USER MOD reduce.3.24.130724 H: found=0, std=0, add=574, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 564 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 73 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.19) USER MOD Set 1.2: A 99 SER OG : rot 170:sc= 0 USER MOD Set 2.1: A 95 CYS SG : rot 156:sc= -1.64 USER MOD Set 2.2: A 98 CYS SG : rot 180:sc= 0.00466 USER MOD Set 2.3: A 102 HIS : no HD1:sc= -1.39 K(o=-2.6,f=-2) USER MOD Set 2.4: A 114 CYS SG : rot -5:sc= 0.43 USER MOD Set 3.1: A 54 CYS SG : rot -150:sc= -0.0111 USER MOD Set 3.2: A 59 CYS SG : rot 180:sc= -0.258 USER MOD Set 3.3: A 76 CYS SG : rot 72:sc= 0.0385 USER MOD Set 3.4: A 79 HIS : no HD1:sc= -2.04 X(o=-2.3,f=-2) USER MOD Set 4.1: A 69 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 96 GLN : amide:sc= -0.362 X(o=-0.36,f=0) USER MOD Single : A 55 GLN : amide:sc= -1.1 K(o=-1.1,f=-4.4!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 180:sc= -0.736 (180deg=-0.736) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00896) USER MOD Single : A 70 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-2.5!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 84 SER OG : rot 36:sc= 1.16 USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 91 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 92 GLN : amide:sc= -3.53 K(o=-3.5,f=-5.9!) USER MOD Single : A 97 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.015) USER MOD Single : A 105 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.02) USER MOD Single : A 111 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0897) USER MOD Single : A 113 SER OG : rot 180:sc= -0.0532 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 51 -7.610 25.240 2.623 1.00 0.00 N ATOM 2 CA LEU A 51 -7.485 25.034 1.156 1.00 0.00 C ATOM 3 C LEU A 51 -8.141 23.725 0.727 1.00 0.00 C ATOM 4 O LEU A 51 -8.230 22.778 1.508 1.00 0.00 O ATOM 5 CB LEU A 51 -5.997 25.028 0.789 1.00 0.00 C ATOM 6 CG LEU A 51 -5.492 26.309 0.119 1.00 0.00 C ATOM 7 CD1 LEU A 51 -4.738 27.176 1.117 1.00 0.00 C ATOM 8 CD2 LEU A 51 -4.605 25.973 -1.072 1.00 0.00 C ATOM 0 HA LEU A 51 -7.996 25.843 0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.415 24.856 1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -5.806 24.187 0.122 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.354 26.871 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.388 28.081 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.402 27.446 1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.884 26.623 1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.255 26.895 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.749 25.389 -0.735 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.175 25.395 -1.799 1.00 0.00 H new ATOM 20 N ARG A 52 -8.602 23.681 -0.519 1.00 0.00 N ATOM 21 CA ARG A 52 -9.251 22.489 -1.053 1.00 0.00 C ATOM 22 C ARG A 52 -8.436 21.886 -2.192 1.00 0.00 C ATOM 23 O ARG A 52 -8.476 22.373 -3.321 1.00 0.00 O ATOM 24 CB ARG A 52 -10.661 22.826 -1.540 1.00 0.00 C ATOM 25 CG ARG A 52 -11.715 22.761 -0.449 1.00 0.00 C ATOM 26 CD ARG A 52 -11.960 21.331 0.008 1.00 0.00 C ATOM 27 NE ARG A 52 -12.490 20.496 -1.070 1.00 0.00 N ATOM 28 CZ ARG A 52 -12.421 19.167 -1.080 1.00 0.00 C ATOM 29 NH1 ARG A 52 -11.852 18.517 -0.072 1.00 0.00 N ATOM 30 NH2 ARG A 52 -12.927 18.486 -2.099 1.00 0.00 N ATOM 0 H ARG A 52 -8.538 24.457 -1.178 1.00 0.00 H new ATOM 0 HA ARG A 52 -9.317 21.753 -0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -10.658 23.827 -1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -10.934 22.137 -2.339 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -11.398 23.366 0.401 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -12.647 23.191 -0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -11.027 20.902 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -12.660 21.332 0.844 1.00 0.00 H new ATOM 0 HE ARG A 52 -12.939 20.960 -1.860 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -11.465 19.036 0.716 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -11.802 17.498 -0.085 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -13.368 18.981 -2.874 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -12.875 17.467 -2.108 1.00 0.00 H new ATOM 44 N LEU A 53 -7.697 20.824 -1.887 1.00 0.00 N ATOM 45 CA LEU A 53 -6.872 20.154 -2.887 1.00 0.00 C ATOM 46 C LEU A 53 -6.888 18.641 -2.684 1.00 0.00 C ATOM 47 O LEU A 53 -5.975 17.938 -3.118 1.00 0.00 O ATOM 48 CB LEU A 53 -5.434 20.671 -2.823 1.00 0.00 C ATOM 49 CG LEU A 53 -5.295 22.164 -2.518 1.00 0.00 C ATOM 50 CD1 LEU A 53 -3.920 22.465 -1.942 1.00 0.00 C ATOM 51 CD2 LEU A 53 -5.542 22.989 -3.772 1.00 0.00 C ATOM 0 H LEU A 53 -7.652 20.409 -0.956 1.00 0.00 H new ATOM 0 HA LEU A 53 -7.288 20.376 -3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.895 20.108 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.947 20.464 -3.776 1.00 0.00 H new ATOM 0 HG LEU A 53 -6.045 22.435 -1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.839 23.531 -1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.781 21.901 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.153 22.178 -2.662 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.439 24.048 -3.537 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.815 22.715 -4.537 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.549 22.796 -4.142 1.00 0.00 H new ATOM 63 N CYS A 54 -7.929 18.145 -2.023 1.00 0.00 N ATOM 64 CA CYS A 54 -8.062 16.715 -1.765 1.00 0.00 C ATOM 65 C CYS A 54 -8.815 16.026 -2.897 1.00 0.00 C ATOM 66 O CYS A 54 -9.743 16.595 -3.476 1.00 0.00 O ATOM 67 CB CYS A 54 -8.786 16.482 -0.438 1.00 0.00 C ATOM 68 SG CYS A 54 -8.849 14.749 0.074 1.00 0.00 S ATOM 0 H CYS A 54 -8.693 18.712 -1.656 1.00 0.00 H new ATOM 0 HA CYS A 54 -7.062 16.286 -1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -8.291 17.062 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -9.804 16.863 -0.520 1.00 0.00 H new ATOM 0 HG CYS A 54 -9.926 14.542 0.772 1.00 0.00 H new ATOM 73 N GLN A 55 -8.414 14.799 -3.209 1.00 0.00 N ATOM 74 CA GLN A 55 -9.052 14.031 -4.270 1.00 0.00 C ATOM 75 C GLN A 55 -10.217 13.209 -3.725 1.00 0.00 C ATOM 76 O GLN A 55 -11.186 12.940 -4.434 1.00 0.00 O ATOM 77 CB GLN A 55 -8.036 13.112 -4.949 1.00 0.00 C ATOM 78 CG GLN A 55 -7.179 12.326 -3.968 1.00 0.00 C ATOM 79 CD GLN A 55 -5.742 12.808 -3.933 1.00 0.00 C ATOM 80 OE1 GLN A 55 -5.460 13.975 -4.205 1.00 0.00 O ATOM 81 NE2 GLN A 55 -4.825 11.909 -3.598 1.00 0.00 N ATOM 0 H GLN A 55 -7.648 14.314 -2.741 1.00 0.00 H new ATOM 0 HA GLN A 55 -9.441 14.734 -5.006 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -8.566 12.414 -5.597 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.387 13.710 -5.588 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.610 12.406 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -7.198 11.271 -4.239 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.104 10.952 -3.380 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.841 12.175 -3.558 1.00 0.00 H new ATOM 90 N VAL A 56 -10.112 12.812 -2.461 1.00 0.00 N ATOM 91 CA VAL A 56 -11.156 12.020 -1.819 1.00 0.00 C ATOM 92 C VAL A 56 -12.497 12.745 -1.851 1.00 0.00 C ATOM 93 O VAL A 56 -12.556 13.969 -1.722 1.00 0.00 O ATOM 94 CB VAL A 56 -10.798 11.697 -0.356 1.00 0.00 C ATOM 95 CG1 VAL A 56 -11.761 10.667 0.215 1.00 0.00 C ATOM 96 CG2 VAL A 56 -9.361 11.210 -0.251 1.00 0.00 C ATOM 0 H VAL A 56 -9.315 13.025 -1.861 1.00 0.00 H new ATOM 0 HA VAL A 56 -11.235 11.090 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.890 12.611 0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.492 10.452 1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -12.777 11.059 0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.705 9.751 -0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.128 10.987 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.237 10.309 -0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.687 11.985 -0.616 1.00 0.00 H new ATOM 106 N ASP A 57 -13.572 11.984 -2.022 1.00 0.00 N ATOM 107 CA ASP A 57 -14.913 12.553 -2.070 1.00 0.00 C ATOM 108 C ASP A 57 -15.529 12.612 -0.677 1.00 0.00 C ATOM 109 O ASP A 57 -15.130 11.870 0.221 1.00 0.00 O ATOM 110 CB ASP A 57 -15.805 11.733 -3.001 1.00 0.00 C ATOM 111 CG ASP A 57 -15.444 11.920 -4.463 1.00 0.00 C ATOM 112 OD1 ASP A 57 -15.830 12.959 -5.040 1.00 0.00 O ATOM 113 OD2 ASP A 57 -14.777 11.030 -5.029 1.00 0.00 O ATOM 0 H ASP A 57 -13.541 10.970 -2.130 1.00 0.00 H new ATOM 0 HA ASP A 57 -14.835 13.569 -2.456 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -15.723 