USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 473 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 55 GLN : amide:sc= -2.02! K(o=-5.9!,f=-0.76) USER MOD Set 1.2: A 57 ASN : amide:sc= -3.92! C(o=-5.9!,f=-7.1!) USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.066 K(o=-0.39,f=-3.9) USER MOD Set 2.2: A 58 ASN : amide:sc= -0.322 K(o=-0.39,f=-3.6!) USER MOD Single : A 1 GLY N :NH3+ 169:sc=-0.00802 (180deg=-0.156) USER MOD Single : A 2 SER OG : rot 31:sc= 0.139 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -156:sc= -0.259 (180deg=-0.585) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 43:sc= -0.0446! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.542 USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 59 GLN : amide:sc= -2.19 K(o=-2.2,f=-3.2!) USER MOD Single : A 61 SER OG : rot -66:sc= 0.19 USER MOD Single : A 63 ASN : amide:sc= -0.103 K(o=-0.1,f=-2!) USER MOD Single : A 64 LYS NZ :NH3+ 174:sc= -1.1! (180deg=-1.18!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.824 -18.736 -22.428 1.00 0.00 N ATOM 2 CA GLY A 1 2.336 -17.369 -22.456 1.00 0.00 C ATOM 3 C GLY A 1 0.823 -17.294 -22.501 1.00 0.00 C ATOM 4 O GLY A 1 0.258 -16.356 -23.063 1.00 0.00 O ATOM 0 H1 GLY A 1 3.852 -18.741 -22.585 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.613 -19.161 -21.503 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.357 -19.287 -23.176 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.697 -16.840 -21.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.748 -16.857 -23.326 1.00 0.00 H new ATOM 8 N SER A 2 0.165 -18.286 -21.910 1.00 0.00 N ATOM 9 CA SER A 2 -1.292 -18.332 -21.889 1.00 0.00 C ATOM 10 C SER A 2 -1.877 -16.932 -21.732 1.00 0.00 C ATOM 11 O SER A 2 -1.463 -16.168 -20.860 1.00 0.00 O ATOM 12 CB SER A 2 -1.779 -19.232 -20.752 1.00 0.00 C ATOM 13 OG SER A 2 -1.416 -18.700 -19.490 1.00 0.00 O ATOM 0 H SER A 2 0.618 -19.069 -21.439 1.00 0.00 H new ATOM 0 HA SER A 2 -1.632 -18.744 -22.839 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.862 -19.339 -20.807 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.354 -20.229 -20.866 1.00 0.00 H new ATOM 0 HG SER A 2 -1.385 -17.722 -19.544 1.00 0.00 H new ATOM 19 N SER A 3 -2.844 -16.602 -22.583 1.00 0.00 N ATOM 20 CA SER A 3 -3.484 -15.293 -22.542 1.00 0.00 C ATOM 21 C SER A 3 -4.635 -15.282 -21.541 1.00 0.00 C ATOM 22 O SER A 3 -5.790 -15.503 -21.903 1.00 0.00 O ATOM 23 CB SER A 3 -3.998 -14.909 -23.931 1.00 0.00 C ATOM 24 OG SER A 3 -2.924 -14.688 -24.829 1.00 0.00 O ATOM 0 H SER A 3 -3.201 -17.223 -23.309 1.00 0.00 H new ATOM 0 HA SER A 3 -2.740 -14.563 -22.223 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.641 -15.701 -24.316 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.608 -14.009 -23.860 1.00 0.00 H new ATOM 0 HG SER A 3 -3.279 -14.446 -25.710 1.00 0.00 H new ATOM 30 N GLY A 4 -4.311 -15.024 -20.278 1.00 0.00 N ATOM 31 CA GLY A 4 -5.327 -14.990 -19.243 1.00 0.00 C ATOM 32 C GLY A 4 -5.305 -13.698 -18.450 1.00 0.00 C ATOM 33 O GLY A 4 -4.578 -13.579 -17.463 1.00 0.00 O ATOM 0 H GLY A 4 -3.362 -14.838 -19.953 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.309 -15.116 -19.698 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.179 -15.831 -18.565 1.00 0.00 H new ATOM 37 N SER A 5 -6.100 -12.725 -18.884 1.00 0.00 N ATOM 38 CA SER A 5 -6.165 -11.433 -18.212 1.00 0.00 C ATOM 39 C SER A 5 -7.105 -11.491 -17.011 1.00 0.00 C ATOM 40 O SER A 5 -6.823 -10.917 -15.960 1.00 0.00 O ATOM 41 CB SER A 5 -6.630 -10.350 -19.186 1.00 0.00 C ATOM 42 OG SER A 5 -5.638 -10.081 -20.161 1.00 0.00 O ATOM 0 H SER A 5 -6.708 -12.807 -19.699 1.00 0.00 H new ATOM 0 HA SER A 5 -5.165 -11.186 -17.856 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.550 -10.668 -19.677 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.861 -9.437 -18.637 1.00 0.00 H new ATOM 0 HG SER A 5 -5.960 -9.386 -20.773 1.00 0.00 H new ATOM 48 N SER A 6 -8.223 -12.190 -17.177 1.00 0.00 N ATOM 49 CA SER A 6 -9.208 -12.321 -16.110 1.00 0.00 C ATOM 50 C SER A 6 -8.550 -12.798 -14.819 1.00 0.00 C ATOM 51 O SER A 6 -7.672 -13.660 -14.838 1.00 0.00 O ATOM 52 CB SER A 6 -10.313 -13.295 -16.523 1.00 0.00 C ATOM 53 OG SER A 6 -11.276 -13.440 -15.494 1.00 0.00 O ATOM 0 H SER A 6 -8.469 -12.674 -18.040 1.00 0.00 H new ATOM 0 HA SER A 6 -9.647 -11.339 -15.932 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.798 -12.936 -17.431 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.877 -14.266 -16.757 1.00 0.00 H new ATOM 0 HG SER A 6 -11.972 -14.066 -15.783 1.00 0.00 H new ATOM 59 N GLY A 7 -8.981 -12.230 -13.697 1.00 0.00 N ATOM 60 CA GLY A 7 -8.423 -12.609 -12.412 1.00 0.00 C ATOM 61 C GLY A 7 -9.358 -12.299 -11.260 1.00 0.00 C ATOM 62 O GLY A 7 -10.093 -13.170 -10.797 1.00 0.00 O ATOM 0 H GLY A 7 -9.706 -11.514 -13.655 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.199 -13.676 -12.417 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.479 -12.086 -12.261 1.00 0.00 H new ATOM 66 N GLU A 8 -9.329 -11.053 -10.795 1.00 0.00 N ATOM 67 CA GLU A 8 -10.179 -10.632 -9.688 1.00 0.00 C ATOM 68 C GLU A 8 -10.819 -9.277 -9.978 1.00 0.00 C ATOM 69 O GLU A 8 -10.129 -8.263 -10.083 1.00 0.00 O ATOM 70 CB GLU A 8 -9.368 -10.558 -8.392 1.00 0.00 C ATOM 71 CG GLU A 8 -8.361 -11.685 -8.240 1.00 0.00 C ATOM 72 CD GLU A 8 -7.123 -11.480 -9.093 1.00 0.00 C ATOM 73 OE1 GLU A 8 -6.769 -10.311 -9.351 1.00 0.00 O ATOM 74 OE2 GLU A 8 -6.510 -12.488 -9.501 1.00 0.00 O ATOM 0 H GLU A 8 -8.727 -10.319 -11.168 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.971 -11.371 -9.571 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.842 -9.604 -8.357 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.052 -10.576 -7.544 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.067 -11.766 -7.193 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.833 -12.629 -8.513 1.00 0.00 H new ATOM 81 N ILE A 9 -12.141 -9.270 -10.108 1.00 0.00 N ATOM 82 CA ILE A 9 -12.874 -8.041 -10.386 1.00 0.00 C ATOM 83 C ILE A 9 -13.830 -7.701 -9.247 1.00 0.00 C ATOM 84 O ILE A 9 -14.982 -8.133 -9.241 1.00 0.00 O ATOM 85 CB ILE A 9 -13.674 -8.146 -11.698 1.00 0.00 C ATOM 86 CG1 ILE A 9 -14.100 -9.595 -11.946 1.00 0.00 C ATOM 87 CG2 ILE A 9 -12.849 -7.624 -12.864 1.00 0.00 C ATOM 88 CD1 ILE A 9 -13.030 -10.434 -12.609 1.00 0.00 C ATOM 0 H ILE A 9 -12.726 -10.101 -10.025 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.133 -7.248 -10.485 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.571 -7.533 -11.610 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -14.372 -10.053 -10.995 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -14.994 -9.601 -12.570 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.428 -7.705 -13.784 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.591 -6.580 -12.688 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.936 -8.213 -12.957 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -13.401 -11.449 -12.754 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -12.774 -10.000 -13.575 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.143 -10.459 -11.976 1.00 0.00 H new ATOM 100 N GLU A 10 -13.343 -6.923 -8.285 1.00 0.00 N ATOM 101 CA GLU A 10 -14.155 -6.525 -7.141 1.00 0.00 C ATOM 102 C GLU A 10 -13.989 -5.036 -6.848 1.00 0.00 C ATOM 103 O GLU A 10 -12.934 -4.596 -6.390 1.00 0.00 O ATOM 104 CB GLU A 10 -13.774 -7.345 -5.907 1.00 0.00 C ATOM 105 CG GLU A 10 -12.275 -7.491 -5.712 1.00 0.00 C ATOM 106 CD GLU A 10 -11.894 -7.712 -4.261 1.00 0.00 C ATOM 107 OE1 GLU A 10 -12.422 -8.664 -3.648 1.00 0.00 O ATOM 108 OE2 GLU A 10 -11.068 -6.935 -3.739 1.00 0.00 O ATOM 0 H GLU A 10 -12.391 -6.556 -8.275 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.200 -6.715 -7.386 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.203 -6.875 -5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.219 -8.336 -5.988 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.914 -8.328 -6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.775 -6.596 -6.083 1.00 0.00 H new ATOM 115 N LYS A 11 -15.037 -4.266 -7.115 1.00 0.00 N ATOM 116 CA LYS A 11 -15.010 -2.827 -6.880 1.00 0.00 C ATOM 117 C LYS A 11 -14.798 -2.521 -5.401 1.00 0.00 C ATOM 118 O LYS A 11 -15.164 -3.314 -4.535 1.00 0.00 O ATOM 119 CB LYS A 11 -16.313 -2.186 -7.363 1.00 0.00 C ATOM 120 CG LYS A 11 -16.345 -1.924 -8.859 1.00 0.00 C ATOM 121 CD LYS A 11 -16.424 -3.219 -9.650 1.00 0.00 C ATOM 122 CE LYS A 11 -16.853 -2.969 -11.087 1.00 0.00 C ATOM 123 NZ LYS A 11 -15.691 -2.670 -11.969 1.00 0.00 N ATOM 0 H LYS A 11 -15.917 -4.614 -7.495 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.176 -2.408 -7.443 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.147 -2.836 -7.099 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.462 -1.244 -6.