USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 139:sc= 0.255 USER MOD Set 1.2: A 45 CYS SG : rot -74:sc= 0.063 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.067 X(o=-4.9,f=-5.3) USER MOD Set 1.4: A 59 HIS :FLIP no HE2:sc= -6.1! C(o=-8!,f=-4.9!) USER MOD Set 1.5: A 61 CYS SG : rot 123:sc= 0.829 USER MOD Set 2.1: A 28 CYS SG : rot 168:sc= -1.04 USER MOD Set 2.2: A 31 CYS SG : rot -42:sc= -0.147 USER MOD Set 2.3: A 50 CYS SG : rot -131:sc= 0.279 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -6.25! C(o=-7.2!,f=-9.5!) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.105 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc=-0.00682 X(o=-0.0068,f=-0.0068) USER MOD Single : A 10 HIS : no HD1:sc= -2.88! C(o=-2.9!,f=-3.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN :FLIP amide:sc= -1.54 F(o=-2.1!,f=-1.5) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0.0345 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -37.499 66.501 -39.288 1.00 0.00 N ATOM 2 CA GLY A 1 -38.088 65.688 -38.240 1.00 0.00 C ATOM 3 C GLY A 1 -37.269 64.449 -37.938 1.00 0.00 C ATOM 4 O GLY A 1 -36.202 64.246 -38.517 1.00 0.00 O ATOM 0 H1 GLY A 1 -37.381 67.476 -38.946 1.00 0.00 H new ATOM 0 H2 GLY A 1 -36.571 66.111 -39.550 1.00 0.00 H new ATOM 0 H3 GLY A 1 -38.122 66.499 -40.120 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -38.186 66.285 -37.333 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -39.094 65.391 -38.537 1.00 0.00 H new ATOM 8 N SER A 2 -37.769 63.618 -37.029 1.00 0.00 N ATOM 9 CA SER A 2 -37.073 62.395 -36.647 1.00 0.00 C ATOM 10 C SER A 2 -37.998 61.187 -36.759 1.00 0.00 C ATOM 11 O SER A 2 -39.218 61.313 -36.657 1.00 0.00 O ATOM 12 CB SER A 2 -36.539 62.512 -35.218 1.00 0.00 C ATOM 13 OG SER A 2 -37.598 62.670 -34.289 1.00 0.00 O ATOM 0 H SER A 2 -38.653 63.769 -36.544 1.00 0.00 H new ATOM 0 HA SER A 2 -36.235 62.254 -37.330 1.00 0.00 H new ATOM 0 HB2 SER A 2 -35.962 61.622 -34.968 1.00 0.00 H new ATOM 0 HB3 SER A 2 -35.860 63.362 -35.149 1.00 0.00 H new ATOM 0 HG SER A 2 -37.231 62.741 -33.383 1.00 0.00 H new ATOM 19 N SER A 3 -37.407 60.015 -36.970 1.00 0.00 N ATOM 20 CA SER A 3 -38.176 58.783 -37.101 1.00 0.00 C ATOM 21 C SER A 3 -37.982 57.889 -35.880 1.00 0.00 C ATOM 22 O SER A 3 -38.948 57.411 -35.286 1.00 0.00 O ATOM 23 CB SER A 3 -37.764 58.031 -38.368 1.00 0.00 C ATOM 24 OG SER A 3 -38.273 56.709 -38.364 1.00 0.00 O ATOM 0 H SER A 3 -36.398 59.893 -37.054 1.00 0.00 H new ATOM 0 HA SER A 3 -39.231 59.049 -37.172 1.00 0.00 H new ATOM 0 HB2 SER A 3 -38.131 58.563 -39.246 1.00 0.00 H new ATOM 0 HB3 SER A 3 -36.677 58.005 -38.442 1.00 0.00 H new ATOM 0 HG SER A 3 -37.997 56.250 -39.185 1.00 0.00 H new ATOM 30 N GLY A 4 -36.724 57.668 -35.510 1.00 0.00 N ATOM 31 CA GLY A 4 -36.424 56.832 -34.362 1.00 0.00 C ATOM 32 C GLY A 4 -35.693 55.561 -34.745 1.00 0.00 C ATOM 33 O GLY A 4 -35.320 55.377 -35.904 1.00 0.00 O ATOM 0 H GLY A 4 -35.907 58.053 -35.985 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -35.818 57.397 -33.654 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -37.352 56.574 -33.852 1.00 0.00 H new ATOM 37 N SER A 5 -35.485 54.683 -33.770 1.00 0.00 N ATOM 38 CA SER A 5 -34.787 53.425 -34.010 1.00 0.00 C ATOM 39 C SER A 5 -34.852 52.525 -32.780 1.00 0.00 C ATOM 40 O SER A 5 -34.909 53.005 -31.648 1.00 0.00 O ATOM 41 CB SER A 5 -33.328 53.690 -34.385 1.00 0.00 C ATOM 42 OG SER A 5 -32.635 54.322 -33.323 1.00 0.00 O ATOM 0 H SER A 5 -35.790 54.819 -32.806 1.00 0.00 H new ATOM 0 HA SER A 5 -35.281 52.916 -34.838 1.00 0.00 H new ATOM 0 HB2 SER A 5 -32.837 52.750 -34.635 1.00 0.00 H new ATOM 0 HB3 SER A 5 -33.286 54.318 -35.275 1.00 0.00 H new ATOM 0 HG SER A 5 -31.704 54.479 -33.587 1.00 0.00 H new ATOM 48 N SER A 6 -34.844 51.216 -33.011 1.00 0.00 N ATOM 49 CA SER A 6 -34.906 50.247 -31.923 1.00 0.00 C ATOM 50 C SER A 6 -34.003 49.051 -32.209 1.00 0.00 C ATOM 51 O SER A 6 -33.423 48.940 -33.289 1.00 0.00 O ATOM 52 CB SER A 6 -36.346 49.774 -31.714 1.00 0.00 C ATOM 53 OG SER A 6 -36.550 49.333 -30.383 1.00 0.00 O ATOM 0 H SER A 6 -34.795 50.802 -33.942 1.00 0.00 H new ATOM 0 HA SER A 6 -34.556 50.736 -31.014 1.00 0.00 H new ATOM 0 HB2 SER A 6 -37.036 50.587 -31.941 1.00 0.00 H new ATOM 0 HB3 SER A 6 -36.570 48.963 -32.407 1.00 0.00 H new ATOM 0 HG SER A 6 -37.478 49.038 -30.275 1.00 0.00 H new ATOM 59 N GLY A 7 -33.889 48.156 -31.232 1.00 0.00 N ATOM 60 CA GLY A 7 -33.055 46.980 -31.397 1.00 0.00 C ATOM 61 C GLY A 7 -33.342 45.915 -30.356 1.00 0.00 C ATOM 62 O GLY A 7 -33.969 46.192 -29.333 1.00 0.00 O ATOM 0 H GLY A 7 -34.359 48.225 -30.330 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -33.213 46.563 -32.392 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -32.006 47.271 -31.336 1.00 0.00 H new ATOM 66 N ILE A 8 -32.885 44.696 -30.618 1.00 0.00 N ATOM 67 CA ILE A 8 -33.096 43.587 -29.696 1.00 0.00 C ATOM 68 C ILE A 8 -31.864 42.692 -29.619 1.00 0.00 C ATOM 69 O ILE A 8 -31.223 42.412 -30.633 1.00 0.00 O ATOM 70 CB ILE A 8 -34.310 42.734 -30.111 1.00 0.00 C ATOM 71 CG1 ILE A 8 -35.575 43.594 -30.152 1.00 0.00 C ATOM 72 CG2 ILE A 8 -34.489 41.566 -29.153 1.00 0.00 C ATOM 73 CD1 ILE A 8 -36.682 43.001 -30.996 1.00 0.00 C ATOM 0 H ILE A 8 -32.366 