ARG A 3 0.931 6.144 3.559 1.00 0.00 C ATOM 34 O ARG A 3 0.309 5.296 4.200 1.00 0.00 O ATOM 35 CB ARG A 3 1.373 7.258 5.752 1.00 0.00 C ATOM 36 CG ARG A 3 2.574 7.851 6.469 1.00 0.00 C ATOM 37 CD ARG A 3 2.488 9.367 6.539 1.00 0.00 C ATOM 38 NE ARG A 3 3.489 9.930 7.439 1.00 0.00 N ATOM 39 CZ ARG A 3 3.431 9.826 8.762 1.00 0.00 C ATOM 40 NH1 ARG A 3 2.423 9.184 9.335 1.00 0.00 N ATOM 41 NH2 ARG A 3 4.382 10.365 9.513 1.00 0.00 N ATOM 0 H ARG A 3 -0.318 8.574 4.162 1.00 0.00 H new ATOM 0 HA ARG A 3 2.461 7.585 3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.466 7.733 6.126 1.00 0.00 H new ATOM 0 HB3 ARG A 3 1.301 6.198 5.996 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.635 7.442 7.477 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.488 7.561 5.951 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.622 9.784 5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.493 9.659 6.875 1.00 0.00 H new ATOM 0 HE ARG A 3 4.277 10.431 7.029 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.690 8.769 8.760 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.380 9.105 10.351 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.159 10.860 9.075 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.337 10.285 10.529 1.00 0.00 H new ATOM 55 N GLN A 4 1.208 6.014 2.266 1.00 0.00 N ATOM 56 CA GLN A 4 0.814 4.824 1.524 1.00 0.00 C ATOM 57 C GLN A 4 1.983 3.851 1.397 1.00 0.00 C ATOM 58 O GLN A 4 1.799 2.674 1.099 1.00 0.00 O ATOM 59 CB GLN A 4 0.298 5.191 0.131 1.00 0.00 C ATOM 60 CG GLN A 4 -1.213 5.102 0.003 1.00 0.00 C ATOM 61 CD GLN A 4 -1.898 6.435 0.225 1.00 0.00 C ATOM 62 OE1 GLN A 4 -2.678 6.596 1.166 1.00 0.00 O ATOM 63 NE2 GLN A 4 -1.614 7.399 -0.641 1.00 0.00 N ATOM 0 H GLN A 4 1.701 6.715 1.713 1.00 0.00 H new ATOM 0 HA GLN A 4 0.010 4.342 2.081 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.616 6.205 -0.110 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.757 4.530 -0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.468 4.728 -0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.593 4.378 0.724 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.962 7.222 -1.405 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.047 8.317 -0.542 1.00 0.00 H new ATOM 70 N GLU A 5 3.191 4.345 1.626 1.00 0.00 N ATOM 71 CA GLU A 5 4.377 3.517 1.511 1.00 0.00 C ATOM 72 C GLU A 5 4.455 2.477 2.626 1.00 0.00 C ATOM 73 O GLU A 5 4.973 1.380 2.420 1.00 0.00 O ATOM 74 CB GLU A 5 5.622 4.383 1.494 1.00 0.00 C ATOM 75 CG GLU A 5 6.875 3.631 1.088 1.00 0.00 C ATOM 76 CD GLU A 5 7.637 3.079 2.276 1.00 0.00 C ATOM 77 OE1 GLU A 5 7.831 3.828 3.257 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.040 1.898 2.226 1.00 0.00 O ATOM 0 H GLU A 5 3.373 5.313 1.892 1.00 0.00 H new ATOM 0 HA GLU A 5 4.313 2.973 0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.468 5.214 0.806 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.770 4.812 2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.602 2.811 0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.526 4.297 0.522 1.00 0.00 H new ATOM 85 N GLU A 6 3.956 2.823 3.808 1.00 0.00 N ATOM 86 CA GLU A 6 3.988 1.897 4.936 1.00 0.00 C ATOM 87 C GLU A 6 3.239 0.608 4.606 1.00 0.00 C ATOM 88 O GLU A 6 3.806 -0.486 4.657 1.00 0.00 O ATOM 89 CB GLU A 6 3.379 2.549 6.178 1.00 0.00 C ATOM 90 CG GLU A 6 3.962 3.917 6.490 1.00 0.00 C ATOM 91 CD GLU A 6 4.572 3.989 7.876 1.00 0.00 C ATOM 92 OE1 GLU A 6 3.816 3.869 8.863 1.00 0.00 O ATOM 93 OE2 GLU A 6 5.804 4.162 7.973 1.00 0.00 O ATOM 0 H GLU A 6 3.529 3.727 4.010 1.00 0.00 H new ATOM 0 HA GLU A 6 5.030 1.649 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.302 2.645 6.038 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.532 1.893 7.035 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.723 4.161 5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.179 4.670 6.402 1.00 0.00 H new ATOM 100 N LEU A 7 1.982 0.745 4.202 1.00 0.00 N ATOM 101 CA LEU A 7 1.194 -0.417 3.823 1.00 0.00 C ATOM 102 C LEU A 7 1.666 -0.946 2.476 1.00 0.00 C ATOM 103 O LEU A 7 1.557 -2.137 2.199 1.00 0.00 O ATOM 104 CB LEU A 7 -0.305 -0.128 3.836 1.00 0.00 C ATOM 105 CG LEU A 7 -0.837 0.735 2.705 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.332 0.501 2.542 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.558 2.199 2.982 1.00 0.00 C ATOM 0 H LEU A 7 1.493 1.637 4.129 1.00 0.00 H new ATOM 0 HA LEU A 7 1.352 -1.195 4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.836 -1.080 3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.551 0.357 4.781 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.331 0.460 1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.711 1.121 1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.513 -0.549 2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.844 0.763 3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.945 2.805 2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.045 2.493 3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.517 2.354 3.071 1.00 0.00 H new ATOM 113 N ALA A 8 2.207 -0.060 1.644 1.00 0.00 N ATOM 114 CA ALA A 8 2.820 -0.485 0.393 1.00 0.00 C ATOM 115 C ALA A 8 3.881 -1.544 0.699 1.00 0.00 C ATOM 116 O ALA A 8 4.132 -2.451 -0.092 1.00 0.00 O ATOM 117 CB ALA A 8 3.423 0.697 -0.346 1.00 0.00 C ATOM 0 H ALA A 8 2.233 0.946 1.812 1.00 0.00 H new ATOM 0 HA ALA A 8 2.059 -0.915 -0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.874 0.353 -1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.642 1.424 -0.569 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.186 1.164 0.276 1.00 0.00 H new ATOM 123 N ALA A 9 4.485 -1.432 1.879 1.00 0.00 N ATOM 124 CA ALA A 9 5.396 -2.454 2.350 1.00 0.00 C ATOM 125 C ALA A 9 4.573 -3.682 2.681 1.00 0.00 C ATOM 126 O ALA A 9 4.920 -4.804 2.313 1.00 0.00 O ATOM 127 CB ALA A 9 6.187 -1.970 3.554 1.00 0.00 C ATOM 0 H ALA A 9 4.357 -0.647 2.518 1.00 0.00 H new ATOM 0 HA ALA A 9 6.129 -2.694 1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.863 -2.758 3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.765 -1.088 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.501 -1.716 4.362 1.00 0.00 H new ATOM 133 N ALA A 10 3.411 -3.433 3.273 1.00 0.00 N ATOM 134 CA ALA A 10 2.451 -4.485 3.533 1.00 0.00 C ATOM 135 C ALA A 10 2.091 -5.178 2.222 1.00 0.00 C ATOM 136 O ALA A 10 1.992 -6.403 2.169 1.00 0.00 O ATOM 137 CB ALA A 10 1.214 -3.924 4.209 1.00 0.00 C ATOM 0 H ALA A 10 3.115 -2.507 3.581 1.00 0.00 H new ATOM 0 HA ALA A 10 2.893 -5.217 4.209 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.504 -4.730 4.396 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.495 -3.461 