USER MOD reduce.3.24.130724 H: found=0, std=0, add=574, rem=0, adj=18 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 95 CYS SG : rot -150:sc= -0.72 USER MOD Set 1.2: A 98 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 102 HIS : no HE2:sc= -0.651 X(o=-1.4,f=-1.5) USER MOD Set 1.4: A 114 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 54 CYS SG : rot -165:sc= -0.82 USER MOD Set 2.2: A 59 CYS SG : rot 92:sc= 0.157 USER MOD Set 2.3: A 76 CYS SG : rot 72:sc= 0.0307 USER MOD Set 2.4: A 79 HIS :FLIP no HE2:sc= -0.205 F(o=-1.5,f=-0.84) USER MOD Set 3.1: A 73 HIS : no HD1:sc= -1.16 K(o=-0.69,f=-5.3!) USER MOD Set 3.2: A 99 SER OG : rot 133:sc= 0.466 USER MOD Set 4.1: A 70 HIS : no HE2:sc= -1.5 K(o=-1.5,f=-2.6!) USER MOD Set 4.2: A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.11) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 176:sc= -1.67 (180deg=-1.7) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.188) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot -55:sc= 0.261 USER MOD Single : A 91 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 92 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.53) USER MOD Single : A 96 GLN : amide:sc= -0.196 K(o=-0.2,f=-3.4!) USER MOD Single : A 97 GLN : amide:sc= -2.99 X(o=-3,f=-3.2!) USER MOD Single : A 105 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.0069) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 51 -7.393 24.795 2.382 1.00 0.00 N ATOM 2 CA LEU A 51 -7.482 24.569 0.915 1.00 0.00 C ATOM 3 C LEU A 51 -8.239 23.281 0.601 1.00 0.00 C ATOM 4 O LEU A 51 -8.783 22.637 1.496 1.00 0.00 O ATOM 5 CB LEU A 51 -6.062 24.505 0.347 1.00 0.00 C ATOM 6 CG LEU A 51 -5.717 25.609 -0.658 1.00 0.00 C ATOM 7 CD1 LEU A 51 -4.797 26.641 -0.025 1.00 0.00 C ATOM 8 CD2 LEU A 51 -5.076 25.015 -1.905 1.00 0.00 C ATOM 0 HA LEU A 51 -8.032 25.390 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.353 24.553 1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -5.923 23.538 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.641 26.107 -0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.564 27.416 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.292 27.090 0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.875 26.157 0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.838 25.814 -2.607 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.162 24.490 -1.629 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.769 24.316 -2.372 1.00 0.00 H new ATOM 20 N ARG A 52 -8.266 22.916 -0.676 1.00 0.00 N ATOM 21 CA ARG A 52 -8.955 21.705 -1.109 1.00 0.00 C ATOM 22 C ARG A 52 -8.170 20.995 -2.206 1.00 0.00 C ATOM 23 O ARG A 52 -8.495 21.110 -3.388 1.00 0.00 O ATOM 24 CB ARG A 52 -10.361 22.044 -1.608 1.00 0.00 C ATOM 25 CG ARG A 52 -11.368 22.253 -0.490 1.00 0.00 C ATOM 26 CD ARG A 52 -12.764 21.818 -0.908 1.00 0.00 C ATOM 27 NE ARG A 52 -13.798 22.678 -0.339 1.00 0.00 N ATOM 28 CZ ARG A 52 -15.047 22.739 -0.798 1.00 0.00 C ATOM 29 NH1 ARG A 52 -15.419 21.994 -1.833 1.00 0.00 N ATOM 30 NH2 ARG A 52 -15.926 23.548 -0.223 1.00 0.00 N ATOM 0 H ARG A 52 -7.820 23.440 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 52 -9.033 21.035 -0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -10.314 22.947 -2.217 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -10.711 21.241 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -11.058 21.689 0.390 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -11.384 23.305 -0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -12.838 21.833 -1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -12.933 20.789 -0.591 1.00 0.00 H new ATOM 0 HE ARG A 52 -13.549 23.266 0.456 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -14.747 21.371 -2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -16.377 22.045 -2.180 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -15.646 24.124 0.571 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -16.882 23.595 -0.575 1.00 0.00 H new ATOM 44 N LEU A 53 -7.135 20.262 -1.809 1.00 0.00 N ATOM 45 CA LEU A 53 -6.302 19.534 -2.759 1.00 0.00 C ATOM 46 C LEU A 53 -6.384 18.031 -2.515 1.00 0.00 C ATOM 47 O LEU A 53 -5.476 17.282 -2.876 1.00 0.00 O ATOM 48 CB LEU A 53 -4.847 19.998 -2.655 1.00 0.00 C ATOM 49 CG LEU A 53 -4.660 21.496 -2.411 1.00 0.00 C ATOM 50 CD1 LEU A 53 -3.368 21.755 -1.652 1.00 0.00 C ATOM 51 CD2 LEU A 53 -4.666 22.255 -3.728 1.00 0.00 C ATOM 0 H LEU A 53 -6.853 20.156 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 53 -6.673 19.743 -3.762 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.364 19.451 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.329 19.728 -3.575 1.00 0.00 H new ATOM 0 HG LEU A 53 -5.493 21.853 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.251 22.826 -1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.401 21.242 -0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.524 21.383 -2.233 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.532 23.319 -3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -3.853 21.895 -4.359 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.617 22.095 -4.236 1.00 0.00 H new ATOM 63 N CYS A 54 -7.480 17.594 -1.901 1.00 0.00 N ATOM 64 CA CYS A 54 -7.679 16.178 -1.610 1.00 0.00 C ATOM 65 C CYS A 54 -8.357 15.472 -2.779 1.00 0.00 C ATOM 66 O CYS A 54 -9.434 15.873 -3.220 1.00 0.00 O ATOM 67 CB CYS A 54 -8.520 16.011 -0.343 1.00 0.00 C ATOM 68 SG CYS A 54 -8.755 14.293 0.167 1.00 0.00 S ATOM 0 H CYS A 54 -8.242 18.199 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 54 -6.701 15.724 -1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -8.044 16.558 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -9.497 16.467 -0.505 1.00 0.00 H new ATOM 0 HG CYS A 54 -9.714 14.227 1.042 1.00 0.00 H new ATOM 73 N GLN A 55 -7.719 14.418 -3.278 1.00 0.00 N ATOM 74 CA GLN A 55 -8.261 13.656 -4.397 1.00 0.00 C ATOM 75 C GLN A 55 -9.558 12.957 -4.002 1.00 0.00 C ATOM 76 O GLN A 55 -10.440 12.746 -4.834 1.00 0.00 O ATOM 77 CB GLN A 55 -7.240 12.627 -4.882 1.00 0.00 C ATOM 78 CG GLN A 55 -6.867 11.596 -3.830 1.00 0.00 C ATOM 79 CD GLN A 55 -5.676 10.750 -4.238 1.00 0.00 C ATOM 80 OE1 GLN A 55 -5.589 10.288 -5.376 1.00 0.00 O ATOM 81 NE2 GLN A 55 -4.751 10.543 -3.308 1.00 0.00 N ATOM 0 H GLN A 55 -6.827 14.072 -2.925 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.477 14.352 -5.207 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.642 12.113 -5.756 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.338 13.147 -5.205 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -6.643 12.104 -2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -7.722 10.947 -3.644 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.864 10.945 -2.378 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.927 9.982 -3.524 1.00 0.00 H new ATOM 90 N VAL A 56 -9.667 12.598 -2.726 1.00 0.00 N ATOM 91 CA VAL A 56 -10.857 11.922 -2.222 1.00 0.00 C ATOM 92 C VAL A 56 -12.104 12.773 -2.429 1.00 0.00 C ATOM 93 O VAL A 56 -12.083 13.986 -2.210 1.00 0.00 O ATOM 94 CB VAL A 56 -10.720 11.589 -0.723 1.00 0.00 C ATOM 95 CG1 VAL A 56 -11.884 10.725 -0.260 1.00 0.00 C ATOM 96 CG2 VAL A 56 -9.391 10.902 -0.449 1.00 0.00 C ATOM 0 H VAL A 56 -8.946 12.764 -2.023 1.00 0.00 H new ATOM 0 HA VAL A 56 -10.956 10.995 -2.787 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.743 12.520 -0.157 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.771 10.500 0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -12.820 11.260 -0.419 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.896 9.795 -0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.311 10.674 0.614 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.334 9.977 -1.023 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.574 11.561 -0.741 1.00 0.00 H new ATOM 106 N ASP A 57 -13.188 12.132 -2.851 1.00 0.00 N ATOM 107 CA ASP A 57 -14.445 12.829 -3.088 1.00 0.00 C ATOM 108 C ASP A 57 -15.302 12.852 -1.825 1.00 0.00 C ATOM 109 O ASP A 57 -15.124 12.028 -0.928 1.00 0.00 O ATOM 110 CB ASP A 57 -15.216 12.162 -4.229 1.00 0.00 C ATOM 111 CG ASP A 57 -14.590 12.430 -5.584 1.00 0.00 C ATOM 112 OD1 ASP A 57 -13.345 12.409 -5.677 1.00 0.00 O ATOM 113 OD2 ASP A 57 -15.345 12.661 -6.551 1.00 0.00 O ATOM 0 H ASP A 57 -13.221 11.129 -3.036 1.00 0.00 H new ATOM 0 HA ASP A 57 -14.214 13.857 -3.367 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -15.256 11.086 -4.057 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -16.244 12.523 -4.229 1.00 0.00 H new ATOM 118 N ARG A 58 -16.231 