10.678 -2.742 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -16.846 12.019 -2.847 1.00 0.00 H new ATOM 118 N ARG A 58 -16.504 13.499 -0.503 1.00 0.00 N ATOM 119 CA ARG A 58 -17.179 13.655 0.782 1.00 0.00 C ATOM 120 C ARG A 58 -16.194 14.079 1.868 1.00 0.00 C ATOM 121 O ARG A 58 -16.400 13.797 3.049 1.00 0.00 O ATOM 122 CB ARG A 58 -17.864 12.347 1.183 1.00 0.00 C ATOM 123 CG ARG A 58 -19.252 12.180 0.587 1.00 0.00 C ATOM 124 CD ARG A 58 -19.194 11.563 -0.802 1.00 0.00 C ATOM 125 NE ARG A 58 -20.201 10.520 -0.979 1.00 0.00 N ATOM 126 CZ ARG A 58 -20.603 10.073 -2.168 1.00 0.00 C ATOM 127 NH1 ARG A 58 -20.087 10.576 -3.283 1.00 0.00 N ATOM 128 NH2 ARG A 58 -21.526 9.122 -2.242 1.00 0.00 N ATOM 0 H ARG A 58 -16.845 14.121 -1.236 1.00 0.00 H new ATOM 0 HA ARG A 58 -17.932 14.436 0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -17.240 11.509 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -17.936 12.303 2.270 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -19.856 11.550 1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -19.745 13.151 0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -19.342 12.341 -1.551 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -18.203 11.142 -0.971 1.00 0.00 H new ATOM 0 HE ARG A 58 -20.621 10.110 -0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -19.379 11.308 -3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -20.399 10.230 -4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -21.927 8.733 -1.389 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -21.834 8.780 -3.152 1.00 0.00 H new ATOM 142 N CYS A 59 -15.126 14.760 1.463 1.00 0.00 N ATOM 143 CA CYS A 59 -14.114 15.222 2.405 1.00 0.00 C ATOM 144 C CYS A 59 -14.581 16.480 3.132 1.00 0.00 C ATOM 145 O CYS A 59 -15.017 17.446 2.505 1.00 0.00 O ATOM 146 CB CYS A 59 -12.798 15.498 1.676 1.00 0.00 C ATOM 147 SG CYS A 59 -11.468 16.090 2.749 1.00 0.00 S ATOM 0 H CYS A 59 -14.940 15.003 0.490 1.00 0.00 H new ATOM 0 HA CYS A 59 -13.954 14.436 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -12.471 14.584 1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -12.976 16.237 0.895 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.397 16.292 2.041 1.00 0.00 H new ATOM 152 N THR A 60 -14.484 16.462 4.458 1.00 0.00 N ATOM 153 CA THR A 60 -14.894 17.600 5.270 1.00 0.00 C ATOM 154 C THR A 60 -13.699 18.247 5.969 1.00 0.00 C ATOM 155 O THR A 60 -13.753 19.415 6.352 1.00 0.00 O ATOM 156 CB THR A 60 -15.935 17.192 6.332 1.00 0.00 C ATOM 157 OG1 THR A 60 -16.187 18.289 7.219 1.00 0.00 O ATOM 158 CG2 THR A 60 -15.451 15.991 7.131 1.00 0.00 C ATOM 0 H THR A 60 -14.125 15.671 4.992 1.00 0.00 H new ATOM 0 HA THR A 60 -15.344 18.321 4.588 1.00 0.00 H new ATOM 0 HB THR A 60 -16.857 16.920 5.818 1.00 0.00 H new ATOM 0 HG1 THR A 60 -16.850 18.022 7.889 1.00 0.00 H new ATOM 0 HG21 THR A 60 -16.202 15.722 7.874 1.00 0.00 H new ATOM 0 HG22 THR A 60 -15.287 15.149 6.459 1.00 0.00 H new ATOM 0 HG23 THR A 60 -14.517 16.241 7.634 1.00 0.00 H new ATOM 166 N ALA A 61 -12.623 17.481 6.131 1.00 0.00 N ATOM 167 CA ALA A 61 -11.421 17.985 6.783 1.00 0.00 C ATOM 168 C ALA A 61 -10.814 19.141 5.998 1.00 0.00 C ATOM 169 O ALA A 61 -10.841 19.151 4.767 1.00 0.00 O ATOM 170 CB ALA A 61 -10.404 16.866 6.951 1.00 0.00 C ATOM 0 H ALA A 61 -12.560 16.512 5.820 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.701 18.358 7.768 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.511 17.256 7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.834 16.072 7.562 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.137 16.467 5.972 1.00 0.00 H new ATOM 176 N ASP A 62 -10.263 20.115 6.717 1.00 0.00 N ATOM 177 CA ASP A 62 -9.648 21.278 6.087 1.00 0.00 C ATOM 178 C ASP A 62 -8.163 21.035 5.832 1.00 0.00 C ATOM 179 O ASP A 62 -7.462 20.472 6.673 1.00 0.00 O ATOM 180 CB ASP A 62 -9.830 22.516 6.967 1.00 0.00 C ATOM 181 CG ASP A 62 -9.521 23.802 6.226 1.00 0.00 C ATOM 182 OD1 ASP A 62 -8.823 23.738 5.193 1.00 0.00 O ATOM 183 OD2 ASP A 62 -9.975 24.872 6.681 1.00 0.00 O ATOM 0 H ASP A 62 -10.230 20.121 7.736 1.00 0.00 H new ATOM 0 HA ASP A 62 -10.141 21.446 5.129 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -10.855 22.549 7.335 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.181 22.437 7.839 1.00 0.00 H new ATOM 188 N MET A 63 -7.690 21.464 4.666 1.00 0.00 N ATOM 189 CA MET A 63 -6.290 21.293 4.300 1.00 0.00 C ATOM 190 C MET A 63 -5.540 22.620 4.375 1.00 0.00 C ATOM 191 O MET A 63 -4.598 22.855 3.618 1.00 0.00 O ATOM 192 CB MET A 63 -6.177 20.709 2.890 1.00 0.00 C ATOM 193 CG MET A 63 -6.178 19.189 2.860 1.00 0.00 C ATOM 194 SD MET A 63 -5.598 18.527 1.286 1.00 0.00 S ATOM 195 CE MET A 63 -3.871 18.235 1.656 1.00 0.00 C ATOM 0 H MET A 63 -8.257 21.933 3.959 1.00 0.00 H new ATOM 0 HA MET A 63 -5.838 20.601 5.010 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.006 21.077 2.286 1.00 0.00 H new ATOM 0 HB3 MET A 63 -5.260 21.073 2.427 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.545 18.813 3.664 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.188 18.826 3.053 1.00 0.00 H new ATOM 0 HE1 MET A 63 -3.375 17.824 0.777 1.00 0.00 H new ATOM 0 HE2 MET A 63 -3.395 19.175 1.935 1.00 0.00 H new ATOM 0 HE3 MET A 63 -3.790 17.528 2.482 1.00 0.00 H new ATOM 205 N LYS A 64 -5.967 23.483 5.291 1.00 0.00 N ATOM 206 CA LYS A 64 -5.337 24.787 5.462 1.00 0.00 C ATOM 207 C LYS A 64 -4.028 24.660 6.236 1.00 0.00 C ATOM 208 O LYS A 64 -3.090 25.426 6.019 1.00 0.00 O ATOM 209 CB LYS A 64 -6.283 25.742 6.190 1.00 0.00 C ATOM 210 CG LYS A 64 -5.758 27.166 6.284 1.00 0.00 C ATOM 211 CD LYS A 64 -5.179 27.461 7.659 1.00 0.00 C ATOM 212 CE LYS A 64 -5.571 28.847 8.142 1.00 0.00 C ATOM 213 NZ LYS A 64 -4.759 29.914 7.491 1.00 0.00 N ATOM 0 H LYS A 64 -6.745 23.303 5.925 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.117 25.190 4.473 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -7.244 25.751 5.675 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.464 25.364 7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.992 27.322 5.525 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.565 27.867 6.071 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.530 26.714 8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.093 27.381 7.622 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.627 29.018 7.935 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.445 28.904 9.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.058 30.844 7.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.753 29.766 7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.899 29.877 6.461 1.00 0.00 H new ATOM 227 N GLU A 65 -3.974 23.687 7.141 1.00 0.00 N ATOM 228 CA GLU A 65 -2.781 23.460 7.948 1.00 0.00 C ATOM 229 C GLU A 65 -2.387 21.986 7.933 1.00 0.00 C ATOM 230 O GLU A 65 -2.642 21.255 8.891 1.00 0.00 O ATOM 231 CB GLU A 65 -3.017 23.923 9.386 1.00 0.00 C ATOM 232 CG GLU A 65 -3.657 25.299 9.485 1.00 0.00 C ATOM 233 CD GLU A 65 -3.412 25.960 10.828 1.00 0.00 C ATOM 234 OE1 GLU A 65 -2.303 25.795 11.375 1.00 0.00 O ATOM 235 OE2 GLU A 65 -4.330 26.643 11.329 1.00 0.00 O ATOM 0 H GLU A 65 -4.742 23.044 7.333 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.965 24.040 7.517 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -3.654 23.198 9.892 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -2.065 23.935 9.916 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.264 25.937 8.693 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.730 25.209 9.319 1.00 0.00 H new ATOM 242 N ALA A 66 -1.760 21.557 6.842 1.00 0.00 N ATOM 243 CA ALA A 66 -1.329 20.171 6.704 1.00 0.00 C ATOM 244 C ALA A 66 0.190 20.077 6.615 1.00 0.00 C ATOM 245 O ALA A 66 0.860 21.031 6.221 1.00 0.00 O ATOM 246 CB ALA A 66 -1.972 19.538 5.479 1.00 0.00 C ATOM 0 H ALA A 66 -1.539 22.149 6.041 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.650 19.625 7.591 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.641 18.503 5.388 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -3.057 19.565 5.583 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.679 20.092 4.587 1.00 0.00 H new ATOM 252 N LYS A 67 0.728 18.918 6.983 1.00 0.00 N ATOM 253 CA LYS A 67 2.170 18.699 6.947 1.00 0.00 C ATOM 254 C LYS A 67 2.699 18.793 5.519 1.00 0.00 C ATOM 255 O LYS A 67 1.946 18.645 4.557 1.00 0.00 O ATOM 256 CB LYS A 67 2.513 17.333 7.546 1.00 0.00 C ATOM 257 CG LYS A 67 3.563 17.398 8.643 1.00 0.00 C ATOM 258 CD LYS A 67 3.178 16.541 9.839 1.00 0.00 C ATOM 259 CE LYS A 67 2.381 17.338 10.860 1.00 0.00 C ATOM 260 NZ LYS A 67 0.916 17.117 10.718 1.00 0.00 N ATOM 0 H LYS A 67 0.188 18.117 7.309 1.00 0.00 H new ATOM 0 HA LYS A 67 2.648 19.478 7.542 1.00 0.00 H new ATOM 0 HB2 LYS A 67 1.605 16.884 7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.869 16.676 6.752 1.00 0.00 H new ATOM 0 HG2 LYS A 67 4.523 17.063 8.249 1.00 0.00 H new ATOM 0 HG3 LYS A 67 3.693 18.432 8.962 1.00 0.00 H new ATOM 0 HD2 LYS A 67 2.590 15.687 9.502 1.00 0.00 H new ATOM 0 HD3 LYS A 67 4.078 16.143 10.308 1.00 0.00 H new ATOM 0 HE2 LYS A 67 2.695 17.056 11.865 1.00 0.00 H new ATOM 0 HE3 LYS A 67 2.601 18.399 10.