5.155 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.753 -3.178 3.562 1.00 0.00 H new ATOM 143 N ARG A 11 1.954 -4.391 1.142 1.00 0.00 N ATOM 144 CA ARG A 11 1.709 -4.961 -0.179 1.00 0.00 C ATOM 145 C ARG A 11 2.786 -6.005 -0.458 1.00 0.00 C ATOM 146 O ARG A 11 2.506 -7.098 -0.950 1.00 0.00 O ATOM 147 CB ARG A 11 1.719 -3.847 -1.251 1.00 0.00 C ATOM 148 CG ARG A 11 2.327 -4.244 -2.588 1.00 0.00 C ATOM 149 CD ARG A 11 1.625 -5.447 -3.190 1.00 0.00 C ATOM 150 NE ARG A 11 2.533 -6.257 -4.002 1.00 0.00 N ATOM 151 CZ ARG A 11 2.226 -6.792 -5.189 1.00 0.00 C ATOM 152 NH1 ARG A 11 1.024 -6.623 -5.732 1.00 0.00 N ATOM 153 NH2 ARG A 11 3.133 -7.509 -5.837 1.00 0.00 N ATOM 0 H ARG A 11 2.009 -3.373 1.163 1.00 0.00 H new ATOM 0 HA ARG A 11 0.729 -5.436 -0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.694 -3.517 -1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.269 -2.992 -0.859 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.266 -3.404 -3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.385 -4.470 -2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.206 -6.060 -2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.790 -5.110 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 11 3.470 -6.426 -3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.315 -6.077 -5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.811 -7.040 -6.638 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.058 -7.650 -5.430 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.906 -7.920 -6.743 1.00 0.00 H new ATOM 167 N ALA A 12 4.013 -5.664 -0.083 1.00 0.00 N ATOM 168 CA ALA A 12 5.140 -6.564 -0.241 1.00 0.00 C ATOM 169 C ALA A 12 4.816 -7.909 0.394 1.00 0.00 C ATOM 170 O ALA A 12 4.965 -8.958 -0.232 1.00 0.00 O ATOM 171 CB ALA A 12 6.380 -5.955 0.393 1.00 0.00 C ATOM 0 H ALA A 12 4.250 -4.764 0.335 1.00 0.00 H new ATOM 0 HA ALA A 12 5.336 -6.719 -1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.223 -6.636 0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.607 -5.005 -0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.200 -5.787 1.455 1.00 0.00 H new ATOM 177 N ALA A 13 4.303 -7.860 1.618 1.00 0.00 N ATOM 178 CA ALA A 13 3.871 -9.066 2.300 1.00 0.00 C ATOM 179 C ALA A 13 2.724 -9.694 1.538 1.00 0.00 C ATOM 180 O ALA A 13 2.747 -10.881 1.242 1.00 0.00 O ATOM 181 CB ALA A 13 3.438 -8.765 3.724 1.00 0.00 C ATOM 0 H ALA A 13 4.178 -7.001 2.153 1.00 0.00 H new ATOM 0 HA ALA A 13 4.712 -9.759 2.340 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.120 -9.687 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.274 -8.334 4.275 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.609 -8.057 3.710 1.00 0.00 H new ATOM 187 N LEU A 14 1.734 -8.874 1.200 1.00 0.00 N ATOM 188 CA LEU A 14 0.565 -9.349 0.480 1.00 0.00 C ATOM 189 C LEU A 14 0.962 -10.143 -0.752 1.00 0.00 C ATOM 190 O LEU A 14 0.485 -11.260 -0.963 1.00 0.00 O ATOM 191 CB LEU A 14 -0.331 -8.187 0.092 1.00 0.00 C ATOM 192 CG LEU A 14 -1.466 -7.894 1.066 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.195 -9.176 1.471 1.00 0.00 C ATOM 194 CD2 LEU A 14 -0.952 -7.153 2.289 1.00 0.00 C ATOM 0 H LEU A 14 1.721 -7.877 1.415 1.00 0.00 H new ATOM 0 HA LEU A 14 0.011 -10.012 1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.283 -7.292 -0.006 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.759 -8.390 -0.890 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.184 -7.251 0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.999 -8.933 2.166 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.613 -9.652 0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.493 -9.857 1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.780 -6.955 2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.204 -7.762 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.503 -6.209 1.980 1.00 0.00 H new ATOM 200 N HIS A 15 1.875 -9.597 -1.548 1.00 0.00 N ATOM 201 CA HIS A 15 2.366 -10.320 -2.710 1.00 0.00 C ATOM 202 C HIS A 15 2.894 -11.665 -2.242 1.00 0.00 C ATOM 203 O HIS A 15 2.713 -12.692 -2.896 1.00 0.00 O ATOM 204 CB HIS A 15 3.470 -9.529 -3.413 1.00 0.00 C ATOM 205 CG HIS A 15 4.118 -10.272 -4.541 1.00 0.00 C ATOM 206 ND1 HIS A 15 3.445 -10.639 -5.687 1.00 0.00 N ATOM 207 CD2 HIS A 15 5.389 -10.718 -4.694 1.00 0.00 C ATOM 208 CE1 HIS A 15 4.272 -11.277 -6.497 1.00 0.00 C ATOM 209 NE2 HIS A 15 5.456 -11.337 -5.916 1.00 0.00 N ATOM 0 H HIS A 15 2.283 -8.672 -1.412 1.00 0.00 H new ATOM 0 HA HIS A 15 1.557 -10.463 -3.426 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.051 -8.599 -3.796 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.232 -9.258 -2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.197 -10.607 -3.986 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.022 -11.680 -7.467 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.288 -11.774 -6.313 1.00 0.00 H new ATOM 218 N ASP A 16 3.484 -11.643 -1.053 1.00 0.00 N ATOM 219 CA ASP A 16 3.961 -12.847 -0.408 1.00 0.00 C ATOM 220 C ASP A 16 2.788 -13.680 0.133 1.00 0.00 C ATOM 221 O ASP A 16 2.828 -14.902 0.092 1.00 0.00 O ATOM 222 CB ASP A 16 4.952 -12.488 0.707 1.00 0.00 C ATOM 223 CG ASP A 16 6.156 -13.407 0.727 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.561 -13.881 -0.356 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.695 -13.655 1.826 1.00 0.00 O ATOM 0 H ASP A 16 3.642 -10.791 -0.516 1.00 0.00 H new ATOM 0 HA ASP A 16 4.482 -13.458 -1.145 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.286 -11.459 0.575 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.444 -12.537 1.670 1.00 0.00 H new ATOM 230 N LEU A 17 1.721 -13.021 0.604 1.00 0.00 N ATOM 231 CA LEU A 17 0.561 -13.734 1.143 1.00 0.00 C ATOM 232 C LEU A 17 0.110 -14.801 0.161 1.00 0.00 C ATOM 233 O LEU A 17 -0.298 -15.898 0.545 1.00 0.00 O ATOM 234 CB LEU A 17 -0.590 -12.764 1.417 1.00 0.00 C ATOM 235 CG LEU A 17 -0.858 -12.468 2.891 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.075 -11.257 3.362 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.338 -12.251 3.132 1.00 0.00 C ATOM 0 H LEU A 17 1.639 -12.004 0.622 1.00 0.00 H new ATOM 0 HA LEU A 17 0.850 -14.204 2.083 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.380 -11.824 0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.499 -13.171 0.974 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.528 -13.334 3.465 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.288 -11.073 4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.992 -11.441 3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.365 -10.385 2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.508 -12.042 4.188 