13.800 -1.766 1.00 0.00 N ATOM 119 CA ARG A 58 -17.117 13.930 -0.615 1.00 0.00 C ATOM 120 C ARG A 58 -16.327 14.200 0.662 1.00 0.00 C ATOM 121 O ARG A 58 -16.786 13.889 1.762 1.00 0.00 O ATOM 122 CB ARG A 58 -17.960 12.664 -0.449 1.00 0.00 C ATOM 123 CG ARG A 58 -19.132 12.581 -1.414 1.00 0.00 C ATOM 124 CD ARG A 58 -18.846 11.621 -2.558 1.00 0.00 C ATOM 125 NE ARG A 58 -19.444 10.308 -2.334 1.00 0.00 N ATOM 126 CZ ARG A 58 -20.756 10.083 -2.319 1.00 0.00 C ATOM 127 NH1 ARG A 58 -21.610 11.079 -2.520 1.00 0.00 N ATOM 128 NH2 ARG A 58 -21.216 8.857 -2.106 1.00 0.00 N ATOM 0 H ARG A 58 -16.390 14.489 -2.501 1.00 0.00 H new ATOM 0 HA ARG A 58 -17.776 14.779 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -17.322 11.792 -0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -18.338 12.621 0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -20.023 12.255 -0.878 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -19.346 13.572 -1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -19.231 12.040 -3.488 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -17.768 11.512 -2.679 1.00 0.00 H new ATOM 0 HE ARG A 58 -18.820 9.516 -2.180 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -21.262 12.023 -2.687 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -22.614 10.900 -2.507 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -20.564 8.087 -1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -22.221 8.684 -2.094 1.00 0.00 H new ATOM 142 N CYS A 59 -15.140 14.779 0.513 1.00 0.00 N ATOM 143 CA CYS A 59 -14.294 15.090 1.660 1.00 0.00 C ATOM 144 C CYS A 59 -14.668 16.440 2.262 1.00 0.00 C ATOM 145 O CYS A 59 -14.913 17.406 1.540 1.00 0.00 O ATOM 146 CB CYS A 59 -12.819 15.090 1.250 1.00 0.00 C ATOM 147 SG CYS A 59 -11.682 15.560 2.576 1.00 0.00 S ATOM 0 H CYS A 59 -14.743 15.042 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 59 -14.452 14.320 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -12.552 14.095 0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -12.686 15.775 0.413 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.281 14.494 3.202 1.00 0.00 H new ATOM 152 N THR A 60 -14.708 16.500 3.590 1.00 0.00 N ATOM 153 CA THR A 60 -15.052 17.732 4.290 1.00 0.00 C ATOM 154 C THR A 60 -13.861 18.269 5.083 1.00 0.00 C ATOM 155 O THR A 60 -13.797 19.460 5.388 1.00 0.00 O ATOM 156 CB THR A 60 -16.242 17.524 5.246 1.00 0.00 C ATOM 157 OG1 THR A 60 -16.441 18.699 6.042 1.00 0.00 O ATOM 158 CG2 THR A 60 -16.008 16.328 6.156 1.00 0.00 C ATOM 0 H THR A 60 -14.506 15.710 4.202 1.00 0.00 H new ATOM 0 HA THR A 60 -15.333 18.459 3.528 1.00 0.00 H new ATOM 0 HB THR A 60 -17.131 17.334 4.644 1.00 0.00 H new ATOM 0 HG1 THR A 60 -17.200 18.560 6.646 1.00 0.00 H new ATOM 0 HG21 THR A 60 -16.863 16.204 6.821 1.00 0.00 H new ATOM 0 HG22 THR A 60 -15.885 15.429 5.551 1.00 0.00 H new ATOM 0 HG23 THR A 60 -15.108 16.493 6.749 1.00 0.00 H new ATOM 166 N ALA A 61 -12.921 17.388 5.413 1.00 0.00 N ATOM 167 CA ALA A 61 -11.738 17.780 6.169 1.00 0.00 C ATOM 168 C ALA A 61 -10.935 18.837 5.420 1.00 0.00 C ATOM 169 O ALA A 61 -10.647 18.685 4.233 1.00 0.00 O ATOM 170 CB ALA A 61 -10.872 16.563 6.462 1.00 0.00 C ATOM 0 H ALA A 61 -12.956 16.398 5.168 1.00 0.00 H new ATOM 0 HA ALA A 61 -12.066 18.213 7.114 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.992 16.870 7.027 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -11.444 15.841 7.045 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.559 16.105 5.524 1.00 0.00 H new ATOM 176 N ASP A 62 -10.574 19.907 6.121 1.00 0.00 N ATOM 177 CA ASP A 62 -9.802 20.990 5.521 1.00 0.00 C ATOM 178 C ASP A 62 -8.310 20.675 5.554 1.00 0.00 C ATOM 179 O ASP A 62 -7.794 20.167 6.551 1.00 0.00 O ATOM 180 CB ASP A 62 -10.074 22.304 6.252 1.00 0.00 C ATOM 181 CG ASP A 62 -9.560 23.508 5.488 1.00 0.00 C ATOM 182 OD1 ASP A 62 -9.531 23.451 4.240 1.00 0.00 O ATOM 183 OD2 ASP A 62 -9.185 24.508 6.137 1.00 0.00 O ATOM 0 H ASP A 62 -10.803 20.048 7.105 1.00 0.00 H new ATOM 0 HA ASP A 62 -10.111 21.091 4.481 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -11.147 22.411 6.414 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.604 22.274 7.235 1.00 0.00 H new ATOM 188 N MET A 63 -7.622 20.977 4.458 1.00 0.00 N ATOM 189 CA MET A 63 -6.189 20.725 4.361 1.00 0.00 C ATOM 190 C MET A 63 -5.395 22.018 4.536 1.00 0.00 C ATOM 191 O MET A 63 -4.422 22.262 3.822 1.00 0.00 O ATOM 192 CB MET A 63 -5.853 20.081 3.014 1.00 0.00 C ATOM 193 CG MET A 63 -5.892 18.562 3.038 1.00 0.00 C ATOM 194 SD MET A 63 -4.995 17.821 1.662 1.00 0.00 S ATOM 195 CE MET A 63 -3.334 18.405 1.987 1.00 0.00 C ATOM 0 H MET A 63 -8.034 21.397 3.624 1.00 0.00 H new ATOM 0 HA MET A 63 -5.910 20.040 5.161 1.00 0.00 H new ATOM 0 HB2 MET A 63 -6.556 20.442 2.263 1.00 0.00 H new ATOM 0 HB3 MET A 63 -4.860 20.406 2.703 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.467 18.207 3.977 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.930 18.229 3.011 1.00 0.00 H new ATOM 0 HE1 MET A 63 -2.647 17.972 1.260 1.00 0.00 H new ATOM 0 HE2 MET A 63 -3.308 19.492 1.908 1.00 0.00 H new ATOM 0 HE3 MET A 63 -3.034 18.107 2.992 1.00 0.00 H new ATOM 205 N LYS A 64 -5.817 22.841 5.490 1.00 0.00 N ATOM 206 CA LYS A 64 -5.143 24.107 5.757 1.00 0.00 C ATOM 207 C LYS A 64 -3.802 23.876 6.445 1.00 0.00 C ATOM 208 O LYS A 64 -2.762 24.329 5.967 1.00 0.00 O ATOM 209 CB LYS A 64 -6.026 25.005 6.625 1.00 0.00 C ATOM 210 CG LYS A 64 -5.473 26.409 6.804 1.00 0.00 C ATOM 211 CD LYS A 64 -6.223 27.171 7.884 1.00 0.00 C ATOM 212 CE LYS A 64 -5.285 28.035 8.711 1.00 0.00 C ATOM 213 NZ LYS A 64 -5.706 28.107 10.137 1.00 0.00 N ATOM 0 H LYS A 64 -6.621 22.655 6.090 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.960 24.601 4.802 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -7.018 25.068 6.177 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.148 24.543 7.605 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.416 26.354 7.064 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.542 26.951 5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.987 27.798 7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.739 26.466 8.536 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.274 27.632 8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.253 29.040 8.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.040 28.706 10.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.661 28.515 10.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.712 27.151 10.546 1.00 0.00 H new ATOM 227 N GLU A 65 -3.832 23.167 7.569 1.00 0.00 N ATOM 228 CA GLU A 65 -2.618 22.876 8.321 1.00 0.00 C ATOM 229 C GLU A 65 -2.020 21.539 7.893 1.00 0.00 C ATOM 230 O GLU A 65 -1.747 20.671 8.724 1.00 0.00 O ATOM 231 CB GLU A 65 -2.914 22.859 9.823 1.00 0.00 C ATOM 232 CG GLU A 65 -3.481 24.171 10.343 1.00 0.00 C ATOM 233 CD GLU A 65 -3.260 24.352 11.833 1.00 0.00 C ATOM 234 OE1 GLU A 65 -2.194 24.880 12.214 1.00 0.00 O ATOM 235 OE2 GLU A 65 -4.151 23.964 12.617 1.00 0.00 O ATOM 0 H GLU A 65 -4.684 22.784 7.979 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.893 23.662 8.110 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -3.620 22.057 10.037 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.996 22.629 10.364 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.019 25.000 9.807 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.549 24.211 10.130 1.00 0.00 H new ATOM 242 N ALA A 66 -1.817 21.379 6.589 1.00 0.00 N ATOM 243 CA ALA A 66 -1.251 20.148 6.050 1.00 0.00 C ATOM 244 C ALA A 66 0.268 20.241 5.946 1.00 0.00 C ATOM 245 O ALA A 66 0.813 21.285 5.587 1.00 0.00 O ATOM 246 CB ALA A 66 -1.857 19.841 4.688 1.00 0.00 C ATOM 0 H ALA A 66 -2.036 22.086 5.887 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.493 19.336 6.735 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.426 18.919 4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -2.936 19.723 4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.644 20.661 4.002 1.00 0.00 H new ATOM 252 N LYS A 67 0.946 19.145 6.265 1.00 0.00 N ATOM 253 CA LYS A 67 2.404 19.102 6.210 1.00 0.00 C ATOM 254 C LYS A 67 2.889 18.879 4.781 1.00 0.00 C ATOM 255 O LYS A 67 2.115 18.492 3.904 1.00 0.00 O ATOM 256 CB LYS A 67 2.936 17.994 7.120 1.00 0.00 C ATOM 257 CG LYS A 67 4.256 18.337 7.791 1.00 0.00 C ATOM 258 CD LYS A 67 4.129 19.562 8.686 1.00 0.00 C ATOM 259 CE LYS A 67 5.233 20.573 8.416 1.00 0.00 C ATOM 260 NZ LYS A 67 6.056 20.834 9.629 1.00 0.00 N ATOM 0 H LYS A 67 0.510 18.273 6.565 1.00 0.00 H new ATOM 0 HA LYS A 67 2.784 20.063 6.557 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.193 17.779 7.888 1.00 0.00 H new ATOM 0 HB3 LYS A 67 3.062 17.084 6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 67 4.595 17.487 8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 67 5.015 18.519 7.030 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.158 20.031 8.525 1.00 0.00 H new ATOM 0 HD3 LYS A 67 4.165 19.254 9.731 1.00 0.00 H new ATOM 0 HE2 LYS A 67 5.874 20.205 7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 67 4.792 21.507 8.