USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 348 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 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 34 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0721) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0784 (180deg=0) USER MOD Single : A 3 HIS : no HE2:sc= -1.45 K(o=-1.5,f=-3.7) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0355) USER MOD Single : A 5 GLN : amide:sc= -0.807 K(o=-0.81,f=-2.3!) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0659) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.0101 (180deg=-0.157) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00285 USER MOD Single : A 12 GLN :FLIP amide:sc= -1.38 F(o=-2.7!,f=-1.4) USER MOD Single : A 18 ASN : amide:sc= -0.0287 X(o=-0.029,f=-0.23) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0634 K(o=-0.063,f=-2.4) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 29 GLN : amide:sc= -1.47 K(o=-1.5,f=-2.2) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0675 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.841 24.984 3.902 1.00 14.14 N ATOM 2 CA GLY A 1 -11.023 25.036 5.100 1.00 72.32 C ATOM 3 C GLY A 1 -9.775 24.184 4.987 1.00 64.42 C ATOM 4 O GLY A 1 -9.626 23.413 4.039 1.00 21.34 O ATOM 0 H1 GLY A 1 -12.034 25.951 3.571 1.00 14.14 H new ATOM 0 H2 GLY A 1 -11.337 24.458 3.160 1.00 14.14 H new ATOM 0 H3 GLY A 1 -12.739 24.506 4.116 1.00 14.14 H new ATOM 0 HA2 GLY A 1 -10.737 26.069 5.296 1.00 72.32 H new ATOM 0 HA3 GLY A 1 -11.612 24.700 5.953 1.00 72.32 H new ATOM 10 N ILE A 2 -8.876 24.323 5.955 1.00 11.42 N ATOM 11 CA ILE A 2 -7.634 23.559 5.961 1.00 11.22 C ATOM 12 C ILE A 2 -7.912 22.061 5.993 1.00 73.35 C ATOM 13 O ILE A 2 -8.676 21.577 6.829 1.00 34.34 O ATOM 14 CB ILE A 2 -6.749 23.933 7.165 1.00 33.34 C ATOM 15 CG1 ILE A 2 -6.015 25.248 6.897 1.00 21.14 C ATOM 16 CG2 ILE A 2 -5.756 22.817 7.458 1.00 22.42 C ATOM 17 CD1 ILE A 2 -5.008 25.161 5.772 1.00 15.53 C ATOM 0 H ILE A 2 -8.984 24.958 6.746 1.00 11.42 H new ATOM 0 HA ILE A 2 -7.105 23.808 5.041 1.00 11.22 H new ATOM 0 HB ILE A 2 -7.387 24.066 8.039 1.00 33.34 H new ATOM 0 HG12 ILE A 2 -6.746 26.021 6.660 1.00 21.14 H new ATOM 0 HG13 ILE A 2 -5.504 25.561 7.807 1.00 21.14 H new ATOM 0 HG21 ILE A 2 -5.137 23.095 8.311 1.00 22.42 H new ATOM 0 HG22 ILE A 2 -6.297 21.899 7.686 1.00 22.42 H new ATOM 0 HG23 ILE A 2 -5.121 22.657 6.587 1.00 22.42 H new ATOM 0 HD11 ILE A 2 -4.527 26.130 5.639 1.00 15.53 H new ATOM 0 HD12 ILE A 2 -4.255 24.412 6.015 1.00 15.53 H new ATOM 0 HD13 ILE A 2 -5.516 24.879 4.850 1.00 15.53 H new ATOM 29 N HIS A 3 -7.283 21.329 5.078 1.00 24.03 N ATOM 30 CA HIS A 3 -7.461 19.882 5.003 1.00 54.23 C ATOM 31 C HIS A 3 -7.236 19.236 6.366 1.00 2.45 C ATOM 32 O HIS A 3 -7.986 18.351 6.777 1.00 53.14 O ATOM 33 CB HIS A 3 -6.498 19.283 3.977 1.00 62.42 C ATOM 34 CG HIS A 3 -5.130 19.891 4.011 1.00 42.23 C ATOM 35 ND1 HIS A 3 -4.174 19.538 4.940 1.00 5.40 N ATOM 36 CD2 HIS A 3 -4.559 20.831 3.222 1.00 2.23 C ATOM 37 CE1 HIS A 3 -3.074 20.238 4.722 1.00 40.24 C ATOM 38 NE2 HIS A 3 -3.283 21.029 3.685 1.00 41.51 N ATOM 0 H HIS A 3 -6.647 21.713 4.379 1.00 24.03 H new ATOM 0 HA HIS A 3 -8.486 19.681 4.690 1.00 54.23 H new ATOM 0 HB2 HIS A 3 -6.414 18.211 4.153 1.00 62.42 H new ATOM 0 HB3 HIS A 3 -6.918 19.410 2.979 1.00 62.42 H new ATOM 0 HD1 HIS A 3 -4.296 18.846 5.679 1.00 5.40 H new ATOM 0 HD2 HIS A 3 -5.022 21.332 2.384 1.00 2.23 H new ATOM 0 HE1 HIS A 3 -2.160 20.174 5.294 1.00 40.24 H new ATOM 46 N LYS A 4 -6.197 19.683 7.064 1.00 72.54 N ATOM 47 CA LYS A 4 -5.874 19.149 8.382 1.00 70.15 C ATOM 48 C LYS A 4 -4.619 19.811 8.943 1.00 54.21 C ATOM 49 O LYS A 4 -4.023 20.677 8.302 1.00 20.32 O ATOM 50 CB LYS A 4 -5.672 17.633 8.306 1.00 31.23 C ATOM 51 CG LYS A 4 -6.582 16.854 9.240 1.00 43.35 C ATOM 52 CD LYS A 4 -6.954 15.502 8.655 1.00 62.43 C ATOM 53 CE LYS A 4 -8.152 14.898 9.369 1.00 21.35 C ATOM 54 NZ LYS A 4 -7.896 14.705 10.823 1.00 11.51 N ATOM 0 H LYS A 4 -5.564 20.414 6.739 1.00 72.54 H new ATOM 0 HA LYS A 4 -6.709 19.365 9.049 1.00 70.15 H new ATOM 0 HB2 LYS A 4 -5.846 17.302 7.282 1.00 31.23 H new ATOM 0 HB3 LYS A 4 -4.634 17.400 8.544 1.00 31.23 H new ATOM 0 HG2 LYS A 4 -6.085 16.712 10.200 1.00 43.35 H new ATOM 0 HG3 LYS A 4 -7.487 17.430 9.432 1.00 43.35 H new ATOM 0 HD2 LYS A 4 -7.179 15.613 7.594 1.00 62.43 H new ATOM 0 HD3 LYS A 4 -6.104 14.825 8.732 1.00 62.43 H new ATOM 0 HE2 LYS A 4 -9.018 15.547 9.236 1.00 21.35 H new ATOM 0 HE3 LYS A 4 -8.399 13.939 8.914 1.00 21.35 H new ATOM 0 HZ1 LYS A 4 -8.673 14.155 11.242 1.00 11.51 H new ATOM 0 HZ2 LYS A 4 -7.000 14.193 10.953 1.00 11.51 H new ATOM 0 HZ3 LYS A 4 -7.836 15.632 11.291 1.00 11.51 H new ATOM 68 N GLN A 5 -4.223 