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.684 -11.408 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.888 -13.148 2.847 1.00 0.00 H new ATOM 243 N MET A 18 0.233 -14.476 -1.116 1.00 0.00 N ATOM 244 CA MET A 18 -0.126 -15.397 -2.186 1.00 0.00 C ATOM 245 C MET A 18 0.662 -16.701 -2.080 1.00 0.00 C ATOM 246 O MET A 18 0.260 -17.726 -2.630 1.00 0.00 O ATOM 247 CB MET A 18 0.137 -14.746 -3.546 1.00 0.00 C ATOM 248 CG MET A 18 -1.090 -14.692 -4.441 1.00 0.00 C ATOM 249 SD MET A 18 -1.322 -16.202 -5.397 1.00 0.00 S ATOM 250 CE MET A 18 -0.256 -15.881 -6.800 1.00 0.00 C ATOM 0 H MET A 18 0.582 -13.574 -1.440 1.00 0.00 H new ATOM 0 HA MET A 18 -1.187 -15.628 -2.090 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.507 -13.733 -3.389 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.926 -15.298 -4.057 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.974 -14.516 -3.828 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.001 -13.846 -5.122 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.292 -16.728 -7.485 1.00 0.00 H new ATOM 0 HE2 MET A 18 -0.594 -14.982 -7.316 1.00 0.00 H new ATOM 0 HE3 MET A 18 0.768 -15.737 -6.454 1.00 0.00 H new ATOM 260 N THR A 19 1.796 -16.653 -1.385 1.00 0.00 N ATOM 261 CA THR A 19 2.660 -17.824 -1.240 1.00 0.00 C ATOM 262 C THR A 19 3.459 -17.762 0.063 1.00 0.00 C ATOM 263 O THR A 19 3.250 -18.569 0.968 1.00 0.00 O ATOM 264 CB THR A 19 3.608 -17.935 -2.444 1.00 0.00 C ATOM 265 OG1 THR A 19 4.829 -18.552 -2.072 1.00 0.00 O ATOM 266 CG2 THR A 19 3.943 -16.602 -3.085 1.00 0.00 C ATOM 0 H THR A 19 2.139 -15.816 -0.913 1.00 0.00 H new ATOM 0 HA THR A 19 2.027 -18.711 -1.204 1.00 0.00 H new ATOM 0 HB THR A 19 3.065 -18.538 -3.172 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.416 -18.614 -2.854 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.616 -16.762 -3.927 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.027 -16.127 -3.438 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.427 -15.957 -2.352 1.00 0.00 H new ATOM 271 N GLY A 20 4.393 -16.818 0.141 1.00 0.00 N ATOM 272 CA GLY A 20 5.196 -16.659 1.342 1.00 0.00 C ATOM 273 C GLY A 20 4.355 -16.317 2.556 1.00 0.00 C ATOM 274 O GLY A 20 4.106 -17.171 3.406 1.00 0.00 O ATOM 0 H GLY A 20 4.609 -16.159 -0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.747 -17.580 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.934 -15.873 1.181 1.00 0.00 H new ATOM 278 N LYS A 21 3.914 -15.061 2.634 1.00 0.00 N ATOM 279 CA LYS A 21 3.079 -14.603 3.737 1.00 0.00 C ATOM 280 C LYS A 21 1.875 -15.516 3.923 1.00 0.00 C ATOM 281 O LYS A 21 1.781 -16.591 3.334 1.00 0.00 O ATOM 282 CB LYS A 21 2.583 -13.168 3.498 1.00 0.00 C ATOM 283 CG LYS A 21 3.107 -12.164 4.503 1.00 0.00 C ATOM 284 CD LYS A 21 2.009 -11.651 5.416 1.00 0.00 C ATOM 285 CE LYS A 21 2.513 -11.377 6.829 1.00 0.00 C ATOM 286 NZ LYS A 21 3.962 -11.029 6.863 1.00 0.00 N ATOM 0 H LYS A 21 4.124 -14.342 1.941 1.00 0.00 H new ATOM 0 HA LYS A 21 3.694 -14.625 4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.878 -12.854 2.497 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.493 -13.161 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.891 -12.626 5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.562 -11.326 3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.590 -10.736 4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.201 -12.382 5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.937 -10.561 7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.340 -12.256 7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.183 -10.549 7.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.529 -11.897 6.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.186 -10.398 6.067 1.00 0.00 H new ATOM 300 N ARG A 22 0.936 -15.032 4.709 1.00 0.00 N ATOM 301 CA ARG A 22 -0.296 -15.738 4.982 1.00 0.00 C ATOM 302 C ARG A 22 -1.387 -14.753 5.343 1.00 0.00 C ATOM 303 O ARG A 22 -2.525 -14.882 4.893 1.00 0.00 O ATOM 304 CB ARG A 22 -0.101 -16.712 6.131 1.00 0.00 C ATOM 305 CG ARG A 22 -1.381 -17.428 6.517 1.00 0.00 C ATOM 306 CD ARG A 22 -1.095 -18.785 7.129 1.00 0.00 C ATOM 307 NE ARG A 22 -0.422 -18.676 8.421 1.00 0.00 N ATOM 308 CZ ARG A 22 -0.345 -19.672 9.297 1.00 0.00 C ATOM 309 NH1 ARG A 22 -0.896 -20.845 9.020 1.00 0.00 N ATOM 310 NH2 ARG A 22 0.284 -19.494 10.451 1.00 0.00 N ATOM 0 H ARG A 22 1.008 -14.130 5.180 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.584 -16.290 4.088 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.653 -17.449 5.853 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.284 -16.173 6.997 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.941 -16.818 7.226 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.011 -17.550 5.636 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.031 -19.330 7.253 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.475 -19.366 6.446 1.00 0.00 H new ATOM 0 HE ARG A 22 0.013 -17.786 8.664 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.380 -20.984 8.133 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.836 -21.609 9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.709 -18.592 10.666 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.343 -20.259 11.123 1.00 0.00 H new ATOM 324 N VAL A 23 -1.035 -13.774 6.170 1.00 0.00 N ATOM 325 CA VAL A 23 -1.990 -12.772 6.599 1.00 0.00 C ATOM 326 C VAL A 23 -1.310 -11.434 6.858 1.00 0.00 C ATOM 327 O VAL A 23 -0.341 -11.347 7.611 1.00 0.00 O ATOM 328 CB VAL A 23 -2.752 -13.228 7.864 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.617 -12.108 8.434 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.600 -14.446 7.555 1.00 0.00 C ATOM 0 H VAL A 23 -0.097 -13.658 6.553 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.707 -12.646 5.788 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.013 -13.491 8.621 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.137 -12.466 9.322 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.986 -11.260 8.700 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.347 -11.796 7.687 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.131 -14.757 8.454 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.320 -14.199 6.775 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.959 -15.259 7.213 1.00 0.00 H new ATOM 334 N ALA A 24 -1.855 -10.392 6.248 1.00 0.00 N ATOM 335 CA ALA A 24 -1.334 -9.048 6.421 1.00 0.00 C ATOM 336 C ALA A 24 -2.376 -8.153 7.072 1.00 0.00 C ATOM 337 O ALA A 24 -3.562 -8.223 6.747 1.00 0.00 O ATOM 338 CB ALA A 24 -0.910 -8.477 5.083 1.00 0.00 C ATOM 0 H ALA A 24 -2.661 -10.454 5.627 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.463 -9.093 7.075 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.521 -7.469 5.225 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.135 -9.107 4.648 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.769 -8.444 4.413 1.00 0.00 H new ATOM 344 N THR A 25 -1.930 -7.320 7.998 1.00 0.00 N ATOM 345 CA THR A 25 -2.824 -6.410 8.699 1.00 0.00 C ATOM 346 C THR A 25 -2.098 -5.115 9.033 1.00 0.00 C ATOM 347 O THR A 25 -1.146 -5.116 9.813 1.00 0.00 O ATOM 348 CB THR A 25 -3.358 -7.062 9.978 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.690 -6.080 10.946 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.377 -8.021 10.611 1.00 0.00 C ATOM 0 H THR A 25 -0.953 -7.254 8.283 1.00 0.00 H new ATOM 0 HA THR A 25 -3.668 -6.183 8.048 1.00 0.00 H new ATOM 0 HB THR A 25 -4.242 -7.621 9.670 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.030 -6.519 11.754 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.816 -8.448 11.512 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.143 -8.820 9.907 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.463 -7.487 10.871 1.00 0.00 H new ATOM 355 N VAL A 26 -2.540 -4.011 8.441 1.00 0.00 N ATOM 356 CA VAL A 26 -1.889 -2.727 8.682 1.00 0.00 C ATOM 357 C VAL A 26 -2.893 -1.639 9.040 1.00 0.00 C ATOM 358 O VAL A 26 -4.096 -1.782 8.810 1.00 0.00 O ATOM 359 CB VAL A 26 -1.050 -2.258 7.474 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.408 -2.651 7.655 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.600 -2.816 6.169 1.00 0.00 C ATOM 0 H VAL A 26 -3.333 -3.977 7.801 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.222 -2.891 9.528 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.113 -1.171 7.422 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.985 -2.313 6.795 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.800 -2.187 8.560 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.485 -3.735 7.740 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.987 -2.468 5.337 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.581 -3.905 6.202 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.626 -2.475 6.031 1.00 0.00 H new ATOM 365 N GLN A 27 -2.380 -0.549 9.600 1.00 0.00 N ATOM 366 CA GLN A 27 -3.208 0.580 9.994 1.00 0.00 C ATOM 367 C GLN A 27 -2.784 1.843 9.251 1.00 0.00 C ATOM 368 O GLN A 27 -1.647 2.298 9.382 1.00 0.00 O ATOM 369 CB GLN A 27 -3.104 0.806 11.503 1.00 0.00 C ATOM 370 CG GLN A 27 -4.300 0.286 12.284 1.00 0.00 C ATOM 371 CD GLN A 27 -4.875 1.324 13.228 1.00 0.00 C ATOM 372 OE1 GLN A 27 -5.809 2.046 12.882 1.00 0.00 O ATOM 373 NE2 GLN A 27 -4.317 1.404 14.432 1.00 0.00 N ATOM 0 H GLN A 27 -1.386 -0.425 9.792 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.243 0.354 9.735 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.201 0.320 11.873 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.993 1.873 11.695 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.074 -0.034 11.586 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.002 -0.594 12.855 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.544 0.786 14.678 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.662 2.084 15.110 1.00 0.00 H new ATOM 380 N LYS A 28 -3.699 2.400 8.470 1.00 0.00 N ATOM 381 CA LYS A 28 -3.413 3.602 7.697 1.00 0.00 C ATOM 382 C LYS A 28 -4.176 4.801 8.250 1.00 0.00 C ATOM 383 O LYS A 28 -4.863 4.698 9.266 1.00 0.00 O ATOM 384 CB LYS A 28 -3.785 3.381 6.232 1.00 0.00 C ATOM 385 CG LYS A 28 -2.830 2.461 5.488 1.00 0.00 C ATOM 386 CD LYS A 28 -2.950 1.024 5.969 1.00 0.00 C ATOM 387 CE LYS A 28 -4.389 0.541 5.933 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.093 0.954 4.682 1.00 0.00 N ATOM 0 H LYS A 28 -4.646 2.039 8.354 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.346 3.810 7.772 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.790 2.963 6.181 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.815 4.345 5.725 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.039 2.506 4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.806 2.808 5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.333 0.378 5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.565 0.947 6.986 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.408 -0.546 6.016 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.925 0.936 6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.986 0.427 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.295 1.974 4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.489 0.749 3.860 1.00 0.00 H new ATOM 402 N ASP A 29 -4.054 5.938 7.569 1.00 0.00 N ATOM 403 CA ASP A 29 -4.737 7.156 7.989 1.00 0.00 C ATOM 404 C ASP A 29 -5.962 7.419 7.120 1.00 0.00 C ATOM 405 O ASP A 29 -6.198 8.546 6.687 1.00 0.00 O ATOM 406 CB ASP A 29 -3.782 8.350 7.923 1.00 0.00 C ATOM 407 CG ASP A 29 -3.330 8.650 6.507 1.00 0.00 C ATOM 408 OD1 ASP A 29 -2.808 7.730 5.842 1.00 0.00 O ATOM 409 OD2 ASP A 29 -3.497 9.805 6.063 1.00 0.00 O ATOM 0 H ASP A 29 -3.489 6.040 6.726 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.067 7.022 9.019 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.274 9.229 8.338 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.910 8.149 8.545 1.00 0.00 H new ATOM 414 N GLY A 30 -6.736 6.368 6.867 1.00 0.00 N ATOM 415 CA GLY A 30 -7.928 6.500 6.049 1.00 0.00 C ATOM 416 C GLY A 30 -8.658 5.182 5.883 1.00 0.00 C ATOM 417 O GLY A 30 -9.866 5.101 6.107 1.00 0.00 O ATOM 0 H GLY A 30 -6.558 5.426 7.215 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.599 7.230 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.652 6.887 5.068 1.00 0.00 H new ATOM 421 N ARG A 31 -7.921 4.148 5.493 1.00 0.00 N ATOM 422 CA ARG A 31 -8.497 2.822 5.310 1.00 0.00 C ATOM 423 C ARG A 31 -7.741 1.789 6.132 1.00 0.00 C ATOM 424 O ARG A 31 -6.705 2.086 6.717 1.00 0.00 O ATOM 425 CB ARG A 31 -8.482 2.415 3.833 1.00 0.00 C ATOM 426 CG ARG A 31 -9.482 1.316 3.486 1.00 0.00 C ATOM 427 CD ARG A 31 -10.850 1.587 4.090 1.00 0.00 C ATOM 428 NE ARG A 31 -11.295 2.956 3.843 1.00 0.00 N ATOM 429 CZ ARG A 31 -12.528 3.385 4.093 1.00 0.00 C ATOM 430 NH1 ARG A 31 -13.432 2.554 4.594 1.00 0.00 N ATOM 431 NH2 ARG A 31 -12.858 4.644 3.842 1.00 0.00 N ATOM 0 H ARG A 31 -6.921 4.203 5.297 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.531 2.862 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.694 3.292 3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.480 2.078 3.569 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.572 1.236 2.403 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.109 0.358 3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.576 0.889 