44.451 -31.461 1.00 0.00 H new ATOM 0 HA ILE A 8 -33.286 44.024 -28.716 1.00 0.00 H new ATOM 0 HB ILE A 8 -34.131 42.336 -31.110 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -35.941 43.736 -29.135 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -35.322 44.580 -30.541 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -35.351 40.973 -29.459 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -33.595 40.942 -29.168 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -34.650 41.945 -28.144 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -37.547 43.664 -30.979 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -36.334 42.884 -32.022 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -36.963 42.027 -30.595 1.00 0.00 H new ATOM 85 N HIS A 9 -31.538 42.246 -28.411 1.00 0.00 N ATOM 86 CA HIS A 9 -30.383 41.380 -28.201 1.00 0.00 C ATOM 87 C HIS A 9 -30.704 40.280 -27.194 1.00 0.00 C ATOM 88 O HIS A 9 -31.789 40.253 -26.614 1.00 0.00 O ATOM 89 CB HIS A 9 -29.187 42.199 -27.715 1.00 0.00 C ATOM 90 CG HIS A 9 -29.145 42.375 -26.229 1.00 0.00 C ATOM 91 ND1 HIS A 9 -28.164 41.823 -25.432 1.00 0.00 N ATOM 92 CD2 HIS A 9 -29.971 43.048 -25.394 1.00 0.00 C ATOM 93 CE1 HIS A 9 -28.389 42.147 -24.172 1.00 0.00 C ATOM 94 NE2 HIS A 9 -29.480 42.891 -24.121 1.00 0.00 N ATOM 0 H HIS A 9 -32.057 42.470 -27.562 1.00 0.00 H new ATOM 0 HA HIS A 9 -30.132 40.914 -29.154 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -28.268 41.712 -28.041 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -29.213 43.181 -28.188 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -30.852 43.605 -25.676 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -27.784 41.854 -23.327 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -29.891 43.285 -23.274 1.00 0.00 H new ATOM 102 N HIS A 10 -29.753 39.373 -26.993 1.00 0.00 N ATOM 103 CA HIS A 10 -29.934 38.270 -26.056 1.00 0.00 C ATOM 104 C HIS A 10 -28.629 37.505 -25.857 1.00 0.00 C ATOM 105 O HIS A 10 -27.708 37.607 -26.668 1.00 0.00 O ATOM 106 CB HIS A 10 -31.023 37.321 -26.557 1.00 0.00 C ATOM 107 CG HIS A 10 -32.410 37.757 -26.197 1.00 0.00 C ATOM 108 ND1 HIS A 10 -33.348 38.134 -27.135 1.00 0.00 N ATOM 109 CD2 HIS A 10 -33.017 37.873 -24.993 1.00 0.00 C ATOM 110 CE1 HIS A 10 -34.471 38.465 -26.523 1.00 0.00 C ATOM 111 NE2 HIS A 10 -34.297 38.315 -25.222 1.00 0.00 N ATOM 0 H HIS A 10 -28.850 39.380 -27.466 1.00 0.00 H new ATOM 0 HA HIS A 10 -30.239 38.688 -25.097 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -30.948 37.235 -27.641 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -30.845 36.327 -26.145 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -32.577 37.658 -24.031 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -35.377 38.801 -27.004 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -34.999 38.498 -24.505 1.00 0.00 H new ATOM 119 N LEU A 11 -28.557 36.740 -24.773 1.00 0.00 N ATOM 120 CA LEU A 11 -27.364 35.959 -24.467 1.00 0.00 C ATOM 121 C LEU A 11 -27.723 34.701 -23.682 1.00 0.00 C ATOM 122 O LEU A 11 -28.500 34.736 -22.728 1.00 0.00 O ATOM 123 CB LEU A 11 -26.367 36.803 -23.670 1.00 0.00 C ATOM 124 CG LEU A 11 -24.962 36.219 -23.519 1.00 0.00 C ATOM 125 CD1 LEU A 11 -24.164 36.412 -24.799 1.00 0.00 C ATOM 126 CD2 LEU A 11 -24.244 36.855 -22.338 1.00 0.00 C ATOM 0 H LEU A 11 -29.310 36.644 -24.092 1.00 0.00 H new ATOM 0 HA LEU A 11 -26.905 35.659 -25.409 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -26.284 37.779 -24.149 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -26.778 36.971 -22.674 1.00 0.00 H new ATOM 0 HG LEU A 11 -25.052 35.149 -23.329 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -23.167 35.990 -24.673 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -24.670 35.908 -25.623 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -24.083 37.476 -25.020 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -23.246 36.427 -22.246 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -24.165 37.930 -22.497 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -24.807 36.664 -21.424 1.00 0.00 H new ATOM 138 N PRO A 12 -27.144 33.562 -24.091 1.00 0.00 N ATOM 139 CA PRO A 12 -27.387 32.272 -23.439 1.00 0.00 C ATOM 140 C PRO A 12 -26.768 32.202 -22.047 1.00 0.00 C ATOM 141 O PRO A 12 -25.585 32.482 -21.851 1.00 0.00 O ATOM 142 CB PRO A 12 -26.711 31.268 -24.376 1.00 0.00 C ATOM 143 CG PRO A 12 -25.658 32.055 -25.078 1.00 0.00 C ATOM 144 CD PRO A 12 -26.208 33.447 -25.222 1.00 0.00 C ATOM 0 HA PRO A 12 -28.450 32.085 -23.288 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -26.279 30.436 -23.820 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -27.424 30.843 -25.082 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -24.729 32.060 -24.508 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -25.432 31.622 -26.052 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -25.420 34.198 -25.169 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -26.714 33.582 -26.178 1.00 0.00 H new ATOM 152 N PRO A 13 -27.585 31.818 -21.054 1.00 0.00 N ATOM 153 CA PRO A 13 -27.139 31.700 -19.663 1.00 0.00 C ATOM 154 C PRO A 13 -26.180 30.532 -19.458 1.00 0.00 C ATOM 155 O PRO A 13 -25.834 29.827 -20.405 1.00 