19.397 10.142 1.00 32.04 N ATOM 69 CA GLN A 5 -3.038 19.949 10.788 1.00 60.22 C ATOM 70 C GLN A 5 -1.784 19.644 9.977 1.00 65.45 C ATOM 71 O GLN A 5 -0.735 20.257 10.181 1.00 2.14 O ATOM 72 CB GLN A 5 -2.896 19.388 12.204 1.00 51.14 C ATOM 73 CG GLN A 5 -2.698 17.882 12.244 1.00 53.20 C ATOM 74 CD GLN A 5 -4.002 17.125 12.393 1.00 13.42 C ATOM 75 OE1 GLN A 5 -4.954 17.620 12.998 1.00 75.24 O ATOM 76 NE2 GLN A 5 -4.054 15.919 11.840 1.00 4.20 N ATOM 0 H GLN A 5 -4.705 18.681 10.686 1.00 32.04 H new ATOM 0 HA GLN A 5 -3.156 21.031 10.845 1.00 60.22 H new ATOM 0 HB2 GLN A 5 -2.050 19.870 12.694 1.00 51.14 H new ATOM 0 HB3 GLN A 5 -3.786 19.645 12.779 1.00 51.14 H new ATOM 0 HG2 GLN A 5 -2.199 17.561 11.330 1.00 53.20 H new ATOM 0 HG3 GLN A 5 -2.038 17.628 13.074 1.00 53.20 H new ATOM 0 HE21 GLN A 5 -3.241 15.548 11.348 1.00 4.20 H new ATOM 0 HE22 GLN A 5 -4.907 15.363 11.907 1.00 4.20 H new ATOM 85 N LYS A 6 -1.897 18.692 9.057 1.00 71.40 N ATOM 86 CA LYS A 6 -0.772 18.304 8.215 1.00 3.13 C ATOM 87 C LYS A 6 -0.088 19.531 7.621 1.00 21.30 C ATOM 88 O LYS A 6 1.127 19.542 7.429 1.00 13.42 O ATOM 89 CB LYS A 6 -1.246 17.378 7.091 1.00 1.04 C ATOM 90 CG LYS A 6 -1.234 15.906 7.471 1.00 0.55 C ATOM 91 CD LYS A 6 -2.283 15.124 6.699 1.00 4.11 C ATOM 92 CE LYS A 6 -1.840 14.861 5.269 1.00 24.54 C ATOM 93 NZ LYS A 6 -0.786 13.811 5.199 1.00 34.53 N ATOM 0 H LYS A 6 -2.757 18.175 8.876 1.00 71.40 H new ATOM 0 HA LYS A 6 -0.051 17.773 8.837 1.00 3.13 H new ATOM 0 HB2 LYS A 6 -2.257 17.662 6.800 1.00 1.04 H new ATOM 0 HB3 LYS A 6 -0.610 17.525 6.218 1.00 1.04 H new ATOM 0 HG2 LYS A 6 -0.248 15.486 7.274 1.00 0.55 H new ATOM 0 HG3 LYS A 6 -1.416 15.804 8.541 1.00 0.55 H new ATOM 0 HD2 LYS A 6 -2.475 14.176 7.202 1.00 4.11 H new ATOM 0 HD3 LYS A 6 -3.222 15.678 6.694 1.00 4.11 H new ATOM 0 HE2 LYS A 6 -2.699 14.553 4.673 1.00 24.54 H new ATOM 0 HE3 LYS A 6 -1.462 15.785 4.830 1.00 24.54 H new ATOM 0 HZ1 LYS A 6 -0.655 13.516 4.210 1.00 34.53 H new ATOM 0 HZ2 LYS A 6 0.109 14.192 5.568 1.00 34.53 H new ATOM 0 HZ3 LYS A 6 -1.074 12.991 5.770 1.00 34.53 H new ATOM 107 N GLU A 7 -0.876 20.563 7.337 1.00 75.31 N ATOM 108 CA GLU A 7 -0.346 21.795 6.767 1.00 74.44 C ATOM 109 C GLU A 7 0.880 22.269 7.542 1.00 54.32 C ATOM 110 O GLU A 7 1.947 22.488 6.967 1.00 12.41 O ATOM 111 CB GLU A 7 -1.417 22.887 6.767 1.00 74.05 C ATOM 112 CG GLU A 7 -1.924 23.243 5.378 1.00 4.20 C ATOM 113 CD GLU A 7 -1.529 24.644 4.955 1.00 23.33 C ATOM 114 OE1 GLU A 7 -1.571 25.555 5.808 1.00 71.00 O ATOM 115 OE2 GLU A 7 -1.181 24.829 3.771 1.00 52.21 O ATOM 0 H GLU A 7 -1.884 20.570 7.493 1.00 75.31 H new ATOM 0 HA GLU A 7 -0.048 21.590 5.739 1.00 74.44 H new ATOM 0 HB2 GLU A 7 -2.258 22.560 7.379 1.00 74.05 H new ATOM 0 HB3 GLU A 7 -1.011 23.783 7.237 1.00 74.05 H new ATOM 0 HG2 GLU A 7 -1.532 22.526 4.657 1.00 4.20 H new ATOM 0 HG3 GLU A 7 -3.010 23.154 5.358 1.00 4.20 H new ATOM 122 N LYS A 8 0.720 22.426 8.852 1.00 34.35 N ATOM 123 CA LYS A 8 1.811 22.875 9.708 1.00 64.22 C ATOM 124 C LYS A 8 3.084 22.081 9.428 1.00 20.40 C ATOM 125 O LYS A 8 4.189 22.614 9.506 1.00 4.33 O ATOM 126 CB LYS A 8 1.423 22.733 11.182 1.00 22.10 C ATOM 127 CG LYS A 8 0.446 23.794 11.658 1.00 72.34 C ATOM 128 CD LYS A 8 -0.196 23.409 12.980 1.00 10.12 C ATOM 129 CE LYS A 8 -0.884 24.597 13.633 1.00 61.14 C ATOM 130 NZ LYS A 8 0.095 25.587 14.159 1.00 54.42 N ATOM 0 H LYS A 8 -0.156 22.249 9.344 1.00 34.35 H new ATOM 0 HA LYS A 8 2.002 23.925 9.489 1.00 64.22 H new ATOM 0 HB2 LYS A 8 0.983 21.748 11.340 1.00 22.10 H new ATOM 0 HB3 LYS A 8 2.325 22.781 11.793 1.00 22.10 H new ATOM 0 HG2 LYS A 8 0.966 24.745 11.769 1.00 72.34 H new ATOM 0 HG3 LYS A 8 -0.329 23.940 10.905 1.00 72.34 H new ATOM 0 HD2 LYS A 8 -0.922 22.613 12.815 1.00 10.12 H new ATOM 0 HD3 LYS A 8 0.564 23.013 13.653 1.00 10.12 H new ATOM 0 HE2 LYS A 8 -1.536 25.082 12.907 1.00 61.14 H new ATOM 0 HE3 LYS A 8 -1.518 24.246 14.447 1.00 61.14 H new ATOM 0 HZ1 LYS A 8 -0.387 26.241 14.808 1.00 54.42 H new ATOM 0 HZ2 LYS A 8 0.853 25.089 14.668 1.00 54.42 H new ATOM 0 HZ3 LYS A 8 0.505 26.124 13.368 1.00 54.42 H new ATOM 144 N SER A 9 2.918 20.803 9.101 1.00 55.51 N ATOM 145 CA SER A 9 4.053 19.935 8.812 1.00 54.14 C ATOM 146 C SER A 9 4.791 20.403 7.562 1.00 41.43 C ATOM 147 O SER A 9 4.192 20.979 6.653 1.00 12.23 O ATOM 148 CB SER A 9 3.584 18.491 8.629 1.00 50.15 C ATOM 149 OG SER A 9 2.631 18.135 9.616 1.00 73.51 O ATOM 0 H SER A 9 2.009 20.346 9.030 1.00 55.51 H new ATOM 0 HA SER A 9 4.739 19.983 9.658 1.00 54.14 H new ATOM 0 HB2 SER A 9 3.148 18.370 7.637 1.00 50.15 H new ATOM 0 HB3 SER A 9 4.439 17.818 8.685 1.00 50.15 H new ATOM 0 HG SER A 9 2.346 17.208 9.476 1.00 73.51 H new ATOM 155 N ARG A 10 6.095 20.153 7.523 1.00 11.31 N