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 6.797 21.528 9.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 5.449 21.209 10.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 6.497 19.947 9.946 1.00 0.00 H new ATOM 274 N LEU A 68 4.175 19.124 4.554 1.00 0.00 N ATOM 275 CA LEU A 68 4.768 18.950 3.231 1.00 0.00 C ATOM 276 C LEU A 68 4.519 17.542 2.697 1.00 0.00 C ATOM 277 O LEU A 68 4.514 17.321 1.485 1.00 0.00 O ATOM 278 CB LEU A 68 6.272 19.228 3.285 1.00 0.00 C ATOM 279 CG LEU A 68 6.675 20.673 2.981 1.00 0.00 C ATOM 280 CD1 LEU A 68 6.486 21.548 4.210 1.00 0.00 C ATOM 281 CD2 LEU A 68 8.117 20.732 2.499 1.00 0.00 C ATOM 0 H LEU A 68 4.828 19.444 5.269 1.00 0.00 H new ATOM 0 HA LEU A 68 4.295 19.661 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 68 6.639 18.966 4.277 1.00 0.00 H new ATOM 0 HB3 LEU A 68 6.773 18.570 2.575 1.00 0.00 H new ATOM 0 HG LEU A 68 6.031 21.052 2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.777 22.572 3.976 1.00 0.00 H new ATOM 0 HD12 LEU A 68 5.439 21.529 4.513 1.00 0.00 H new ATOM 0 HD13 LEU A 68 7.106 21.171 5.024 1.00 0.00 H new ATOM 0 HD21 LEU A 68 8.388 21.766 2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 68 8.775 20.335 3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 68 8.222 20.136 1.592 1.00 0.00 H new ATOM 293 N TYR A 69 4.310 16.595 3.606 1.00 0.00 N ATOM 294 CA TYR A 69 4.058 15.211 3.223 1.00 0.00 C ATOM 295 C TYR A 69 2.606 15.023 2.796 1.00 0.00 C ATOM 296 O TYR A 69 2.317 14.309 1.836 1.00 0.00 O ATOM 297 CB TYR A 69 4.388 14.272 4.385 1.00 0.00 C ATOM 298 CG TYR A 69 4.137 12.812 4.077 1.00 0.00 C ATOM 299 CD1 TYR A 69 5.098 12.043 3.434 1.00 0.00 C ATOM 300 CD2 TYR A 69 2.939 12.205 4.432 1.00 0.00 C ATOM 301 CE1 TYR A 69 4.872 10.709 3.151 1.00 0.00 C ATOM 302 CE2 TYR A 69 2.706 10.871 4.153 1.00 0.00 C ATOM 303 CZ TYR A 69 3.675 10.129 3.514 1.00 0.00 C ATOM 304 OH TYR A 69 3.445 8.801 3.233 1.00 0.00 O ATOM 0 H TYR A 69 4.310 16.761 4.612 1.00 0.00 H new ATOM 0 HA TYR A 69 4.701 14.969 2.377 1.00 0.00 H new ATOM 0 HB2 TYR A 69 5.435 14.402 4.659 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.793 14.559 5.252 1.00 0.00 H new ATOM 0 HD1 TYR A 69 6.037 12.495 3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 69 2.178 12.784 4.934 1.00 0.00 H new ATOM 0 HE1 TYR A 69 5.629 10.125 2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 69 1.769 10.413 4.435 1.00 0.00 H new ATOM 0 HH TYR A 69 2.555 8.548 3.555 1.00 0.00 H new ATOM 314 N HIS A 70 1.696 15.672 3.514 1.00 0.00 N ATOM 315 CA HIS A 70 0.272 15.579 3.209 1.00 0.00 C ATOM 316 C HIS A 70 -0.082 16.429 1.992 1.00 0.00 C ATOM 317 O HIS A 70 -1.062 16.158 1.298 1.00 0.00 O ATOM 318 CB HIS A 70 -0.558 16.023 4.414 1.00 0.00 C ATOM 319 CG HIS A 70 -0.728 14.954 5.449 1.00 0.00 C ATOM 320 ND1 HIS A 70 -0.556 15.179 6.800 1.00 0.00 N ATOM 321 CD2 HIS A 70 -1.055 13.647 5.325 1.00 0.00 C ATOM 322 CE1 HIS A 70 -0.770 14.056 7.460 1.00 0.00 C ATOM 323 NE2 HIS A 70 -1.075 13.111 6.590 1.00 0.00 N ATOM 0 H HIS A 70 1.918 16.268 4.311 1.00 0.00 H new ATOM 0 HA HIS A 70 0.042 14.538 2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.083 16.890 4.873 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.541 16.344 4.070 1.00 0.00 H new ATOM 0 HD1 HIS A 70 -0.303 16.073 7.222 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.262 13.123 4.404 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -0.706 13.931 8.531 1.00 0.00 H new ATOM 331 N ARG A 71 0.721 17.460 1.739 1.00 0.00 N ATOM 332 CA ARG A 71 0.488 18.348 0.606 1.00 0.00 C ATOM 333 C ARG A 71 1.001 17.726 -0.688 1.00 0.00 C ATOM 334 O ARG A 71 0.317 17.747 -1.712 1.00 0.00 O ATOM 335 CB ARG A 71 1.168 19.699 0.844 1.00 0.00 C ATOM 336 CG ARG A 71 0.234 20.758 1.409 1.00 0.00 C ATOM 337 CD ARG A 71 0.264 22.032 0.580 1.00 0.00 C ATOM 338 NE ARG A 71 0.230 23.229 1.414 1.00 0.00 N ATOM 339 CZ ARG A 71 -0.028 24.450 0.949 1.00 0.00 C ATOM 340 NH1 ARG A 71 -0.275 24.637 -0.342 1.00 0.00 N ATOM 341 NH2 ARG A 71 -0.040 25.485 1.777 1.00 0.00 N ATOM 0 H ARG A 71 1.537 17.700 2.303 1.00 0.00 H new ATOM 0 HA ARG A 71 -0.587 18.502 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.004 19.560 1.530 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.584 20.058 -0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -0.783 20.367 1.440 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.520 20.985 2.436 1.00 0.00 H new ATOM 0 HD2 ARG A 71 1.165 22.044 -0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.587 22.041 -0.102 1.00 0.00 H new ATOM 0 HE ARG A 71 0.415 23.124 2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.268 23.843 -0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -0.472 25.574 -0.693 1.00 0.00 H new ATOM 0 HH21 ARG A 71 0.148 25.346 2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.238 26.420 1.421 1.00 0.00 H new ATOM 355 N ARG A 72 2.209 17.172 -0.638 1.00 0.00 N ATOM 356 CA ARG A 72 2.809 16.542 -1.810 1.00 0.00 C ATOM 357 C ARG A 72 1.946 15.388 -2.305 1.00 0.00 C ATOM 358 O ARG A 72 1.658 15.281 -3.497 1.00 0.00 O ATOM 359 CB ARG A 72 4.216 16.040 -1.482 1.00 0.00 C ATOM 360 CG ARG A 72 4.921 15.392 -2.663 1.00 0.00 C ATOM 361 CD ARG A 72 6.381 15.106 -2.353 1.00 0.00 C ATOM 362 NE ARG A 72 7.211 16.302 -2.477 1.00 0.00 N ATOM 363 CZ ARG A 72 8.537 16.275 -2.597 1.00 0.00 C ATOM 364 NH1 ARG A 72 9.185 15.119 -2.611 1.00 0.00 N ATOM 365 NH2 ARG A 72 9.215 17.410 -2.705 1.00 0.00 N ATOM 0 H ARG A 72 2.791 17.146 0.200 1.00 0.00 H new ATOM 0 HA ARG A 72 2.875 17.289 -2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 72 4.817 16.876 -1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.155 15.320 -0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.415 14.463 -2.925 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.854 16.047 -3.532 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.466 14.709 -1.341 1.00 0.00 H new ATOM 0 HD3 ARG A 72 6.751 14.336 -3.030 1.00 0.00 H new ATOM 0 HE ARG A 72 6.748 17.211 -2.471 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.668 14.244 -2.530 1.00 0.00 H new ATOM 0 HH12 ARG A 72 10.201 15.105 -2.703 1.00 0.00 H new ATOM 0 HH21 ARG A 72 8.721 18.302 -2.696 1.00 0.00 H new ATOM 0 HH22 ARG A 72 10.231 17.391 -2.797 1.00 0.00 H new ATOM 379 N HIS A 73 1.536 14.525 -1.382 1.00 0.00 N ATOM 380 CA HIS A 73 0.703 13.376 -1.723 1.00 0.00 C ATOM 381 C HIS A 73 -0.751 13.795 -1.930 1.00 0.00 C ATOM 382 O HIS A 73 -1.526 13.079 -2.564 1.00 0.00 O ATOM 383 CB HIS A 73 0.787 12.315 -0.626 1.00 0.00 C ATOM 384 CG HIS A 73 2.174 11.803 -0.394 1.00 0.00 C ATOM 385 ND1 HIS A 73 3.120 11.714 -1.394 1.00 0.00 N ATOM 386 CD2 HIS A 73 2.775 11.347 0.731 1.00 0.00 C ATOM 387 CE1 HIS A 73 4.242 11.226 -0.893 1.00 0.00 C ATOM 388 NE2 HIS A 73 4.059 10.998 0.393 1.00 0.00 N ATOM 0 H HIS A 73 1.767 14.599 -0.391 1.00 0.00 H new ATOM 0 HA HIS A 73 1.077 12.956 -2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 73 0.403 12.734 0.304 1.00 0.00 H new ATOM 0 HB3 HIS A 73 0.139 11.479 -0.890 1.00 0.00 H new ATOM 0 HD2 HIS A 73 2.328 11.272 1.711 1.00 0.00 H new ATOM 0 HE1 HIS A 73 5.153 11.045 -1.443 1.00 0.00 H new ATOM 0 HE2 HIS A 73 4.759 10.623 1.033 1.00 0.00 H new ATOM 396 N LYS A 74 -1.116 14.956 -1.392 1.00 0.00 N ATOM 397 CA LYS A 74 -2.477 15.466 -1.520 1.00 0.00 C ATOM 398 C LYS A 74 -3.468 14.538 -0.822 1.00 0.00 C ATOM 399 O LYS A 74 -4.354 13.965 -1.459 1.00 0.00 O ATOM 400 CB LYS A 74 -2.851 15.625 -2.996 1.00 0.00 C ATOM 401 CG LYS A 74 -2.601 17.022 -3.538 1.00 0.00 C ATOM 402 CD LYS A 74 -3.189 17.194 -4.931 1.00 0.00 C ATOM 403 CE LYS A 74 -2.121 17.061 -6.006 1.00 0.00 C ATOM 404 NZ LYS A 74 -1.717 15.643 -6.217 1.00 0.00 N ATOM 0 H LYS A 74 -0.488 15.561 -0.863 1.00 0.00 H new ATOM 0 HA LYS A 74 -2.522 16.444 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.281 14.908 -3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -3.905 15.377 -3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -3.038 17.758 -2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.529 17.215 -3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.966 16.447 -5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -3.665 18.172 -5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -2.495 17.475 -6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.248 17.649 -5.