3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.815 1.405 5.164 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.623 3.619 3.458 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.181 1.584 4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.378 2.884 4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.165 5.286 3.456 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.805 4.971 4.035 1.00 0.00 H new ATOM 445 N ARG A 32 -8.294 0.585 6.194 1.00 0.00 N ATOM 446 CA ARG A 32 -7.702 -0.508 6.951 1.00 0.00 C ATOM 447 C ARG A 32 -7.415 -1.705 6.048 1.00 0.00 C ATOM 448 O ARG A 32 -8.287 -2.135 5.293 1.00 0.00 O ATOM 449 CB ARG A 32 -8.677 -0.934 8.041 1.00 0.00 C ATOM 450 CG ARG A 32 -9.968 -1.503 7.474 1.00 0.00 C ATOM 451 CD ARG A 32 -11.143 -1.276 8.412 1.00 0.00 C ATOM 452 NE ARG A 32 -11.460 0.140 8.563 1.00 0.00 N ATOM 453 CZ ARG A 32 -12.316 0.610 9.464 1.00 0.00 C ATOM 454 NH1 ARG A 32 -12.935 -0.222 10.291 1.00 0.00 N ATOM 455 NH2 ARG A 32 -12.553 1.912 9.540 1.00 0.00 N ATOM 0 H ARG A 32 -9.164 0.340 5.722 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.762 -0.166 7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.203 -1.681 8.677 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.908 -0.077 8.673 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.177 -1.040 6.510 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.847 -2.571 7.295 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.017 -1.804 8.031 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.914 -1.702 9.389 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.999 0.806 7.943 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.754 -1.224 10.236 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.592 0.141 10.982 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.078 2.555 8.906 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.210 2.271 10.232 1.00 0.00 H new ATOM 469 N VAL A 33 -6.205 -2.257 6.131 1.00 0.00 N ATOM 470 CA VAL A 33 -5.871 -3.435 5.336 1.00 0.00 C ATOM 471 C VAL A 33 -5.566 -4.634 6.215 1.00 0.00 C ATOM 472 O VAL A 33 -4.457 -4.772 6.718 1.00 0.00 O ATOM 473 CB VAL A 33 -4.670 -3.216 4.396 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.740 -4.174 3.217 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.598 -1.778 3.917 1.00 0.00 C ATOM 0 H VAL A 33 -5.453 -1.915 6.729 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.758 -3.623 4.730 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.759 -3.422 4.959 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.885 -4.008 2.562 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.723 -5.201 3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.662 -4.001 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.740 -1.657 3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.511 -1.529 3.376 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.492 -1.114 4.775 1.00 0.00 H new ATOM 479 N GLU A 34 -6.540 -5.528 6.332 1.00 0.00 N ATOM 480 CA GLU A 34 -6.362 -6.780 7.055 1.00 0.00 C ATOM 481 C GLU A 34 -6.814 -7.922 6.158 1.00 0.00 C ATOM 482 O GLU A 34 -8.000 -8.049 5.857 1.00 0.00 O ATOM 483 CB GLU A 34 -7.164 -6.779 8.357 1.00 0.00 C ATOM 484 CG GLU A 34 -6.613 -5.832 9.411 1.00 0.00 C ATOM 485 CD GLU A 34 -7.669 -5.377 10.398 1.00 0.00 C ATOM 486 OE1 GLU A 34 -8.616 -4.681 9.976 1.00 0.00 O ATOM 487 OE2 GLU A 34 -7.550 -5.716 11.595 1.00 0.00 O ATOM 0 H GLU A 34 -7.470 -5.407 5.931 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.311 -6.902 7.316 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.196 -6.505 8.138 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.182 -7.790 8.763 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.806 -6.326 9.951 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.181 -4.960 8.920 1.00 0.00 H new ATOM 494 N PHE A 35 -5.862 -8.702 5.669 1.00 0.00 N ATOM 495 CA PHE A 35 -6.180 -9.744 4.706 1.00 0.00 C ATOM 496 C PHE A 35 -5.373 -11.012 4.920 1.00 0.00 C ATOM 497 O PHE A 35 -4.328 -11.003 5.569 1.00 0.00 O ATOM 498 CB PHE A 35 -5.930 -9.213 3.302 1.00 0.00 C ATOM 499 CG PHE A 35 -7.096 -8.439 2.761 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.420 -7.189 3.272 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.901 -8.985 1.778 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.509 -6.488 2.787 1.00 0.00 C ATOM 503 CE2 PHE A 35 -8.989 -8.289 1.286 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.292 -7.037 1.790 1.00 0.00 C ATOM 0 H PHE A 35 -4.875 -8.635 5.919 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.229 -10.008 4.843 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.047 -8.574 3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.712 -10.048 2.636 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.815 -6.760 4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.677 -9.968 1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.747 -5.513 3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.602 -8.722 0.509 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.139 -6.489 1.405 1.00 0.00 H new ATOM 514 N THR A 36 -5.861 -12.101 4.332 1.00 0.00 N ATOM 515 CA THR A 36 -5.175 -13.378 4.399 1.00 0.00 C ATOM 516 C THR A 36 -4.910 -13.908 2.997 1.00 0.00 C ATOM 517 O THR A 36 -4.963 -13.158 2.024 1.00 0.00 O ATOM 518 CB THR A 36 -5.984 -14.388 5.209 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.011 -14.961 4.421 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.624 -13.783 6.437 1.00 0.00 C ATOM 0 H THR A 36 -6.733 -12.119 3.803 1.00 0.00 H new ATOM 0 HA THR A 36 -4.220 -13.228 4.902 1.00 0.00 H new ATOM 0 HB THR A 36 -5.269 -15.147 5.526 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.515 -15.606 4.960 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.185 -14.550 6.970 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.850 -13.380 7.090 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.300 -12.982 6.138 1.00 0.00 H new ATOM 525 N ALA A 37 -4.619 -15.197 2.896 1.00 0.00 N ATOM 526 CA ALA A 37 -4.320 -15.803 1.607 1.00 0.00 C ATOM 527 C ALA A 37 -5.584 -16.309 0.915 1.00 0.00 C ATOM 528 O ALA A 37 -5.599 -17.403 0.351 1.00 0.00 O ATOM 529 CB ALA A 37 -3.320 -16.933 1.786 1.00 0.00 C ATOM 0 H ALA A 37 -4.584 -15.840 3.687 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.884 -15.037 0.966 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.101 -17.382 0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.401 -16.540 2.220 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.740 -17.689 2.449 1.00 0.00 H new ATOM 535 N THR A 38 -6.639 -15.500 0.948 1.00 0.00 N ATOM 536 CA THR A 38 -7.900 -15.851 0.303 1.00 0.00 C ATOM 537 C THR A 38 -8.403 -14.688 -0.542 1.00 0.00 C ATOM 538 O THR A 38 -8.678 -14.841 -1.732 1.00 0.00 O ATOM 539 CB THR A 38 -8.948 -16.227 1.353 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.334 -15.090 2.105 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.471 -17.282 2.326 1.00 0.00 C ATOM 0 H THR A 38 -6.645 -14.594 1.416 1.00 0.00 H new ATOM 0 HA THR A 38 -7.729 -16.710 -0.346 1.00 0.00 H new ATOM 0 HB THR A 38 -9.788 -16.632 0.789 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.700 -14.953 2.840 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.263 -17.501 3.042 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.214 -18.190 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.592 -16.916 2.857 1.00 0.00 H new ATOM 546 N SER A 39 -8.498 -13.520 0.082 1.00 0.00 N ATOM 547 CA SER A 39 -8.932 -12.311 -0.604 1.00 0.00 C ATOM 548 C SER A 39 -7.735 -11.455 -1.020 1.00 0.00 C ATOM 549 O SER A 39 -7.888 -10.484 -1.761 1.00 0.00 O ATOM 550 CB SER A 39 -9.849 -11.494 0.304 1.00 0.00 C ATOM 551 OG SER A 39 -10.342 -12.283 1.374 1.00 0.00 O ATOM 0 H SER A 39 -8.278 -13.385 1.069 1.00 0.00 H new ATOM 0 HA SER A 39 -9.475 -12.610 -1.501 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.304 -10.637 0.701 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.683 -11.100 -0.276 1.00 0.00 H new ATOM 0 HG SER A 39 -10.925 -11.737 1.942 1.00 0.00 H new ATOM 557 N VAL A 40 -6.545 -11.816 -0.540 1.00 0.00 N ATOM 558 CA VAL A 40 -5.336 -11.060 -0.844 1.00 0.00 C ATOM 559 C VAL A 40 -5.234 -10.748 -2.339 1.00 0.00 C ATOM 560 O VAL A 40 -4.578 -9.788 -2.722 1.00 0.00 O ATOM 561 CB VAL A 40 -4.062 -11.796 -0.355 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.141 -13.276 -0.680 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.792 -11.187 -0.939 1.00 0.00 C ATOM 0 H VAL A 40 -6.395 -12.627 0.060 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.407 -10.117 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.014 -11.676 0.727 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.238 -13.774 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.010 -13.711 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.232 -13.407 -1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.924 -11.733 -0.570 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.825 -11.250 -2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.718 -10.142 -0.638 1.00 0.00 H new ATOM 567 N SER A 41 -5.844 -11.574 -3.181 1.00 0.00 N ATOM 568 CA SER A 41 -5.815 -11.320 -4.618 1.00 0.00 C ATOM 569 C SER A 41 -6.573 -10.033 -4.924 1.00 0.00 C ATOM 570 O SER A 41 -6.021 -9.083 -5.493 1.00 0.00 O ATOM 571 CB SER A 41 -6.435 -12.491 -5.383 1.00 0.00 C ATOM 572 OG SER A 41 -6.283 -13.706 -4.669 1.00 0.00 O ATOM 0 H SER A 41 -6.356 -12.411 -2.902 1.00 0.00 H new ATOM 0 HA SER A 41 -4.778 -11.213 -4.937 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.494 -12.297 -5.555 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.964 -12.580 -6.362 1.00 0.00 H new ATOM 0 HG SER A 41 -6.689 -14.438 -5.179 1.00 0.00 H new ATOM 578 N ASP A 42 -7.814 -9.974 -4.456 1.00 0.00 N ATOM 579 CA ASP A 42 -8.626 -8.780 -4.606 1.00 0.00 C ATOM 580 C ASP A 42 -7.940 -7.618 -3.912 1.00 0.00 C ATOM 581 O ASP A 42 -7.897 -6.490 -4.416 1.00 0.00 O ATOM 582 CB ASP A 42 -10.011 -9.008 -4.000 1.00 0.00 C ATOM 583 CG ASP A 42 -11.129 -8.636 -4.955 1.00 0.00 C ATOM 584 OD1 ASP A 42 -11.376 -7.427 -5.139 1.00 0.00 O ATOM 585 OD2 ASP A 42 -11.758 -9.556 -5.519 1.00 0.00 O ATOM 0 H ASP A 42 -8.277 -10.742 -3.970 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.743 -8.552 -5.665 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.113 -10.056 -3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.106 -8.420 -3.087 1.00 0.00 H new ATOM 590 N LEU A 43 -7.364 -7.924 -2.758 1.00 0.00 N ATOM 591 CA LEU A 43 -6.646 -6.937 -1.989 1.00 0.00 C ATOM 592 C LEU A 43 -5.426 -6.451 -2.752 1.00 0.00 C ATOM 593 O LEU A 43 -5.167 -5.252 -2.825 1.00 0.00 O ATOM 594 CB LEU A 43 -6.211 -7.537 -0.654 1.00 0.00 C ATOM 595 CG LEU A 43 -5.935 -6.538 0.477 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.856 -7.093 1.389 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.525 -5.173 -0.057 1.00 0.00 C ATOM 0 H LEU A 43 -7.384 -8.854 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.307 -6.089 -1.809 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.985 -8.228 -0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.308 -8.125 -0.820 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.858 -6.400 1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.659 -6.384 2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.190 -8.040 1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.943 -7.255 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.339 -4.497 0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.617 -5.273 -0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.324 -4.771 -0.679 1.00 0.00 H new ATOM 603 N LYS A 44 -4.686 -7.390 -3.340 1.00 0.00 N ATOM 604 CA LYS A 44 -3.483 -7.039 -4.076 1.00 0.00 C ATOM 605 C LYS A 44 -3.781 -5.960 -5.088 1.00 0.00 C ATOM 606 O LYS A 44 -2.949 -5.103 -5.334 1.00 0.00 O ATOM 607 CB LYS A 44 -2.857 -8.248 -4.766 1.00 0.00 C ATOM 608 CG LYS A 44 -1.349 -8.317 -4.577 1.00 0.00 C ATOM 609 CD LYS A 44 -0.994 -9.118 -3.343 1.00 0.00 C ATOM 610 CE LYS A 44 -1.131 -10.611 -3.597 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.323 -11.053 -4.767 1.00 0.00 N ATOM 0 H LYS A 44 -4.899 -8.387 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.760 -6.664 -3.352 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.310 -9.159 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.084 -8.211 -5.831 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.889 -8.771 -5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.943 -7.309 -4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.028 -8.890 -3.040 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.643 -8.826 -2.518 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.816 -11.160 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.180 -10.855 -3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.146 -11.954 -4.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.945 -11.180 -5.