ATOM 156 CA ARG A 10 6.916 20.550 6.386 1.00 14.11 C ATOM 157 C ARG A 10 7.564 19.333 5.732 1.00 40.30 C ATOM 158 O ARG A 10 7.149 18.900 4.655 1.00 63.34 O ATOM 159 CB ARG A 10 7.997 21.538 6.830 1.00 0.13 C ATOM 160 CG ARG A 10 8.926 21.970 5.707 1.00 35.31 C ATOM 161 CD ARG A 10 9.573 23.314 6.004 1.00 64.21 C ATOM 162 NE ARG A 10 10.764 23.176 6.835 1.00 44.42 N ATOM 163 CZ ARG A 10 11.945 22.785 6.368 1.00 13.31 C ATOM 164 NH1 ARG A 10 12.091 22.498 5.082 1.00 43.45 N ATOM 165 NH2 ARG A 10 12.985 22.685 7.189 1.00 33.24 N ATOM 0 H ARG A 10 6.606 19.677 8.266 1.00 11.31 H new ATOM 0 HA ARG A 10 6.269 21.034 5.654 1.00 14.11 H new ATOM 0 HB2 ARG A 10 7.518 22.421 7.254 1.00 0.13 H new ATOM 0 HB3 ARG A 10 8.588 21.083 7.625 1.00 0.13 H new ATOM 0 HG2 ARG A 10 9.700 21.216 5.564 1.00 35.31 H new ATOM 0 HG3 ARG A 10 8.366 22.033 4.774 1.00 35.31 H new ATOM 0 HD2 ARG A 10 9.840 23.803 5.067 1.00 64.21 H new ATOM 0 HD3 ARG A 10 8.853 23.960 6.507 1.00 64.21 H new ATOM 0 HE ARG A 10 10.686 23.391 7.829 1.00 44.42 H new ATOM 0 HH11 ARG A 10 11.296 22.577 4.448 1.00 43.45 H new ATOM 0 HH12 ARG A 10 12.999 22.198 4.726 1.00 43.45 H new ATOM 0 HH21 ARG A 10 12.877 22.908 8.178 1.00 33.24 H new ATOM 0 HH22 ARG A 10 13.891 22.385 6.830 1.00 33.24 H new ATOM 179 N LEU A 11 8.581 18.786 6.387 1.00 3.25 N ATOM 180 CA LEU A 11 9.286 17.618 5.868 1.00 4.43 C ATOM 181 C LEU A 11 8.649 16.328 6.374 1.00 73.32 C ATOM 182 O LEU A 11 8.748 15.284 5.731 1.00 74.41 O ATOM 183 CB LEU A 11 10.760 17.666 6.275 1.00 2.22 C ATOM 184 CG LEU A 11 11.050 17.495 7.767 1.00 31.31 C ATOM 185 CD1 LEU A 11 12.367 16.762 7.975 1.00 23.42 C ATOM 186 CD2 LEU A 11 11.074 18.846 8.465 1.00 11.11 C ATOM 0 H LEU A 11 8.937 19.132 7.278 1.00 3.25 H new ATOM 0 HA LEU A 11 9.214 17.634 4.780 1.00 4.43 H new ATOM 0 HB2 LEU A 11 11.292 16.886 5.730 1.00 2.22 H new ATOM 0 HB3 LEU A 11 11.175 18.621 5.952 1.00 2.22 H new ATOM 0 HG LEU A 11 10.251 16.897 8.205 1.00 31.31 H new ATOM 0 HD11 LEU A 11 12.556 16.650 9.043 1.00 23.42 H new ATOM 0 HD12 LEU A 11 12.313 15.777 7.511 1.00 23.42 H new ATOM 0 HD13 LEU A 11 13.177 17.333 7.521 1.00 23.42 H new ATOM 0 HD21 LEU A 11 11.282 18.704 9.526 1.00 11.11 H new ATOM 0 HD22 LEU A 11 11.851 19.470 8.023 1.00 11.11 H new ATOM 0 HD23 LEU A 11 10.106 19.334 8.347 1.00 11.11 H new ATOM 198 N GLN A 12 7.992 16.411 7.526 1.00 62.12 N ATOM 199 CA GLN A 12 7.337 15.249 8.117 1.00 30.54 C ATOM 200 C GLN A 12 6.473 14.529 7.085 1.00 44.24 C ATOM 201 O GLN A 12 6.296 13.313 7.151 1.00 44.50 O ATOM 202 CB GLN A 12 6.480 15.674 9.310 1.00 42.33 C ATOM 203 CG GLN A 12 7.279 15.905 10.583 1.00 14.20 C ATOM 204 CD GLN A 12 8.148 14.720 10.951 1.00 71.45 C ATOM 205 OE1 GLN A 12 7.576 13.523 10.879 1.00 41.53 O flip ATOM 206 NE2 GLN A 12 9.318 14.876 11.296 1.00 63.12 N flip ATOM 0 H GLN A 12 7.899 17.270 8.069 1.00 62.12 H new ATOM 0 HA GLN A 12 8.110 14.561 8.460 1.00 30.54 H new ATOM 0 HB2 GLN A 12 5.946 16.589 9.055 1.00 42.33 H new ATOM 0 HB3 GLN A 12 5.728 14.908 9.497 1.00 42.33 H new ATOM 0 HG2 GLN A 12 7.908 16.786 10.457 1.00 14.20 H new ATOM 0 HG3 GLN A 12 6.594 16.117 11.404 1.00 14.20 H new ATOM 0 HE21 GLN A 12 9.717 15.814 11.337 1.00 63.12 H new ATOM 0 HE22 GLN A 12 9.890 14.067 11.541 1.00 63.12 H new ATOM 215 N GLY A 13 5.941 15.288 6.133 1.00 3.52 N ATOM 216 CA GLY A 13 5.103 14.704 5.102 1.00 3.14 C ATOM 217 C GLY A 13 5.721 13.465 4.486 1.00 62.51 C ATOM 218 O GLY A 13 5.087 12.414 4.421 1.00 72.10 O ATOM 0 H GLY A 13 6.075 16.296 6.057 1.00 3.52 H new ATOM 0 HA2 GLY A 13 4.133 14.449 5.528 1.00 3.14 H new ATOM 0 HA3 GLY A 13 4.924 15.443 4.321 1.00 3.14 H new ATOM 222 N GLY A 14 6.963 13.589 4.028 1.00 3.31 N ATOM 223 CA GLY A 14 7.646 12.464 3.417 1.00 65.52 C ATOM 224 C GLY A 14 7.544 11.202 4.252 1.00 4.42 C ATOM 225 O GLY A 14 7.443 10.100 3.716 1.00 54.34 O ATOM 0 H GLY A 14 7.509 14.450 4.069 1.00 3.31 H new ATOM 0 HA2 GLY A 14 7.223 12.278 2.430 1.00 65.52 H new ATOM 0 HA3 GLY A 14 8.696 12.716 3.271 1.00 65.52 H new ATOM 229 N VAL A 15 7.571 11.364 5.572 1.00 13.34 N ATOM 230 CA VAL A 15 7.482 10.227 6.483 1.00 3.44 C ATOM 231 C VAL A 15 6.337 9.301 6.094 1.00 71.35 C ATOM 232 O VAL A 15 6.456 8.078 6.185 1.00 30.02 O ATOM 233 CB VAL A 15 7.283 10.691 7.938 1.00 10.34 C ATOM 234 CG1 VAL A 15 7.273 9.498 8.881 1.00 54.21 C ATOM 235 CG2 VAL A 15 8.363 11.687 8.333 1.00 4.04 C ATOM 0 H VAL A 15 7.654 12.270 6.034 1.00 13.34 H new ATOM 0 HA VAL A 15 8.424 9.684 6.408 1.00 3.44 H new ATOM 0 HB VAL A 15 6.317 11.191 8.013 1.00 10.34 H new ATOM 0 HG11 VAL A 15 7.131 9.845 9.905 1.00 54.21 H new ATOM 0 HG12 VAL A 15 6.459 8.826 8.609 1.00 54.21 H new ATOM 0 HG13 VAL A 15 8.222 8.967 8.806 1.00 54.21 H new ATOM 0 HG21 VAL A 15 8.206 