0.00 O ATOM 156 CB PRO A 13 -28.440 31.465 -18.892 1.00 0.00 C ATOM 157 CG PRO A 13 -29.366 30.857 -19.888 1.00 0.00 C ATOM 158 CD PRO A 13 -29.006 31.468 -21.214 1.00 0.00 C ATOM 0 HA PRO A 13 -26.587 32.581 -19.336 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -28.282 30.801 -18.042 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -28.841 32.399 -18.497 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -29.254 29.773 -19.914 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -30.405 31.064 -19.632 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -29.157 30.766 -22.034 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -29.614 32.346 -21.430 1.00 0.00 H new ATOM 166 N VAL A 14 -25.754 30.333 -18.214 1.00 0.00 N ATOM 167 CA VAL A 14 -24.836 29.249 -17.885 1.00 0.00 C ATOM 168 C VAL A 14 -25.476 28.263 -16.915 1.00 0.00 C ATOM 169 O VAL A 14 -26.099 28.659 -15.930 1.00 0.00 O ATOM 170 CB VAL A 14 -23.532 29.787 -17.267 1.00 0.00 C ATOM 171 CG1 VAL A 14 -22.578 28.644 -16.954 1.00 0.00 C ATOM 172 CG2 VAL A 14 -22.878 30.797 -18.198 1.00 0.00 C ATOM 0 H VAL A 14 -26.030 30.908 -17.418 1.00 0.00 H new ATOM 0 HA VAL A 14 -24.603 28.737 -18.818 1.00 0.00 H new ATOM 0 HB VAL A 14 -23.775 30.292 -16.332 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -21.662 29.043 -16.518 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -23.048 27.961 -16.247 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -22.339 28.108 -17.872 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.958 31.167 -17.745 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.647 30.318 -19.150 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -23.560 31.631 -18.367 1.00 0.00 H new ATOM 182 N LYS A 15 -25.319 26.975 -17.200 1.00 0.00 N ATOM 183 CA LYS A 15 -25.879 25.929 -16.353 1.00 0.00 C ATOM 184 C LYS A 15 -24.840 24.852 -16.057 1.00 0.00 C ATOM 185 O LYS A 15 -23.983 24.559 -16.890 1.00 0.00 O ATOM 186 CB LYS A 15 -27.102 25.300 -17.025 1.00 0.00 C ATOM 187 CG LYS A 15 -28.398 26.042 -16.745 1.00 0.00 C ATOM 188 CD LYS A 15 -29.520 25.567 -17.654 1.00 0.00 C ATOM 189 CE LYS A 15 -30.617 26.614 -17.779 1.00 0.00 C ATOM 190 NZ LYS A 15 -31.538 26.594 -16.609 1.00 0.00 N ATOM 0 H LYS A 15 -24.808 26.630 -18.012 1.00 0.00 H new ATOM 0 HA LYS A 15 -26.183 26.385 -15.411 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -26.937 25.267 -18.102 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -27.203 24.269 -16.686 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -28.685 25.895 -15.704 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -28.243 27.112 -16.885 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -29.118 25.340 -18.641 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -29.941 24.642 -17.261 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -30.167 27.603 -17.870 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -31.186 26.437 -18.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -32.271 27.321 -16.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -31.987 25.659 -16.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -31.000 26.788 -15.740 1.00 0.00 H new ATOM 204 N ALA A 16 -24.923 24.267 -14.867 1.00 0.00 N ATOM 205 CA ALA A 16 -23.991 23.221 -14.464 1.00 0.00 C ATOM 206 C ALA A 16 -24.663 22.215 -13.535 1.00 0.00 C ATOM 207 O ALA A 16 -25.471 22.571 -12.677 1.00 0.00 O ATOM 208 CB ALA A 16 -22.771 23.832 -13.789 1.00 0.00 C ATOM 0 H ALA A 16 -25.626 24.499 -14.165 1.00 0.00 H new ATOM 0 HA ALA A 16 -23.669 22.690 -15.360 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -22.084 23.039 -13.493 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -22.270 24.506 -14.484 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -23.084 24.389 -12.906 1.00 0.00 H new ATOM 214 N PRO A 17 -24.325 20.929 -13.709 1.00 0.00 N ATOM 215 CA PRO A 17 -24.884 19.846 -12.896 1.00 0.00 C ATOM 216 C PRO A 17 -24.385 19.885 -11.456 1.00 0.00 C ATOM 217 O PRO A 17 -23.384 20.536 -11.152 1.00 0.00 O ATOM 218 CB PRO A 17 -24.389 18.581 -13.600 1.00 0.00 C ATOM 219 CG PRO A 17 -23.147 19.003 -14.308 1.00 0.00 C ATOM 220 CD PRO A 17 -23.368 20.434 -14.713 1.00 0.00 C ATOM 0 HA PRO A 17 -25.970 19.911 -12.822 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -24.186 17.784 -12.885 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -25.133 18.200 -14.299 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -22.277 18.911 -13.658 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -22.962 18.375 -15.179 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -22.439 21.004 -14.698 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -23.771 20.508 -15.723 1.00 0.00 H new ATOM 402 N HIS A 27 -5.100 5.946 -6.106 1.00 0.00 N ATOM 403 CA HIS A 27 -4.730 5.446 -7.425 1.00 0.00 C ATOM 404 C HIS A 27 -3.221 5.245 -7.526 1.00 0.00 C ATOM 405 O HIS A 27 -2.441 6.089 -7.085 1.00 0.00 O ATOM 406 CB HIS A 27 -5.201 6.413 -8.511 1.00 0.00 C ATOM 407 CG HIS A 27 -4.995 7.854 -8.160 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.013 8.675 -7.722 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.880 8.620 -8.183 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.533 9.884 -7.492 