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 0.412 17.638 11.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 0.602 17.457 9.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 0.708 16.102 10.804 1.00 0.00 H new ATOM 274 N LEU A 68 3.998 19.039 5.390 1.00 0.00 N ATOM 275 CA LEU A 68 4.631 19.152 4.081 1.00 0.00 C ATOM 276 C LEU A 68 4.448 17.872 3.270 1.00 0.00 C ATOM 277 O LEU A 68 4.468 17.897 2.041 1.00 0.00 O ATOM 278 CB LEU A 68 6.122 19.464 4.236 1.00 0.00 C ATOM 279 CG LEU A 68 6.666 20.523 3.276 1.00 0.00 C ATOM 280 CD1 LEU A 68 6.584 21.906 3.904 1.00 0.00 C ATOM 281 CD2 LEU A 68 8.098 20.199 2.880 1.00 0.00 C ATOM 0 H LEU A 68 4.634 19.164 6.177 1.00 0.00 H new ATOM 0 HA LEU A 68 4.149 19.969 3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 68 6.304 19.795 5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 68 6.687 18.543 4.094 1.00 0.00 H new ATOM 0 HG LEU A 68 6.052 20.519 2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.976 22.646 3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 68 5.545 22.139 4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 68 7.173 21.925 4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 68 8.468 20.963 2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 68 8.725 20.174 3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 68 8.128 19.227 2.388 1.00 0.00 H new ATOM 293 N TYR A 69 4.271 16.753 3.968 1.00 0.00 N ATOM 294 CA TYR A 69 4.085 15.465 3.311 1.00 0.00 C ATOM 295 C TYR A 69 2.648 15.302 2.825 1.00 0.00 C ATOM 296 O TYR A 69 2.389 14.605 1.843 1.00 0.00 O ATOM 297 CB TYR A 69 4.444 14.326 4.266 1.00 0.00 C ATOM 298 CG TYR A 69 4.307 12.951 3.651 1.00 0.00 C ATOM 299 CD1 TYR A 69 3.093 12.276 3.675 1.00 0.00 C ATOM 300 CD2 TYR A 69 5.393 12.328 3.046 1.00 0.00 C ATOM 301 CE1 TYR A 69 2.965 11.020 3.114 1.00 0.00 C ATOM 302 CE2 TYR A 69 5.272 11.073 2.483 1.00 0.00 C ATOM 303 CZ TYR A 69 4.056 10.422 2.519 1.00 0.00 C ATOM 304 OH TYR A 69 3.932 9.171 1.959 1.00 0.00 O ATOM 0 H TYR A 69 4.253 16.714 4.987 1.00 0.00 H new ATOM 0 HA TYR A 69 4.747 15.429 2.446 1.00 0.00 H new ATOM 0 HB2 TYR A 69 5.470 14.461 4.608 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.804 14.386 5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 69 2.236 12.740 4.140 1.00 0.00 H new ATOM 0 HD2 TYR A 69 6.347 12.834 3.016 1.00 0.00 H new ATOM 0 HE1 TYR A 69 2.014 10.508 3.141 1.00 0.00 H new ATOM 0 HE2 TYR A 69 6.125 10.603 2.017 1.00 0.00 H new ATOM 0 HH TYR A 69 4.793 8.895 1.581 1.00 0.00 H new ATOM 314 N HIS A 70 1.716 15.950 3.516 1.00 0.00 N ATOM 315 CA HIS A 70 0.307 15.877 3.153 1.00 0.00 C ATOM 316 C HIS A 70 -0.104 17.090 2.321 1.00 0.00 C ATOM 317 O HIS A 70 -1.222 17.591 2.447 1.00 0.00 O ATOM 318 CB HIS A 70 -0.562 15.789 4.409 1.00 0.00 C ATOM 319 CG HIS A 70 -0.540 14.439 5.056 1.00 0.00 C ATOM 320 ND1 HIS A 70 -0.146 14.237 6.363 1.00 0.00 N ATOM 321 CD2 HIS A 70 -0.869 13.217 4.572 1.00 0.00 C ATOM 322 CE1 HIS A 70 -0.230 12.950 6.652 1.00 0.00 C ATOM 323 NE2 HIS A 70 -0.667 12.311 5.584 1.00 0.00 N ATOM 0 H HIS A 70 1.912 16.532 4.331 1.00 0.00 H new ATOM 0 HA HIS A 70 0.159 14.979 2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.223 16.534 5.129 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.590 16.042 4.149 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.224 12.997 3.576 1.00 0.00 H new ATOM 0 HE1 HIS A 70 0.017 12.498 7.601 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -0.829 11.306 5.520 1.00 0.00 H new ATOM 331 N ARG A 71 0.805 17.553 1.471 1.00 0.00 N ATOM 332 CA ARG A 71 0.538 18.706 0.619 1.00 0.00 C ATOM 333 C ARG A 71 0.662 18.331 -0.855 1.00 0.00 C ATOM 334 O ARG A 71 -0.331 18.290 -1.581 1.00 0.00 O ATOM 335 CB ARG A 71 1.500 19.847 0.951 1.00 0.00 C ATOM 336 CG ARG A 71 1.059 20.687 2.139 1.00 0.00 C ATOM 337 CD ARG A 71 1.917 21.934 2.289 1.00 0.00 C ATOM 338 NE ARG A 71 1.406 22.828 3.325 1.00 0.00 N ATOM 339 CZ ARG A 71 1.771 24.102 3.452 1.00 0.00 C ATOM 340 NH1 ARG A 71 2.651 24.633 2.611 1.00 0.00 N ATOM 341 NH2 ARG A 71 1.255 24.846 4.420 1.00 0.00 N ATOM 0 H ARG A 71 1.734 17.148 1.353 1.00 0.00 H new ATOM 0 HA ARG A 71 -0.483 19.038 0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.487 19.431 1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.601 20.492 0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.015 20.975 2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.119 20.091 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.939 21.644 2.532 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.954 22.465 1.338 1.00 0.00 H new ATOM 0 HE ARG A 71 0.729 22.454 3.991 1.00 0.00 H new ATOM 0 HH11 ARG A 71 3.050 24.064 1.864 1.00 0.00 H new ATOM 0 HH12 ARG A 71 2.928 25.610 2.712 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.578 24.442 5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 71 1.535 25.822 4.517 1.00 0.00 H new ATOM 355 N ARG A 72 1.888 18.056 -1.290 1.00 0.00 N ATOM 356 CA ARG A 72 2.142 17.684 -2.678 1.00 0.00 C ATOM 357 C ARG A 72 1.331 16.451 -3.066 1.00 0.00 C ATOM 358 O ARG A 72 0.929 16.299 -4.220 1.00 0.00 O ATOM 359 CB ARG A 72 3.636 17.422 -2.895 1.00 0.00 C ATOM 360 CG ARG A 72 4.139 16.151 -2.229 1.00 0.00 C ATOM 361 CD ARG A 72 5.506 16.356 -1.593 1.00 0.00 C ATOM 362 NE ARG A 72 5.914 15.208 -0.789 1.00 0.00 N ATOM 363 CZ ARG A 72 7.173 14.961 -0.432 1.00 0.00 C ATOM 364 NH1 ARG A 72 8.148 15.782 -0.803 1.00 0.00 N ATOM 365 NH2 ARG A 72 7.457 13.893 0.301 1.00 0.00 N ATOM 0 H ARG A 72 2.721 18.084 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 72 1.833 18.514 -3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.833 17.363 -3.965 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.203 18.270 -2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.427 15.832 -1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.197 15.351 -2.967 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.246 16.533 -2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.484 17.248 -0.967 1.00 0.00 H new ATOM 0 HE ARG A 72 5.192 14.556 -0.482 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.935 16.607 -1.364 1.00 0.00 H new ATOM 0 HH12 ARG A 72 9.111 15.588 -0.527 1.00 0.00 H new ATOM 0 HH21 ARG A 72 6.711 13.261 0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 72 8.421 13.704 0.574 1.00 0.00 H new ATOM 379 N HIS A 73 1.095 15.574 -2.096 1.00 0.00 N ATOM 380 CA HIS A 73 0.333 14.355 -2.333 1.00 0.00 C ATOM 381 C HIS A 73 -1.153 14.660 -2.513 1.00 0.00 C ATOM 382 O HIS A 73 -1.894 13.862 -3.082 1.00 0.00 O ATOM 383 CB HIS A 73 0.526 13.373 -1.176 1.00 0.00 C ATOM 384 CG HIS A 73 1.870 12.713 -1.170 1.00 0.00 C ATOM 385 ND1 HIS A 73 2.526 12.327 -2.320 1.00 0.00 N ATOM 386 CD2 HIS A 73 2.684 12.370 -0.142 1.00 0.00 C ATOM 387 CE1 HIS A 73 3.682 11.775 -2.002 1.00 0.00 C ATOM 388 NE2 HIS A 73 3.803 11.790 -0.687 1.00 0.00 N ATOM 0 H HIS A 73 1.422 15.686 -1.136 1.00 0.00 H new ATOM 0 HA HIS A 73 0.704 13.902 -3.252 1.00 0.00 H new ATOM 0 HB2 HIS A 73 0.386 13.902 -0.234 1.00 0.00 H new ATOM 0 HB3 HIS A 73 -0.246 12.606 -1.229 1.00 0.00 H new ATOM 0 HD2 HIS A 73 2.489 12.524 0.909 1.00 0.00 H new ATOM 0 HE1 HIS A 73 4.406 11.379 -2.699 1.00 0.00 H new ATOM 0 HE2 HIS A 73 4.599 11.429 -0.161 1.00 0.00 H new ATOM 396 N LYS A 74 -1.580 15.821 -2.022 1.00 0.00 N ATOM 397 CA LYS A 74 -2.977 16.228 -2.129 1.00 0.00 C ATOM 398 C LYS A 74 -3.886 15.245 -1.395 1.00 0.00 C ATOM 399 O LYS A 74 -4.913 14.822 -1.925 1.00 0.00 O ATOM 400 CB LYS A 74 -3.391 16.331 -3.599 1.00 0.00 C ATOM 401 CG LYS A 74 -2.831 17.555 -4.304 1.00 0.00 C ATOM 402 CD LYS A 74 -3.542 17.811 -5.623 1.00 0.00 C ATOM 403 CE LYS A 74 -2.850 18.901 -6.426 1.00 0.00 C ATOM 404 NZ LYS A 74 -3.828 19.779 -7.127 1.00 0.00 N ATOM 0 H LYS A 74 -0.979 16.495 -1.547 1.00 0.00 H new ATOM 0 HA LYS A 74 -3.082 17.208 -1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -3.059 15.436 -4.125 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -4.479 16.352 -3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -2.934 18.427 -3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.765 17.416 -4.485 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.571 16.891 -6.206 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -4.575 18.100 -5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -2.231 19.504 -5.762 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -2.182 18.445 -7.