12.004 9.364 1.00 4.04 H new ATOM 0 HG22 VAL A 15 9.342 11.217 8.243 1.00 4.04 H new ATOM 0 HG23 VAL A 15 8.315 12.555 7.676 1.00 4.04 H new ATOM 245 N LEU A 16 5.227 9.889 5.662 1.00 11.23 N ATOM 246 CA LEU A 16 4.058 9.116 5.258 1.00 41.53 C ATOM 247 C LEU A 16 4.454 7.985 4.313 1.00 22.00 C ATOM 248 O LEU A 16 4.150 6.818 4.564 1.00 31.23 O ATOM 249 CB LEU A 16 3.030 10.023 4.581 1.00 60.40 C ATOM 250 CG LEU A 16 1.679 9.383 4.256 1.00 35.43 C ATOM 251 CD1 LEU A 16 1.022 8.858 5.521 1.00 23.43 C ATOM 252 CD2 LEU A 16 0.771 10.383 3.554 1.00 13.12 C ATOM 0 H LEU A 16 5.112 10.899 5.582 1.00 11.23 H new ATOM 0 HA LEU A 16 3.615 8.680 6.153 1.00 41.53 H new ATOM 0 HB2 LEU A 16 2.855 10.885 5.225 1.00 60.40 H new ATOM 0 HB3 LEU A 16 3.463 10.400 3.654 1.00 60.40 H new ATOM 0 HG LEU A 16 1.847 8.542 3.583 1.00 35.43 H new ATOM 0 HD11 LEU A 16 0.062 8.406 5.272 1.00 23.43 H new ATOM 0 HD12 LEU A 16 1.667 8.110 5.982 1.00 23.43 H new ATOM 0 HD13 LEU A 16 0.865 9.681 6.218 1.00 23.43 H new ATOM 0 HD21 LEU A 16 -0.186 9.911 3.330 1.00 13.12 H new ATOM 0 HD22 LEU A 16 0.608 11.244 4.202 1.00 13.12 H new ATOM 0 HD23 LEU A 16 1.240 10.711 2.626 1.00 13.12 H new ATOM 264 N VAL A 17 5.135 8.338 3.227 1.00 23.41 N ATOM 265 CA VAL A 17 5.574 7.352 2.247 1.00 52.14 C ATOM 266 C VAL A 17 6.254 6.167 2.926 1.00 31.31 C ATOM 267 O VAL A 17 5.887 5.014 2.700 1.00 14.41 O ATOM 268 CB VAL A 17 6.547 7.970 1.227 1.00 55.52 C ATOM 269 CG1 VAL A 17 6.942 6.945 0.175 1.00 4.15 C ATOM 270 CG2 VAL A 17 5.927 9.199 0.580 1.00 11.52 C ATOM 0 H VAL A 17 5.394 9.299 3.004 1.00 23.41 H new ATOM 0 HA VAL A 17 4.682 7.006 1.725 1.00 52.14 H new ATOM 0 HB VAL A 17 7.450 8.280 1.753 1.00 55.52 H new ATOM 0 HG11 VAL A 17 7.630 7.401 -0.537 1.00 4.15 H new ATOM 0 HG12 VAL A 17 7.428 6.097 0.658 1.00 4.15 H new ATOM 0 HG13 VAL A 17 6.051 6.601 -0.351 1.00 4.15 H new ATOM 0 HG21 VAL A 17 6.628 9.624 -0.139 1.00 11.52 H new ATOM 0 HG22 VAL A 17 5.008 8.916 0.067 1.00 11.52 H new ATOM 0 HG23 VAL A 17 5.701 9.939 1.348 1.00 11.52 H new ATOM 280 N ASN A 18 7.246 6.459 3.762 1.00 33.04 N ATOM 281 CA ASN A 18 7.977 5.420 4.474 1.00 64.53 C ATOM 282 C ASN A 18 7.016 4.427 5.126 1.00 72.21 C ATOM 283 O ASN A 18 7.074 3.226 4.861 1.00 3.23 O ATOM 284 CB ASN A 18 8.884 6.040 5.538 1.00 14.45 C ATOM 285 CG ASN A 18 10.325 5.586 5.405 1.00 34.30 C ATOM 286 OD1 ASN A 18 10.597 4.420 5.122 1.00 42.34 O ATOM 287 ND2 ASN A 18 11.257 6.512 5.609 1.00 62.44 N ATOM 0 H ASN A 18 7.561 7.408 3.962 1.00 33.04 H new ATOM 0 HA ASN A 18 8.591 4.884 3.750 1.00 64.53 H new ATOM 0 HB2 ASN A 18 8.840 7.126 5.461 1.00 14.45 H new ATOM 0 HB3 ASN A 18 8.512 5.775 6.528 1.00 14.45 H new ATOM 0 HD21 ASN A 18 12.244 6.267 5.533 1.00 62.44 H new ATOM 0 HD22 ASN A 18 10.985 7.467 5.842 1.00 62.44 H new ATOM 294 N GLU A 19 6.134 4.940 5.978 1.00 34.15 N ATOM 295 CA GLU A 19 5.161 4.101 6.666 1.00 62.22 C ATOM 296 C GLU A 19 4.461 3.161 5.687 1.00 61.01 C ATOM 297 O GLU A 19 4.396 1.953 5.910 1.00 32.32 O ATOM 298 CB GLU A 19 4.126 4.966 7.387 1.00 24.00 C ATOM 299 CG GLU A 19 4.705 5.785 8.528 1.00 63.12 C ATOM 300 CD GLU A 19 4.755 5.016 9.833 1.00 63.51 C ATOM 301 OE1 GLU A 19 5.327 3.907 9.848 1.00 55.35 O ATOM 302 OE2 GLU A 19 4.219 5.523 10.842 1.00 14.34 O ATOM 0 H GLU A 19 6.074 5.932 6.208 1.00 34.15 H new ATOM 0 HA GLU A 19 5.696 3.499 7.401 1.00 62.22 H new ATOM 0 HB2 GLU A 19 3.663 5.640 6.666 1.00 24.00 H new ATOM 0 HB3 GLU A 19 3.336 4.324 7.776 1.00 24.00 H new ATOM 0 HG2 GLU A 19 5.711 6.109 8.263 1.00 63.12 H new ATOM 0 HG3 GLU A 19 4.106 6.685 8.664 1.00 63.12 H new ATOM 309 N ILE A 20 3.942 3.729 4.603 1.00 50.42 N ATOM 310 CA ILE A 20 3.249 2.943 3.590 1.00 55.03 C ATOM 311 C ILE A 20 4.060 1.713 3.196 1.00 52.12 C ATOM 312 O ILE A 20 3.530 0.607 3.108 1.00 23.10 O ATOM 313 CB ILE A 20 2.960 3.779 2.329 1.00 12.34 C ATOM 314 CG1 ILE A 20 2.088 4.987 2.679 1.00 42.05 C ATOM 315 CG2 ILE A 20 2.287 2.923 1.267 1.00 33.43 C ATOM 316 CD1 ILE A 20 0.712 4.611 3.183 1.00 33.43 C ATOM 0 H ILE A 20 3.988 4.728 4.404 1.00 50.42 H new ATOM 0 HA ILE A 20 2.304 2.625 4.030 1.00 55.03 H new ATOM 0 HB ILE A 20 3.906 4.142 1.928 1.00 12.34 H new ATOM 0 HG12 ILE A 20 2.594 5.583 3.438 1.00 42.05 H new ATOM 0 HG13 ILE A 20 1.983 5.618 1.796 1.00 42.05 H new ATOM 0 HG21 ILE A 20 2.090 3.529 0.383 1.00 33.43 H new ATOM 0 HG22 ILE A 20 2.942 2.093 1.000 1.00 33.43 H new ATOM 0 HG23 ILE A 20 1.347 2.533 1.656 1.00 33.43 H new ATOM 0 HD11 ILE A 20 0.149 5.516 3.412 1.00 33.43 H new ATOM 0 HD12 ILE A 20 0.187 4.041 2.417 1.00 33.43 H new ATOM 0 HD13 ILE A 20 0.808 4.005 4.084 1.00 33.43 H new ATOM 328 N LEU A 21 5.354 1.916 2.960 1.00 62.41 N ATOM 329 CA LEU A 21 6.241 0.824 2.578 1.00 73.25 C ATOM 330 