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.240 9.877 -7.764 1.00 0.00 N ATOM 0 HA HIS A 27 -5.218 4.482 -7.571 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.669 6.193 -9.437 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.260 6.242 -8.704 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.891 8.302 -8.476 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.101 10.733 -7.141 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.611 10.676 -7.677 1.00 0.00 H new ATOM 419 N CYS A 28 -2.816 4.121 -8.108 1.00 0.00 N ATOM 420 CA CYS A 28 -1.401 3.807 -8.266 1.00 0.00 C ATOM 421 C CYS A 28 -0.595 5.068 -8.562 1.00 0.00 C ATOM 422 O CYS A 28 -1.110 6.026 -9.139 1.00 0.00 O ATOM 423 CB CYS A 28 -1.206 2.787 -9.390 1.00 0.00 C ATOM 424 SG CYS A 28 0.531 2.316 -9.672 1.00 0.00 S ATOM 0 H CYS A 28 -3.449 3.412 -8.478 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.042 3.379 -7.330 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.781 1.891 -9.157 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.615 3.197 -10.313 1.00 0.00 H new ATOM 0 HG CYS A 28 0.578 1.276 -10.451 1.00 0.00 H new ATOM 429 N PHE A 29 0.673 5.060 -8.164 1.00 0.00 N ATOM 430 CA PHE A 29 1.551 6.203 -8.386 1.00 0.00 C ATOM 431 C PHE A 29 2.414 5.993 -9.627 1.00 0.00 C ATOM 432 O PHE A 29 2.823 6.952 -10.282 1.00 0.00 O ATOM 433 CB PHE A 29 2.443 6.432 -7.164 1.00 0.00 C ATOM 434 CG PHE A 29 3.506 7.471 -7.384 1.00 0.00 C ATOM 435 CD1 PHE A 29 3.166 8.758 -7.771 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.844 7.161 -7.203 1.00 0.00 C ATOM 437 CE1 PHE A 29 4.142 9.715 -7.974 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.824 8.114 -7.405 1.00 0.00 C ATOM 439 CZ PHE A 29 5.472 9.393 -7.790 1.00 0.00 C ATOM 0 H PHE A 29 1.115 4.275 -7.686 1.00 0.00 H new ATOM 0 HA PHE A 29 0.928 7.083 -8.543 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.821 6.733 -6.321 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.918 5.490 -6.889 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.127 9.016 -7.915 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.124 6.163 -6.900 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.865 10.714 -8.276 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.864 7.859 -7.262 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.236 10.140 -7.947 1.00 0.00 H new ATOM 449 N LEU A 30 2.688 4.732 -9.943 1.00 0.00 N ATOM 450 CA LEU A 30 3.502 4.394 -11.105 1.00 0.00 C ATOM 451 C LEU A 30 2.759 4.705 -12.400 1.00 0.00 C ATOM 452 O LEU A 30 3.141 5.607 -13.146 1.00 0.00 O ATOM 453 CB LEU A 30 3.889 2.914 -11.068 1.00 0.00 C ATOM 454 CG LEU A 30 4.831 2.439 -12.175 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.167 3.160 -12.086 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.029 0.932 -12.097 1.00 0.00 C ATOM 0 H LEU A 30 2.358 3.927 -9.411 1.00 0.00 H new ATOM 0 HA LEU A 30 4.407 5.001 -11.073 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.357 2.705 -10.106 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.977 2.319 -11.115 1.00 0.00 H new ATOM 0 HG LEU A 30 4.378 2.676 -13.137 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.824 2.809 -12.882 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.009 4.233 -12.193 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.627 2.956 -11.119 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.702 0.612 -12.892 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.460 0.671 -11.130 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.067 0.432 -12.213 1.00 0.00 H new ATOM 468 N CYS A 31 1.695 3.953 -12.660 1.00 0.00 N ATOM 469 CA CYS A 31 0.896 4.149 -13.864 1.00 0.00 C ATOM 470 C CYS A 31 -0.277 5.087 -13.592 1.00 0.00 C ATOM 471 O CYS A 31 -0.529 6.019 -14.354 1.00 0.00 O ATOM 472 CB CYS A 31 0.379 2.805 -14.382 1.00 0.00 C ATOM 473 SG CYS A 31 -0.774 1.965 -13.249 1.00 0.00 S ATOM 0 H CYS A 31 1.366 3.202 -12.053 1.00 0.00 H new ATOM 0 HA CYS A 31 1.533 4.603 -14.623 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.119 2.964 -15.338 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.229 2.149 -14.570 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.341 2.076 -12.028 1.00 0.00 H new ATOM 478 N GLY A 32 -0.990 4.832 -12.499 1.00 0.00 N ATOM 479 CA GLY A 32 -2.127 5.662 -12.146 1.00 0.00 C ATOM 480 C GLY A 32 -3.443 4.917 -12.250 1.00 0.00 C ATOM 481 O GLY A 32 -4.495 5.523 -12.454 1.00 0.00 O ATOM 0 H GLY A 32 -0.801 4.066 -11.852 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.001 6.031 -11.128 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.154 6.534 -12.800 1.00 0.00 H new ATOM 485 N LYS A 33 -3.387 3.596 -12.110 1.00 0.00 N ATOM 486 CA LYS A 33 -4.582 2.766 -12.190 1.00 0.00 C ATOM 487 C LYS A 33 -5.389 2.849 -10.898 1.00 0.00 C ATOM 488 O LYS A 33 -4.858 2.642 -9.807 1.00 0.00 O ATOM 489 CB LYS A 33 -4.200 1.311 -12.472 1.00 0.00 C ATOM 490 CG LYS A 33 -5.375 0.351 -12.412 1.00 0.00 C ATOM 491 CD LYS A 33 -5.049 -0.972 -13.085 1.00 0.00 C ATOM 492 CE LYS A 33 -5.042 -0.840 -14.600 1.00 0.00 C ATOM 493 NZ LYS A 33 -6.388 -1.093 -15.185 1.00 0.00 N ATOM 0 H LYS A 33 -2.525 3.078 -11.940 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.198 3.138 -13.008 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.741 1.249 -13.459 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.447 0.996 -11.750 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.648 0.174 -11.372 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.241 0.803 -12.896 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.075 -1.324 -12.745 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.781 -1.723 -12.788 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.708 0.160 -14.876 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.324 -1.543 -15.