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -3.317 20.509 -7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -4.402 19.208 -7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -4.449 20.234 -6.428 1.00 0.00 H new ATOM 418 N VAL A 75 -3.501 14.890 -0.175 1.00 0.00 N ATOM 419 CA VAL A 75 -4.282 13.959 0.631 1.00 0.00 C ATOM 420 C VAL A 75 -4.177 14.298 2.116 1.00 0.00 C ATOM 421 O VAL A 75 -3.127 14.730 2.592 1.00 0.00 O ATOM 422 CB VAL A 75 -3.822 12.504 0.409 1.00 0.00 C ATOM 423 CG1 VAL A 75 -2.368 12.331 0.824 1.00 0.00 C ATOM 424 CG2 VAL A 75 -4.720 11.538 1.168 1.00 0.00 C ATOM 0 H VAL A 75 -2.653 15.232 0.278 1.00 0.00 H new ATOM 0 HA VAL A 75 -5.320 14.055 0.314 1.00 0.00 H new ATOM 0 HB VAL A 75 -3.900 12.277 -0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.063 11.298 0.659 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -1.739 12.994 0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.259 12.578 1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -4.380 10.516 0.999 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -4.678 11.763 2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -5.746 11.642 0.815 1.00 0.00 H new ATOM 434 N CYS A 76 -5.273 14.100 2.841 1.00 0.00 N ATOM 435 CA CYS A 76 -5.307 14.383 4.271 1.00 0.00 C ATOM 436 C CYS A 76 -4.684 13.244 5.069 1.00 0.00 C ATOM 437 O CYS A 76 -4.634 12.104 4.607 1.00 0.00 O ATOM 438 CB CYS A 76 -6.747 14.611 4.732 1.00 0.00 C ATOM 439 SG CYS A 76 -7.669 15.788 3.718 1.00 0.00 S ATOM 0 H CYS A 76 -6.150 13.744 2.461 1.00 0.00 H new ATOM 0 HA CYS A 76 -4.725 15.288 4.449 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.273 13.656 4.730 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -6.735 14.967 5.762 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.950 15.245 2.571 1.00 0.00 H new ATOM 444 N GLU A 77 -4.214 13.559 6.273 1.00 0.00 N ATOM 445 CA GLU A 77 -3.601 12.557 7.137 1.00 0.00 C ATOM 446 C GLU A 77 -4.603 11.465 7.487 1.00 0.00 C ATOM 447 O GLU A 77 -4.267 10.281 7.506 1.00 0.00 O ATOM 448 CB GLU A 77 -3.072 13.211 8.415 1.00 0.00 C ATOM 449 CG GLU A 77 -2.299 12.256 9.311 1.00 0.00 C ATOM 450 CD GLU A 77 -3.161 11.660 10.407 1.00 0.00 C ATOM 451 OE1 GLU A 77 -3.711 12.436 11.218 1.00 0.00 O ATOM 452 OE2 GLU A 77 -3.287 10.418 10.455 1.00 0.00 O ATOM 0 H GLU A 77 -4.246 14.498 6.671 1.00 0.00 H new ATOM 0 HA GLU A 77 -2.768 12.105 6.599 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -2.426 14.047 8.145 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -3.910 13.624 8.976 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -1.881 11.452 8.705 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -1.459 12.785 9.761 1.00 0.00 H new ATOM 459 N VAL A 78 -5.840 11.871 7.758 1.00 0.00 N ATOM 460 CA VAL A 78 -6.897 10.929 8.102 1.00 0.00 C ATOM 461 C VAL A 78 -7.294 10.090 6.891 1.00 0.00 C ATOM 462 O VAL A 78 -7.702 8.938 7.028 1.00 0.00 O ATOM 463 CB VAL A 78 -8.145 11.655 8.640 1.00 0.00 C ATOM 464 CG1 VAL A 78 -9.178 10.656 9.136 1.00 0.00 C ATOM 465 CG2 VAL A 78 -7.762 12.629 9.746 1.00 0.00 C ATOM 0 H VAL A 78 -6.134 12.848 7.746 1.00 0.00 H new ATOM 0 HA VAL A 78 -6.502 10.278 8.882 1.00 0.00 H new ATOM 0 HB VAL A 78 -8.589 12.223 7.822 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -10.050 11.191 9.511 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -9.477 10.004 8.315 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -8.748 10.056 9.938 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -8.656 13.132 10.113 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -7.291 12.084 10.564 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -7.065 13.369 9.354 1.00 0.00 H new ATOM 475 N HIS A 79 -7.172 10.681 5.707 1.00 0.00 N ATOM 476 CA HIS A 79 -7.518 9.993 4.469 1.00 0.00 C ATOM 477 C HIS A 79 -6.362 9.121 3.987 1.00 0.00 C ATOM 478 O HIS A 79 -6.573 8.095 3.340 1.00 0.00 O ATOM 479 CB HIS A 79 -7.894 11.007 3.387 1.00 0.00 C ATOM 480 CG HIS A 79 -9.348 11.366 3.387 1.00 0.00 C ATOM 481 ND1 HIS A 79 -9.817 12.623 3.063 1.00 0.00 N ATOM 482 CD2 HIS A 79 -10.443 10.621 3.673 1.00 0.00 C ATOM 483 CE1 HIS A 79 -11.135 12.635 3.151 1.00 0.00 C ATOM 484 NE2 HIS A 79 -11.539 11.434 3.519 1.00 0.00 N ATOM 0 H HIS A 79 -6.836 11.635 5.579 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.374 9.349 4.668 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.304 11.913 3.528 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -7.628 10.601 2.411 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -10.452 9.582 3.967 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -11.773 13.484 2.955 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -12.509 11.155 3.665 1.00 0.00 H new ATOM 491 N ALA A 80 -5.140 9.536 4.306 1.00 0.00 N ATOM 492 CA ALA A 80 -3.952 8.791 3.905 1.00 0.00 C ATOM 493 C ALA A 80 -3.554 7.756 4.956 1.00 0.00 C ATOM 494 O ALA A 80 -2.474 7.169 4.880 1.00 0.00 O ATOM 495 CB ALA A 80 -2.798 9.747 3.642 1.00 0.00 C ATOM 0 H ALA A 80 -4.947 10.383 4.840 1.00 0.00 H new ATOM 0 HA ALA A 80 -4.190 8.254 2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.916 9.180 3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -3.072 10.438 2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -2.577 10.309 4.549 1.00 0.00 H new ATOM 501 N LYS A 81 -4.428 7.532 5.935 1.00 0.00 N ATOM 502 CA LYS A 81 -4.155 6.563 6.993 1.00 0.00 C ATOM 503 C LYS A 81 -5.449 5.950 7.520 1.00 0.00 C ATOM 504 O LYS A 81 -5.529 5.550 8.682 1.00 0.00 O ATOM 505 CB LYS A 81 -3.394 7.232 8.140 1.00 0.00 C ATOM 506 CG LYS A 81 -1.890 7.284 7.924 1.00 0.00 C ATOM 507 CD LYS A 81 -1.220 8.236 8.903 1.00 0.00 C ATOM 508 CE LYS A 81 -1.131 7.633 10.296 1.00 0.00 C ATOM 509 NZ LYS A 81 0.201 7.872 10.919 1.00 0.00 N ATOM 0 H LYS A 81 -5.327 8.006 6.017 1.00 0.00 H new ATOM 0 HA LYS A 81 -3.542 5.767 6.571 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -3.769 8.247 8.271 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -3.601 6.694 9.065 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -1.470 6.285 8.040 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -1.679 7.602 6.903 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -0.219 8.481 8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -1.780 9.170 8.945 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.910 8.061 10.928 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -1.319 6.561 10.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 0.222 7.446 11.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 0.942 7.442 10.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 0.370 8.895 10.995 1.00 0.00 H new ATOM 523 N ALA A 82 -6.460 5.877 6.659 1.00 0.00 N ATOM 524 CA ALA A 82 -7.747 5.310 7.041 1.00 0.00 C ATOM 525 C ALA A 82 -7.788 3.811 6.773 1.00 0.00 C ATOM 526 O ALA A 82 -6.829 3.236 6.258 1.00 0.00 O ATOM 527 CB ALA A 82 -8.873 6.014 6.298 1.00 0.00 C ATOM 0 H ALA A 82 -6.412 6.203 5.694 1.00 0.00 H new ATOM 0 HA ALA A 82 -7.881 5.463 8.112 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -9.829 5.581 6.592 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -8.864 7.076 6.545 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -8.734 5.890 5.224 1.00 0.00 H new ATOM 533 N SER A 83 -8.905 3.182 7.122 1.00 0.00 N ATOM 534 CA SER A 83 -9.073 1.747 6.918 1.00 0.00 C ATOM 535 C SER A 83 -9.869 1.470 5.646 1.00 0.00 C ATOM 536 O SER A 83 -9.663 0.452 4.984 1.00 0.00 O ATOM 537 CB SER A 83 -9.774 1.118 8.123 1.00 0.00 C ATOM 538 OG SER A 83 -9.214 -0.146 8.437 1.00 0.00 O ATOM 0 H SER A 83 -9.709 3.644 7.548 1.00 0.00 H new ATOM 0 HA SER A 83 -8.084 1.300 6.810 1.00 0.00 H new ATOM 0 HB2 SER A 83 -9.689 1.781 8.984 1.00 0.00 H new ATOM 0 HB3 SER A 83 -10.837 1.006 7.911 1.00 0.00 H new ATOM 0 HG SER A 83 -9.678 -0.526 9.212 1.00 0.00 H new ATOM 544 N SER A 84 -10.776 2.381 5.311 1.00 0.00 N ATOM 545 CA SER A 84 -11.603 2.236 4.120 1.00 0.00 C ATOM 546 C SER A 84 -12.311 3.545 3.787 1.00 0.00 C ATOM 547 O SER A 84 -13.392 3.827 4.306 1.00 0.00 O ATOM 548 CB SER A 84 -12.632 1.122 4.320 1.00 0.00 C ATOM 549 OG SER A 84 -13.548 1.453 5.349 1.00 0.00 