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.133 15.572 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -1.170 15.312 -5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.566 15.053 -6.327 1.00 0.00 H new ATOM 418 N VAL A 75 -3.313 14.394 0.489 1.00 0.00 N ATOM 419 CA VAL A 75 -4.193 13.537 1.273 1.00 0.00 C ATOM 420 C VAL A 75 -4.228 13.975 2.735 1.00 0.00 C ATOM 421 O VAL A 75 -3.193 14.289 3.324 1.00 0.00 O ATOM 422 CB VAL A 75 -3.755 12.061 1.195 1.00 0.00 C ATOM 423 CG1 VAL A 75 -2.353 11.885 1.759 1.00 0.00 C ATOM 424 CG2 VAL A 75 -4.748 11.168 1.926 1.00 0.00 C ATOM 0 H VAL A 75 -2.586 14.860 1.031 1.00 0.00 H new ATOM 0 HA VAL A 75 -5.192 13.632 0.847 1.00 0.00 H new ATOM 0 HB VAL A 75 -3.738 11.764 0.146 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.064 10.836 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -1.651 12.491 1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.338 12.202 2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -4.421 10.130 1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -4.802 11.465 2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -5.733 11.268 1.469 1.00 0.00 H new ATOM 434 N CYS A 76 -5.424 13.995 3.312 1.00 0.00 N ATOM 435 CA CYS A 76 -5.596 14.392 4.704 1.00 0.00 C ATOM 436 C CYS A 76 -4.968 13.372 5.646 1.00 0.00 C ATOM 437 O CYS A 76 -4.745 12.221 5.270 1.00 0.00 O ATOM 438 CB CYS A 76 -7.083 14.552 5.028 1.00 0.00 C ATOM 439 SG CYS A 76 -7.985 15.590 3.854 1.00 0.00 S ATOM 0 H CYS A 76 -6.290 13.741 2.837 1.00 0.00 H new ATOM 0 HA CYS A 76 -5.092 15.348 4.847 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.546 13.566 5.056 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.183 14.979 6.026 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.130 14.950 2.732 1.00 0.00 H new ATOM 444 N GLU A 77 -4.690 13.798 6.874 1.00 0.00 N ATOM 445 CA GLU A 77 -4.093 12.916 7.870 1.00 0.00 C ATOM 446 C GLU A 77 -5.016 11.739 8.166 1.00 0.00 C ATOM 447 O GLU A 77 -4.562 10.608 8.340 1.00 0.00 O ATOM 448 CB GLU A 77 -3.799 13.688 9.158 1.00 0.00 C ATOM 449 CG GLU A 77 -2.790 12.999 10.060 1.00 0.00 C ATOM 450 CD GLU A 77 -3.445 12.261 11.212 1.00 0.00 C ATOM 451 OE1 GLU A 77 -4.653 11.960 11.112 1.00 0.00 O ATOM 452 OE2 GLU A 77 -2.749 11.984 12.212 1.00 0.00 O ATOM 0 H GLU A 77 -4.868 14.747 7.203 1.00 0.00 H new ATOM 0 HA GLU A 77 -3.156 12.531 7.468 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -3.427 14.680 8.901 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.729 13.829 9.708 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.202 12.296 9.470 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.096 13.741 10.456 1.00 0.00 H new ATOM 459 N VAL A 78 -6.315 12.016 8.220 1.00 0.00 N ATOM 460 CA VAL A 78 -7.307 10.983 8.489 1.00 0.00 C ATOM 461 C VAL A 78 -7.486 10.071 7.279 1.00 0.00 C ATOM 462 O VAL A 78 -7.802 8.890 7.419 1.00 0.00 O ATOM 463 CB VAL A 78 -8.671 11.595 8.859 1.00 0.00 C ATOM 464 CG1 VAL A 78 -9.634 10.515 9.326 1.00 0.00 C ATOM 465 CG2 VAL A 78 -8.505 12.672 9.924 1.00 0.00 C ATOM 0 H VAL A 78 -6.705 12.948 8.081 1.00 0.00 H new ATOM 0 HA VAL A 78 -6.938 10.401 9.333 1.00 0.00 H new ATOM 0 HB VAL A 78 -9.091 12.061 7.968 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -10.592 10.968 9.583 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -9.779 9.787 8.528 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -9.222 10.015 10.203 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -9.480 13.092 10.172 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -8.061 12.234 10.818 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -7.856 13.461 9.545 1.00 0.00 H new ATOM 475 N HIS A 79 -7.283 10.633 6.091 1.00 0.00 N ATOM 476 CA HIS A 79 -7.423 9.877 4.852 1.00 0.00 C ATOM 477 C HIS A 79 -6.132 9.134 4.515 1.00 0.00 C ATOM 478 O HIS A 79 -6.157 8.100 3.848 1.00 0.00 O ATOM 479 CB HIS A 79 -7.804 10.811 3.704 1.00 0.00 C ATOM 480 CG HIS A 79 -9.278 11.053 3.596 1.00 0.00 C ATOM 481 ND1 HIS A 79 -10.329 10.239 3.853 1.00 0.00 N flip ATOM 482 CD2 HIS A 79 -9.818 12.251 3.177 1.00 0.00 C flip ATOM 483 CE1 HIS A 79 -11.472 10.953 3.590 1.00 0.00 C flip ATOM 484 NE2 HIS A 79 -11.137 12.165 3.184 1.00 0.00 N flip ATOM 0 H HIS A 79 -7.021 11.610 5.961 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.215 9.141 4.992 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.296 11.766 3.839 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -7.444 10.388 2.767 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -10.281 9.274 4.181 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -9.251 13.124 2.888 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -12.481 10.584 3.698 1.00 0.00 H new ATOM 491 N ALA A 80 -5.005 9.668 4.977 1.00 0.00 N ATOM 492 CA ALA A 80 -3.707 9.056 4.722 1.00 0.00 C ATOM 493 C ALA A 80 -3.331 8.056 5.814 1.00 0.00 C ATOM 494 O ALA A 80 -2.183 7.619 5.895 1.00 0.00 O ATOM 495 CB ALA A 80 -2.635 10.129 4.598 1.00 0.00 C ATOM 0 H ALA A 80 -4.966 10.524 5.530 1.00 0.00 H new ATOM 0 HA ALA A 80 -3.777 8.509 3.782 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.670 9.659 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.882 10.797 3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -2.584 10.701 5.525 1.00 0.00 H new ATOM 501 N LYS A 81 -4.299 7.696 6.653 1.00 0.00 N ATOM 502 CA LYS A 81 -4.058 6.748 7.734 1.00 0.00 C ATOM 503 C LYS A 81 -5.365 6.124 8.216 1.00 0.00 C ATOM 504 O LYS A 81 -5.485 5.730 9.375 1.00 0.00 O ATOM 505 CB LYS A 81 -3.346 7.442 8.899 1.00 0.00 C ATOM 506 CG LYS A 81 -1.937 6.926 9.143 1.00 0.00 C ATOM 507 CD LYS A 81 -1.038 8.013 9.711 1.00 0.00 C ATOM 508 CE LYS A 81 -0.161 8.633 8.635 1.00 0.00 C ATOM 509 NZ LYS A 81 -0.358 10.107 8.540 1.00 0.00 N ATOM 0 H LYS A 81 -5.256 8.046 6.604 1.00 0.00 H new ATOM 0 HA LYS A 81 -3.420 5.952 7.350 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -3.303 8.513 8.702 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -3.935 7.308 9.806 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -1.971 6.083 9.833 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -1.517 6.556 8.208 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.650 8.787 10.173 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -0.409 7.593 10.496 1.00 0.00 H new ATOM 0 HE2 LYS A 81 0.886 8.420 8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -0.387 8.174 7.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 0.257 10.492 7.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -1.351 10.310 8.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -0.118 10.549 9.450 1.00 0.00 H new ATOM 523 N ALA A 82 -6.341 6.037 7.317 1.00 0.00 N ATOM 524 CA ALA A 82 -7.638 5.459 7.652 1.00 0.00 C ATOM 525 C ALA A 82 -7.655 3.958 7.388 1.00 0.00 C ATOM 526 O ALA A 82 -6.619 3.354 7.110 1.00 0.00 O ATOM 527 CB ALA A 82 -8.741 6.152 6.864 1.00 0.00 C ATOM 0 H ALA A 82 -6.259 6.359 6.353 1.00 0.00 H new ATOM 0 HA ALA A 82 -7.815 5.613 8.716 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -9.704 5.712 7.122 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -8.750 7.214 7.108 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -8.559 6.026 5.797 1.00 0.00 H new ATOM 533 N SER A 83 -8.840 3.362 7.474 1.00 0.00 N ATOM 534 CA SER A 83 -8.995 1.930 7.242 1.00 0.00 C ATOM 535 C SER A 83 -9.738 1.671 5.935 1.00 0.00 C ATOM 536 O SER A 83 -9.507 0.663 5.267 1.00 0.00 O ATOM 537 CB SER A 83 -9.742 1.281 8.410 1.00 0.00 C ATOM 538 OG SER A 83 -8.865 0.505 9.208 1.00 0.00 O ATOM 0 H SER A 83 -9.707 3.848 7.703 1.00 0.00 H new ATOM 0 HA SER A 83 -8.002 1.487 7.167 1.00 0.00 H new ATOM 0 HB2 SER A 83 -10.208 2.053 9.022 1.00 0.00 H new ATOM 0 HB3 SER A 83 -10.544 0.650 8.027 1.00 0.00 H new ATOM 0 HG SER A 83 -9.366 0.103 9.948 1.00 0.00 H new ATOM 544 N SER A 84 -10.634 2.586 5.577 1.00 0.00 N ATOM 545 CA SER A 84 -11.412 2.457 4.351 1.00 0.00 C ATOM 546 C SER A 84 -12.227 3.720 4.089 1.00 0.00 C ATOM 547 O SER A 84 -13.199 3.999 4.792 1.00 0.00 O ATOM 548 CB SER A 84 -12.340 1.244 4.437 1.00 0.00 C ATOM 549 OG SER A 84 -12.765 1.019 5.769 1.00 0.00 O ATOM 0 H SER A 84 -10.839 3.425 6.120 1.00 0.00 H new ATOM 0 HA SER A 84 -10.718 2.316 3.522 1.00 0.00 H new ATOM 