C LEU A 21 6.058 -0.375 3.503 1.00 75.54 C ATOM 331 O LEU A 21 5.880 -1.504 3.044 1.00 50.31 O ATOM 332 CB LEU A 21 7.697 1.289 2.608 1.00 43.10 C ATOM 333 CG LEU A 21 7.987 2.632 1.937 1.00 40.52 C ATOM 334 CD1 LEU A 21 9.484 2.892 1.887 1.00 51.05 C ATOM 335 CD2 LEU A 21 7.389 2.670 0.538 1.00 62.14 C ATOM 0 H LEU A 21 5.810 2.826 3.027 1.00 62.41 H new ATOM 0 HA LEU A 21 5.985 0.519 1.563 1.00 73.25 H new ATOM 0 HB2 LEU A 21 8.017 1.349 3.648 1.00 43.10 H new ATOM 0 HB3 LEU A 21 8.311 0.526 2.129 1.00 43.10 H new ATOM 0 HG LEU A 21 7.523 3.420 2.530 1.00 40.52 H new ATOM 0 HD11 LEU A 21 9.671 3.852 1.406 1.00 51.05 H new ATOM 0 HD12 LEU A 21 9.884 2.910 2.901 1.00 51.05 H new ATOM 0 HD13 LEU A 21 9.972 2.100 1.318 1.00 51.05 H new ATOM 0 HD21 LEU A 21 7.605 3.633 0.076 1.00 62.14 H new ATOM 0 HD22 LEU A 21 7.823 1.873 -0.065 1.00 62.14 H new ATOM 0 HD23 LEU A 21 6.310 2.532 0.600 1.00 62.14 H new ATOM 347 N ASN A 22 6.104 -0.123 4.805 1.00 65.32 N ATOM 348 CA ASN A 22 5.943 -1.183 5.796 1.00 33.55 C ATOM 349 C ASN A 22 4.725 -2.044 5.475 1.00 62.54 C ATOM 350 O ASN A 22 4.844 -3.256 5.279 1.00 4.21 O ATOM 351 CB ASN A 22 5.801 -0.583 7.196 1.00 11.11 C ATOM 352 CG ASN A 22 7.012 -0.859 8.068 1.00 23.35 C ATOM 353 OD1 ASN A 22 7.004 -1.780 8.884 1.00 45.40 O ATOM 354 ND2 ASN A 22 8.057 -0.059 7.897 1.00 43.33 N ATOM 0 H ASN A 22 6.251 0.805 5.201 1.00 65.32 H new ATOM 0 HA ASN A 22 6.832 -1.813 5.766 1.00 33.55 H new ATOM 0 HB2 ASN A 22 5.653 0.494 7.114 1.00 11.11 H new ATOM 0 HB3 ASN A 22 4.911 -0.991 7.675 1.00 11.11 H new ATOM 0 HD21 ASN A 22 8.900 -0.195 8.455 1.00 43.33 H new ATOM 0 HD22 ASN A 22 8.017 0.692 7.208 1.00 43.33 H new ATOM 361 N HIS A 23 3.557 -1.415 5.421 1.00 14.54 N ATOM 362 CA HIS A 23 2.319 -2.126 5.122 1.00 21.45 C ATOM 363 C HIS A 23 2.475 -2.995 3.879 1.00 54.42 C ATOM 364 O HIS A 23 2.281 -4.210 3.930 1.00 54.31 O ATOM 365 CB HIS A 23 1.173 -1.133 4.923 1.00 1.11 C ATOM 366 CG HIS A 23 1.001 -0.178 6.063 1.00 23.01 C ATOM 367 ND1 HIS A 23 1.664 1.028 6.142 1.00 75.11 N ATOM 368 CD2 HIS A 23 0.232 -0.257 7.176 1.00 53.43 C ATOM 369 CE1 HIS A 23 1.313 1.649 7.254 1.00 14.31 C ATOM 370 NE2 HIS A 23 0.445 0.891 7.900 1.00 73.24 N ATOM 0 H HIS A 23 3.441 -0.414 5.580 1.00 14.54 H new ATOM 0 HA HIS A 23 2.089 -2.774 5.968 1.00 21.45 H new ATOM 0 HB2 HIS A 23 1.350 -0.566 4.009 1.00 1.11 H new ATOM 0 HB3 HIS A 23 0.245 -1.686 4.781 1.00 1.11 H new ATOM 0 HD2 HIS A 23 -0.426 -1.071 7.444 1.00 53.43 H new ATOM 0 HE1 HIS A 23 1.674 2.613 7.580 1.00 14.31 H new ATOM 0 HE2 HIS A 23 0.005 1.121 8.791 1.00 73.24 H new ATOM 378 N MET A 24 2.831 -2.365 2.763 1.00 64.33 N ATOM 379 CA MET A 24 3.015 -3.082 1.507 1.00 60.24 C ATOM 380 C MET A 24 3.897 -4.310 1.708 1.00 41.44 C ATOM 381 O MET A 24 3.494 -5.434 1.405 1.00 50.31 O ATOM 382 CB MET A 24 3.635 -2.160 0.456 1.00 74.31 C ATOM 383 CG MET A 24 2.856 -0.874 0.239 1.00 22.50 C ATOM 384 SD MET A 24 1.934 -0.869 -1.311 1.00 54.42 S ATOM 385 CE MET A 24 0.312 -0.375 -0.739 1.00 33.35 C ATOM 0 H MET A 24 2.997 -1.360 2.704 1.00 64.33 H new ATOM 0 HA MET A 24 2.037 -3.412 1.158 1.00 60.24 H new ATOM 0 HB2 MET A 24 4.653 -1.912 0.758 1.00 74.31 H new ATOM 0 HB3 MET A 24 3.705 -2.697 -0.490 1.00 74.31 H new ATOM 0 HG2 MET A 24 2.164 -0.729 1.069 1.00 22.50 H new ATOM 0 HG3 MET A 24 3.546 -0.030 0.249 1.00 22.50 H new ATOM 0 HE1 MET A 24 -0.373 -0.326 -1.585 1.00 33.35 H new ATOM 0 HE2 MET A 24 -0.056 -1.103 -0.016 1.00 33.35 H new ATOM 0 HE3 MET A 24 0.376 0.605 -0.267 1.00 33.35 H new ATOM 395 N LYS A 25 5.106 -4.090 2.217 1.00 21.44 N ATOM 396 CA LYS A 25 6.045 -5.178 2.458 1.00 64.24 C ATOM 397 C LYS A 25 5.366 -6.327 3.196 1.00 74.23 C ATOM 398 O LYS A 25 5.423 -7.477 2.757 1.00 23.41 O ATOM 399 CB LYS A 25 7.242 -4.674 3.268 1.00 44.14 C ATOM 400 CG LYS A 25 8.064 -3.620 2.546 1.00 65.22 C ATOM 401 CD LYS A 25 9.058 -4.250 1.586 1.00 14.51 C ATOM 402 CE LYS A 25 10.020 -3.214 1.024 1.00 75.23 C ATOM 403 NZ LYS A 25 11.227 -3.848 0.421 1.00 2.30 N ATOM 0 H LYS A 25 5.457 -3.167 2.470 1.00 21.44 H new ATOM 0 HA LYS A 25 6.395 -5.545 1.493 1.00 64.24 H new ATOM 0 HB2 LYS A 25 6.884 -4.261 4.211 1.00 44.14 H new ATOM 0 HB3 LYS A 25 7.885 -5.519 3.514 1.00 44.14 H new ATOM 0 HG2 LYS A 25 7.400 -2.952 1.997 1.00 65.22 H new ATOM 0 HG3 LYS A 25 8.597 -3.010 3.275 1.00 65.22 H new ATOM 0 HD2 LYS A 25 9.620 -5.029 2.101 1.00 14.51 H new ATOM 0 HD3 LYS A 25 8.521 -4.732 0.769 1.00 14.51 H new ATOM 0 HE2 LYS A 25 9.509 -2.615 0.270 1.00 75.23 H new ATOM 0 HE3 LYS A 25 10.326 -2.533 1.819 1.00 75.23 H new ATOM 0 HZ1 LYS A 25 11.858 -3.110 0.049 1.00 2.30 H new ATOM 0 HZ2 LYS A 25 11.729 -4.399 1.146 1.00 2.30 H new ATOM 0 HZ3 LYS A 25 10.938 -4.478 -0.354 1.00 2.30 H new ATOM 