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.341 -0.993 -16.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.696 -2.057 -14.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.068 -0.406 -14.801 1.00 0.00 H new ATOM 507 N LYS A 34 -6.676 3.153 -11.029 1.00 0.00 N ATOM 508 CA LYS A 34 -7.559 3.261 -9.873 1.00 0.00 C ATOM 509 C LYS A 34 -7.290 2.138 -8.877 1.00 0.00 C ATOM 510 O LYS A 34 -7.424 0.958 -9.204 1.00 0.00 O ATOM 511 CB LYS A 34 -9.022 3.224 -10.318 1.00 0.00 C ATOM 512 CG LYS A 34 -9.582 4.588 -10.683 1.00 0.00 C ATOM 513 CD LYS A 34 -10.183 5.286 -9.474 1.00 0.00 C ATOM 514 CE LYS A 34 -10.739 6.654 -9.839 1.00 0.00 C ATOM 515 NZ LYS A 34 -12.068 6.554 -10.503 1.00 0.00 N ATOM 0 H LYS A 34 -7.131 3.329 -11.925 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.360 4.213 -9.382 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.115 2.561 -11.178 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.626 2.795 -9.518 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.790 5.207 -11.105 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.343 4.475 -11.455 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.978 4.669 -9.054 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.423 5.396 -8.701 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.828 7.262 -8.939 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.040 7.165 -10.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.412 7.507 -10.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.979 5.995 -11.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.742 6.089 -9.862 1.00 0.00 H new ATOM 604 N PHE A 41 -2.433 -1.704 -2.652 1.00 0.00 N ATOM 605 CA PHE A 41 -1.411 -2.274 -1.782 1.00 0.00 C ATOM 606 C PHE A 41 -0.427 -1.201 -1.324 1.00 0.00 C ATOM 607 O PHE A 41 -0.282 -0.163 -1.967 1.00 0.00 O ATOM 608 CB PHE A 41 -0.661 -3.394 -2.506 1.00 0.00 C ATOM 609 CG PHE A 41 -1.559 -4.485 -3.015 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.439 -4.245 -4.058 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.521 -5.750 -2.452 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.267 -5.247 -4.528 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.347 -6.757 -2.918 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.220 -6.505 -3.958 1.00 0.00 C ATOM 0 HA PHE A 41 -1.906 -2.687 -0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.109 -2.968 -3.344 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.074 -3.826 -1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.478 -3.264 -4.509 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.839 -5.952 -1.640 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.950 -5.047 -5.340 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.309 -7.739 -2.469 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.865 -7.290 -4.325 1.00 0.00 H new ATOM 624 N GLU A 42 0.245 -1.462 -0.207 1.00 0.00 N ATOM 625 CA GLU A 42 1.214 -0.518 0.338 1.00 0.00 C ATOM 626 C GLU A 42 2.636 -1.054 0.195 1.00 0.00 C ATOM 627 O GLU A 42 2.915 -2.204 0.534 1.00 0.00 O ATOM 628 CB GLU A 42 0.910 -0.234 1.811 1.00 0.00 C ATOM 629 CG GLU A 42 1.925 0.680 2.477 1.00 0.00 C ATOM 630 CD GLU A 42 1.659 0.866 3.958 1.00 0.00 C ATOM 631 OE1 GLU A 42 0.482 1.049 4.332 1.00 0.00 O ATOM 632 OE2 GLU A 42 2.629 0.827 4.744 1.00 0.00 O ATOM 0 H GLU A 42 0.137 -2.318 0.337 1.00 0.00 H new ATOM 0 HA GLU A 42 1.136 0.411 -0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.079 0.218 1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.873 -1.178 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.925 0.267 2.340 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.911 1.652 1.984 1.00 0.00 H new ATOM 639 N CYS A 43 3.531 -0.211 -0.310 1.00 0.00 N ATOM 640 CA CYS A 43 4.924 -0.598 -0.500 1.00 0.00 C ATOM 641 C CYS A 43 5.786 -0.116 0.663 1.00 0.00 C ATOM 642 O CYS A 43 5.381 0.760 1.428 1.00 0.00 O ATOM 643 CB CYS A 43 5.458 -0.030 -1.816 1.00 0.00 C ATOM 644 SG CYS A 43 7.142 -0.583 -2.236 1.00 0.00 S ATOM 0 H CYS A 43 3.316 0.745 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 43 4.971 -1.686 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.782 -0.314 -2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.448 1.059 -1.760 1.00 0.00 H new ATOM 0 HG CYS A 43 7.206 -0.852 -3.506 1.00 0.00 H new ATOM 649 N ARG A 44 6.977 -0.692 0.788 1.00 0.00 N ATOM 650 CA ARG A 44 7.896 -0.322 1.857 1.00 0.00 C ATOM 651 C ARG A 44 8.089 1.191 1.909 1.00 0.00 C ATOM 652 O ARG A 44 8.219 1.775 2.985 1.00 0.00 O ATOM 653 CB ARG A 44 9.247 -1.012 1.660 1.00 0.00 C ATOM 654 CG ARG A 44 9.145 -2.523 1.528 1.00 0.00 C ATOM 655 CD ARG A 44 