O ATOM 0 H SER A 84 -10.957 3.229 5.849 1.00 0.00 H new ATOM 0 HA SER A 84 -10.952 1.974 3.286 1.00 0.00 H new ATOM 0 HB2 SER A 84 -13.172 0.950 3.389 1.00 0.00 H new ATOM 0 HB3 SER A 84 -12.122 0.191 4.569 1.00 0.00 H new ATOM 0 HG SER A 84 -13.736 2.414 5.323 1.00 0.00 H new ATOM 555 N VAL A 85 -11.695 4.341 2.921 1.00 0.00 N ATOM 556 CA VAL A 85 -12.267 5.621 2.519 1.00 0.00 C ATOM 557 C VAL A 85 -13.348 5.431 1.460 1.00 0.00 C ATOM 558 O VAL A 85 -13.373 4.418 0.760 1.00 0.00 O ATOM 559 CB VAL A 85 -11.189 6.576 1.969 1.00 0.00 C ATOM 560 CG1 VAL A 85 -11.726 7.996 1.882 1.00 0.00 C ATOM 561 CG2 VAL A 85 -9.935 6.526 2.831 1.00 0.00 C ATOM 0 H VAL A 85 -10.800 4.123 2.484 1.00 0.00 H new ATOM 0 HA VAL A 85 -12.708 6.062 3.413 1.00 0.00 H new ATOM 0 HB VAL A 85 -10.923 6.249 0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -10.950 8.655 1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -12.590 8.018 1.217 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.023 8.334 2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -9.187 7.207 2.425 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -10.182 6.824 3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -9.537 5.511 2.836 1.00 0.00 H new ATOM 571 N PHE A 86 -14.239 6.409 1.348 1.00 0.00 N ATOM 572 CA PHE A 86 -15.322 6.349 0.375 1.00 0.00 C ATOM 573 C PHE A 86 -14.934 7.057 -0.918 1.00 0.00 C ATOM 574 O PHE A 86 -14.510 8.214 -0.902 1.00 0.00 O ATOM 575 CB PHE A 86 -16.592 6.979 0.954 1.00 0.00 C ATOM 576 CG PHE A 86 -17.852 6.268 0.551 1.00 0.00 C ATOM 577 CD1 PHE A 86 -17.984 4.902 0.742 1.00 0.00 C ATOM 578 CD2 PHE A 86 -18.903 6.965 -0.021 1.00 0.00 C ATOM 579 CE1 PHE A 86 -19.143 4.246 0.372 1.00 0.00 C ATOM 580 CE2 PHE A 86 -20.065 6.314 -0.393 1.00 0.00 C ATOM 581 CZ PHE A 86 -20.185 4.952 -0.195 1.00 0.00 C ATOM 0 H PHE A 86 -14.232 7.254 1.920 1.00 0.00 H new ATOM 0 HA PHE A 86 -15.515 5.300 0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -16.521 6.987 2.042 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -16.652 8.018 0.631 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -17.172 4.344 1.185 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -18.814 8.030 -0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -19.233 3.181 0.527 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -20.877 6.869 -0.838 1.00 0.00 H new ATOM 0 HZ PHE A 86 -21.092 4.441 -0.483 1.00 0.00 H new ATOM 591 N LEU A 87 -15.081 6.356 -2.037 1.00 0.00 N ATOM 592 CA LEU A 87 -14.745 6.917 -3.341 1.00 0.00 C ATOM 593 C LEU A 87 -15.715 6.419 -4.410 1.00 0.00 C ATOM 594 O LEU A 87 -15.716 5.238 -4.759 1.00 0.00 O ATOM 595 CB LEU A 87 -13.308 6.556 -3.724 1.00 0.00 C ATOM 596 CG LEU A 87 -12.287 7.681 -3.535 1.00 0.00 C ATOM 597 CD1 LEU A 87 -11.453 7.444 -2.285 1.00 0.00 C ATOM 598 CD2 LEU A 87 -11.389 7.802 -4.760 1.00 0.00 C ATOM 0 H LEU A 87 -15.431 5.398 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 87 -14.829 8.002 -3.276 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -12.994 5.697 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -13.294 6.244 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 87 -12.831 8.618 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 87 -10.733 8.254 -2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -12.106 7.410 -1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -10.921 6.497 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -10.670 8.607 -4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -10.856 6.864 -4.914 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -11.998 8.022 -5.637 1.00 0.00 H new ATOM 610 N SER A 88 -16.536 7.327 -4.927 1.00 0.00 N ATOM 611 CA SER A 88 -17.509 6.981 -5.957 1.00 0.00 C ATOM 612 C SER A 88 -18.486 5.922 -5.455 1.00 0.00 C ATOM 613 O SER A 88 -19.087 5.195 -6.246 1.00 0.00 O ATOM 614 CB SER A 88 -16.795 6.479 -7.213 1.00 0.00 C ATOM 615 OG SER A 88 -17.430 6.955 -8.385 1.00 0.00 O ATOM 0 H SER A 88 -16.547 8.308 -4.650 1.00 0.00 H new ATOM 0 HA SER A 88 -18.074 7.880 -6.202 1.00 0.00 H new ATOM 0 HB2 SER A 88 -15.756 6.807 -7.200 1.00 0.00 H new ATOM 0 HB3 SER A 88 -16.785 5.389 -7.218 1.00 0.00 H new ATOM 0 HG SER A 88 -16.954 6.621 -9.174 1.00 0.00 H new ATOM 621 N GLY A 89 -18.644 5.839 -4.137 1.00 0.00 N ATOM 622 CA GLY A 89 -19.551 4.866 -3.558 1.00 0.00 C ATOM 623 C GLY A 89 -18.853 3.579 -3.161 1.00 0.00 C ATOM 624 O GLY A 89 -19.213 2.952 -2.166 1.00 0.00 O ATOM 0 H GLY A 89 -18.160 6.429 -3.460 1.00 0.00 H new ATOM 0 HA2 GLY A 89 -20.031 5.300 -2.681 1.00 0.00 H new ATOM 0 HA3 GLY A 89 -20.341 4.640 -4.274 1.00 0.00 H new ATOM 628 N LEU A 90 -17.853 3.183 -3.943 1.00 0.00 N ATOM 629 CA LEU A 90 -17.106 1.963 -3.668 1.00 0.00 C ATOM 630 C LEU A 90 -16.063 2.197 -2.579 1.00 0.00 C ATOM 631 O LEU A 90 -15.626 3.325 -2.355 1.00 0.00 O ATOM 632 CB LEU A 90 -16.426 1.462 -4.944 1.00 0.00 C ATOM 633 CG LEU A 90 -16.155 -0.042 -4.984 1.00 0.00 C ATOM 634 CD1 LEU A 90 -17.422 -0.804 -5.346 1.00 0.00 C ATOM 635 CD2 LEU A 90 -15.040 -0.356 -5.969 1.00 0.00 C ATOM 0 H LEU A 90 -17.542 3.690 -4.772 1.00 0.00 H new ATOM 0 HA LEU A 90 -17.807 1.207 -3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -17.050 1.726 -5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -15.480 1.990 -5.065 1.00 0.00 H new ATOM 0 HG LEU A 90 -15.836 -0.361 -3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -17.210 -1.873 -5.370 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -18.192 -0.604 -4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -17.773 -0.482 -6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -14.860 -1.431 -5.985 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -15.330 -0.022 -6.965 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -14.129 0.160 -5.664 1.00 0.00 H new ATOM 647 N ASN A 91 -15.668 1.121 -1.904 1.00 0.00 N ATOM 648 CA ASN A 91 -14.675 1.209 -0.839 1.00 0.00 C ATOM 649 C ASN A 91 -13.267 1.277 -1.414 1.00 0.00 C ATOM 650 O ASN A 91 -12.914 0.510 -2.310 1.00 0.00 O ATOM 651 CB ASN A 91 -14.799 0.009 0.102 1.00 0.00 C ATOM 652 CG ASN A 91 -16.223 -0.219 0.565 1.00 0.00 C ATOM 653 OD1 ASN A 91 -16.812 0.625 1.242 1.00 0.00 O ATOM 654 ND2 ASN A 91 -16.787 -1.366 0.203 1.00 0.00 N ATOM 0 H ASN A 91 -16.020 0.179 -2.076 1.00 0.00 H new ATOM 0 HA ASN A 91 -14.861 2.123 -0.276 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -14.437 -0.885 -0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -14.158 0.164 0.970 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -17.744 -1.575 0.486 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -16.263 -2.037 -0.358 1.00 0.00 H new ATOM 661 N GLN A 92 -12.465 2.203 -0.898 1.00 0.00 N ATOM 662 CA GLN A 92 -11.094 2.373 -1.364 1.00 0.00 C ATOM 663 C GLN A 92 -10.134 2.533 -0.189 1.00 0.00 C ATOM 664 O GLN A 92 -10.553 2.583 0.967 1.00 0.00 O ATOM 665 CB GLN A 92 -10.997 3.586 -2.290 1.00 0.00 C ATOM 666 CG GLN A 92 -10.345 3.279 -3.629 1.00 0.00 C ATOM 667 CD GLN A 92 -10.119 4.524 -4.466 1.00 0.00 C ATOM 668 OE1 GLN A 92 -9.355 5.410 -4.087 1.00 0.00 O ATOM 669 NE2 GLN A 92 -10.788 4.595 -5.611 1.00 0.00 N ATOM 0 H GLN A 92 -12.741 2.847 -0.157 1.00 0.00 H new ATOM 0 HA GLN A 92 -10.810 1.478 -1.918 1.00 0.00 H new ATOM 0 HB2 GLN A 92 -11.998 3.980 -2.465 1.00 0.00 H new ATOM 0 HB3 GLN A 92 -10.428 4.370 -1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 92 -9.390 2.782 -3.459 1.00 0.00 H new ATOM 0 HG3 GLN A 92 -10.973 2.582 -4.184 1.00 0.00 H new ATOM 0 HE21 GLN A 92 -11.411 3.836 -5.885 1.00 0.00 H new ATOM 0 HE22 GLN A 92 -10.678 5.409 -6.216 1.00 0.00 H new ATOM 678 N ARG A 93 -8.843 2.614 -0.496 1.00 0.00 N ATOM 679 CA ARG A 93 -7.821 2.768 0.533 1.00 0.00 C ATOM 680 C ARG A 93 -6.530 3.323 -0.063 1.00 0.00 C ATOM 681 O ARG A 93 -6.322 3.270 -1.276 1.00 0.00 O ATOM 682 CB ARG A 93 -7.550 1.426 1.218 1.00 0.00 C ATOM 683 CG ARG A 93 -8.075 1.354 2.642 1.00 0.00 C ATOM 684 CD ARG A 93 -7.071 1.917 3.634 1.00 0.00 C ATOM 685 NE ARG A 93 -5.801 1.194 3.598 1.00 0.00 N ATOM 686 CZ ARG A 93 -4.657 1.681 4.074 1.00 0.00 C ATOM 687 NH1 ARG A 93 -4.618 2.888 4.625 1.00 0.00 N ATOM 688 NH2 ARG A 93 -3.550 0.957 4.000 1.00 0.00 N ATOM 0 H ARG A 93 -8.480 2.576 -1.449 1.00 0.00 H new ATOM 0 HA ARG A 93 -8.190 3.476 1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 93 -8.006 0.629 0.631 1.00 0.00 H new ATOM 0 HB3 ARG A 93 -6.476 1.242 1.226 1.00 0.00 H new ATOM 0 HG2 ARG A 93 -9.010 1.909 2.715 1.00 0.00 H new ATOM 0 HG3 ARG A 93 -8.298 0.318 2.897 1.00 0.00 H new ATOM 0 HD2 ARG A 93 -6.895 2.970 3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 