417 N ARG A 26 4.726 -6.012 4.316 1.00 1.24 N ATOM 418 CA ARG A 26 4.037 -7.020 5.113 1.00 11.34 C ATOM 419 C ARG A 26 3.152 -7.898 4.233 1.00 41.45 C ATOM 420 O ARG A 26 3.089 -9.113 4.416 1.00 25.44 O ATOM 421 CB ARG A 26 3.192 -6.351 6.199 1.00 65.31 C ATOM 422 CG ARG A 26 2.376 -7.332 7.025 1.00 21.32 C ATOM 423 CD ARG A 26 1.528 -6.616 8.065 1.00 0.13 C ATOM 424 NE ARG A 26 2.287 -6.312 9.276 1.00 42.11 N ATOM 425 CZ ARG A 26 1.776 -5.670 10.321 1.00 41.10 C ATOM 426 NH1 ARG A 26 0.513 -5.269 10.304 1.00 13.35 N ATOM 427 NH2 ARG A 26 2.529 -5.432 11.385 1.00 44.54 N ATOM 0 H ARG A 26 4.670 -5.066 4.693 1.00 1.24 H new ATOM 0 HA ARG A 26 4.790 -7.651 5.585 1.00 11.34 H new ATOM 0 HB2 ARG A 26 3.848 -5.788 6.863 1.00 65.31 H new ATOM 0 HB3 ARG A 26 2.518 -5.633 5.732 1.00 65.31 H new ATOM 0 HG2 ARG A 26 1.731 -7.915 6.367 1.00 21.32 H new ATOM 0 HG3 ARG A 26 3.045 -8.036 7.521 1.00 21.32 H new ATOM 0 HD2 ARG A 26 1.138 -5.691 7.640 1.00 0.13 H new ATOM 0 HD3 ARG A 26 0.669 -7.236 8.322 1.00 0.13 H new ATOM 0 HE ARG A 26 3.262 -6.609 9.322 1.00 42.11 H new ATOM 0 HH11 ARG A 26 -0.070 -5.453 9.487 1.00 13.35 H new ATOM 0 HH12 ARG A 26 0.123 -4.776 11.108 1.00 13.35 H new ATOM 0 HH21 ARG A 26 3.501 -5.742 11.402 1.00 44.54 H new ATOM 0 HH22 ARG A 26 2.137 -4.939 12.187 1.00 44.54 H new ATOM 441 N ALA A 27 2.471 -7.274 3.277 1.00 1.51 N ATOM 442 CA ALA A 27 1.591 -7.998 2.369 1.00 52.21 C ATOM 443 C ALA A 27 2.373 -9.015 1.543 1.00 40.11 C ATOM 444 O ALA A 27 1.913 -10.136 1.322 1.00 61.51 O ATOM 445 CB ALA A 27 0.860 -7.026 1.456 1.00 24.44 C ATOM 0 H ALA A 27 2.512 -6.268 3.112 1.00 1.51 H new ATOM 0 HA ALA A 27 0.858 -8.539 2.967 1.00 52.21 H new ATOM 0 HB1 ALA A 27 0.206 -7.581 0.783 1.00 24.44 H new ATOM 0 HB2 ALA A 27 0.264 -6.340 2.058 1.00 24.44 H new ATOM 0 HB3 ALA A 27 1.585 -6.460 0.872 1.00 24.44 H new ATOM 451 N THR A 28 3.558 -8.618 1.090 1.00 20.32 N ATOM 452 CA THR A 28 4.401 -9.494 0.288 1.00 51.13 C ATOM 453 C THR A 28 4.901 -10.678 1.107 1.00 2.34 C ATOM 454 O THR A 28 5.268 -11.714 0.557 1.00 73.35 O ATOM 455 CB THR A 28 5.611 -8.734 -0.288 1.00 41.32 C ATOM 456 OG1 THR A 28 5.285 -7.352 -0.462 1.00 13.21 O ATOM 457 CG2 THR A 28 6.042 -9.333 -1.620 1.00 33.11 C ATOM 0 H THR A 28 3.955 -7.695 1.265 1.00 20.32 H new ATOM 0 HA THR A 28 3.786 -9.860 -0.534 1.00 51.13 H new ATOM 0 HB THR A 28 6.438 -8.824 0.417 1.00 41.32 H new ATOM 0 HG1 THR A 28 6.060 -6.876 -0.827 1.00 13.21 H new ATOM 0 HG21 THR A 28 6.898 -8.780 -2.008 1.00 33.11 H new ATOM 0 HG22 THR A 28 6.319 -10.377 -1.477 1.00 33.11 H new ATOM 0 HG23 THR A 28 5.218 -9.271 -2.331 1.00 33.11 H new ATOM 465 N GLN A 29 4.912 -10.517 2.426 1.00 31.31 N ATOM 466 CA GLN A 29 5.366 -11.574 3.321 1.00 4.51 C ATOM 467 C GLN A 29 4.296 -12.648 3.483 1.00 24.22 C ATOM 468 O GLN A 29 4.559 -13.723 4.022 1.00 50.21 O ATOM 469 CB GLN A 29 5.732 -10.992 4.687 1.00 4.31 C ATOM 470 CG GLN A 29 7.171 -10.510 4.778 1.00 44.43 C ATOM 471 CD GLN A 29 7.462 -9.357 3.835 1.00 31.11 C ATOM 472 OE1 GLN A 29 7.486 -8.197 4.244 1.00 50.44 O ATOM 473 NE2 GLN A 29 7.683 -9.674 2.564 1.00 43.13 N ATOM 0 H GLN A 29 4.612 -9.664 2.898 1.00 31.31 H new ATOM 0 HA GLN A 29 6.251 -12.033 2.880 1.00 4.51 H new ATOM 0 HB2 GLN A 29 5.064 -10.160 4.909 1.00 4.31 H new ATOM 0 HB3 GLN A 29 5.562 -11.749 5.452 1.00 4.31 H new ATOM 0 HG2 GLN A 29 7.382 -10.199 5.801 1.00 44.43 H new ATOM 0 HG3 GLN A 29 7.843 -11.338 4.551 1.00 44.43 H new ATOM 0 HE21 GLN A 29 7.653 -10.650 2.269 1.00 43.13 H new ATOM 0 HE22 GLN A 29 7.883 -8.941 1.883 1.00 43.13 H new ATOM 482 N ILE A 30 3.088 -12.348 3.015 1.00 42.13 N ATOM 483 CA ILE A 30 1.979 -13.289 3.109 1.00 74.50 C ATOM 484 C ILE A 30 1.151 -13.290 1.828 1.00 53.32 C ATOM 485 O ILE A 30 -0.003 -12.861 1.805 1.00 60.50 O ATOM 486 CB ILE A 30 1.061 -12.960 4.300 1.00 72.31 C ATOM 487 CG1 ILE A 30 1.879 -12.847 5.587 1.00 54.22 C ATOM 488 CG2 ILE A 30 -0.020 -14.022 4.444 1.00 45.33 C ATOM 489 CD1 ILE A 30 2.241 -11.423 5.950 1.00 73.05 C ATOM 0 H ILE A 30 2.853 -11.462 2.568 1.00 42.13 H new ATOM 0 HA ILE A 30 2.414 -14.277 3.259 1.00 74.50 H new ATOM 0 HB ILE A 30 0.578 -12.001 4.114 1.00 72.31 H new ATOM 0 HG12 ILE A 30 1.314 -13.290 6.407 1.00 54.22 H new ATOM 0 HG13 ILE A 30 2.794 -13.430 5.479 1.00 54.22 H new ATOM 0 HG21 ILE A 30 -0.661 -13.776 5.290 1.00 45.33 H new ATOM 0 HG22 ILE A 30 -0.618 -14.058 3.534 1.00 45.33 H new ATOM 0 HG23 ILE A 30 0.445 -14.994 4.611 1.00 45.33 H new ATOM 0 HD11 ILE A 30 2.820 -11.419 6.873 1.00 73.05 H new ATOM 0 HD12 ILE A 30 2.833 -10.982 5.148 1.00 73.05 H new ATOM 0 HD13 ILE A 30 1.330 -10.841 6.091 1.00 73.05 H new ATOM 501 N PRO A 31 1.752 -13.784 0.736 1.00 62.32 N ATOM 502 CA PRO A 31 1.087 -13.856 -0.570 1.00 