0 HB2 SER A 84 -13.208 1.401 3.797 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.823 0.360 4.063 1.00 0.00 H new ATOM 0 HG SER A 84 -13.358 0.239 5.796 1.00 0.00 H new ATOM 555 N VAL A 85 -11.825 4.477 3.075 1.00 0.00 N ATOM 556 CA VAL A 85 -12.518 5.711 2.722 1.00 0.00 C ATOM 557 C VAL A 85 -13.634 5.444 1.717 1.00 0.00 C ATOM 558 O VAL A 85 -13.614 4.441 1.004 1.00 0.00 O ATOM 559 CB VAL A 85 -11.551 6.755 2.129 1.00 0.00 C ATOM 560 CG1 VAL A 85 -12.202 8.129 2.096 1.00 0.00 C ATOM 561 CG2 VAL A 85 -10.251 6.795 2.922 1.00 0.00 C ATOM 0 H VAL A 85 -11.024 4.259 2.483 1.00 0.00 H new ATOM 0 HA VAL A 85 -12.944 6.106 3.644 1.00 0.00 H new ATOM 0 HB VAL A 85 -11.317 6.462 1.105 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.504 8.852 1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -13.101 8.091 1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.468 8.430 3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -9.582 7.538 2.487 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -10.464 7.060 3.957 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -9.775 5.815 2.890 1.00 0.00 H new ATOM 571 N PHE A 86 -14.606 6.348 1.665 1.00 0.00 N ATOM 572 CA PHE A 86 -15.732 6.211 0.748 1.00 0.00 C ATOM 573 C PHE A 86 -15.502 7.029 -0.520 1.00 0.00 C ATOM 574 O PHE A 86 -15.844 8.210 -0.578 1.00 0.00 O ATOM 575 CB PHE A 86 -17.027 6.655 1.429 1.00 0.00 C ATOM 576 CG PHE A 86 -18.231 5.863 1.004 1.00 0.00 C ATOM 577 CD1 PHE A 86 -18.190 4.478 0.979 1.00 0.00 C ATOM 578 CD2 PHE A 86 -19.402 6.503 0.633 1.00 0.00 C ATOM 579 CE1 PHE A 86 -19.295 3.745 0.588 1.00 0.00 C ATOM 580 CE2 PHE A 86 -20.512 5.776 0.242 1.00 0.00 C ATOM 581 CZ PHE A 86 -20.458 4.395 0.221 1.00 0.00 C ATOM 0 H PHE A 86 -14.637 7.185 2.248 1.00 0.00 H new ATOM 0 HA PHE A 86 -15.818 5.161 0.470 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -16.908 6.569 2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -17.200 7.709 1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -17.284 3.965 1.268 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -19.449 7.582 0.649 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -19.249 2.666 0.569 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -21.419 6.286 -0.046 1.00 0.00 H new ATOM 0 HZ PHE A 86 -21.324 3.825 -0.082 1.00 0.00 H new ATOM 591 N LEU A 87 -14.923 6.392 -1.532 1.00 0.00 N ATOM 592 CA LEU A 87 -14.651 7.060 -2.799 1.00 0.00 C ATOM 593 C LEU A 87 -15.593 6.564 -3.890 1.00 0.00 C ATOM 594 O LEU A 87 -15.575 5.387 -4.252 1.00 0.00 O ATOM 595 CB LEU A 87 -13.197 6.826 -3.220 1.00 0.00 C ATOM 596 CG LEU A 87 -12.202 7.877 -2.716 1.00 0.00 C ATOM 597 CD1 LEU A 87 -11.015 7.209 -2.036 1.00 0.00 C ATOM 598 CD2 LEU A 87 -11.731 8.758 -3.864 1.00 0.00 C ATOM 0 H LEU A 87 -14.633 5.415 -1.499 1.00 0.00 H new ATOM 0 HA LEU A 87 -14.816 8.128 -2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -12.883 5.847 -2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -13.150 6.795 -4.309 1.00 0.00 H new ATOM 0 HG LEU A 87 -12.708 8.505 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 87 -10.320 7.972 -1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -11.365 6.620 -1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -10.509 6.556 -2.747 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -11.025 9.499 -3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -11.243 8.142 -4.619 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -12.587 9.266 -4.308 1.00 0.00 H new ATOM 610 N SER A 88 -16.418 7.468 -4.410 1.00 0.00 N ATOM 611 CA SER A 88 -17.369 7.120 -5.459 1.00 0.00 C ATOM 612 C SER A 88 -18.333 6.039 -4.983 1.00 0.00 C ATOM 613 O SER A 88 -18.736 5.168 -5.755 1.00 0.00 O ATOM 614 CB SER A 88 -16.630 6.646 -6.711 1.00 0.00 C ATOM 615 OG SER A 88 -17.496 6.604 -7.832 1.00 0.00 O ATOM 0 H SER A 88 -16.447 8.446 -4.122 1.00 0.00 H new ATOM 0 HA SER A 88 -17.945 8.013 -5.703 1.00 0.00 H new ATOM 0 HB2 SER A 88 -15.795 7.315 -6.918 1.00 0.00 H new ATOM 0 HB3 SER A 88 -16.210 5.656 -6.535 1.00 0.00 H new ATOM 0 HG SER A 88 -18.277 6.050 -7.622 1.00 0.00 H new ATOM 621 N GLY A 89 -18.701 6.100 -3.707 1.00 0.00 N ATOM 622 CA GLY A 89 -19.615 5.121 -3.151 1.00 0.00 C ATOM 623 C GLY A 89 -19.014 3.730 -3.095 1.00 0.00 C ATOM 624 O GLY A 89 -19.711 2.736 -3.293 1.00 0.00 O ATOM 0 H GLY A 89 -18.382 6.811 -3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 89 -19.904 5.429 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 89 -20.525 5.096 -3.751 1.00 0.00 H new ATOM 628 N LEU A 90 -17.715 3.659 -2.825 1.00 0.00 N ATOM 629 CA LEU A 90 -17.018 2.380 -2.744 1.00 0.00 C ATOM 630 C LEU A 90 -16.145 2.316 -1.494 1.00 0.00 C ATOM 631 O LEU A 90 -16.224 3.183 -0.623 1.00 0.00 O ATOM 632 CB LEU A 90 -16.163 2.161 -3.995 1.00 0.00 C ATOM 633 CG LEU A 90 -16.482 0.884 -4.779 1.00 0.00 C ATOM 634 CD1 LEU A 90 -17.111 1.222 -6.124 1.00 0.00 C ATOM 635 CD2 LEU A 90 -15.227 0.047 -4.974 1.00 0.00 C ATOM 0 H LEU A 90 -17.123 4.473 -2.658 1.00 0.00 H new ATOM 0 HA LEU A 90 -17.765 1.588 -2.683 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -16.288 3.017 -4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -15.114 2.137 -3.701 1.00 0.00 H new ATOM 0 HG LEU A 90 -17.199 0.300 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -17.330 0.301 -6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -18.035 1.777 -5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -16.419 1.830 -6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -15.475 -0.855 -5.533 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -14.487 0.625 -5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -14.819 -0.229 -4.002 1.00 0.00 H new ATOM 647 N ASN A 91 -15.313 1.282 -1.412 1.00 0.00 N ATOM 648 CA ASN A 91 -14.424 1.105 -0.269 1.00 0.00 C ATOM 649 C ASN A 91 -12.969 1.013 -0.720 1.00 0.00 C ATOM 650 O ASN A 91 -12.437 -0.078 -0.914 1.00 0.00 O ATOM 651 CB ASN A 91 -14.807 -0.154 0.510 1.00 0.00 C ATOM 652 CG ASN A 91 -16.279 -0.184 0.876 1.00 0.00 C ATOM 653 OD1 ASN A 91 -16.843 0.822 1.305 1.00 0.00 O ATOM 654 ND2 ASN A 91 -16.906 -1.341 0.705 1.00 0.00 N ATOM 0 H ASN A 91 -15.236 0.555 -2.123 1.00 0.00 H new ATOM 0 HA ASN A 91 -14.531 1.974 0.380 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -14.566 -1.034 -0.086 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -14.208 -0.211 1.419 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -17.897 -1.422 0.932 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -16.397 -2.149 0.346 1.00 0.00 H new ATOM 661 N GLN A 92 -12.334 2.170 -0.884 1.00 0.00 N ATOM 662 CA GLN A 92 -10.941 2.219 -1.312 1.00 0.00 C ATOM 663 C GLN A 92 -10.022 2.544 -0.139 1.00 0.00 C ATOM 664 O GLN A 92 -10.481 2.964 0.924 1.00 0.00 O ATOM 665 CB GLN A 92 -10.763 3.262 -2.417 1.00 0.00 C ATOM 666 CG GLN A 92 -11.123 2.748 -3.802 1.00 0.00 C ATOM 667 CD GLN A 92 -11.957 3.739 -4.593 1.00 0.00 C ATOM 668 OE1 GLN A 92 -13.115 3.473 -4.914 1.00 0.00 O ATOM 669 NE2 GLN A 92 -11.370 4.886 -4.911 1.00 0.00 N ATOM 0 H GLN A 92 -12.761 3.083 -0.727 1.00 0.00 H new ATOM 0 HA GLN A 92 -10.671 1.237 -1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 92 -11.381 4.130 -2.189 1.00 0.00 H new ATOM 0 HB3 GLN A 92 -9.727 3.601 -2.422 1.00 0.00 H new ATOM 0 HG2 GLN A 92 -10.209 2.527 -4.353 1.00 0.00 H new ATOM 0 HG3 GLN A 92 -11.672 1.811 -3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 92 -10.408 5.063 -4.623 1.00 0.00 H new ATOM 0 HE22 GLN A 92 -11.881 5.590 -5.443 1.00 0.00 H new ATOM 678 N ARG A 93 -8.723 2.348 -0.339 1.00 0.00 N ATOM 679 CA ARG A 93 -7.740 2.621 0.703 1.00 0.00 C ATOM 680 C ARG A 93 -6.533 3.359 0.130 1.00 0.00 C ATOM 681 O ARG A 93 -6.110 3.097 -0.996 1.00 0.00 O ATOM 682 CB ARG A 93 -7.292 1.314 1.365 1.00 0.00 C ATOM 683 CG ARG A 93 -7.591 1.255 2.854 1.00 0.00 C ATOM 684 CD ARG A 93 -6.635 2.130 3.649 1.00 0.00 C ATOM 685 NE ARG A 93 -5.250 1.679 3.529 1.00 0.00 N ATOM 686 CZ ARG A 93 -4.196 2.438 3.818 1.00 0.00 C ATOM 687 NH1 ARG A 93 -4.363 3.685 4.245 1.00 0.00 N ATOM 688 NH2 ARG A 93 -2.972 1.950 3.681 1.00 0.00 N ATOM 0 H ARG A 93 -8.327 2.001 -1.213 1.00 0.00 H new ATOM 0 HA ARG A 93 -8.207 3.257 1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 93 -7.785 0.478 0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 93 -6.220 1.187 1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 93 -8.616 1.578 3.033 1.00 0.00 H new ATOM 0 HG3 ARG A 93 -7.516 0.224 3.201 1.00 0.00 H new ATOM 0 HD2 ARG A 93 -6.712 3.160 3.301 1.00 0.00 H new ATOM 0 HD3 ARG A 93 -6.928 2.126 4.699 1.00 