93 -7.488 1.867 4.640 1.00 0.00 H new ATOM 0 HE ARG A 93 -5.791 0.262 3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 93 -5.468 3.449 4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 93 -3.738 3.255 4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 93 -3.575 0.028 3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 93 -2.673 1.328 4.364 1.00 0.00 H new ATOM 702 N PHE A 94 -5.667 3.851 0.798 1.00 0.00 N ATOM 703 CA PHE A 94 -4.397 4.416 0.356 1.00 0.00 C ATOM 704 C PHE A 94 -3.301 3.354 0.351 1.00 0.00 C ATOM 705 O PHE A 94 -3.239 2.509 1.244 1.00 0.00 O ATOM 706 CB PHE A 94 -3.991 5.581 1.261 1.00 0.00 C ATOM 707 CG PHE A 94 -2.848 6.392 0.721 1.00 0.00 C ATOM 708 CD1 PHE A 94 -2.967 7.060 -0.487 1.00 0.00 C ATOM 709 CD2 PHE A 94 -1.656 6.486 1.421 1.00 0.00 C ATOM 710 CE1 PHE A 94 -1.917 7.809 -0.987 1.00 0.00 C ATOM 711 CE2 PHE A 94 -0.604 7.234 0.926 1.00 0.00 C ATOM 712 CZ PHE A 94 -0.734 7.895 -0.279 1.00 0.00 C ATOM 0 H PHE A 94 -5.823 3.900 1.805 1.00 0.00 H new ATOM 0 HA PHE A 94 -4.526 4.784 -0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 94 -4.852 6.234 1.407 1.00 0.00 H new ATOM 0 HB3 PHE A 94 -3.717 5.190 2.241 1.00 0.00 H new ATOM 0 HD1 PHE A 94 -3.890 6.995 -1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 94 -1.548 5.969 2.363 1.00 0.00 H new ATOM 0 HE1 PHE A 94 -2.022 8.326 -1.930 1.00 0.00 H new ATOM 0 HE2 PHE A 94 0.319 7.301 1.482 1.00 0.00 H new ATOM 0 HZ PHE A 94 0.088 8.478 -0.667 1.00 0.00 H new ATOM 722 N CYS A 95 -2.440 3.404 -0.659 1.00 0.00 N ATOM 723 CA CYS A 95 -1.345 2.447 -0.781 1.00 0.00 C ATOM 724 C CYS A 95 0.005 3.146 -0.671 1.00 0.00 C ATOM 725 O CYS A 95 0.482 3.749 -1.632 1.00 0.00 O ATOM 726 CB CYS A 95 -1.440 1.697 -2.112 1.00 0.00 C ATOM 727 SG CYS A 95 -0.081 0.539 -2.410 1.00 0.00 S ATOM 0 H CYS A 95 -2.479 4.097 -1.406 1.00 0.00 H new ATOM 0 HA CYS A 95 -1.429 1.731 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.382 1.149 -2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.468 2.423 -2.924 1.00 0.00 H new ATOM 0 HG CYS A 95 -0.471 -0.384 -3.239 1.00 0.00 H new ATOM 732 N GLN A 96 0.618 3.059 0.505 1.00 0.00 N ATOM 733 CA GLN A 96 1.915 3.682 0.738 1.00 0.00 C ATOM 734 C GLN A 96 2.971 3.104 -0.202 1.00 0.00 C ATOM 735 O GLN A 96 3.959 3.765 -0.521 1.00 0.00 O ATOM 736 CB GLN A 96 2.345 3.484 2.194 1.00 0.00 C ATOM 737 CG GLN A 96 2.105 4.703 3.069 1.00 0.00 C ATOM 738 CD GLN A 96 3.327 5.595 3.171 1.00 0.00 C ATOM 739 OE1 GLN A 96 3.778 5.926 4.267 1.00 0.00 O ATOM 740 NE2 GLN A 96 3.869 5.991 2.025 1.00 0.00 N ATOM 0 H GLN A 96 0.237 2.563 1.311 1.00 0.00 H new ATOM 0 HA GLN A 96 1.821 4.749 0.537 1.00 0.00 H new ATOM 0 HB2 GLN A 96 1.804 2.635 2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 96 3.405 3.231 2.220 1.00 0.00 H new ATOM 0 HG2 GLN A 96 1.272 5.278 2.664 1.00 0.00 H new ATOM 0 HG3 GLN A 96 1.812 4.378 4.067 1.00 0.00 H new ATOM 0 HE21 GLN A 96 3.462 5.693 1.138 1.00 0.00 H new ATOM 0 HE22 GLN A 96 4.692 6.594 2.031 1.00 0.00 H new ATOM 749 N GLN A 97 2.755 1.867 -0.641 1.00 0.00 N ATOM 750 CA GLN A 97 3.688 1.201 -1.544 1.00 0.00 C ATOM 751 C GLN A 97 3.888 2.013 -2.822 1.00 0.00 C ATOM 752 O GLN A 97 5.019 2.237 -3.256 1.00 0.00 O ATOM 753 CB GLN A 97 3.187 -0.204 -1.885 1.00 0.00 C ATOM 754 CG GLN A 97 4.131 -1.310 -1.445 1.00 0.00 C ATOM 755 CD GLN A 97 4.916 -1.900 -2.599 1.00 0.00 C ATOM 756 OE1 GLN A 97 6.147 -1.919 -2.583 1.00 0.00 O ATOM 757 NE2 GLN A 97 4.207 -2.387 -3.611 1.00 0.00 N ATOM 0 H GLN A 97 1.942 1.306 -0.386 1.00 0.00 H new ATOM 0 HA GLN A 97 4.650 1.121 -1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.216 -0.358 -1.415 1.00 0.00 H new ATOM 0 HB3 GLN A 97 3.035 -0.275 -2.962 1.00 0.00 H new ATOM 0 HG2 GLN A 97 4.825 -0.916 -0.702 1.00 0.00 H new ATOM 0 HG3 GLN A 97 3.558 -2.100 -0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 97 3.188 -2.351 -3.584 1.00 0.00 H new ATOM 0 HE22 GLN A 97 4.682 -2.797 -4.416 1.00 0.00 H new ATOM 766 N CYS A 98 2.785 2.450 -3.420 1.00 0.00 N ATOM 767 CA CYS A 98 2.843 3.236 -4.649 1.00 0.00 C ATOM 768 C CYS A 98 2.282 4.640 -4.433 1.00 0.00 C ATOM 769 O CYS A 98 1.988 5.353 -5.391 1.00 0.00 O ATOM 770 CB CYS A 98 2.066 2.540 -5.772 1.00 0.00 C ATOM 771 SG CYS A 98 2.169 0.734 -5.747 1.00 0.00 S ATOM 0 H CYS A 98 1.841 2.274 -3.075 1.00 0.00 H new ATOM 0 HA CYS A 98 3.891 3.320 -4.936 1.00 0.00 H new ATOM 0 HB2 CYS A 98 1.018 2.833 -5.707 1.00 0.00 H new ATOM 0 HB3 CYS A 98 2.438 2.899 -6.731 1.00 0.00 H new ATOM 0 HG CYS A 98 1.478 0.246 -6.734 1.00 0.00 H new ATOM 776 N SER A 99 2.125 5.034 -3.170 1.00 0.00 N ATOM 777 CA SER A 99 1.593 6.355 -2.836 1.00 0.00 C ATOM 778 C SER A 99 0.344 6.684 -3.656 1.00 0.00 C ATOM 779 O SER A 99 0.008 7.853 -3.841 1.00 0.00 O ATOM 780 CB SER A 99 2.661 7.426 -3.064 1.00 0.00 C ATOM 781 OG SER A 99 2.471 8.529 -2.196 1.00 0.00 O ATOM 0 H SER A 99 2.358 4.458 -2.361 1.00 0.00 H new ATOM 0 HA SER A 99 1.310 6.341 -1.783 1.00 0.00 H new ATOM 0 HB2 SER A 99 3.650 6.998 -2.902 1.00 0.00 H new ATOM 0 HB3 SER A 99 2.626 7.764 -4.100 1.00 0.00 H new ATOM 0 HG SER A 99 3.250 9.122 -2.246 1.00 0.00 H new ATOM 787 N ARG A 100 -0.338 5.651 -4.142 1.00 0.00 N ATOM 788 CA ARG A 100 -1.546 5.841 -4.938 1.00 0.00 C ATOM 789 C ARG A 100 -2.781 5.381 -4.173 1.00 0.00 C ATOM 790 O ARG A 100 -2.699 5.018 -2.999 1.00 0.00 O ATOM 791 CB ARG A 100 -1.440 5.072 -6.258 1.00 0.00 C ATOM 792 CG ARG A 100 -0.177 5.386 -7.047 1.00 0.00 C ATOM 793 CD ARG A 100 -0.489 5.714 -8.499 1.00 0.00 C ATOM 794 NE ARG A 100 -0.180 4.598 -9.391 1.00 0.00 N ATOM 795 CZ ARG A 100 1.046 4.311 -9.822 1.00 0.00 C ATOM 796 NH1 ARG A 100 2.080 5.051 -9.446 1.00 0.00 N ATOM 797 NH2 ARG A 100 1.237 3.279 -10.634 1.00 0.00 N ATOM 0 H ARG A 100 -0.075 4.676 -3.999 1.00 0.00 H new ATOM 0 HA ARG A 100 -1.645 6.906 -5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -1.471 4.003 -6.049 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -2.310 5.302 -6.874 1.00 0.00 H new ATOM 0 HG2 ARG A 100 0.340 6.228 -6.587 1.00 0.00 H new ATOM 0 HG3 ARG A 100 0.501 4.533 -7.004 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -1.544 5.973 -8.594 1.00 0.00 H new ATOM 0 HD3 ARG A 100 0.083 6.591 -8.804 1.00 0.00 H new ATOM 0 HE ARG A 100 -0.949 4.004 -9.701 1.00 0.00 H new ATOM 0 HH11 ARG A 100 1.938 5.846 -8.823 1.00 0.00 H new ATOM 0 HH12 ARG A 100 3.017 4.825 -9.780 1.00 0.00 H new ATOM 0 HH21 ARG A 100 0.445 2.707 -10.927 1.00 0.00 H new ATOM 0 HH22 ARG A 100 2.176 3.058 -10.965 1.00 0.00 H new ATOM 811 N PHE A 101 -3.926 5.396 -4.847 1.00 0.00 N ATOM 812 CA PHE A 101 -5.182 4.979 -4.235 1.00 0.00 C ATOM 813 C PHE A 101 -5.744 3.749 -4.943 1.00 0.00 C ATOM 814 O PHE A 101 -6.262 3.844 -6.054 1.00 0.00 O ATOM 815 CB PHE A 101 -6.200 6.120 -4.282 1.00 0.00 C ATOM 816 CG PHE A 101 -6.287 6.901 -3.001 1.00 0.00 C ATOM 817 CD1 PHE A 101 -7.156 6.512 -1.995 1.00 0.00 C ATOM 818 CD2 PHE A 101 -5.499 8.024 -2.804 1.00 0.00 C ATOM 819 CE1 PHE A 101 -7.238 7.228 -0.815 1.00 0.00 C ATOM 820 CE2 PHE A 101 -5.576 8.744 -1.626 1.00 0.00 C ATOM 821 CZ PHE A 101 -6.446 8.345 -0.632 1.00 0.00 C ATOM 0 H PHE A 101 -4.010 5.693 -5.819 1.00 0.00 H new ATOM 0 HA PHE A 101 -4.986 4.722 -3.194 1.00 0.00 H new ATOM 0 HB2 PHE A 101 -5.936 6.798 -5.094 1.00 0.00 H new ATOM 0 HB3 PHE A 101 -7.183 5.710 -4.515 1.00 0.00 H new ATOM 0 HD1 PHE A 101 -7.777 5.639 -2.134 1.00 0.00 H new ATOM 0 HD2 PHE A 101 -4.817 8.340 -3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 101 -7.920 6.915 -0.038 1.00 0.00 H new ATOM 0 HE2 PHE A 101 -4.956 9.617 -1.484 1.00 0.00 H new ATOM 0 HZ PHE A 101 -6.508 8.906 0.289 1.00 0.00 H new ATOM 831 N HIS A 102 -5.635 2.596 -4.290 1.00 0.00 N ATOM 832 CA HIS A 102 -6.131 1.348 -4.859 1.00 0.00 C ATOM 833 C HIS A 102 -7.427 0.916 -4.184 1.00 0.00 C ATOM 834 O HIS A 102 -7.732 1.342 -3.070 1.00 0.00 O ATOM 835 CB HIS A 102 -5.074 0.250 -4.723 1.00 0.00 C ATOM 836 CG HIS A 102 -3.736 0.643 -5.270 1.00 0.00 C ATOM 837 ND1 HIS A 102 -3.582 1.559 -6.290 1.00 0.00 N ATOM 838 CD2 HIS A 102 -2.485 0.243 -4.934 1.00 0.00 C ATOM 839 CE1 HIS A 102 -2.296 1.707 -6.558 1.00 0.00 C ATOM 840 NE2 HIS A 102 -1.611 0.920 -5.749 1.00 0.00 N ATOM 0 H HIS A 102 -5.209 2.500 -3.368 1.00 0.00 H new ATOM 0 HA HIS A 102 -6.338 1.515 -5.916 1.00 0.00 H new ATOM 0 HB2 HIS A 102 -4.966 -0.012 -3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 102 -5.421 -0.645 -5.240 1.00 0.00 H new ATOM 0 HD2 HIS A 102 -2.225 -0.474 -4.169 1.00 0.00 H new ATOM 0 HE1 HIS A 102 -1.877 2.360 -7.310 1.00 0.00 H new ATOM 0 HE2 HIS A 102 -0.595 0.829 -5.732 1.00 0.00 H new ATOM 848 N ASP A 103 -8.190 0.071 -4.870 1.00 0.00 N ATOM 849 CA ASP A 103 -9.460 -0.419 -4.342 1.00 0.00 C ATOM 850 C ASP A 103 -9.273 -1.082 -2.980 1.00 0.00 C ATOM 851 O ASP A 103 -8.161 -1.454 -2.608 1.00 0.00 O ATOM 852 CB ASP A 103 -10.091 -1.412 -5.320 1.00 0.00 C ATOM 853 CG ASP A 103 -11.498 -1.806 -4.915 1.00 0.00 C ATOM 854 OD1 ASP A 103 -12.312 -0.901 -4.634 1.00 0.00 O ATOM 855 OD2 ASP A 103 -11.788 -3.021 -4.883 1.00 0.00 O ATOM 0 H ASP A 103 -7.951 -0.289 -5.794 1.00 0.00 H new ATOM 0 HA ASP A 103 -10.124 0.437 -4.218 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -10.112 -0.972 -6.317 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -9.469 -2.305 -5.379 1.00 0.00 H new ATOM 860 N LEU A 104 -10.371 -1.226 -2.245 1.00 0.00 N ATOM 861 CA LEU A 104 -10.332 -1.846 -0.924 1.00 0.00 C ATOM 862 C LEU A 104 -10.049 -3.341 -1.029 1.00 0.00 C ATOM 863 O LEU A 104 -9.522 -3.949 -0.097 1.00 0.00 O ATOM 864 CB LEU A 104 -11.656 -1.615 -0.192 1.00 0.00 C ATOM 865 CG LEU A 104 -11.733 -2.219 1.212 1.00 0.00 C ATOM 866 CD1 LEU A 104 -11.243 -1.221 2.249 1.00 0.00 C ATOM 867 CD2 LEU A 104 -13.155 -2.660 1.523 1.00 0.00 C ATOM 0 H LEU A 104 -11.299 -0.922 -2.541 1.00 0.00 H new ATOM 0 HA LEU A 104 -9.524 -1.383 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -11.831 -0.542 -0.119 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -12.464 -2.030 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 104 -11.086 -3.095 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -11.305 -1.668 3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -10.208 -0.953 2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -11.864 -0.326 2.215 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -13.192 -3.087 2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -13.822 -1.800 1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -13.471 -3.409 0.797 1.00 0.00 H new ATOM 879 N GLN A 105 -10.400 -3.930 -2.169 1.00 0.00 N ATOM 880 CA GLN A 105 -10.184 -5.355 -2.395 1.00 0.00 C ATOM 881 C GLN A 105 -8.732 -5.741 -2.120 1.00 0.00 C ATOM 882 O GLN A 105 -8.438 -6.888 -1.781 1.00 0.00 O ATOM 883 CB GLN A 105 -10.559 -5.728 -3.831 1.00 0.00 C ATOM 884 CG GLN A 105 -11.998 -6.192 -3.983 1.00 0.00 C ATOM 885 CD GLN A 105 -12.110 -7.524 -4.699 1.00 0.00 C ATOM 886 OE1 GLN A 105 -12.878 -7.667 -5.651 1.00 0.00 O ATOM 887 NE2 GLN A 105 -11.343 -8.507 -4.244 1.00 0.00 N ATOM 0 H GLN A 105 -10.836 -3.441 -2.951 1.00 0.00 H new ATOM 0 HA GLN A 105 -10.823 -5.905 -1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -10.394 -4.865 -4.476 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -9.893 -6.518 -4.178 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -12.455 -6.274 -2.997 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -12.562 -5.439 -4.534 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -10.721 -8.344 -3.452 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -11.375 -9.426 -4.686 1.00 0.00 H new ATOM 896 N GLU A 106 -7.829 -4.777 -2.266 1.00 0.00 N ATOM 897 CA GLU A 106 -6.410 -5.017 -2.030 1.00 0.00 C ATOM 898 C GLU A 106 -6.096 -4.988 -0.538 1.00 0.00 C ATOM 899 O GLU A 106 -5.185 -5.671 -0.072 1.00 0.00 O ATOM 900 CB GLU A 106 -5.568 -3.973 -2.764 1.00 0.00 C ATOM 901 CG GLU A 106 -5.469 -4.213 -4.262 1.00 0.00 C ATOM 902 CD GLU A 106 -4.099 -4.704 -4.686 1.00 0.00 C ATOM 903 OE1 GLU A 106 -3.845 -5.923 -4.574 1.00 0.00 O ATOM 904 OE2 GLU A 106 -3.280 -3.872 -5.130 1.00 0.00 O ATOM 0 H GLU A 106 -8.054 -3.823 -2.547 1.00 0.00 H new ATOM 0 HA GLU A 106 -6.163 -6.007 -2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 106 -5.996 -2.986 -2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 106 -4.564 -3.964 -2.339 1.00 0.00 H new ATOM 0 HG2 GLU A 106 -6.221 -4.944 -4.559 1.00 0.00 H new ATOM 0 HG3 GLU A 106 -5.698 -3.287 -4.790 1.00 0.00 H new ATOM 911 N PHE A 107 -6.857 -4.190 0.207 1.00 0.00 N ATOM 912 CA PHE A 107 -6.660 -4.072 1.646 1.00 0.00 C ATOM 913 C PHE A 107 -7.721 -4.863 2.407 1.00 0.00 C ATOM 914 O PHE A 107 -8.093 -4.505 3.524 1.00 0.00 O ATOM 915 CB PHE A 107 -6.705 -2.604 2.070 1.00 0.00 C ATOM 916 CG PHE A 107 -5.681 -1.745 1.383 1.00 0.00 C ATOM 917 CD1 PHE A 107 -4.381 -1.682 1.856 1.00 0.00 C ATOM 918 CD2 PHE A 107 -6.021 -1.000 0.265 1.00 0.00 C ATOM 919 CE1 PHE A 107 -3.437 -0.893 1.227 1.00 0.00 C ATOM 920 CE2 PHE A 107 -5.082 -0.210 -0.370 1.00 0.00 C ATOM 921 CZ PHE A 107 -3.788 -0.156 0.112 1.00 0.00 C ATOM 0 H PHE A 107 -7.615 -3.617 -0.163 1.00 0.00 H new ATOM 0 HA PHE A 107 -5.680 -4.484 1.887 1.00 0.00 H new ATOM 0 HB2 PHE A 107 -7.698 -2.206 1.863 1.00 0.00 H new ATOM 0 HB3 PHE A 107 -6.555 -2.542 3.148 1.00 0.00 H new ATOM 0 HD1 PHE A 107 -4.102 -2.256 2.727 1.00 0.00 H new ATOM 0 HD2 PHE A 107 -7.032 -1.037 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 107 -2.427 -0.852 1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 107 -5.359 0.364 -1.242 1.00 0.00 H new ATOM 0 HZ PHE A 107 -3.052 0.461 -0.382 1.00 0.00 H new ATOM 931 N ASP A 108 -8.206 -5.938 1.793 1.00 0.00 N ATOM 932 CA ASP A 108 -9.225 -6.777 2.413 1.00 0.00 C ATOM 933 C ASP A 108 -8.603 -8.024 3.032 1.00 0.00 C ATOM 934 O ASP A 108 -7.488 -8.411 2.683 1.00 0.00 O ATOM 935 CB ASP A 108 -10.282 -7.178 1.381 1.00 0.00 C ATOM 936 CG ASP A 108 -11.684 -7.174 1.957 1.00 0.00 C ATOM 937 OD1 ASP A 108 -12.094 -8.205 2.530 1.00 0.00 O ATOM 938 OD2 ASP A 108 -12.372 -6.139 1.835 1.00 0.00 O ATOM 0 H ASP A 108 -7.910 -6.248 0.868 1.00 0.00 H new ATOM 0 HA ASP A 108 -9.701 -6.200 3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -10.238 -6.492 0.535 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -10.053 -8.172 0.998 1.00 0.00 H new ATOM 943 N GLU A 109 -9.333 -8.648 3.953 1.00 0.00 N ATOM 944 CA GLU A 109 -8.859 -9.853 4.624 1.00 0.00 C ATOM 945 C GLU A 109 -7.595 -9.568 5.429 1.00 0.00 C ATOM 946 O GLU A 109 -7.650 -9.381 6.645 1.00 0.00 O ATOM 947 CB GLU A 109 -8.597 -10.965 3.605 1.00 0.00 C ATOM 948 CG GLU A 109 -9.864 -11.537 2.991 1.00 0.00 C ATOM 949 CD GLU A 109 -9.784 -11.647 1.481 1.00 0.00 C ATOM 950 OE1 GLU A 109 -9.281 -10.700 0.842 1.00 0.00 O ATOM 951 OE2 GLU A 109 -10.224 -12.682 0.937 1.00 0.00 O ATOM 0 H GLU A 109 -10.257 -8.337 4.252 1.00 0.00 H new ATOM 0 HA GLU A 109 -9.636 -10.183 5.313 1.00 0.00 H new ATOM 0 HB2 GLU A 109 -7.961 -10.575 2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 109 -8.043 -11.769 4.091 1.00 0.00 H new ATOM 0 HG2 GLU A 109 -10.054 -12.524 3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 109 -10.711 -10.906 3.261 1.00 0.00 H new ATOM 958 N ALA A 110 -6.457 -9.538 4.745 1.00 0.00 N ATOM 959 CA ALA A 110 -5.180 -9.276 5.395 1.00 0.00 C ATOM 960 C ALA A 110 -4.292 -8.396 4.524 1.00 0.00 C ATOM 961 O ALA A 110 -4.687 -7.988 3.432 1.00 0.00 O ATOM 962 CB ALA A 110 -4.473 -10.585 5.718 1.00 0.00 C ATOM 0 H ALA A 110 -6.393 -9.692 3.739 1.00 0.00 H new ATOM 0 HA ALA A 110 -5.377 -8.743 6.325 1.00 0.00 H new ATOM 0 HB1 ALA A 110 -3.520 -10.374 6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 110 -5.096 -11.180 6.386 1.00 0.00 H new ATOM 0 HB3 ALA A 110 -4.296 -11.140 4.797 1.00 0.00 H new ATOM 968 N LYS A 111 -3.091 -8.105 5.013 1.00 0.00 N ATOM 969 CA LYS A 111 -2.146 -7.272 4.277 1.00 0.00 C ATOM 970 C LYS A 111 -2.721 -5.880 4.035 1.00 0.00 C ATOM 971 O LYS A 111 -3.691 -5.718 3.294 1.00 0.00 O ATOM 972 CB LYS A 111 -1.786 -7.927 2.943 1.00 0.00 C ATOM 973 CG LYS A 111 -0.914 -9.164 3.088 1.00 0.00 C ATOM 974 CD LYS A 111 0.565 -8.821 2.981 1.00 0.00 C ATOM 975 CE LYS A 111 1.216 -9.520 1.797 1.00 0.00 C ATOM 976 NZ LYS A 111 1.231 -10.998 1.963 1.00 0.00 N ATOM 0 H LYS A 111 -2.749 -8.434 5.916 1.00 0.00 H new ATOM 0 HA LYS A 111 -1.243 -7.173 4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -2.704 -8.199 2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 111 -1.268 -7.199 2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 111 -1.110 -9.637 4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 111 -1.177 -9.888 2.317 1.00 0.00 H new ATOM 0 HD2 LYS A 111 0.683 -7.742 2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 111 1.074 -9.110 3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 111 0.679 -9.263 0.884 1.00 0.00 H new ATOM 0 HE3 LYS A 111 2.237 -9.158 1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 1.942 -11.412 1.