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.396 -10.333 -4.984 1.00 0.00 H new ATOM 625 N LYS A 45 -4.978 -5.978 -5.653 1.00 0.00 N ATOM 626 CA LYS A 45 -5.367 -4.912 -6.561 1.00 0.00 C ATOM 627 C LYS A 45 -5.423 -3.606 -5.777 1.00 0.00 C ATOM 628 O LYS A 45 -4.758 -2.629 -6.122 1.00 0.00 O ATOM 629 CB LYS A 45 -6.722 -5.207 -7.219 1.00 0.00 C ATOM 630 CG LYS A 45 -7.391 -3.985 -7.850 1.00 0.00 C ATOM 631 CD LYS A 45 -6.408 -3.139 -8.650 1.00 0.00 C ATOM 632 CE LYS A 45 -7.132 -2.204 -9.603 1.00 0.00 C ATOM 633 NZ LYS A 45 -7.340 -2.823 -10.941 1.00 0.00 N ATOM 0 H LYS A 45 -5.682 -6.701 -5.504 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.632 -4.834 -7.362 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.583 -5.968 -7.987 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.393 -5.629 -6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.200 -4.313 -8.502 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.840 -3.374 -7.067 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.787 -2.558 -7.969 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.740 -3.790 -9.214 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.097 -1.928 -9.177 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.558 -1.284 -9.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.837 -2.152 -11.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.419 -3.063 -11.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.910 -3.687 -10.839 1.00 0.00 H new ATOM 647 N TYR A 46 -6.177 -3.617 -4.684 1.00 0.00 N ATOM 648 CA TYR A 46 -6.291 -2.438 -3.837 1.00 0.00 C ATOM 649 C TYR A 46 -4.906 -2.001 -3.356 1.00 0.00 C ATOM 650 O TYR A 46 -4.539 -0.831 -3.469 1.00 0.00 O ATOM 651 CB TYR A 46 -7.231 -2.730 -2.651 1.00 0.00 C ATOM 652 CG TYR A 46 -7.020 -1.856 -1.424 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.598 -0.536 -1.537 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.254 -2.361 -0.151 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.398 0.248 -0.416 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.065 -1.580 0.973 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.638 -0.276 0.836 1.00 0.00 C ATOM 658 OH TYR A 46 -6.449 0.503 1.953 1.00 0.00 O ATOM 0 H TYR A 46 -6.715 -4.423 -4.366 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.720 -1.619 -4.414 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.261 -2.613 -2.988 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.108 -3.773 -2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.424 -0.116 -2.517 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.589 -3.381 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.055 1.267 -0.521 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.251 -1.989 1.955 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.880 0.079 2.724 1.00 0.00 H new ATOM 668 N ILE A 47 -4.149 -2.948 -2.816 1.00 0.00 N ATOM 669 CA ILE A 47 -2.813 -2.661 -2.316 1.00 0.00 C ATOM 670 C ILE A 47 -1.869 -2.297 -3.470 1.00 0.00 C ATOM 671 O ILE A 47 -0.956 -1.490 -3.307 1.00 0.00 O ATOM 672 CB ILE A 47 -2.265 -3.834 -1.470 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.361 -3.301 -0.360 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.543 -4.873 -2.320 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.110 -2.926 0.902 1.00 0.00 C ATOM 0 H ILE A 47 -4.438 -3.921 -2.714 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.875 -1.796 -1.656 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.116 -4.343 -1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.613 -4.056 -0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.824 -2.426 -0.728 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.177 -5.676 -1.680 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.233 -5.283 -3.058 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.702 -4.404 -2.831 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.406 -2.556 1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.840 -2.149 0.675 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.625 -3.803 1.294 1.00 0.00 H new ATOM 679 N ALA A 48 -2.108 -2.892 -4.639 1.00 0.00 N ATOM 680 CA ALA A 48 -1.301 -2.598 -5.820 1.00 0.00 C ATOM 681 C ALA A 48 -1.465 -1.136 -6.202 1.00 0.00 C ATOM 682 O ALA A 48 -0.508 -0.468 -6.592 1.00 0.00 O ATOM 683 CB ALA A 48 -1.684 -3.493 -6.989 1.00 0.00 C ATOM 0 H ALA A 48 -2.849 -3.576 -4.792 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.257 -2.795 -5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.065 -3.249 -7.852 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.529 -4.536 -6.715 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.733 -3.336 -7.239 1.00 0.00 H new ATOM 689 N GLU A 49 -2.693 -0.645 -6.098 1.00 0.00 N ATOM 690 CA GLU A 49 -2.951 0.764 -6.330 1.00 0.00 C ATOM 691 C GLU A 49 -2.162 1.561 -5.297 1.00 0.00 C ATOM 692 O GLU A 49 -1.616 2.631 -5.570 1.00 0.00 O ATOM 693 CB GLU A 49 -4.445 1.068 -6.217 1.00 0.00 C ATOM 694 CG GLU A 49 -4.816 2.459 -6.698 1.00 0.00 C ATOM 695 CD GLU A 49 -6.306 2.726 -6.619 1.00 0.00 C ATOM 696 OE1 GLU A 49 -6.873 2.611 -5.512 1.00 0.00 O ATOM 697 OE2 GLU A 49 -6.907 3.049 -7.666 1.00 0.00 O ATOM 0 H GLU A 49 -3.516 -1.197 -5.857 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.639 1.040 -7.337 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.003 0.331 -6.795 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.753 0.957 -5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.286 3.200 -6.099 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.483 2.584 -7.728 1.00 0.00 H new ATOM 704 N LEU A 50 -2.047 0.966 -4.122 1.00 0.00 N ATOM 705 CA LEU A 50 -1.305 1.545 -3.022 1.00 0.00 C ATOM 706 C LEU A 50 0.182 1.640 -3.332 1.00 0.00 C ATOM 707 O LEU A 50 0.753 2.731 -3.340 1.00 0.00 O ATOM 708 CB LEU A 50 -1.512 0.677 -1.792 1.00 0.00 C ATOM 709 CG LEU A 50 -1.576 1.443 -0.493 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.372 2.351 -0.372 1.00 0.00 C ATOM 711 CD2 LEU A 50 -2.864 2.235 -0.425 1.00 0.00 C ATOM 0 H LEU A 50 -2.469 0.063 -3.906 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.671 2.557 -2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.436 0.112 -1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.700 -0.048 -1.733 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.562 0.743 0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.424 2.901 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.539 1.752 -0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.362 3.055 -1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.904 2.785 0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.904 2.937 -1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.713 1.554 -0.483 1.00 0.00 H new ATOM 717 N GLU A 51 0.812 0.495 -3.577 1.00 0.00 N ATOM 718 CA GLU A 51 2.246 0.467 -3.851 1.00 0.00 C ATOM 719 C GLU A 51 2.619 1.487 -4.921 1.00 0.00 C ATOM 720 O GLU A 51 3.668 2.124 -4.837 1.00 0.00 O ATOM 721 CB GLU A 51 