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.202 -1.296 -9.101 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.452 -1.372 -9.152 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.452 -3.713 -9.640 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.131 -3.897 -9.171 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.381 -3.844 -11.466 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.555 -2.136 -11.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.025 -2.506 -12.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.202 -1.820 -11.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.033 -3.475 -11.961 1.00 0.00 H new ATOM 137 N GLY A 12 -14.205 -1.365 -5.119 1.00 0.00 N ATOM 138 CA GLY A 12 -13.957 -0.975 -3.743 1.00 0.00 C ATOM 139 C GLY A 12 -12.610 -0.301 -3.566 1.00 0.00 C ATOM 140 O GLY A 12 -11.714 -0.462 -4.394 1.00 0.00 O ATOM 0 H GLY A 12 -13.892 -0.692 -5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.745 -0.298 -3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.006 -1.857 -3.104 1.00 0.00 H new ATOM 144 N GLY A 13 -12.468 0.458 -2.484 1.00 0.00 N ATOM 145 CA GLY A 13 -11.219 1.149 -2.222 1.00 0.00 C ATOM 146 C GLY A 13 -10.610 1.743 -3.476 1.00 0.00 C ATOM 147 O GLY A 13 -11.242 2.548 -4.161 1.00 0.00 O ATOM 0 H GLY A 13 -13.195 0.607 -1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.392 1.943 -1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.510 0.454 -1.772 1.00 0.00 H new ATOM 151 N CYS A 14 -9.379 1.346 -3.779 1.00 0.00 N ATOM 152 CA CYS A 14 -8.682 1.846 -4.959 1.00 0.00 C ATOM 153 C CYS A 14 -9.256 1.229 -6.231 1.00 0.00 C ATOM 154 O CYS A 14 -9.952 1.895 -6.997 1.00 0.00 O ATOM 155 CB CYS A 14 -7.186 1.541 -4.861 1.00 0.00 C ATOM 156 SG CYS A 14 -6.213 2.846 -4.043 1.00 0.00 S ATOM 0 H CYS A 14 -8.843 0.679 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.823 2.926 -5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.052 0.607 -4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.792 1.384 -5.865 1.00 0.00 H new ATOM 161 N GLY A 15 -8.959 -0.048 -6.449 1.00 0.00 N ATOM 162 CA GLY A 15 -9.453 -0.734 -7.629 1.00 0.00 C ATOM 163 C GLY A 15 -8.583 -1.911 -8.022 1.00 0.00 C ATOM 164 O GLY A 15 -8.942 -3.064 -7.783 1.00 0.00 O ATOM 0 H GLY A 15 -8.385 -0.620 -5.830 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.469 -1.083 -7.444 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.504 -0.030 -8.460 1.00 0.00 H new ATOM 168 N ASP A 16 -7.438 -1.621 -8.629 1.00 0.00 N ATOM 169 CA ASP A 16 -6.514 -2.665 -9.057 1.00 0.00 C ATOM 170 C ASP A 16 -5.169 -2.068 -9.461 1.00 0.00 C ATOM 171 O ASP A 16 -4.880 -1.868 -10.641 1.00 0.00 O ATOM 172 CB ASP A 16 -7.107 -3.453 -10.226 1.00 0.00 C ATOM 173 CG ASP A 16 -7.731 -2.553 -11.274 1.00 0.00 C ATOM 174 OD1 ASP A 16 -8.481 -1.630 -10.893 1.00 0.00 O ATOM 175 OD2 ASP A 16 -7.469 -2.771 -12.476 1.00 0.00 O ATOM 0 H ASP A 16 -7.127 -0.672 -8.836 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.354 -3.341 -8.217 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.325 -4.056 -10.688 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.861 -4.144 -9.849 1.00 0.00 H new ATOM 180 N PRO A 17 -4.326 -1.776 -8.459 1.00 0.00 N ATOM 181 CA PRO A 17 -2.998 -1.197 -8.685 1.00 0.00 C ATOM 182 C PRO A 17 -2.038 -2.187 -9.336 1.00 0.00 C ATOM 183 O PRO A 17 -1.209 -1.811 -10.163 1.00 0.00 O ATOM 184 CB PRO A 17 -2.523 -0.839 -7.275 1.00 0.00 C ATOM 185 CG PRO A 17 -3.268 -1.765 -6.377 1.00 0.00 C ATOM 186 CD PRO A 17 -4.604 -1.989 -7.029 1.00 0.00 C ATOM 0 HA PRO A 17 -3.034 -0.347 -9.366 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.446 -0.972 -7.175 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.739 