0.00 H new ATOM 0 HE ARG A 93 -5.082 0.727 3.205 1.00 0.00 H new ATOM 0 HH11 ARG A 93 -5.303 4.066 4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 93 -3.551 4.262 4.465 1.00 0.00 H new ATOM 0 HH21 ARG A 93 -2.838 0.993 3.354 1.00 0.00 H new ATOM 0 HH22 ARG A 93 -2.164 2.531 3.902 1.00 0.00 H new ATOM 702 N PHE A 94 -5.985 4.282 0.912 1.00 0.00 N ATOM 703 CA PHE A 94 -4.829 5.059 0.484 1.00 0.00 C ATOM 704 C PHE A 94 -3.570 4.198 0.467 1.00 0.00 C ATOM 705 O PHE A 94 -3.139 3.690 1.504 1.00 0.00 O ATOM 706 CB PHE A 94 -4.624 6.262 1.406 1.00 0.00 C ATOM 707 CG PHE A 94 -3.521 7.179 0.963 1.00 0.00 C ATOM 708 CD1 PHE A 94 -3.512 7.704 -0.320 1.00 0.00 C ATOM 709 CD2 PHE A 94 -2.494 7.519 1.828 1.00 0.00 C ATOM 710 CE1 PHE A 94 -2.498 8.548 -0.731 1.00 0.00 C ATOM 711 CE2 PHE A 94 -1.477 8.363 1.423 1.00 0.00 C ATOM 712 CZ PHE A 94 -1.479 8.877 0.141 1.00 0.00 C ATOM 0 H PHE A 94 -6.323 4.510 1.847 1.00 0.00 H new ATOM 0 HA PHE A 94 -5.019 5.415 -0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 94 -5.554 6.828 1.463 1.00 0.00 H new ATOM 0 HB3 PHE A 94 -4.406 5.905 2.412 1.00 0.00 H new ATOM 0 HD1 PHE A 94 -4.307 7.450 -1.006 1.00 0.00 H new ATOM 0 HD2 PHE A 94 -2.488 7.120 2.831 1.00 0.00 H new ATOM 0 HE1 PHE A 94 -2.502 8.950 -1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 94 -0.682 8.620 2.108 1.00 0.00 H new ATOM 0 HZ PHE A 94 -0.685 9.535 -0.179 1.00 0.00 H new ATOM 722 N CYS A 95 -2.983 4.038 -0.714 1.00 0.00 N ATOM 723 CA CYS A 95 -1.773 3.239 -0.863 1.00 0.00 C ATOM 724 C CYS A 95 -0.531 4.124 -0.837 1.00 0.00 C ATOM 725 O CYS A 95 -0.217 4.799 -1.816 1.00 0.00 O ATOM 726 CB CYS A 95 -1.819 2.445 -2.172 1.00 0.00 C ATOM 727 SG CYS A 95 -0.341 1.452 -2.491 1.00 0.00 S ATOM 0 H CYS A 95 -3.326 4.451 -1.581 1.00 0.00 H new ATOM 0 HA CYS A 95 -1.721 2.544 -0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.688 1.787 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.962 3.139 -3.000 1.00 0.00 H new ATOM 0 HG CYS A 95 -0.159 1.344 -3.774 1.00 0.00 H new ATOM 732 N GLN A 96 0.173 4.116 0.291 1.00 0.00 N ATOM 733 CA GLN A 96 1.381 4.916 0.444 1.00 0.00 C ATOM 734 C GLN A 96 2.475 4.442 -0.508 1.00 0.00 C ATOM 735 O GLN A 96 3.357 5.212 -0.887 1.00 0.00 O ATOM 736 CB GLN A 96 1.882 4.851 1.887 1.00 0.00 C ATOM 737 CG GLN A 96 0.893 5.406 2.900 1.00 0.00 C ATOM 738 CD GLN A 96 0.076 4.320 3.572 1.00 0.00 C ATOM 739 OE1 GLN A 96 0.243 3.134 3.284 1.00 0.00 O ATOM 740 NE2 GLN A 96 -0.814 4.719 4.472 1.00 0.00 N ATOM 0 H GLN A 96 -0.073 3.564 1.112 1.00 0.00 H new ATOM 0 HA GLN A 96 1.134 5.949 0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 96 2.104 3.814 2.139 1.00 0.00 H new ATOM 0 HB3 GLN A 96 2.817 5.405 1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 96 1.434 5.971 3.659 1.00 0.00 H new ATOM 0 HG3 GLN A 96 0.221 6.105 2.401 1.00 0.00 H new ATOM 0 HE21 GLN A 96 -0.919 5.712 4.680 1.00 0.00 H new ATOM 0 HE22 GLN A 96 -1.393 4.033 4.956 1.00 0.00 H new ATOM 749 N GLN A 97 2.413 3.170 -0.890 1.00 0.00 N ATOM 750 CA GLN A 97 3.399 2.592 -1.795 1.00 0.00 C ATOM 751 C GLN A 97 3.452 3.361 -3.114 1.00 0.00 C ATOM 752 O GLN A 97 4.529 3.610 -3.654 1.00 0.00 O ATOM 753 CB GLN A 97 3.078 1.118 -2.058 1.00 0.00 C ATOM 754 CG GLN A 97 4.248 0.185 -1.792 1.00 0.00 C ATOM 755 CD GLN A 97 3.925 -1.262 -2.113 1.00 0.00 C ATOM 756 OE1 GLN A 97 3.590 -2.046 -1.225 1.00 0.00 O ATOM 757 NE2 GLN A 97 4.022 -1.621 -3.388 1.00 0.00 N ATOM 0 H GLN A 97 1.689 2.519 -0.586 1.00 0.00 H new ATOM 0 HA GLN A 97 4.377 2.664 -1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.237 0.820 -1.432 1.00 0.00 H new ATOM 0 HB3 GLN A 97 2.760 1.003 -3.094 1.00 0.00 H new ATOM 0 HG2 GLN A 97 5.104 0.503 -2.387 1.00 0.00 H new ATOM 0 HG3 GLN A 97 4.541 0.264 -0.745 1.00 0.00 H new ATOM 0 HE21 GLN A 97 4.303 -0.937 -4.090 1.00 0.00 H new ATOM 0 HE22 GLN A 97 3.815 -2.581 -3.665 1.00 0.00 H new ATOM 766 N CYS A 98 2.282 3.733 -3.627 1.00 0.00 N ATOM 767 CA CYS A 98 2.202 4.475 -4.884 1.00 0.00 C ATOM 768 C CYS A 98 1.562 5.847 -4.682 1.00 0.00 C ATOM 769 O CYS A 98 1.365 6.592 -5.639 1.00 0.00 O ATOM 770 CB CYS A 98 1.401 3.683 -5.923 1.00 0.00 C ATOM 771 SG CYS A 98 1.719 1.902 -5.916 1.00 0.00 S ATOM 0 H CYS A 98 1.380 3.534 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 98 3.220 4.620 -5.245 1.00 0.00 H new ATOM 0 HB2 CYS A 98 0.338 3.850 -5.749 1.00 0.00 H new ATOM 0 HB3 CYS A 98 1.627 4.076 -6.914 1.00 0.00 H new ATOM 0 HG CYS A 98 0.992 1.328 -6.828 1.00 0.00 H new ATOM 776 N SER A 99 1.230 6.177 -3.436 1.00 0.00 N ATOM 777 CA SER A 99 0.609 7.461 -3.124 1.00 0.00 C ATOM 778 C SER A 99 -0.764 7.603 -3.786 1.00 0.00 C ATOM 779 O SER A 99 -1.386 8.663 -3.713 1.00 0.00 O ATOM 780 CB SER A 99 1.518 8.611 -3.565 1.00 0.00 C ATOM 781 OG SER A 99 1.186 9.813 -2.893 1.00 0.00 O ATOM 0 H SER A 99 1.381 5.574 -2.627 1.00 0.00 H new ATOM 0 HA SER A 99 0.468 7.502 -2.044 1.00 0.00 H new ATOM 0 HB2 SER A 99 2.558 8.354 -3.363 1.00 0.00 H new ATOM 0 HB3 SER A 99 1.429 8.756 -4.642 1.00 0.00 H new ATOM 0 HG SER A 99 2.003 10.232 -2.549 1.00 0.00 H new ATOM 787 N ARG A 100 -1.238 6.536 -4.426 1.00 0.00 N ATOM 788 CA ARG A 100 -2.538 6.560 -5.091 1.00 0.00 C ATOM 789 C ARG A 100 -3.599 5.877 -4.233 1.00 0.00 C ATOM 790 O ARG A 100 -3.359 5.557 -3.069 1.00 0.00 O ATOM 791 CB ARG A 100 -2.452 5.870 -6.455 1.00 0.00 C ATOM 792 CG ARG A 100 -1.265 6.319 -7.292 1.00 0.00 C ATOM 793 CD ARG A 100 -1.690 7.240 -8.425 1.00 0.00 C ATOM 794 NE ARG A 100 -1.225 8.611 -8.221 1.00 0.00 N ATOM 795 CZ ARG A 100 0.037 8.999 -8.391 1.00 0.00 C ATOM 796 NH1 ARG A 100 0.962 8.126 -8.770 1.00 0.00 N ATOM 797 NH2 ARG A 100 0.374 10.264 -8.183 1.00 0.00 N ATOM 0 H ARG A 100 -0.743 5.647 -4.498 1.00 0.00 H new ATOM 0 HA ARG A 100 -2.824 7.602 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -2.392 4.792 -6.304 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -3.370 6.064 -7.009 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -0.545 6.834 -6.656 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -0.759 5.446 -7.704 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -1.296 6.860 -9.368 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -2.777 7.235 -8.508 1.00 0.00 H new ATOM 0 HE ARG A 100 -1.908 9.311 -7.931 1.00 0.00 H new ATOM 0 HH11 ARG A 100 0.708 7.152 -8.933 1.00 0.00 H new ATOM 0 HH12 ARG A 100 1.927 8.429 -8.899 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -0.333 10.939 -7.893 1.00 0.00 H new ATOM 0 HH22 ARG A 100 1.341 10.562 -8.313 1.00 0.00 H new ATOM 811 N PHE A 101 -4.772 5.655 -4.819 1.00 0.00 N ATOM 812 CA PHE A 101 -5.870 5.007 -4.111 1.00 0.00 C ATOM 813 C PHE A 101 -6.254 3.696 -4.793 1.00 0.00 C ATOM 814 O PHE A 101 -6.595 3.679 -5.975 1.00 0.00 O ATOM 815 CB PHE A 101 -7.083 5.937 -4.047 1.00 0.00 C ATOM 816 CG PHE A 101 -7.161 6.734 -2.775 1.00 0.00 C ATOM 817 CD1 PHE A 101 -6.401 7.881 -2.614 1.00 0.00 C ATOM 818 CD2 PHE A 101 -7.995 6.335 -1.743 1.00 0.00 C ATOM 819 CE1 PHE A 101 -6.472 8.616 -1.445 1.00 0.00 C ATOM 820 CE2 PHE A 101 -8.070 7.066 -0.573 1.00 0.00 C ATOM 821 CZ PHE A 101 -7.308 8.208 -0.423 1.00 0.00 C ATOM 0 H PHE A 101 -4.986 5.914 -5.782 1.00 0.00 H new ATOM 0 HA PHE A 101 -5.538 4.786 -3.097 1.00 0.00 H new ATOM 0 HB2 PHE A 101 -7.051 6.622 -4.894 1.00 0.00 H new ATOM 0 HB3 PHE A 101 -7.992 5.344 -4.151 1.00 0.00 H new ATOM 0 HD1 PHE A 101 -5.746 8.204 -3.410 1.00 0.00 H new ATOM 0 HD2 PHE A 101 -8.593 5.443 -1.854 1.00 0.00 H new ATOM 0 HE1 PHE A 101 -5.875 9.508 -1.331 1.00 0.00 H new ATOM 0 HE2 PHE A 101 -8.724 6.745 0.224 1.00 0.00 H new ATOM 0 HZ PHE A 101 -7.365 8.781 0.491 1.00 0.00 H new ATOM 831 N HIS A 102 -6.192 2.603 -4.041 1.00 0.00 N ATOM 832 CA HIS A 102 -6.531 1.288 -4.575 1.00 0.00 C ATOM 833 C HIS A 102 -7.699 0.673 -3.812 1.00 0.00 C ATOM 834 O HIS A 102 -7.816 0.834 -2.597 1.00 0.00 O ATOM 835 CB HIS A 102 -5.313 0.363 -4.510 1.00 0.00 C ATOM 836 CG HIS A 102 -4.091 0.950 -5.145 1.00 0.00 C ATOM 837 ND1 HIS A 102 -4.143 1.860 -6.180 1.00 0.00 N ATOM 838 CD2 HIS A 102 -2.775 0.757 -4.883 1.00 0.00 C ATOM 839 CE1 HIS A 102 -2.916 2.203 -6.528 1.00 0.00 C ATOM 840 NE2 HIS A 102 -2.068 1.548 -5.755 1.00 0.00 N ATOM 0 H HIS A 102 -5.910 2.601 -3.061 1.00 0.00 H new ATOM 0 HA HIS A 102 -6.831 1.410 -5.616 1.00 0.00 H new ATOM 0 HB2 HIS A 102 -5.097 0.131 -3.467 1.00 0.00 H new ATOM 0 HB3 HIS A 102 -5.554 -0.579 -5.003 1.00 0.00 H new ATOM 0 HD1 HIS A 102 -4.997 2.214 -6.610 1.00 0.00 H new ATOM 0 HD2 HIS A 102 -2.360 0.104 -4.130 1.00 0.00 H new ATOM 0 HE1 HIS A 102 -2.651 2.899 -7.310 