9.050 -3.196 2.889 1.00 0.00 C ATOM 656 NE ARG A 44 8.879 -4.641 2.774 1.00 0.00 N ATOM 657 CZ ARG A 44 9.892 -5.499 2.718 1.00 0.00 C ATOM 658 NH1 ARG A 44 11.141 -5.058 2.766 1.00 0.00 N ATOM 659 NH2 ARG A 44 9.656 -6.801 2.614 1.00 0.00 N ATOM 0 H ARG A 44 7.328 -1.417 0.162 1.00 0.00 H new ATOM 0 HA ARG A 44 7.463 -0.649 2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.725 -0.609 0.767 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.894 -0.772 2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.269 -2.779 0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.016 -2.902 0.993 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.952 -2.982 3.463 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.212 -2.775 3.444 1.00 0.00 H new ATOM 0 HE ARG A 44 7.930 -5.012 2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.326 -4.058 2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.917 -5.718 2.723 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.696 -7.144 2.577 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.435 -7.459 2.571 1.00 0.00 H new ATOM 673 N CYS A 45 8.107 1.820 0.738 1.00 0.00 N ATOM 674 CA CYS A 45 8.285 3.264 0.649 1.00 0.00 C ATOM 675 C CYS A 45 7.034 3.997 1.124 1.00 0.00 C ATOM 676 O CYS A 45 7.115 5.096 1.671 1.00 0.00 O ATOM 677 CB CYS A 45 8.612 3.671 -0.790 1.00 0.00 C ATOM 678 SG CYS A 45 7.305 3.266 -1.992 1.00 0.00 S ATOM 0 H CYS A 45 8.000 1.352 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 45 9.116 3.543 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.798 4.745 -0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.536 3.179 -1.094 1.00 0.00 H new ATOM 0 HG CYS A 45 7.310 1.987 -2.224 1.00 0.00 H new ATOM 683 N GLY A 46 5.876 3.379 0.910 1.00 0.00 N ATOM 684 CA GLY A 46 4.624 3.987 1.322 1.00 0.00 C ATOM 685 C GLY A 46 3.703 4.268 0.151 1.00 0.00 C ATOM 686 O GLY A 46 2.482 4.191 0.281 1.00 0.00 O ATOM 0 H GLY A 46 5.783 2.469 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.119 3.328 2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.832 4.919 1.848 1.00 0.00 H new ATOM 690 N ASN A 47 4.290 4.598 -0.995 1.00 0.00 N ATOM 691 CA ASN A 47 3.513 4.894 -2.193 1.00 0.00 C ATOM 692 C ASN A 47 2.556 3.752 -2.518 1.00 0.00 C ATOM 693 O ASN A 47 2.911 2.579 -2.402 1.00 0.00 O ATOM 694 CB ASN A 47 4.445 5.147 -3.380 1.00 0.00 C ATOM 695 CG ASN A 47 5.245 6.426 -3.226 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.684 7.498 -2.997 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.562 6.319 -3.350 1.00 0.00 N ATOM 0 H ASN A 47 5.300 4.667 -1.119 1.00 0.00 H new ATOM 0 HA ASN A 47 2.926 5.792 -2.002 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.129 4.305 -3.487 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.856 5.198 -4.296 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.152 7.146 -3.255 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.984 5.410 -3.540 1.00 0.00 H new ATOM 704 N ASN A 48 1.341 4.103 -2.926 1.00 0.00 N ATOM 705 CA ASN A 48 0.332 3.107 -3.268 1.00 0.00 C ATOM 706 C ASN A 48 0.387 2.764 -4.754 1.00 0.00 C ATOM 707 O ASN A 48 0.271 3.643 -5.609 1.00 0.00 O ATOM 708 CB ASN A 48 -1.063 3.617 -2.902 1.00 0.00 C ATOM 709 CG ASN A 48 -1.568 4.666 -3.873 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.605 4.323 -4.628 1.00 0.00 O flip ATOM 711 ND2 ASN A 48 -1.032 5.772 -3.943 1.00 0.00 N flip ATOM 0 H ASN A 48 1.031 5.069 -3.028 1.00 0.00 H new ATOM 0 HA ASN A 48 0.542 2.203 -2.697 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.760 2.779 -2.882 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.041 4.037 -1.896 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -0.237 5.992 -3.343 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -1.383 6.468 -4.601 1.00 0.00 H new ATOM 718 N PHE A 49 0.565 1.482 -5.054 1.00 0.00 N ATOM 719 CA PHE A 49 0.635 1.023 -6.436 1.00 0.00 C ATOM 720 C PHE A 49 -0.468 0.011 -6.731 1.00 0.00 C ATOM 721 O PHE A 49 -1.148 -0.465 -5.821 1.00 0.00 O ATOM 722 CB PHE A 49 2.004 0.400 -6.720 1.00 0.00 C ATOM 723 CG PHE A 49 3.140 1.377 -6.620 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.460 2.199 -7.688 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.888 1.473 -5.457 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.505 3.099 -7.599 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.934 2.372 -5.363 1.00 0.00 C ATOM 728 CZ PHE A 49 5.243 3.185 -6.435 1.00 0.00 C ATOM 0 H PHE A 49 0.663 0.742 -4.359 1.00 0.00 H new ATOM 0 HA PHE A 49 0.494 1.886 -7.086 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.175 -0.417 -6.019 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.996 -0.035 -7.720 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.886 2.136 -8.601 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.651 0.839 -4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.744 3.734 -8.439 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.509 2.438 -4.451 1.00 0.00 H new ATOM 0 HZ PHE A 49 6.061 3.887 -6.363 1.00 0.00 H new ATOM 738 N CYS A 50 -0.640 -0.313 -8.008 1.00 0.00 N ATOM 739 CA CYS A 50 -1.661 -1.267 -8.424 1.00 0.00 C ATOM 740 C CYS A 50 -1.205 -2.700 -8.163 1.00 0.00 C ATOM 741 O CYS A 50 -0.030 -2.949 -7.896 