52.34 C ATOM 503 C PRO A 31 -0.030 -14.894 -0.594 1.00 73.24 C ATOM 504 O PRO A 31 -0.667 -15.110 -1.626 1.00 75.34 O ATOM 505 CB PRO A 31 2.215 -14.262 -1.521 1.00 64.24 C ATOM 506 CG PRO A 31 3.199 -14.975 -0.658 1.00 42.12 C ATOM 507 CD PRO A 31 3.127 -14.313 0.690 1.00 62.40 C ATOM 0 HA PRO A 31 0.606 -12.914 -0.835 1.00 52.34 H new ATOM 0 HB2 PRO A 31 1.847 -14.907 -2.319 1.00 64.24 H new ATOM 0 HB3 PRO A 31 2.664 -13.391 -1.997 1.00 64.24 H new ATOM 0 HG2 PRO A 31 2.957 -16.035 -0.585 1.00 42.12 H new ATOM 0 HG3 PRO A 31 4.204 -14.905 -1.073 1.00 42.12 H new ATOM 0 HD2 PRO A 31 3.312 -15.022 1.497 1.00 62.40 H new ATOM 0 HD3 PRO A 31 3.867 -13.519 0.788 1.00 62.40 H new ATOM 515 N SER A 32 -0.264 -15.532 0.548 1.00 53.12 N ATOM 516 CA SER A 32 -1.304 -16.549 0.655 1.00 51.41 C ATOM 517 C SER A 32 -2.614 -16.052 0.054 1.00 34.03 C ATOM 518 O SER A 32 -3.316 -16.795 -0.636 1.00 61.34 O ATOM 519 CB SER A 32 -1.516 -16.938 2.119 1.00 22.40 C ATOM 520 OG SER A 32 -2.596 -16.219 2.686 1.00 22.44 O ATOM 0 H SER A 32 0.252 -15.363 1.412 1.00 53.12 H new ATOM 0 HA SER A 32 -0.979 -17.427 0.096 1.00 51.41 H new ATOM 0 HB2 SER A 32 -1.710 -18.008 2.190 1.00 22.40 H new ATOM 0 HB3 SER A 32 -0.606 -16.741 2.686 1.00 22.40 H new ATOM 0 HG SER A 32 -2.712 -16.487 3.622 1.00 22.44 H new ATOM 526 N TYR A 33 -2.939 -14.792 0.319 1.00 33.33 N ATOM 527 CA TYR A 33 -4.168 -14.196 -0.195 1.00 4.33 C ATOM 528 C TYR A 33 -4.323 -14.468 -1.687 1.00 4.54 C ATOM 529 O TYR A 33 -5.439 -14.546 -2.202 1.00 34.15 O ATOM 530 CB TYR A 33 -4.173 -12.688 0.063 1.00 43.10 C ATOM 531 CG TYR A 33 -3.021 -11.958 -0.589 1.00 73.20 C ATOM 532 CD1 TYR A 33 -3.031 -11.681 -1.952 1.00 65.12 C ATOM 533 CD2 TYR A 33 -1.922 -11.545 0.154 1.00 1.10 C ATOM 534 CE1 TYR A 33 -1.981 -11.016 -2.553 1.00 72.24 C ATOM 535 CE2 TYR A 33 -0.868 -10.878 -0.439 1.00 0.05 C ATOM 536 CZ TYR A 33 -0.903 -10.616 -1.793 1.00 11.33 C ATOM 537 OH TYR A 33 0.146 -9.951 -2.387 1.00 53.30 O ATOM 0 H TYR A 33 -2.370 -14.163 0.886 1.00 33.33 H new ATOM 0 HA TYR A 33 -5.009 -14.651 0.328 1.00 4.33 H new ATOM 0 HB2 TYR A 33 -5.111 -12.269 -0.302 1.00 43.10 H new ATOM 0 HB3 TYR A 33 -4.142 -12.512 1.138 1.00 43.10 H new ATOM 0 HD1 TYR A 33 -3.875 -11.991 -2.550 1.00 65.12 H new ATOM 0 HD2 TYR A 33 -1.891 -11.749 1.214 1.00 1.10 H new ATOM 0 HE1 TYR A 33 -2.004 -10.810 -3.613 1.00 72.24 H new ATOM 0 HE2 TYR A 33 -0.022 -10.563 0.154 1.00 0.05 H new ATOM 0 HH TYR A 33 0.824 -9.739 -1.711 1.00 53.30 H new ATOM 547 N LYS A 34 -3.197 -14.614 -2.375 1.00 13.32 N ATOM 548 CA LYS A 34 -3.206 -14.879 -3.810 1.00 60.13 C ATOM 549 C LYS A 34 -4.173 -16.010 -4.147 1.00 71.24 C ATOM 550 O LYS A 34 -4.872 -15.960 -5.159 1.00 73.33 O ATOM 551 CB LYS A 34 -1.797 -15.238 -4.291 1.00 0.04 C ATOM 552 CG LYS A 34 -0.849 -14.052 -4.332 1.00 11.30 C ATOM 553 CD LYS A 34 -0.980 -13.278 -5.634 1.00 10.22 C ATOM 554 CE LYS A 34 0.342 -12.645 -6.042 1.00 25.32 C ATOM 555 NZ LYS A 34 0.873 -11.743 -4.983 1.00 5.53 N ATOM 0 H LYS A 34 -2.266 -14.554 -1.963 1.00 13.32 H new ATOM 0 HA LYS A 34 -3.539 -13.975 -4.320 1.00 60.13 H new ATOM 0 HB2 LYS A 34 -1.381 -16.002 -3.634 1.00 0.04 H new ATOM 0 HB3 LYS A 34 -1.862 -15.675 -5.287 1.00 0.04 H new ATOM 0 HG2 LYS A 34 -1.057 -13.390 -3.492 1.00 11.30 H new ATOM 0 HG3 LYS A 34 0.177 -14.401 -4.217 1.00 11.30 H new ATOM 0 HD2 LYS A 34 -1.323 -13.947 -6.423 1.00 10.22 H new ATOM 0 HD3 LYS A 34 -1.737 -12.502 -5.522 1.00 10.22 H new ATOM 0 HE2 LYS A 34 1.071 -13.428 -6.251 1.00 25.32 H new ATOM 0 HE3 LYS A 34 0.206 -12.081 -6.965 1.00 25.32 H new ATOM 0 HZ1 LYS A 34 1.679 -11.203 -5.359 1.00 5.53 H new ATOM 0 HZ2 LYS A 34 0.126 -11.085 -4.681 1.00 5.53 H new ATOM 0 HZ3 LYS A 34 1.186 -12.310 -4.169 1.00 5.53 H new ATOM 569 N LYS A 35 -4.208 -17.027 -3.294 1.00 64.23 N ATOM 570 CA LYS A 35 -5.091 -18.169 -3.499 1.00 44.32 C ATOM 571 C LYS A 35 -6.554 -17.743 -3.437 1.00 51.43 C ATOM 572 O LYS A 35 -7.374 -18.181 -4.246 1.00 2.50 O ATOM 573 CB LYS A 35 -4.818 -19.247 -2.448 1.00 41.25 C ATOM 574 CG LYS A 35 -3.413 -19.822 -2.518 1.00 0.51 C ATOM 575 CD LYS A 35 -3.352 -21.038 -3.427 1.00 10.31 C ATOM 576 CE LYS A 35 -3.069 -20.642 -4.869 1.00 63.02 C ATOM 577 NZ LYS A 35 -2.466 -21.762 -5.642 1.00 21.13 N ATOM 0 H LYS A 35 -3.634 -17.084 -2.453 1.00 64.23 H new ATOM 0 HA LYS A 35 -4.891 -18.578 -4.490 1.00 44.32 H new ATOM 0 HB2 LYS A 35 -4.980 -18.825 -1.456 1.00 41.25 H new ATOM 0 HB3 LYS A 35 -5.539 -20.055 -2.572 1.00 41.25 H new ATOM 0 HG2 LYS A 35 -2.725 -19.059 -2.883 1.00 0.51 H new ATOM 0 HG3 LYS A 35 -3.082 -20.098 -1.517 1.00 0.51 H new ATOM 0 HD2 LYS A 35 -2.575 -21.718 -3.076 1.00 10.31 H new ATOM 0 HD3 LYS A 35 -4.296 -21.580 -3.376 1.00 10.31 H new ATOM 0 HE2 LYS A 