1.00 0.00 H new ATOM 848 N ASP A 103 -8.565 -0.031 -4.536 1.00 0.00 N ATOM 849 CA ASP A 103 -9.730 -0.669 -3.932 1.00 0.00 C ATOM 850 C ASP A 103 -9.318 -1.627 -2.818 1.00 0.00 C ATOM 851 O ASP A 103 -8.154 -2.013 -2.715 1.00 0.00 O ATOM 852 CB ASP A 103 -10.532 -1.423 -4.995 1.00 0.00 C ATOM 853 CG ASP A 103 -11.989 -1.584 -4.614 1.00 0.00 C ATOM 854 OD1 ASP A 103 -12.596 -0.595 -4.154 1.00 0.00 O ATOM 855 OD2 ASP A 103 -12.526 -2.702 -4.777 1.00 0.00 O ATOM 0 H ASP A 103 -8.481 -0.174 -5.542 1.00 0.00 H new ATOM 0 HA ASP A 103 -10.353 0.113 -3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -10.464 -0.890 -5.943 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -10.089 -2.407 -5.150 1.00 0.00 H new ATOM 860 N LEU A 104 -10.283 -2.008 -1.988 1.00 0.00 N ATOM 861 CA LEU A 104 -10.027 -2.922 -0.880 1.00 0.00 C ATOM 862 C LEU A 104 -9.875 -4.360 -1.373 1.00 0.00 C ATOM 863 O LEU A 104 -9.324 -5.208 -0.672 1.00 0.00 O ATOM 864 CB LEU A 104 -11.160 -2.841 0.146 1.00 0.00 C ATOM 865 CG LEU A 104 -11.003 -1.742 1.198 1.00 0.00 C ATOM 866 CD1 LEU A 104 -12.154 -1.786 2.192 1.00 0.00 C ATOM 867 CD2 LEU A 104 -9.670 -1.881 1.918 1.00 0.00 C ATOM 0 H LEU A 104 -11.252 -1.697 -2.062 1.00 0.00 H new ATOM 0 HA LEU A 104 -9.091 -2.622 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -12.099 -2.684 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -11.238 -3.802 0.655 1.00 0.00 H new ATOM 0 HG LEU A 104 -11.023 -0.776 0.693 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -12.025 -0.997 2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -13.096 -1.638 1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -12.166 -2.755 2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -9.575 -1.091 2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -9.622 -2.852 2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -8.857 -1.800 1.197 1.00 0.00 H new ATOM 879 N GLN A 105 -10.365 -4.629 -2.580 1.00 0.00 N ATOM 880 CA GLN A 105 -10.281 -5.967 -3.158 1.00 0.00 C ATOM 881 C GLN A 105 -8.995 -6.146 -3.964 1.00 0.00 C ATOM 882 O GLN A 105 -8.891 -7.060 -4.782 1.00 0.00 O ATOM 883 CB GLN A 105 -11.496 -6.235 -4.049 1.00 0.00 C ATOM 884 CG GLN A 105 -12.635 -6.937 -3.328 1.00 0.00 C ATOM 885 CD GLN A 105 -13.708 -7.433 -4.278 1.00 0.00 C ATOM 886 OE1 GLN A 105 -14.889 -7.125 -4.113 1.00 0.00 O ATOM 887 NE2 GLN A 105 -13.303 -8.204 -5.280 1.00 0.00 N ATOM 0 H GLN A 105 -10.824 -3.940 -3.176 1.00 0.00 H new ATOM 0 HA GLN A 105 -10.270 -6.685 -2.338 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -11.859 -5.288 -4.449 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -11.186 -6.842 -4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -12.238 -7.780 -2.762 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -13.081 -6.252 -2.607 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -12.314 -8.434 -5.379 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -13.981 -8.566 -5.951 1.00 0.00 H new ATOM 896 N GLU A 106 -8.018 -5.272 -3.734 1.00 0.00 N ATOM 897 CA GLU A 106 -6.746 -5.345 -4.442 1.00 0.00 C ATOM 898 C GLU A 106 -5.629 -5.801 -3.509 1.00 0.00 C ATOM 899 O GLU A 106 -4.673 -6.447 -3.937 1.00 0.00 O ATOM 900 CB GLU A 106 -6.395 -3.984 -5.049 1.00 0.00 C ATOM 901 CG GLU A 106 -7.013 -3.751 -6.418 1.00 0.00 C ATOM 902 CD GLU A 106 -6.105 -4.191 -7.549 1.00 0.00 C ATOM 903 OE1 GLU A 106 -6.031 -5.411 -7.811 1.00 0.00 O ATOM 904 OE2 GLU A 106 -5.468 -3.317 -8.173 1.00 0.00 O ATOM 0 H GLU A 106 -8.084 -4.506 -3.063 1.00 0.00 H new ATOM 0 HA GLU A 106 -6.848 -6.077 -5.243 1.00 0.00 H new ATOM 0 HB2 GLU A 106 -6.726 -3.197 -4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 106 -5.311 -3.900 -5.130 1.00 0.00 H new ATOM 0 HG2 GLU A 106 -7.957 -4.292 -6.483 1.00 0.00 H new ATOM 0 HG3 GLU A 106 -7.244 -2.692 -6.533 1.00 0.00 H new ATOM 911 N PHE A 107 -5.760 -5.465 -2.229 1.00 0.00 N ATOM 912 CA PHE A 107 -4.763 -5.840 -1.234 1.00 0.00 C ATOM 913 C PHE A 107 -4.983 -7.272 -0.757 1.00 0.00 C ATOM 914 O PHE A 107 -6.111 -7.680 -0.482 1.00 0.00 O ATOM 915 CB PHE A 107 -4.816 -4.882 -0.043 1.00 0.00 C ATOM 916 CG PHE A 107 -4.828 -3.433 -0.437 1.00 0.00 C ATOM 917 CD1 PHE A 107 -3.641 -2.737 -0.605 1.00 0.00 C ATOM 918 CD2 PHE A 107 -6.025 -2.765 -0.636 1.00 0.00 C ATOM 919 CE1 PHE A 107 -3.649 -1.403 -0.966 1.00 0.00 C ATOM 920 CE2 PHE A 107 -6.039 -1.430 -0.997 1.00 0.00 C ATOM 921 CZ PHE A 107 -4.849 -0.749 -1.163 1.00 0.00 C ATOM 0 H PHE A 107 -6.547 -4.934 -1.857 1.00 0.00 H new ATOM 0 HA PHE A 107 -3.780 -5.777 -1.700 1.00 0.00 H new ATOM 0 HB2 PHE A 107 -5.707 -5.097 0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 107 -3.956 -5.068 0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 107 -2.699 -3.243 -0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 107 -6.958 -3.293 -0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 107 -2.717 -0.872 -1.094 1.00 0.00 H new ATOM 0 HE2 PHE A 107 -6.979 -0.921 -1.149 1.00 0.00 H new ATOM 0 HZ PHE A 107 -4.857 0.293 -1.446 1.00 0.00 H new ATOM 931 N ASP A 108 -3.896 -8.032 -0.664 1.00 0.00 N ATOM 932 CA ASP A 108 -3.969 -9.419 -0.218 1.00 0.00 C ATOM 933 C ASP A 108 -3.534 -9.547 1.237 1.00 0.00 C ATOM 934 O ASP A 108 -2.737 -8.747 1.729 1.00 0.00 O ATOM 935 CB ASP A 108 -3.095 -10.309 -1.105 1.00 0.00 C ATOM 936 CG ASP A 108 -1.656 -9.835 -1.159 1.00 0.00 C ATOM 937 OD1 ASP A 108 -1.438 -8.611 -1.271 1.00 0.00 O ATOM 938 OD2 ASP A 108 -0.747 -10.689 -1.089 1.00 0.00 O ATOM 0 H ASP A 108 -2.955 -7.711 -0.891 1.00 0.00 H new ATOM 0 HA ASP A 108 -5.006 -9.745 -0.297 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -3.124 -11.332 -0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -3.507 -10.328 -2.114 1.00 0.00 H new ATOM 943 N GLU A 109 -4.059 -10.556 1.923 1.00 0.00 N ATOM 944 CA GLU A 109 -3.723 -10.785 3.323 1.00 0.00 C ATOM 945 C GLU A 109 -4.120 -9.584 4.178 1.00 0.00 C ATOM 946 O GLU A 109 -4.900 -8.735 3.745 1.00 0.00 O ATOM 947 CB GLU A 109 -2.224 -11.062 3.469 1.00 0.00 C ATOM 948 CG GLU A 109 -1.680 -12.027 2.429 1.00 0.00 C ATOM 949 CD GLU A 109 -0.306 -12.558 2.790 1.00 0.00 C ATOM 950 OE1 GLU A 109 0.058 -12.499 3.984 1.00 0.00 O ATOM 951 OE2 GLU A 109 0.406 -13.031 1.880 1.00 0.00 O ATOM 0 H GLU A 109 -4.719 -11.228 1.532 1.00 0.00 H new ATOM 0 HA GLU A 109 -4.280 -11.655 3.671 1.00 0.00 H new ATOM 0 HB2 GLU A 109 -1.680 -10.120 3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 109 -2.033 -11.466 4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 109 -2.371 -12.863 2.317 1.00 0.00 H new ATOM 0 HG3 GLU A 109 -1.629 -11.524 1.463 1.00 0.00 H new ATOM 958 N ALA A 110 -3.581 -9.518 5.391 1.00 0.00 N ATOM 959 CA ALA A 110 -3.881 -8.419 6.302 1.00 0.00 C ATOM 960 C ALA A 110 -2.837 -7.312 6.193 1.00 0.00 C ATOM 961 O ALA A 110 -2.437 -6.723 7.197 1.00 0.00 O ATOM 962 CB ALA A 110 -3.968 -8.929 7.732 1.00 0.00 C ATOM 0 H ALA A 110 -2.934 -10.212 5.766 1.00 0.00 H new ATOM 0 HA ALA A 110 -4.846 -7.998 6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 110 -4.192 -8.099 8.401 1.00 0.00 H new ATOM 0 HB2 ALA A 110 -4.758 -9.677 7.804 1.00 0.00 H new ATOM 0 HB3 ALA A 110 -3.016 -9.378 8.017 1.00 0.00 H new ATOM 968 N LYS A 111 -2.400 -7.035 4.969 1.00 0.00 N ATOM 969 CA LYS A 111 -1.403 -5.998 4.730 1.00 0.00 C ATOM 970 C LYS A 111 -2.057 -4.728 4.195 1.00 0.00 C ATOM 971 O LYS A 111 -2.946 -4.786 3.346 1.00 0.00 O ATOM 972 CB LYS A 111 -0.345 -6.495 3.742 1.00 0.00 C ATOM 973 CG LYS A 111 0.645 -7.474 4.351 1.00 0.00 C ATOM 974 CD LYS A 111 1.464 -8.176 3.280 1.00 0.00 C ATOM 975 CE LYS A 111 2.589 -8.999 3.889 1.00 0.00 C ATOM 976 NZ LYS A 111 3.326 -9.779 2.858 1.00 0.00 N ATOM 0 H LYS A 111 -2.720 -7.514 4.127 1.00 0.00 H new ATOM 0 HA LYS A 111 -0.922 -5.766 5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -0.844 -6.973 2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 111 0.201 -5.639 3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 111 1.312 -6.943 5.031 1.00 0.00 H new ATOM 0 HG3 LYS A 111 0.108 -8.215 4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 111 0.815 -8.824 2.691 1.00 0.00 H new ATOM 0 HD3 LYS A 111 1.881 -7.437 2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 111 3.282 -8.338 4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 111 2.178 -9.680 4.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 4.084 -10.326 3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 2.670 -10.428 2.