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 1.468 -11.234 2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 0.293 -11.383 1.731 1.00 0.00 H new ATOM 990 N ARG A 112 -2.115 -4.879 4.663 1.00 0.00 N ATOM 991 CA ARG A 112 -2.566 -3.499 4.515 1.00 0.00 C ATOM 992 C ARG A 112 -1.718 -2.759 3.483 1.00 0.00 C ATOM 993 O ARG A 112 -1.445 -1.568 3.627 1.00 0.00 O ATOM 994 CB ARG A 112 -2.507 -2.777 5.864 1.00 0.00 C ATOM 995 CG ARG A 112 -3.875 -2.541 6.487 1.00 0.00 C ATOM 996 CD ARG A 112 -3.916 -3.000 7.937 1.00 0.00 C ATOM 997 NE ARG A 112 -4.792 -2.163 8.751 1.00 0.00 N ATOM 998 CZ ARG A 112 -4.441 -0.973 9.234 1.00 0.00 C ATOM 999 NH1 ARG A 112 -3.235 -0.477 8.988 1.00 0.00 N ATOM 1000 NH2 ARG A 112 -5.300 -0.275 9.966 1.00 0.00 N ATOM 0 H ARG A 112 -1.311 -4.996 5.279 1.00 0.00 H new ATOM 0 HA ARG A 112 -3.598 -3.511 4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 112 -1.899 -3.362 6.554 1.00 0.00 H new ATOM 0 HB3 ARG A 112 -2.006 -1.818 5.732 1.00 0.00 H new ATOM 0 HG2 ARG A 112 -4.122 -1.481 6.433 1.00 0.00 H new ATOM 0 HG3 ARG A 112 -4.633 -3.075 5.914 1.00 0.00 H new ATOM 0 HD2 ARG A 112 -4.259 -4.034 7.980 1.00 0.00 H new ATOM 0 HD3 ARG A 112 -2.908 -2.981 8.352 1.00 0.00 H new ATOM 0 HE ARG A 112 -5.728 -2.510 8.962 1.00 0.00 H new ATOM 0 HH11 ARG A 112 -2.570 -1.008 8.426 1.00 0.00 H new ATOM 0 HH12 ARG A 112 -2.973 0.435 9.361 1.00 0.00 H new ATOM 0 HH21 ARG A 112 -6.229 -0.650 10.158 1.00 0.00 H new ATOM 0 HH22 ARG A 112 -5.031 0.637 10.336 1.00 0.00 H new ATOM 1014 N SER A 113 -1.306 -3.476 2.442 1.00 0.00 N ATOM 1015 CA SER A 113 -0.489 -2.889 1.387 1.00 0.00 C ATOM 1016 C SER A 113 -0.826 -3.504 0.032 1.00 0.00 C ATOM 1017 O SER A 113 -1.757 -4.301 -0.088 1.00 0.00 O ATOM 1018 CB SER A 113 0.995 -3.089 1.692 1.00 0.00 C ATOM 1019 OG SER A 113 1.225 -3.152 3.090 1.00 0.00 O ATOM 0 H SER A 113 -1.524 -4.463 2.307 1.00 0.00 H new ATOM 0 HA SER A 113 -0.705 -1.821 1.347 1.00 0.00 H new ATOM 0 HB2 SER A 113 1.346 -4.007 1.221 1.00 0.00 H new ATOM 0 HB3 SER A 113 1.571 -2.270 1.262 1.00 0.00 H new ATOM 0 HG SER A 113 2.182 -3.282 3.259 1.00 0.00 H new ATOM 1025 N CYS A 114 -0.061 -3.127 -0.987 1.00 0.00 N ATOM 1026 CA CYS A 114 -0.272 -3.637 -2.336 1.00 0.00 C ATOM 1027 C CYS A 114 0.059 -5.126 -2.411 1.00 0.00 C ATOM 1028 O CYS A 114 0.520 -5.717 -1.436 1.00 0.00 O ATOM 1029 CB CYS A 114 0.592 -2.858 -3.331 1.00 0.00 C ATOM 1030 SG CYS A 114 -0.228 -2.483 -4.896 1.00 0.00 S ATOM 0 H CYS A 114 0.713 -2.468 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 114 -1.323 -3.505 -2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 114 0.907 -1.924 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 114 1.496 -3.432 -3.536 1.00 0.00 H new ATOM 0 HG CYS A 114 -1.397 -3.050 -4.920 1.00 0.00 H new ATOM 1035 N ARG A 115 -0.180 -5.725 -3.573 1.00 0.00 N ATOM 1036 CA ARG A 115 0.095 -7.145 -3.770 1.00 0.00 C ATOM 1037 C ARG A 115 0.963 -7.375 -5.005 1.00 0.00 C ATOM 1038 O ARG A 115 1.012 -8.482 -5.541 1.00 0.00 O ATOM 1039 CB ARG A 115 -1.215 -7.925 -3.904 1.00 0.00 C ATOM 1040 CG ARG A 115 -2.088 -7.868 -2.662 1.00 0.00 C ATOM 1041 CD ARG A 115 -2.963 -9.104 -2.537 1.00 0.00 C ATOM 1042 NE ARG A 115 -3.621 -9.439 -3.799 1.00 0.00 N ATOM 1043 CZ ARG A 115 -4.710 -8.823 -4.254 1.00 0.00 C ATOM 1044 NH1 ARG A 115 -5.267 -7.841 -3.554 1.00 0.00 N ATOM 1045 NH2 ARG A 115 -5.244 -9.189 -5.409 1.00 0.00 N ATOM 0 H ARG A 115 -0.563 -5.251 -4.391 1.00 0.00 H new ATOM 0 HA ARG A 115 0.641 -7.503 -2.897 1.00 0.00 H new ATOM 0 HB2 ARG A 115 -1.777 -7.532 -4.751 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.986 -8.967 -4.129 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -1.458 -7.776 -1.777 1.00 0.00 H new ATOM 0 HG3 ARG A 115 -2.717 -6.978 -2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 115 -2.355 -9.947 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -3.717 -8.938 -1.768 1.00 0.00 H new ATOM 0 HE ARG A 115 -3.222 -10.189 -4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 115 -4.860 -7.555 -2.663 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -6.101 -7.372 -3.907 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -4.821 -9.943 -5.950 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -6.078 -8.717 -5.757 1.00 0.00 H new ATOM 1059 N ARG A 116 1.647 -6.326 -5.455 1.00 0.00 N ATOM 1060 CA ARG A 116 2.509 -6.421 -6.626 1.00 0.00 C ATOM 1061 C ARG A 116 3.928 -6.809 -6.228 1.00 0.00 C ATOM 1062 O ARG A 116 4.398 -7.902 -6.545 1.00 0.00 O ATOM 1063 CB ARG A 116 2.523 -5.093 -7.386 1.00 0.00 C ATOM 1064 CG ARG A 116 2.565 -5.258 -8.897 1.00 0.00 C ATOM 1065 CD ARG A 116 1.261 -5.823 -9.433 1.00 0.00 C ATOM 1066 NE ARG A 116 1.259 -7.282 -9.446 1.00 0.00 N ATOM 1067 CZ ARG A 116 1.899 -8.016 -10.354 1.00 0.00 C ATOM 1068 NH1 ARG A 116 2.596 -7.431 -11.320 1.00 0.00 N ATOM 1069 NH2 ARG A 116 1.843 -9.340 -10.294 1.00 0.00 N ATOM 0 H ARG A 116 1.620 -5.401 -5.025 1.00 0.00 H new ATOM 0 HA ARG A 116 2.109 -7.199 -7.277 1.00 0.00 H new ATOM 0 HB2 ARG A 116 1.636 -4.520 -7.116 1.00 0.00 H new ATOM 0 HB3 ARG A 116 3.388 -4.511 -7.068 1.00 0.00 H new ATOM 0 HG2 ARG A 116 2.764 -4.293 -9.364 1.00 0.00 H new ATOM 0 HG3 ARG A 116 3.388 -5.919 -9.169 1.00 0.00 H new ATOM 0 HD2 ARG A 116 0.433 -5.465 -8.821 1.00 0.00 H new ATOM 0 HD3 ARG A 116 1.094 -5.452 -10.444 1.00 0.00 H new ATOM 0 HE ARG A 116 0.737 -7.768 -8.717 1.00 0.00 H new ATOM 0 HH11 ARG A 116 2.644 -6.413 -11.370 1.00 0.00 H new ATOM 0 HH12 ARG A 116 3.084 -7.999 -12.012 1.00 0.00 H new ATOM 0 HH21 ARG A 116 1.310 -9.795 -9.553 1.00 0.00 H new ATOM 0 HH22 ARG A 116 2.333 -9.903 -10.989 1.00 0.00 H new ATOM 1083 N ARG A 117 4.603 -5.903 -5.535 1.00 0.00 N ATOM 1084 CA ARG A 117 5.971 -6.142 -5.090 1.00 0.00 C ATOM 1085 C ARG A 117 6.003 -6.596 -3.634 1.00 0.00 C ATOM 1086 O ARG A 117 6.876 -7.365 -3.232 1.00 0.00 O ATOM 1087 CB ARG A 117 6.811 -4.874 -5.258 1.00 0.00 C ATOM 1088 CG ARG A 117 6.671 -4.227 -6.626 1.00 0.00 C ATOM 1089 CD ARG A 117 7.860 -3.336 -6.946 1.00 0.00 C ATOM 1090 NE ARG A 117 7.781 -2.779 -8.294 1.00 0.00 N ATOM 1091 CZ ARG A 117 7.023 -1.735 -8.621 1.00 0.00 C ATOM 1092 NH1 ARG A 117 6.277 -1.133 -7.703 1.00 0.00 N ATOM 1093 NH2 ARG A 117 7.007 -1.293 -9.872 1.00 0.00 N ATOM 0 H ARG A 117 4.226 -4.994 -5.268 1.00 0.00 H new ATOM 0 HA ARG A 117 6.392 -6.936 -5.707 1.00 0.00 H new ATOM 0 HB2 ARG A 117 6.522 -4.153 -4.493 1.00 0.00 H new ATOM 0 HB3 ARG A 117 7.859 -5.118 -5.086 1.00 0.00 H new ATOM 0 HG2 ARG A 117 6.580 -5.001 -7.388 1.00 0.00 H new ATOM 0 HG3 ARG A 117 5.754 -3.638 -6.659 1.00 0.00 H new ATOM 0 HD2 ARG A 117 7.910 -2.524 -6.221 1.00 0.00 H new ATOM 0 HD3 ARG A 117 8.781 -3.910 -6.845 1.00 0.00 H new ATOM 0 HE ARG A 117 8.339 -3.216 -9.028 1.00 0.00 H new ATOM 0 HH11 ARG A 117 6.282 -1.470 -6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 117 5.698 -0.333 -7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 117 7.576 -1.753 -10.583 1.00 0.00 H new ATOM 0 HH22 ARG A 117 6.426 -0.493 -10.123 1.00 0.00 H new ATOM 1107 N LEU A 118 5.045 -6.117 -2.847 1.00 0.00 N ATOM 1108 CA LEU A 118 4.965 -6.472 -1.435 1.00 0.00 C ATOM 1109 C LEU A 118 4.828 -7.983 -1.261 1.00 0.00 C ATOM 1110 O LEU A 118 5.422 -8.569 -0.357 1.00 0.00 O ATOM 1111 CB LEU A 118 3.782 -5.761 -0.775 1.00 0.00 C ATOM 1112 CG LEU A 118 4.028 -5.290 0.659 1.00 0.00 C ATOM 1113 CD1 LEU A 118 4.489 -6.449 1.531 1.00 0.00 C ATOM 1114 CD2 LEU A 118 5.052 -4.165 0.680 1.00 0.00 C ATOM 0 H LEU A 118 4.313 -5.481 -3.164 1.00 0.00 H new ATOM 0 HA LEU A 118 5.888 -6.151 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 118 3.511 -4.898 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 118 2.925 -6.435 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 118 3.090 -4.910 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 118 4.659 -6.094 2.548 1.00 0.00 H new ATOM 0 HD12 LEU A 118 3.723 -7.224 1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.416 -6.860 1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 118 5.216 -3.841 1.708 1.00 0.00 H new ATOM 0 HD22 LEU A 118 5.992 -4.520 0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 118 4.683 -3.326 0.090 1.00 0.00 H new ATOM 1126 N ALA A 119 4.044 -8.606 -2.135 1.00 0.00 N ATOM 1127 CA ALA A 119 3.829 -10.046 -2.078 1.00 0.00 C ATOM 1128 C ALA A 119 5.143 -10.802 -2.245 1.00 0.00 C ATOM 1129 O ALA A 119 5.539 -11.141 -3.359 1.00 0.00 O ATOM 1130 CB ALA A 119 2.833 -10.475 -3.144 1.00 0.00 C ATOM 0 H ALA A 119 3.547 -8.135 -2.891 1.00 0.00 H new ATOM 0 HA ALA A 119 3.420 -10.289 -1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 119 2.683 -11.553 -3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 119 1.883 -9.967 -2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 119 3.219 -10.212 -4.129 1.00 0.00 H new