0.202 -7.037 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.731 -2.706 -6.254 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.386 -1.334 -5.383 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.981 -2.994 -6.838 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.354 -1.291 -6.657 1.00 0.00 H new ATOM 194 N GLY A 18 -2.156 -3.456 -8.956 1.00 0.00 N ATOM 195 CA GLY A 18 -1.292 -4.480 -9.513 1.00 0.00 C ATOM 196 C GLY A 18 -0.084 -4.758 -8.639 1.00 0.00 C ATOM 197 O GLY A 18 -0.040 -4.344 -7.480 1.00 0.00 O ATOM 0 H GLY A 18 -2.834 -3.793 -8.273 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.862 -5.400 -9.644 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.957 -4.169 -10.503 1.00 0.00 H new ATOM 201 N ILE A 19 0.897 -5.461 -9.195 1.00 0.00 N ATOM 202 CA ILE A 19 2.109 -5.794 -8.458 1.00 0.00 C ATOM 203 C ILE A 19 3.346 -5.231 -9.150 1.00 0.00 C ATOM 204 O ILE A 19 3.476 -5.274 -10.374 1.00 0.00 O ATOM 205 CB ILE A 19 2.272 -7.317 -8.300 1.00 0.00 C ATOM 206 CG1 ILE A 19 1.088 -7.902 -7.528 1.00 0.00 C ATOM 207 CG2 ILE A 19 3.582 -7.640 -7.595 1.00 0.00 C ATOM 208 CD1 ILE A 19 1.206 -9.388 -7.275 1.00 0.00 C ATOM 0 H ILE A 19 0.876 -5.811 -10.153 1.00 0.00 H new ATOM 0 HA ILE A 19 2.011 -5.343 -7.471 1.00 0.00 H new ATOM 0 HB ILE A 19 2.294 -7.769 -9.292 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.997 -7.385 -6.573 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.171 -7.708 -8.084 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.682 -8.720 -7.491 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.416 -7.253 -8.181 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.587 -7.178 -6.608 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.332 -9.734 -6.723 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.266 -9.915 -8.227 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.105 -9.588 -6.692 1.00 0.00 H new ATOM 220 N PRO A 20 4.277 -4.690 -8.351 1.00 0.00 N ATOM 221 CA PRO A 20 5.521 -4.110 -8.865 1.00 0.00 C ATOM 222 C PRO A 20 6.469 -5.169 -9.418 1.00 0.00 C ATOM 223 O PRO A 20 6.341 -6.353 -9.110 1.00 0.00 O ATOM 224 CB PRO A 20 6.133 -3.435 -7.634 1.00 0.00 C ATOM 225 CG PRO A 20 5.572 -4.183 -6.474 1.00 0.00 C ATOM 226 CD PRO A 20 4.188 -4.605 -6.884 1.00 0.00 C ATOM 0 HA PRO A 20 5.340 -3.428 -9.696 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.221 -3.491 -7.652 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.869 -2.379 -7.589 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.189 -5.049 -6.233 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.541 -3.556 -5.583 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.913 -5.563 -6.442 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.437 -3.881 -6.568 1.00 0.00 H new ATOM 234 N ALA A 21 7.422 -4.734 -10.237 1.00 0.00 N ATOM 235 CA ALA A 21 8.393 -5.644 -10.831 1.00 0.00 C ATOM 236 C ALA A 21 9.243 -6.317 -9.758 1.00 0.00 C ATOM 237 O ALA A 21 9.621 -5.689 -8.768 1.00 0.00 O ATOM 238 CB ALA A 21 9.279 -4.899 -11.819 1.00 0.00 C ATOM 0 H ALA A 21 7.542 -3.757 -10.504 1.00 0.00 H new ATOM 0 HA ALA A 21 7.846 -6.421 -11.365 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.000 -5.591 -12.255 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.663 -4.471 -12.610 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.810 -4.101 -11.301 1.00 0.00 H new ATOM 244 N TYR A 22 9.539 -7.595 -9.960 1.00 0.00 N ATOM 245 CA TYR A 22 10.342 -8.354 -9.008 1.00 0.00 C ATOM 246 C TYR A 22 9.983 -7.980 -7.573 1.00 0.00 C ATOM 247 O TYR A 22 10.860 -7.751 -6.741 1.00 0.00 O ATOM 248 CB TYR A 22 11.832 -8.106 -9.254 1.00 0.00 C ATOM 249 CG TYR A 22 12.138 -6.719 -9.770 1.00 0.00 C ATOM 250 CD1 TYR A 22 12.145 -6.449 -11.133 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.420 -5.677 -8.895 1.00 0.00 C ATOM 252 CE1 TYR A 22 12.425 -5.183 -11.610 1.00 0.00 C ATOM 253 CE2 TYR A 22 12.699 -4.407 -9.363 1.00 0.00 C ATOM 254 CZ TYR A 22 12.701 -4.166 -10.721 1.00 0.00 C ATOM 255 OH TYR A 22 12.980 -2.903 -11.190 1.00 0.00 O ATOM 0 H TYR A 22 9.235 -8.128 -10.775 1.00 0.00 H new ATOM 0 HA TYR A 22 10.128 -9.413 -9.153 