1.00 0.00 O ATOM 742 CB CYS A 50 -1.983 -1.085 -9.909 1.00 0.00 C ATOM 743 SG CYS A 50 -0.544 -1.273 -11.010 1.00 0.00 S ATOM 0 H CYS A 50 -0.085 0.071 -8.773 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.560 -1.078 -7.838 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.744 -1.810 -10.196 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.414 -0.095 -10.058 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.498 -0.272 -11.838 1.00 0.00 H new ATOM 748 N ALA A 51 -2.144 -3.637 -8.243 1.00 0.00 N ATOM 749 CA ALA A 51 -1.839 -5.044 -8.017 1.00 0.00 C ATOM 750 C ALA A 51 -0.686 -5.505 -8.902 1.00 0.00 C ATOM 751 O ALA A 51 0.039 -6.438 -8.558 1.00 0.00 O ATOM 752 CB ALA A 51 -3.073 -5.898 -8.268 1.00 0.00 C ATOM 0 H ALA A 51 -3.122 -3.447 -8.463 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.534 -5.162 -6.977 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.831 -6.947 -8.096 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.870 -5.593 -7.590 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.403 -5.767 -9.298 1.00 0.00 H new ATOM 758 N SER A 52 -0.522 -4.844 -10.044 1.00 0.00 N ATOM 759 CA SER A 52 0.541 -5.189 -10.981 1.00 0.00 C ATOM 760 C SER A 52 1.862 -4.550 -10.563 1.00 0.00 C ATOM 761 O SER A 52 2.933 -5.123 -10.764 1.00 0.00 O ATOM 762 CB SER A 52 0.169 -4.741 -12.395 1.00 0.00 C ATOM 763 OG SER A 52 0.923 -5.443 -13.368 1.00 0.00 O ATOM 0 H SER A 52 -1.112 -4.067 -10.342 1.00 0.00 H new ATOM 0 HA SER A 52 0.662 -6.272 -10.972 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.895 -4.908 -12.565 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.344 -3.670 -12.498 1.00 0.00 H new ATOM 0 HG SER A 52 0.665 -5.139 -14.263 1.00 0.00 H new ATOM 769 N HIS A 53 1.777 -3.358 -9.981 1.00 0.00 N ATOM 770 CA HIS A 53 2.965 -2.638 -9.534 1.00 0.00 C ATOM 771 C HIS A 53 3.005 -2.549 -8.012 1.00 0.00 C ATOM 772 O HIS A 53 3.654 -1.667 -7.449 1.00 0.00 O ATOM 773 CB HIS A 53 2.995 -1.235 -10.140 1.00 0.00 C ATOM 774 CG HIS A 53 2.823 -1.221 -11.628 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.220 -0.182 -12.306 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.180 -2.125 -12.569 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.212 -0.450 -13.599 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.790 -1.623 -13.786 1.00 0.00 N ATOM 0 H HIS A 53 0.898 -2.870 -9.808 1.00 0.00 H new ATOM 0 HA HIS A 53 3.843 -3.190 -9.871 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.206 -0.635 -9.686 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.943 -0.759 -9.888 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.679 -3.067 -12.395 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.802 0.183 -14.373 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.925 -2.081 -14.687 1.00 0.00 H new ATOM 786 N ARG A 54 2.307 -3.468 -7.351 1.00 0.00 N ATOM 787 CA ARG A 54 2.262 -3.491 -5.894 1.00 0.00 C ATOM 788 C ARG A 54 3.615 -3.892 -5.315 1.00 0.00 C ATOM 789 O ARG A 54 3.973 -3.485 -4.209 1.00 0.00 O ATOM 790 CB ARG A 54 1.181 -4.460 -5.412 1.00 0.00 C ATOM 791 CG ARG A 54 1.557 -5.923 -5.578 1.00 0.00 C ATOM 792 CD ARG A 54 0.374 -6.837 -5.297 1.00 0.00 C ATOM 793 NE ARG A 54 0.800 -8.172 -4.883 1.00 0.00 N ATOM 794 CZ ARG A 54 1.163 -8.475 -3.642 1.00 0.00 C ATOM 795 NH1 ARG A 54 1.152 -7.544 -2.699 1.00 0.00 N ATOM 796 NH2 ARG A 54 1.538 -9.712 -3.343 1.00 0.00 N ATOM 0 H ARG A 54 1.765 -4.206 -7.802 1.00 0.00 H new ATOM 0 HA ARG A 54 2.021 -2.486 -5.546 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.972 -4.264 -4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.260 -4.266 -5.961 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.918 -6.094 -6.592 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.376 -6.168 -4.902 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.247 -6.397 -4.517 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.244 -6.915 -6.191 1.00 0.00 H new ATOM 0 HE ARG A 54 0.820 -8.911 -5.585 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.864 -6.592 -2.926 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.431 -7.779 -1.747 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.548 -10.431 -4.066 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.817 -9.944 -2.390 1.00 0.00 H new ATOM 810 N TYR A 55 4.361 -4.693 -6.068 1.00 0.00 N ATOM 811 CA TYR A 55 5.673 -5.152 -5.628 1.00 0.00 C ATOM 812 C TYR A 55 6.716 -4.048 -5.779 1.00 0.00 C ATOM 813 O TYR A 55 6.671 -3.263 -6.726 1.00 0.00 O ATOM 814 CB TYR A 55 6.100 -6.385 -6.426 1.00 0.00 C ATOM 815 CG TYR A 55 4.998 -7.405 -6.598 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.737 -8.348 -5.611 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.218 -7.428 -7.748 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.732 -9.283 -5.764 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.210 -8.359 -7.908 1.00 0.00 C ATOM 820 CZ TYR A 55 2.971 -9.284 -6.914 1.00 0.00 C ATOM 821 OH TYR A 55 1.968 -10.214 -7.071 1.00 0.00 O ATOM 0 H TYR A 55 4.079 -5.038 -6.986 1.00 0.00 H new ATOM 0 HA TYR A 55 5.601 -5.417 -4.573 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.448 -6.069 -7.409 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.946 -6.857 -5.925 1.00 0.00 H new ATOM 0 HD1 TYR A 55 5.330 -8.350 -4.709 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.403 -6.706 -8.530 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.543 -10.009 -4.987 1.00 0.00 H new ATOM 0 HE2 TYR A 55 2.612 -8.362 -8.807 1.00 0.00 H new ATOM 0 HH TYR A 55 1.527 -10.077 -7.936 1.00 0.00 H new ATOM 831 N ALA A 56 7.653 -3.995 -4.839 1.00 0.00 N ATOM 832 CA ALA A 56 8.709 -2.991 -4.869 1.00 0.00 C ATOM 833 C ALA A 56 9.419 -2.979 -6.218 1.00 0.00 C ATOM 834 O ALA A 56 9.438 -1.962 -6.911 1.00 0.00 O ATOM 835 CB ALA A 56 9.707 -3.241 -3.748 1.00 0.00 C ATOM 0 H ALA A 56 7.703 -4.636 -4.047 1.00 0.00 H new ATOM 0 HA ALA A 56 8.250 -2.013 -4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.490 -2.484 -3.782 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.195 -3.190 -2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.152 -4.229 -3.870 1.00 0.00 H new ATOM 841 N GLU A 57 10.001 -4.117 -6.585 1.00 0.00 N ATOM 842 CA GLU A 57 10.714 -4.236 -7.852 1.00 0.00 C ATOM 843 C GLU A 57 9.847 -3.752 -9.011 1.00 0.00 C ATOM 844 O GLU A 57 10.341 -3.136 -9.955 1.00 0.00 O ATOM 845 CB GLU A 57 11.140 -5.686 -8.089 1.00 0.00 C ATOM 846 CG GLU A 57 9.973 -6.656 -8.175 1.00 0.00 C ATOM 847 CD GLU A 57 10.422 -8.091 -8.373 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.409 -8.500 -7.727 1.00 0.00 O ATOM 849 OE2 GLU A 57 9.785 -8.806 -9.175 1.00 0.00 O ATOM 0 H GLU A 57 9.993 -4.969 -6.024 1.00 0.00 H new ATOM 0 HA GLU A 57 11.604 -3.608 -7.800 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.716 -5.740 -9.013 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.802 -5.998 -7.282 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.380 -6.587 -7.263 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.323 -6.365 -9.000 1.00 0.00 H new ATOM 856 N ALA A 58 8.551 -4.038 -8.932 1.00 0.00 N ATOM 857 CA ALA A 58 7.614 -3.632 -9.972 1.00 0.00 C ATOM 858 C ALA A 58 7.820 -2.170 -10.356 1.00 0.00 C ATOM 859 O ALA A 58 7.784 -1.817 -11.535 1.00 0.00 O ATOM 860 CB ALA A 58 6.182 -3.862 -9.513 1.00 0.00 C ATOM 0 H ALA A 58 8.127 -4.549 -8.158 1.00 0.00 H new ATOM 0 HA ALA A 58 7.803 -4.243 -10.855 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.494 -3.554 -10.300 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.035 -4.920 -9.296 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.990 -3.277 -8.614 1.00 0.00 H new ATOM 866 N HIS A 59 8.035 -1.324 -9.354 1.00 0.00 N ATOM 867 CA HIS A 59 8.246 0.100 -9.587 1.00 0.00 C ATOM 868 C HIS A 59 9.624 0.532 -9.096 1.00 0.00 C ATOM 869 O HIS A 59 9.793 1.639 -8.585 1.00 0.00 O ATOM 870 CB HIS A 59 7.162 0.919 -8.887 1.00 0.00 C ATOM 871 CG HIS A 59 7.181 0.787 -7.395 1.00 0.00 C ATOM 872 ND1 HIS A 59 7.916 1.431 -6.459 1.00 0.00 N flip ATOM 873 CD2 HIS A 59 6.374 -0.095 -6.708 1.00 0.00 C flip ATOM 874 CE1 HIS A 59 7.543 0.932 -5.235 1.00 0.00 C flip ATOM 875 NE2 HIS A 59 6.612 0.013 -5.412 1.00 0.00 N flip ATOM 0 H HIS A 59 8.068 -1.600 -8.373 1.00 0.00 H new ATOM 0 HA HIS A 59 8.189 0.280 -10.661 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.284 1.969 -9.152 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.186 0.607 -9.259 1.00 0.00 H new ATOM 0 HD1 HIS A 59 8.616 2.152 -6.630 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.660 -0.768 -7.158 1.00 0.00 H new ATOM 0 HE1 HIS A 59 7.946 1.241 -4.282 1.00 0.00 H new ATOM 883 N GLY A 60 10.607 -0.349 -9.253 1.00 0.00 N ATOM 884 CA GLY A 60 11.957 -0.040 -8.820 1.00 0.00 C ATOM 885 C GLY A 60 11.983 0.786 -7.549 1.00 0.00 C ATOM 886 O GLY A 60 12.570 1.869 -7.515 1.00 0.00 O ATOM 0 H GLY A 60 10.492 -1.272 -9.673 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.505 -0.968 -8.658 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.475 0.501 -9.612 1.00 0.00 H new ATOM 890 N CYS A 61 11.345 0.277 -6.501 1.00 0.00 N ATOM 891 CA CYS A 61 11.295 0.975 -5.222 1.00 0.00 C ATOM 892 C CYS A 61 12.639 1.624 -4.904 1.00 0.00 C ATOM 893 O CYS A 61 13.692 1.114 -5.285 1.00 0.00 O ATOM 894 CB CYS A 61 10.906 0.007 -4.103 1.00 0.00 C ATOM 895 SG CYS A 61 10.417 0.824 -2.550 1.00 0.00 S ATOM 0 H CYS A 61 10.855 -0.617 -6.512 1.00 0.00 H new ATOM 0 HA CYS A 61 10.541 1.758 -5.293 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.082 -0.618 -4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.747 -0.657 -3.903 1.00 0.00 H new ATOM 0 HG CYS A 61 9.214 0.453 -2.225 1.00 0.00 H new ATOM 900 N ASN A 62 12.594 2.752 -4.201 1.00 0.00 N ATOM 901 CA ASN A 62 13.808 3.471 -3.831 1.00 0.00 C ATOM 902 C ASN A 62 14.126 3.276 -2.352 1.00 0.00 C ATOM 903 O ASN A 62 15.285 3.108 -1.972 1.00 0.00 O ATOM 904 CB ASN A 62 13.656 4.962 -4.140 1.00 0.00 C ATOM 905 CG ASN A 62 14.025 5.296 -5.573 1.00 0.00 C ATOM 906 OD1 ASN A 62 13.259 5.034 -6.500 1.00 0.00 O ATOM 907 ND2 ASN A 62 15.204 5.877 -5.760 1.00 0.00 N ATOM 0 H ASN A 62 11.730 3.187 -3.877 1.00 0.00 H new ATOM 0 HA ASN A 62 14.633 3.067 -4.418 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.626 5.266 -3.953 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.287 5.537 -3.462 1.00 0.00 H new ATOM 0 HD21 ASN A 62 15.507 6.125 -6.702 1.00 0.00 H new ATOM 0 HD22 ASN A 62 15.807 6.076 -4.962 1.00 0.00 H new