35 -3.996 -20.328 -5.348 1.00 63.02 H new ATOM 0 HE3 LYS A 35 -2.395 -19.785 -4.885 1.00 63.02 H new ATOM 0 HZ1 LYS A 35 -2.288 -21.453 -6.619 1.00 21.13 H new ATOM 0 HZ2 LYS A 35 -1.569 -22.046 -5.200 1.00 21.13 H new ATOM 0 HZ3 LYS A 35 -3.120 -22.571 -5.648 1.00 21.13 H new ATOM 591 N LEU A 36 -6.876 -16.888 -2.474 1.00 10.14 N ATOM 592 CA LEU A 36 -8.240 -16.402 -2.306 1.00 34.44 C ATOM 593 C LEU A 36 -8.785 -15.844 -3.619 1.00 14.02 C ATOM 594 O LEU A 36 -9.732 -16.386 -4.188 1.00 2.13 O ATOM 595 CB LEU A 36 -8.291 -15.322 -1.223 1.00 43.20 C ATOM 596 CG LEU A 36 -7.611 -15.672 0.103 1.00 13.11 C ATOM 597 CD1 LEU A 36 -7.726 -14.515 1.082 1.00 3.22 C ATOM 598 CD2 LEU A 36 -8.213 -16.937 0.694 1.00 11.01 C ATOM 0 H LEU A 36 -6.210 -16.516 -1.797 1.00 10.14 H new ATOM 0 HA LEU A 36 -8.862 -17.243 -2.001 1.00 34.44 H new ATOM 0 HB2 LEU A 36 -7.830 -14.417 -1.618 1.00 43.20 H new ATOM 0 HB3 LEU A 36 -9.336 -15.086 -1.022 1.00 43.20 H new ATOM 0 HG LEU A 36 -6.554 -15.854 -0.089 1.00 13.11 H new ATOM 0 HD11 LEU A 36 -7.237 -14.781 2.019 1.00 3.22 H new ATOM 0 HD12 LEU A 36 -7.245 -13.632 0.660 1.00 3.22 H new ATOM 0 HD13 LEU A 36 -8.778 -14.300 1.270 1.00 3.22 H new ATOM 0 HD21 LEU A 36 -7.717 -17.170 1.636 1.00 11.01 H new ATOM 0 HD22 LEU A 36 -9.277 -16.785 0.872 1.00 11.01 H new ATOM 0 HD23 LEU A 36 -8.077 -17.765 -0.002 1.00 11.01 H new ATOM 610 N ILE A 37 -8.178 -14.761 -4.091 1.00 34.43 N ATOM 611 CA ILE A 37 -8.599 -14.133 -5.339 1.00 71.43 C ATOM 612 C ILE A 37 -8.643 -15.146 -6.478 1.00 52.25 C ATOM 613 O ILE A 37 -9.476 -15.048 -7.377 1.00 70.40 O ATOM 614 CB ILE A 37 -7.661 -12.976 -5.731 1.00 20.13 C ATOM 615 CG1 ILE A 37 -6.201 -13.431 -5.669 1.00 51.02 C ATOM 616 CG2 ILE A 37 -7.888 -11.778 -4.821 1.00 11.32 C ATOM 617 CD1 ILE A 37 -5.224 -12.392 -6.171 1.00 52.51 C ATOM 0 H ILE A 37 -7.394 -14.300 -3.630 1.00 34.43 H new ATOM 0 HA ILE A 37 -9.600 -13.737 -5.171 1.00 71.43 H new ATOM 0 HB ILE A 37 -7.885 -12.677 -6.755 1.00 20.13 H new ATOM 0 HG12 ILE A 37 -5.951 -13.685 -4.639 1.00 51.02 H new ATOM 0 HG13 ILE A 37 -6.087 -14.341 -6.259 1.00 51.02 H new ATOM 0 HG21 ILE A 37 -7.218 -10.969 -5.111 1.00 11.32 H new ATOM 0 HG22 ILE A 37 -8.921 -11.443 -4.911 1.00 11.32 H new ATOM 0 HG23 ILE A 37 -7.688 -12.063 -3.788 1.00 11.32 H new ATOM 0 HD11 ILE A 37 -4.209 -12.782 -6.098 1.00 52.51 H new ATOM 0 HD12 ILE A 37 -5.448 -12.155 -7.211 1.00 52.51 H new ATOM 0 HD13 ILE A 37 -5.310 -11.489 -5.566 1.00 52.51 H new ATOM 629 N MET A 38 -7.740 -16.120 -6.430 1.00 21.50 N ATOM 630 CA MET A 38 -7.677 -17.154 -7.457 1.00 3.11 C ATOM 631 C MET A 38 -8.643 -18.293 -7.141 1.00 0.14 C ATOM 632 O MET A 38 -9.392 -18.231 -6.167 1.00 24.42 O ATOM 633 CB MET A 38 -6.252 -17.697 -7.577 1.00 31.41 C ATOM 634 CG MET A 38 -5.276 -16.709 -8.193 1.00 21.31 C ATOM 635 SD MET A 38 -5.379 -16.662 -9.993 1.00 22.03 S ATOM 636 CE MET A 38 -3.851 -17.481 -10.441 1.00 32.53 C ATOM 0 H MET A 38 -7.042 -16.215 -5.692 1.00 21.50 H new ATOM 0 HA MET A 38 -7.969 -16.706 -8.407 1.00 3.11 H new ATOM 0 HB2 MET A 38 -5.895 -17.979 -6.587 1.00 31.41 H new ATOM 0 HB3 MET A 38 -6.267 -18.605 -8.181 1.00 31.41 H new ATOM 0 HG2 MET A 38 -5.473 -15.713 -7.795 1.00 21.31 H new ATOM 0 HG3 MET A 38 -4.261 -16.975 -7.898 1.00 21.31 H new ATOM 0 HE1 MET A 38 -3.769 -17.530 -11.527 1.00 32.53 H new ATOM 0 HE2 MET A 38 -3.007 -16.922 -10.038 1.00 32.53 H new ATOM 0 HE3 MET A 38 -3.846 -18.491 -10.031 1.00 32.53 H new ATOM 646 N TYR A 39 -8.620 -19.330 -7.972 1.00 10.44 N ATOM 647 CA TYR A 39 -9.495 -20.479 -7.784 1.00 43.33 C ATOM 648 C TYR A 39 -9.378 -21.025 -6.363 1.00 70.52 C ATOM 649 O TYR A 39 -10.148 -21.894 -5.957 1.00 31.41 O ATOM 650 CB TYR A 39 -9.154 -21.576 -8.793 1.00 63.22 C ATOM 651 CG TYR A 39 -7.672 -21.844 -8.920 1.00 24.02 C ATOM 652 CD1 TYR A 39 -6.939 -22.331 -7.845 1.00 42.14 C ATOM 653 CD2 TYR A 39 -7.003 -21.609 -10.114 1.00 20.52 C ATOM 654 CE1 TYR A 39 -5.585 -22.577 -7.954 1.00 0.54 C ATOM 655 CE2 TYR A 39 -5.649 -21.854 -10.235 1.00 74.23 C ATOM 656 CZ TYR A 39 -4.945 -22.337 -9.152 1.00 0.42 C ATOM 657 OH TYR A 39 -3.596 -22.579 -9.268 1.00 2.40 O ATOM 658 OXT TYR A 39 -8.311 -20.495 -5.451 1.00 30.21 O ATOM 0 H TYR A 39 -8.004 -19.397 -8.782 1.00 10.44 H new ATOM 0 HA TYR A 39 -10.522 -20.153 -7.946 1.00 43.33 H new ATOM 0 HB2 TYR A 39 -9.657 -22.497 -8.499 1.00 63.22 H new ATOM 0 HB3 TYR A 39 -9.549 -21.295 -9.769 1.00 63.22 H new ATOM 0 HD1 TYR A 39 -7.438 -22.521 -6.906 1.00 42.14 H new ATOM 0 HD2 TYR A 39 -7.551 -21.228 -10.963 1.00 20.52 H new ATOM 0 HE1 TYR A 39 -5.031 -22.955 -7.107 1.00 0.54 H new ATOM 0 HE2 TYR A 39 -5.145 -21.668 -11.172 1.00 74.23 H new ATOM 0 HH TYR A 39 -3.301 -22.359 -10.176 1.00 2.40 H new TER 668 TYR A 39