1.00 0.00 H new ATOM 0 HB2 TYR A 22 12.377 -8.267 -8.324 1.00 0.00 H new ATOM 0 HB3 TYR A 22 12.201 -8.840 -9.970 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.928 -7.243 -11.832 1.00 0.00 H new ATOM 0 HD2 TYR A 22 12.421 -5.863 -7.831 1.00 0.00 H new ATOM 0 HE1 TYR A 22 12.428 -4.991 -12.673 1.00 0.00 H new ATOM 0 HE2 TYR A 22 12.914 -3.608 -8.669 1.00 0.00 H new ATOM 0 HH TYR A 22 13.151 -2.304 -10.434 1.00 0.00 H new ATOM 265 N GLY A 23 8.685 -7.921 -7.291 1.00 0.00 N ATOM 266 CA GLY A 23 8.231 -7.576 -5.957 1.00 0.00 C ATOM 267 C GLY A 23 7.275 -8.604 -5.385 1.00 0.00 C ATOM 268 O GLY A 23 7.016 -9.636 -6.006 1.00 0.00 O ATOM 0 H GLY A 23 7.940 -8.106 -7.963 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.093 -7.479 -5.297 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.740 -6.603 -5.984 1.00 0.00 H new ATOM 272 N LYS A 24 6.749 -8.325 -4.198 1.00 0.00 N ATOM 273 CA LYS A 24 5.816 -9.233 -3.541 1.00 0.00 C ATOM 274 C LYS A 24 4.488 -8.539 -3.259 1.00 0.00 C ATOM 275 O LYS A 24 4.420 -7.311 -3.194 1.00 0.00 O ATOM 276 CB LYS A 24 6.417 -9.757 -2.234 1.00 0.00 C ATOM 277 CG LYS A 24 5.696 -10.972 -1.677 1.00 0.00 C ATOM 278 CD LYS A 24 6.425 -11.552 -0.477 1.00 0.00 C ATOM 279 CE LYS A 24 7.847 -11.959 -0.832 1.00 0.00 C ATOM 280 NZ LYS A 24 7.916 -12.634 -2.157 1.00 0.00 N ATOM 0 H LYS A 24 6.953 -7.476 -3.670 1.00 0.00 H new ATOM 0 HA LYS A 24 5.632 -10.072 -4.212 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.464 -10.011 -2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.397 -8.961 -1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.682 -10.694 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.609 -11.732 -2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.446 -10.817 0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.880 -12.419 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.486 -11.076 -0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.236 -12.627 -0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.761 -13.240 -2.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.066 -13.217 -2.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.970 -11.918 -2.909 1.00 0.00 H new ATOM 294 N ARG A 25 3.434 -9.332 -3.092 1.00 0.00 N ATOM 295 CA ARG A 25 2.108 -8.793 -2.817 1.00 0.00 C ATOM 296 C ARG A 25 1.381 -9.641 -1.779 1.00 0.00 C ATOM 297 O ARG A 25 1.095 -10.816 -2.010 1.00 0.00 O ATOM 298 CB ARG A 25 1.284 -8.726 -4.105 1.00 0.00 C ATOM 299 CG ARG A 25 -0.158 -8.300 -3.884 1.00 0.00 C ATOM 300 CD ARG A 25 -0.309 -6.788 -3.955 1.00 0.00 C ATOM 301 NE ARG A 25 0.635 -6.102 -3.076 1.00 0.00 N ATOM 302 CZ ARG A 25 0.439 -5.939 -1.772 1.00 0.00 C ATOM 303 NH1 ARG A 25 -0.660 -6.410 -1.199 1.00 0.00 N ATOM 304 NH2 ARG A 25 1.344 -5.303 -1.039 1.00 0.00 N ATOM 0 H ARG A 25 3.473 -10.350 -3.142 1.00 0.00 H new ATOM 0 HA ARG A 25 2.228 -7.786 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.759 -8.028 -4.794 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.295 -9.705 -4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.796 -8.766 -4.635 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.499 -8.656 -2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.155 -6.456 -4.982 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.327 -6.512 -3.680 1.00 0.00 H new ATOM 0 HE ARG A 25 1.491 -5.728 -3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.358 -6.899 -1.759 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.808 -6.283 -0.198 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.190 -4.939 -1.477 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.193 -5.178 -0.038 1.00 0.00 H new ATOM 318 N THR A 26 1.084 -9.038 -0.632 1.00 0.00 N ATOM 319 CA THR A 26 0.392 -9.738 0.443 1.00 0.00 C ATOM 320 C THR A 26 -0.851 -8.974 0.886 1.00 0.00 C ATOM 321 O THR A 26 -0.753 -7.912 1.500 1.00 0.00 O ATOM 322 CB THR A 26 1.312 -9.948 1.661 1.00 0.00 C ATOM 323 OG1 THR A 26 2.496 -10.650 1.265 1.00 0.00 O ATOM 324 CG2 THR A 26 0.595 -10.727 2.753 1.00 0.00 C ATOM 0 H THR A 26 1.312 -8.066 -0.424 1.00 0.00 H new ATOM 0 HA THR A 26 0.097 -10.710 0.048 1.00 0.00 H new ATOM 0 HB THR A 26 1.585 -8.969 