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 3.740 -9.128 2.160 1.00 0.00 H new ATOM 990 N ARG A 112 -1.612 -3.583 4.699 1.00 0.00 N ATOM 991 CA ARG A 112 -2.154 -2.299 4.271 1.00 0.00 C ATOM 992 C ARG A 112 -1.262 -1.652 3.217 1.00 0.00 C ATOM 993 O ARG A 112 -1.112 -0.431 3.181 1.00 0.00 O ATOM 994 CB ARG A 112 -2.308 -1.362 5.471 1.00 0.00 C ATOM 995 CG ARG A 112 -1.052 -1.255 6.322 1.00 0.00 C ATOM 996 CD ARG A 112 -1.080 -2.243 7.479 1.00 0.00 C ATOM 997 NE ARG A 112 -1.658 -1.656 8.685 1.00 0.00 N ATOM 998 CZ ARG A 112 -2.121 -2.372 9.709 1.00 0.00 C ATOM 999 NH1 ARG A 112 -2.074 -3.698 9.675 1.00 0.00 N ATOM 1000 NH2 ARG A 112 -2.631 -1.759 10.768 1.00 0.00 N ATOM 0 H ARG A 112 -0.878 -3.517 5.404 1.00 0.00 H new ATOM 0 HA ARG A 112 -3.134 -2.477 3.829 1.00 0.00 H new ATOM 0 HB2 ARG A 112 -2.581 -0.369 5.114 1.00 0.00 H new ATOM 0 HB3 ARG A 112 -3.130 -1.714 6.094 1.00 0.00 H new ATOM 0 HG2 ARG A 112 -0.174 -1.442 5.703 1.00 0.00 H new ATOM 0 HG3 ARG A 112 -0.959 -0.241 6.710 1.00 0.00 H new ATOM 0 HD2 ARG A 112 -1.657 -3.122 7.191 1.00 0.00 H new ATOM 0 HD3 ARG A 112 -0.066 -2.582 7.691 1.00 0.00 H new ATOM 0 HE ARG A 112 -1.710 -0.639 8.747 1.00 0.00 H new ATOM 0 HH11 ARG A 112 -1.682 -4.174 8.862 1.00 0.00 H new ATOM 0 HH12 ARG A 112 -2.430 -4.241 10.462 1.00 0.00 H new ATOM 0 HH21 ARG A 112 -2.669 -0.740 10.798 1.00 0.00 H new ATOM 0 HH22 ARG A 112 -2.986 -2.306 11.552 1.00 0.00 H new ATOM 1014 N SER A 113 -0.672 -2.479 2.360 1.00 0.00 N ATOM 1015 CA SER A 113 0.205 -1.983 1.305 1.00 0.00 C ATOM 1016 C SER A 113 -0.038 -2.728 -0.003 1.00 0.00 C ATOM 1017 O SER A 113 -0.591 -3.829 -0.012 1.00 0.00 O ATOM 1018 CB SER A 113 1.670 -2.125 1.721 1.00 0.00 C ATOM 1019 OG SER A 113 1.794 -2.254 3.127 1.00 0.00 O ATOM 0 H SER A 113 -0.785 -3.493 2.375 1.00 0.00 H new ATOM 0 HA SER A 113 -0.021 -0.928 1.148 1.00 0.00 H new ATOM 0 HB2 SER A 113 2.106 -2.997 1.233 1.00 0.00 H new ATOM 0 HB3 SER A 113 2.233 -1.255 1.382 1.00 0.00 H new ATOM 0 HG SER A 113 2.740 -2.345 3.365 1.00 0.00 H new ATOM 1025 N CYS A 114 0.379 -2.119 -1.107 1.00 0.00 N ATOM 1026 CA CYS A 114 0.212 -2.716 -2.429 1.00 0.00 C ATOM 1027 C CYS A 114 0.839 -4.106 -2.486 1.00 0.00 C ATOM 1028 O CYS A 114 1.348 -4.610 -1.484 1.00 0.00 O ATOM 1029 CB CYS A 114 0.841 -1.814 -3.491 1.00 0.00 C ATOM 1030 SG CYS A 114 -0.164 -1.592 -4.974 1.00 0.00 S ATOM 0 H CYS A 114 0.837 -1.208 -1.114 1.00 0.00 H new ATOM 0 HA CYS A 114 -0.855 -2.816 -2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 114 1.036 -0.837 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 114 1.805 -2.232 -3.780 1.00 0.00 H new ATOM 0 HG CYS A 114 0.458 -0.811 -5.807 1.00 0.00 H new ATOM 1035 N ARG A 115 0.800 -4.720 -3.664 1.00 0.00 N ATOM 1036 CA ARG A 115 1.366 -6.050 -3.853 1.00 0.00 C ATOM 1037 C ARG A 115 2.148 -6.140 -5.162 1.00 0.00 C ATOM 1038 O ARG A 115 2.486 -7.234 -5.616 1.00 0.00 O ATOM 1039 CB ARG A 115 0.256 -7.104 -3.837 1.00 0.00 C ATOM 1040 CG ARG A 115 -0.896 -6.788 -4.776 1.00 0.00 C ATOM 1041 CD ARG A 115 -0.690 -7.422 -6.142 1.00 0.00 C ATOM 1042 NE ARG A 115 -1.657 -6.934 -7.122 1.00 0.00 N ATOM 1043 CZ ARG A 115 -1.650 -5.700 -7.620 1.00 0.00 C ATOM 1044 NH1 ARG A 115 -0.731 -4.825 -7.233 1.00 0.00 N ATOM 1045 NH2 ARG A 115 -2.567 -5.339 -8.508 1.00 0.00 N ATOM 0 H ARG A 115 0.382 -4.317 -4.503 1.00 0.00 H new ATOM 0 HA ARG A 115 2.056 -6.239 -3.031 1.00 0.00 H new ATOM 0 HB2 ARG A 115 0.680 -8.071 -4.108 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.129 -7.199 -2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -1.829 -7.149 -4.343 1.00 0.00 H new ATOM 0 HG3 ARG A 115 -0.992 -5.708 -4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 115 0.320 -7.209 -6.492 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -0.776 -8.505 -6.056 1.00 0.00 H new ATOM 0 HE ARG A 115 -2.380 -7.577 -7.444 1.00 0.00 H new ATOM 0 HH11 ARG A 115 -0.024 -5.097 -6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -0.731 -3.881 -7.619 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -3.277 -6.007 -8.809 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -2.562 -4.393 -8.890 1.00 0.00 H new ATOM 1059 N ARG A 116 2.436 -4.989 -5.765 1.00 0.00 N ATOM 1060 CA ARG A 116 3.179 -4.950 -7.019 1.00 0.00 C ATOM 1061 C ARG A 116 4.679 -4.857 -6.757 1.00 0.00 C ATOM 1062 O ARG A 116 5.484 -5.418 -7.500 1.00 0.00 O ATOM 1063 CB ARG A 116 2.723 -3.764 -7.871 1.00 0.00 C ATOM 1064 CG ARG A 116 2.852 -4.005 -9.367 1.00 0.00 C ATOM 1065 CD ARG A 116 1.494 -4.195 -10.023 1.00 0.00 C ATOM 1066 NE ARG A 116 1.562 -5.097 -11.170 1.00 0.00 N ATOM 1067 CZ ARG A 116 1.600 -6.424 -11.070 1.00 0.00 C ATOM 1068 NH1 ARG A 116 1.578 -7.007 -9.879 1.00 0.00 N ATOM 1069 NH2 ARG A 116 1.660 -7.170 -12.165 1.00 0.00 N ATOM 0 H ARG A 116 2.166 -4.073 -5.405 1.00 0.00 H new ATOM 0 HA ARG A 116 2.978 -5.874 -7.561 1.00 0.00 H new ATOM 0 HB2 ARG A 116 1.683 -3.537 -7.636 1.00 0.00 H new ATOM 0 HB3 ARG A 116 3.310 -2.886 -7.601 1.00 0.00 H new ATOM 0 HG2 ARG A 116 3.365 -3.161 -9.829 1.00 0.00 H new ATOM 0 HG3 ARG A 116 3.468 -4.887 -9.542 1.00 0.00 H new ATOM 0 HD2 ARG A 116 0.790 -4.591 -9.291 1.00 0.00 H new ATOM 0 HD3 ARG A 116 1.108 -3.228 -10.345 1.00 0.00 H new ATOM 0 HE ARG A 116 1.582 -4.686 -12.103 1.00 0.00 H new ATOM 0 HH11 ARG A 116 1.532 -6.438 -9.034 1.00 0.00 H new ATOM 0 HH12 ARG A 116 1.607 -8.024 -9.808 1.00 0.00 H new ATOM 0 HH21 ARG A 116 1.677 -6.727 -13.084 1.00 0.00 H new ATOM 0 HH22 ARG A 116 1.689 -8.187 -12.088 1.00 0.00 H new ATOM 1083 N ARG A 117 5.044 -4.143 -5.699 1.00 0.00 N ATOM 1084 CA ARG A 117 6.447 -3.974 -5.337 1.00 0.00 C ATOM 1085 C ARG A 117 6.776 -4.740 -4.059 1.00 0.00 C ATOM 1086 O ARG A 117 7.887 -5.240 -3.893 1.00 0.00 O ATOM 1087 CB ARG A 117 6.772 -2.490 -5.154 1.00 0.00 C ATOM 1088 CG ARG A 117 8.234 -2.221 -4.835 1.00 0.00 C ATOM 1089 CD ARG A 117 8.455 -2.040 -3.342 1.00 0.00 C ATOM 1090 NE ARG A 117 9.623 -1.210 -3.057 1.00 0.00 N ATOM 1091 CZ ARG A 117 10.877 -1.646 -3.134 1.00 0.00 C ATOM 1092 NH1 ARG A 117 11.131 -2.901 -3.486 1.00 0.00 N ATOM 1093 NH2 ARG A 117 11.883 -0.825 -2.860 1.00 0.00 N ATOM 0 H ARG A 117 4.388 -3.671 -5.076 1.00 0.00 H new ATOM 0 HA ARG A 117 7.056 -4.376 -6.146 1.00 0.00 H new ATOM 0 HB2 ARG A 117 6.503 -1.953 -6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 117 6.154 -2.088 -4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 117 8.844 -3.049 -5.196 1.00 0.00 H new ATOM 0 HG3 ARG A 117 8.564 -1.327 -5.364 1.00 0.00 H new ATOM 0 HD2 ARG A 117 7.570 -1.585 -2.897 1.00 0.00 H new ATOM 0 HD3 ARG A 117 8.581 -3.016 -2.873 1.00 0.00 H new ATOM 0 HE ARG A 117 9.468 -0.240 -2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 117 10.362 -3.536 -3.699 1.00 0.00 H new ATOM 0 HH12 ARG A 117 12.095 -3.229 -3.543 1.00 0.00 H new ATOM 0 HH21 ARG A 117 11.694 0.140 -2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 117 12.845 -1.159 -2.919 1.00 0.00 H new ATOM 1107 N LEU A 118 5.801 -4.824 -3.160 1.00 0.00 N ATOM 1108 CA LEU A 118 5.987 -5.528 -1.897 1.00 0.00 C ATOM 1109 C LEU A 118 6.062 -7.035 -2.120 1.00 0.00 C ATOM 1110 O LEU A 118 6.999 -7.693 -1.669 1.00 0.00 O ATOM 1111 CB LEU A 118 4.844 -5.200 -0.933 1.00 0.00 C ATOM 1112 CG LEU A 118 5.192 -5.330 0.551 1.00 0.00 C ATOM 1113 CD1 LEU A 118 6.135 -4.215 0.978 1.00 0.00 C ATOM 1114 CD2 LEU A 118 3.927 -5.314 1.396 1.00 0.00 C ATOM 0 H LEU A 118 4.875 -4.414 -3.283 1.00 0.00 H new ATOM 0 HA LEU A 118 6.929 -5.196 -1.460 1.00 0.00 H new ATOM 0 HB2 LEU A 118 4.509 -4.181 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 118 4.003 -5.858 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 118 5.697 -6.283 0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 118 6.371 -4.324 2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 118 7.053 -4.271 0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.657 -3.250 0.810 1.00 0.00 H new ATOM 0 HD21 LEU A 118 4.192 -5.407 2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 118 3.395 -4.376 1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 118 3.286 -6.147 1.108 1.00 0.00 H new ATOM 1126 N ALA A 119 5.069 -7.575 -2.819 1.00 0.00 N ATOM 1127 CA ALA A 119 5.024 -9.004 -3.104 1.00 0.00 C ATOM 1128 C ALA A 119 5.760 -9.329 -4.398 1.00 0.00 C ATOM 1129 O ALA A 119 5.209 -9.187 -5.490 1.00 0.00 O ATOM 1130 CB ALA A 119 3.582 -9.480 -3.181 1.00 0.00 C ATOM 0 H ALA A 119 4.285 -7.044 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 119 5.526 -9.528 -2.291 1.00 0.00 H new ATOM 0 HB1 ALA A 119 3.563 -10.549 -3.394 1.00 0.00 H new ATOM 0 HB2 ALA A 119 3.085 -9.291 -2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 119 3.063 -8.942 -3.974 1.00 0.00 H new