2.700 -0.932 -4.271 1.00 0.00 C ATOM 722 CG GLU A 51 1.823 -1.569 -5.329 1.00 0.00 C ATOM 723 CD GLU A 51 2.180 -1.125 -6.734 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.206 -0.430 -6.894 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.434 -1.473 -7.673 1.00 0.00 O ATOM 0 H GLU A 51 0.358 -0.418 -3.592 1.00 0.00 H new ATOM 0 HA GLU A 51 2.762 0.732 -2.928 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.722 -0.875 -4.646 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.719 -1.576 -3.392 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.911 -2.653 -5.262 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.781 -1.321 -5.128 1.00 0.00 H new ATOM 732 N VAL A 52 1.754 1.656 -5.920 1.00 0.00 N ATOM 733 CA VAL A 52 2.005 2.636 -6.969 1.00 0.00 C ATOM 734 C VAL A 52 1.945 4.037 -6.405 1.00 0.00 C ATOM 735 O VAL A 52 2.651 4.940 -6.854 1.00 0.00 O ATOM 736 CB VAL A 52 1.044 2.484 -8.171 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.359 2.984 -7.856 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.606 3.198 -9.393 1.00 0.00 C ATOM 0 H VAL A 52 0.884 1.133 -6.023 1.00 0.00 H new ATOM 0 HA VAL A 52 3.009 2.448 -7.349 1.00 0.00 H new ATOM 0 HB VAL A 52 0.962 1.419 -8.387 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.996 2.856 -8.731 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.769 2.415 -7.022 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.318 4.040 -7.589 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.918 3.082 -10.231 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.731 4.258 -9.170 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.572 2.766 -9.654 1.00 0.00 H new ATOM 742 N GLN A 53 1.155 4.183 -5.364 1.00 0.00 N ATOM 743 CA GLN A 53 1.034 5.453 -4.677 1.00 0.00 C ATOM 744 C GLN A 53 2.303 5.729 -3.855 1.00 0.00 C ATOM 745 O GLN A 53 3.326 6.115 -4.420 1.00 0.00 O ATOM 746 CB GLN A 53 -0.232 5.466 -3.813 1.00 0.00 C ATOM 747 CG GLN A 53 -1.504 5.205 -4.603 1.00 0.00 C ATOM 748 CD GLN A 53 -2.314 6.464 -4.839 1.00 0.00 C ATOM 749 OE1 GLN A 53 -2.713 7.146 -3.894 1.00 0.00 O ATOM 750 NE2 GLN A 53 -2.564 6.779 -6.104 1.00 0.00 N ATOM 0 H GLN A 53 0.584 3.435 -4.972 1.00 0.00 H new ATOM 0 HA GLN A 53 0.937 6.257 -5.406 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.137 4.712 -3.031 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.314 6.432 -3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.245 4.759 -5.563 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.116 4.479 -4.069 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.214 6.185 -6.856 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.106 7.615 -6.324 1.00 0.00 H new ATOM 757 N THR A 54 2.248 5.493 -2.543 1.00 0.00 N ATOM 758 CA THR A 54 3.405 5.664 -1.662 1.00 0.00 C ATOM 759 C THR A 54 4.008 7.064 -1.765 1.00 0.00 C ATOM 760 O THR A 54 3.842 7.759 -2.767 1.00 0.00 O ATOM 761 CB THR A 54 4.456 4.602 -1.969 1.00 0.00 C ATOM 762 OG1 THR A 54 4.930 4.717 -3.300 1.00 0.00 O ATOM 763 CG2 THR A 54 3.922 3.201 -1.784 1.00 0.00 C ATOM 0 H THR A 54 1.404 5.179 -2.063 1.00 0.00 H new ATOM 0 HA THR A 54 3.059 5.542 -0.636 1.00 0.00 H new ATOM 0 HB THR A 54 5.269 4.774 -1.263 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.603 5.553 -3.693 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.706 2.479 -2.014 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.598 3.068 -0.752 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.076 3.043 -2.453 1.00 0.00 H new ATOM 768 N GLY A 55 4.691 7.483 -0.699 1.00 0.00 N ATOM 769 CA GLY A 55 5.316 8.797 -0.677 1.00 0.00 C ATOM 770 C GLY A 55 4.436 9.888 -1.263 1.00 0.00 C ATOM 771 O GLY A 55 4.937 10.864 -1.821 1.00 0.00 O ATOM 0 H GLY A 55 4.822 6.934 0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.568 9.055 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.252 8.756 -1.234 1.00 0.00 H new ATOM 775 N MET A 56 3.124 9.720 -1.139 1.00 0.00 N ATOM 776 CA MET A 56 2.176 10.696 -1.667 1.00 0.00 C ATOM 777 C MET A 56 2.226 11.994 -0.869 1.00 0.00 C ATOM 778 O MET A 56 2.169 11.982 0.361 1.00 0.00 O ATOM 779 CB MET A 56 0.757 10.126 -1.643 1.00 0.00 C ATOM 780 CG MET A 56 -0.166 10.754 -2.674 1.00 0.00 C ATOM 781 SD MET A 56 -0.630 9.607 -3.985 1.00 0.00 S ATOM 782 CE MET A 56 0.950 8.841 -4.337 1.00 0.00 C ATOM 0 H MET A 56 2.693 8.919 -0.678 1.00 0.00 H new ATOM 0 HA MET A 56 2.457 10.913 -2.698 1.00 0.00 H new ATOM 0 HB2 MET A 56 0.803 9.051 -1.815 1.00 0.00 H new ATOM 0 HB3 MET A 56 0.332 10.272 -0.650 1.00 0.00 H new ATOM 0 HG2 MET A 56 -1.067 11.115 -2.177 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.325 11.622 -3.114 1.00 0.00 H new ATOM 0 HE1 MET A 56 0.921 8.387 -5.327 1.00 0.00 H new ATOM 0 HE2 MET A 56 1.735 9.596 -4.307 1.00 0.00 H new ATOM 0 HE3 MET A 56 1.156 8.073 -3.591 1.00 0.00 H new ATOM 792 N THR A 57 2.330 13.115 -1.579 1.00 0.00 N ATOM 793 CA THR A 57 2.386 14.423 -0.937 1.00 0.00 C ATOM 794 C THR A 57 3.603 14.532 -0.025 1.00 0.00 C ATOM 795 O THR A 57 3.799 13.707 0.868 1.00 0.00 O ATOM 796 CB THR A 57 1.107 14.675 -0.135 1.00 0.00 C ATOM 797 OG1 THR A 57 0.168 13.636 -0.351 1.00 0.00 O ATOM 798 CG2 THR A 57 0.432 15.985 -0.477 1.00 0.00 C ATOM 0 H THR A 57 2.377 13.142 -2.598 1.00 0.00 H new ATOM 0 HA THR A 57 2.473 15.179 -1.717 1.00 0.00 H new ATOM 0 HB THR A 57 1.423 14.712 0.908 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.642 13.814 0.171 1.00 0.00 H new ATOM 0 HG21 THR A 57 -0.468 16.100 0.128 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.114 16.810 -0.273 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.162 15.990 -1.533 1.00 0.00 H new ATOM 803 N GLN A 58 4.421 15.555 -0.256 1.00 0.00 N ATOM 804 CA GLN A 58 5.621 15.768 0.544 1.00 0.00 C ATOM 805 C GLN A 58 6.453 16.914 -0.020 1.00 0.00 C ATOM 806 O GLN A 58 6.846 17.819 0.715 1.00 99.99 O ATOM 807 CB GLN A 58 6.462 14.489 0.594 1.00 0.00 C ATOM 808 CG GLN A 58 6.407 13.672 -0.686 1.00 0.00 C ATOM 809 CD GLN A 58 7.779 13.232 -1.158 1.00 0.00 C ATOM 810 OE1 GLN A 58 8.423 13.915 -1.954 1.00 0.00 O ATOM 811 NE2 GLN A 58 8.233 12.084 -0.669 1.00 0.00 N ATOM 0 H GLN A 58 4.274 16.248 -0.990 1.00 0.00 H new ATOM 0 HA GLN A 58 5.311 16.030 1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.499 14.754 0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.119 13.871 1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.783 12.793 -0.525 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.930 14.262 -1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.665 11.550 -0.011 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.149 11.736 -0.951 1.00 0.00 H new TER 818 GLN A 58