2.055 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.076 -10.778 2.044 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.264 -10.863 3.602 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.289 -10.176 3.072 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.295 -11.702 2.368 1.00 0.00 H new ATOM 332 N GLY A 27 -2.021 -9.522 0.570 1.00 0.00 N ATOM 333 CA GLY A 27 -3.266 -8.878 0.944 1.00 0.00 C ATOM 334 C GLY A 27 -4.230 -8.761 -0.220 1.00 0.00 C ATOM 335 O GLY A 27 -5.412 -9.081 -0.091 1.00 0.00 O ATOM 0 H GLY A 27 -2.128 -10.400 0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.738 -9.444 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.054 -7.884 1.337 1.00 0.00 H new ATOM 339 N SER A 28 -3.726 -8.298 -1.359 1.00 0.00 N ATOM 340 CA SER A 28 -4.551 -8.133 -2.550 1.00 0.00 C ATOM 341 C SER A 28 -5.891 -7.494 -2.197 1.00 0.00 C ATOM 342 O SER A 28 -6.916 -7.797 -2.808 1.00 0.00 O ATOM 343 CB SER A 28 -4.782 -9.485 -3.228 1.00 0.00 C ATOM 344 OG SER A 28 -4.877 -10.526 -2.271 1.00 0.00 O ATOM 0 H SER A 28 -2.750 -8.030 -1.482 1.00 0.00 H new ATOM 0 HA SER A 28 -4.023 -7.474 -3.239 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.696 -9.447 -3.820 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.964 -9.694 -3.917 1.00 0.00 H new ATOM 0 HG SER A 28 -5.427 -10.228 -1.517 1.00 0.00 H new ATOM 350 N SER A 29 -5.874 -6.607 -1.208 1.00 0.00 N ATOM 351 CA SER A 29 -7.087 -5.926 -0.770 1.00 0.00 C ATOM 352 C SER A 29 -6.950 -4.415 -0.932 1.00 0.00 C ATOM 353 O SER A 29 -5.925 -3.831 -0.579 1.00 0.00 O ATOM 354 CB SER A 29 -7.391 -6.269 0.690 1.00 0.00 C ATOM 355 OG SER A 29 -8.765 -6.083 0.982 1.00 0.00 O ATOM 0 H SER A 29 -5.033 -6.343 -0.694 1.00 0.00 H new ATOM 0 HA SER A 29 -7.912 -6.268 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.110 -7.303 0.890 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.788 -5.642 1.347 1.00 0.00 H new ATOM 0 HG SER A 29 -8.934 -6.310 1.920 1.00 0.00 H new ATOM 361 N PHE A 30 -7.992 -3.787 -1.468 1.00 0.00 N ATOM 362 CA PHE A 30 -7.990 -2.344 -1.678 1.00 0.00 C ATOM 363 C PHE A 30 -9.300 -1.723 -1.204 1.00 0.00 C ATOM 364 O PHE A 30 -10.341 -1.876 -1.846 1.00 0.00 O ATOM 365 CB PHE A 30 -7.766 -2.023 -3.157 1.00 0.00 C ATOM 366 CG PHE A 30 -6.925 -3.043 -3.871 1.00 0.00 C ATOM 367 CD1 PHE A 30 -5.652 -3.350 -3.419 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.409 -3.695 -4.994 1.00 0.00 C ATOM 369 CE1 PHE A 30 -4.876 -4.287 -4.075 1.00 0.00 C ATOM 370 CE2 PHE A 30 -6.638 -4.633 -5.654 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.370 -4.931 -5.193 1.00 0.00 C ATOM 0 H PHE A 30 -8.848 -4.255 -1.765 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.175 -1.918 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.733 -1.948 -3.655 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.288 -1.047 -3.240 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.261 -2.852 -2.544 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.400 -3.467 -5.358 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.884 -4.516 -3.714 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.026 -5.133 -6.529 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.767 -5.666 -5.705 1.00 0.00 H new ATOM 381 N LEU A 31 -9.243 -1.024 -0.076 1.00 0.00 N ATOM 382 CA LEU A 31 -10.425 -0.380 0.486 1.00 0.00 C ATOM 383 C LEU A 31 -10.269 1.138 0.489 1.00 0.00 C ATOM 384 O LEU A 31 -9.192 1.662 0.201 1.00 0.00 O ATOM 385 CB LEU A 31 -10.675 -0.881 1.910 1.00 0.00 C ATOM 386 CG LEU A 31 -11.436 -2.201 2.033 1.00 0.00 C ATOM 387 CD1 LEU A 31 -11.447 -2.678 3.477 1.00 0.00 C ATOM 388 CD2 LEU A 31 -12.856 -2.049 1.508 1.00 0.00 C ATOM 0 H LEU A 31 -8.391 -0.889 0.468 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.280 -0.638 -0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.712 -0.992 2.409 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.228 -0.114 2.452 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.925 -2.951 1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -11.993 -3.619 3.545 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -10.423 -2.827 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -11.933 -1.930 4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.383 -2.998 1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.377 -1.285 2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.826 -1.754 0.459 1.00 0.00 H new ATOM 400 N HIS A 32 -11.349 1.838 0.818 1.00 0.00 N ATOM 401 CA HIS A 32 -11.332 3.296 0.861 1.00 0.00 C ATOM 402 C HIS A 32 -10.487 3.795 2.029 1.00 0.00 C ATOM 403 O HIS A 32 -11.018 4.250 3.042 1.00 0.00 O ATOM 404 CB HIS A 32 -12.756 3.841 0.976 1.00 0.00 C ATOM 405 CG HIS A 32 -13.429 4.041 -0.347 1.00 0.00 C ATOM 406 ND1 HIS A 32 -14.800 4.080 -0.495 1.00 0.00 N ATOM 407 CD2 HIS A 32 -12.913 4.217 -1.586 1.00 0.00 C ATOM 408 CE1 HIS A 32 -15.097 4.268 -1.768 1.00 0.00 C ATOM 409 NE2 HIS A 32 -13.970 4.355 -2.451 1.00 0.00 N ATOM 0 H HIS A 32 -12.247 1.420 1.059 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.887 3.657 -0.066 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.352 3.154 1.577 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.731 4.792 1.509 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.865 4.244 -1.846 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -16.093 4.339 -2.181 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -13.897 4.501 -3.458 1.00 0.00 H new ATOM 417 N GLY A 33 -9.169 3.704 1.882 1.00 0.00 N ATOM 418 CA GLY A 33 -8.272 4.149 2.933 1.00 0.00 C ATOM 419 C GLY A 33 -7.474 3.010 3.535 1.00 0.00 C ATOM 420 O GLY A 33 -7.338 2.915 4.755 1.00 0.00 O ATOM 0 H GLY A 33 -8.706 3.330 1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.587 4.895 2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.850 4.638 3.717 1.00 0.00 H new ATOM 424 N ASP A 34 -6.948 2.142 2.679 1.00 0.00 N ATOM 425 CA ASP A 34 -6.159 1.002 3.133 1.00 0.00 C ATOM 426 C ASP A 34 -4.704 1.139 2.697 1.00 0.00 C ATOM 427 O ASP A 34 -4.326 2.121 2.056 1.00 0.00 O ATOM 428 CB ASP A 34 -6.747 -0.301 2.589 1.00 0.00 C ATOM 429 CG ASP A 34 -6.463 -1.486 3.492 1.00 0.00 C ATOM 430 OD1 ASP A 34 -6.811 -1.416 4.690 1.00 0.00 O ATOM 431 OD2 ASP A 34 -5.894 -2.482 3.001 1.00 0.00 O ATOM 0 H ASP A 34 -7.053 2.205 1.666 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.192 0.980 4.222 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.825 -0.188 2.470 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.336 -0.496 1.598 1.00 0.00 H new ATOM 436 N THR A 35 -3.889 0.150 3.050 1.00 0.00 N ATOM 437 CA THR A 35 -2.475 0.161 2.697 1.00 0.00 C ATOM 438 C THR A 35 -1.984 -1.240 2.349 1.00 0.00 C ATOM 439 O THR A 35 -2.292 -2.208 3.046 1.00 0.00 O ATOM 440 CB THR A 35 -1.615 0.724 3.844 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.035 0.163 5.093 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.718 2.240 3.904 1.00 0.00 C ATOM 0 H THR A 35 -4.184 -0.669 3.581 1.00 0.00 H new ATOM 0 HA THR A 35 -2.372 0.806 1.824 1.00 0.00 H new ATOM 0 HB THR A 35 -0.576 0.453 3.655 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.482 0.525 5.817 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.102 2.614 4.722 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.370 2.666 2.963 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.756 2.528 4.070 1.00 0.00 H new ATOM 450 N LEU A 36 -1.220 -1.341 1.268 1.00 0.00 N ATOM 451 CA LEU A 36 -0.684 -2.625 0.828 1.00 0.00 C ATOM 452 C LEU A 36 0.774 -2.779 1.246 1.00 0.00 C ATOM 453 O LEU A 36 1.560 -1.835 1.159 1.00 0.00 O ATOM 454 CB LEU A 36 -0.808 -2.757 -0.691 1.00 0.00 C ATOM 455 CG LEU A 36 -2.222 -2.974 -1.233 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.243 -2.822 -2.746 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.745 -4.344 -0.826 1.00 0.00 C ATOM 0 H LEU A 36 -0.957 -0.550 0.680 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.264 -3.416 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.399 -1.856 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.184 -3.590 -1.015 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.875 -2.215 -0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.257 -2.980 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.911 -1.819 -3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.576 -3.558 -3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.752 -4.481 -1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.090 -5.117 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.768 -4.416 0.261 1.00 0.00 H new ATOM 469 N THR A 37 1.132 -3.978 1.697 1.00 0.00 N ATOM 470 CA THR A 37 2.496 -4.257 2.127 1.00 0.00 C ATOM 471 C THR A 37 3.259 -5.038 1.064 1.00 0.00 C ATOM 472 O THR A 37 2.928 -6.186 0.766 1.00 0.00 O ATOM 473 CB THR A 37 2.518 -5.051 3.447 1.00 0.00 C ATOM 474 OG1 THR A 37 1.538 -4.528 4.350 1.00 0.00 O ATOM 475 CG2 THR A 37 3.894 -4.991 4.092 1.00 0.00 C ATOM 0 H THR A 37 0.495 -4.771 1.774 1.00 0.00 H new ATOM 0 HA THR A 37 2.981 -3.294 2.283 1.00 0.00 H new ATOM 0 HB THR A 37 2.285 -6.092 3.223 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.557 -5.039 5.186 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.885 -5.559 5.022 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.633 -5.418 3.414 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.152 -3.953 4.303 1.00 0.00 H new ATOM 483 N PHE A 38 4.282 -4.410 0.494 1.00 0.00 N ATOM 484 CA PHE A 38 5.092 -5.047 -0.537 1.00 0.00 C ATOM 485 C PHE A 38 6.425 -5.521 0.034 1.00 0.00 C ATOM 486 O PHE A 38 6.875 -5.035 1.071 1.00 0.00 O ATOM 487 CB PHE A 38 5.336 -4.077 -1.696 1.00 0.00 C ATOM 488 CG PHE A 38 4.074 -3.614 -2.365 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.359 -2.540 -1.858 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.603 -4.251 -3.501 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.198 -2.111 -2.472 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.442 -3.826 -4.120 1.00 0.00 C ATOM 493 CZ PHE A 38 1.738 -2.755 -3.604 1.00 0.00 C ATOM 0 H PHE A 38 4.570 -3.460 0.729 1.00 0.00 H new ATOM 0 HA PHE A 38 4.547 -5.915 -0.908 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.880 -3.209 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 38 5.974 -4.560 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.714 -2.033 -0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.149 -5.089 -3.908 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.651 -1.273 -2.067 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.086 -4.331 -5.006 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.830 -2.422 -4.085 1.00 0.00 H new ATOM 503 N GLU A 39 7.051 -6.472 -0.652 1.00 0.00 N ATOM 504 CA GLU A 39 8.332 -7.012 -0.212 1.00 0.00 C ATOM 505 C GLU A 39 9.180 -7.443 -1.405 1.00 0.00 C ATOM 506 O GLU A 39 8.728 -8.204 -2.260 1.00 0.00 O ATOM 507 CB GLU A 39 8.114 -8.201 0.728 1.00 0.00 C ATOM 508 CG GLU A 39 9.385 -8.677 1.411 1.00 0.00 C ATOM 509 CD GLU A 39 9.950 -7.651 2.373 1.00 0.00 C ATOM 510 OE1 GLU A 39 10.557 -6.666 1.902 1.00 0.00 O ATOM 511 OE2 GLU A 39 9.785 -7.832 3.598 1.00 0.00 O ATOM 0 H GLU A 39 6.692 -6.884 -1.513 1.00 0.00 H new ATOM 0 HA GLU A 39 8.863 -6.226 0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.385 -7.923 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.684 -9.027 0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.178 -9.601 1.951 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.134 -8.911 0.654 1.00 0.00 H new ATOM 518 N CYS A 40 10.413 -6.949 -1.457 1.00 0.00 N ATOM 519 CA CYS A 40 11.325 -7.279 -2.544 1.00 0.00 C ATOM 520 C CYS A 40 12.321 -8.351 -2.112 1.00 0.00 C ATOM 521 O CYS A 40 12.666 -8.475 -0.937 1.00 0.00 O ATOM 522 CB CYS A 40 12.074 -6.029 -3.008 1.00 0.00 C ATOM 523 SG CYS A 40 10.991 -4.697 -3.618 1.00 0.00 S ATOM 0 H CYS A 40 10.803 -6.318 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 40 10.735 -7.669 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.670 -5.647 -2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.770 -6.308 -3.799 1.00 0.00 H new ATOM 528 N PRO A 41 12.796 -9.145 -3.084 1.00 0.00 N ATOM 529 CA PRO A 41 13.759 -10.220 -2.828 1.00 0.00 C ATOM 530 C PRO A 41 15.138 -9.685 -2.457 1.00 0.00 C ATOM 531 O PRO A 41 15.499 -8.566 -2.819 1.00 0.00 O ATOM 532 CB PRO A 41 13.817 -10.968 -4.162 1.00 0.00 C ATOM 533 CG PRO A 41 13.423 -9.956 -5.182 1.00 0.00 C ATOM 534 CD PRO A 41 12.428 -9.054 -4.507 1.00 0.00 C ATOM 0 HA PRO A 41 13.460 -10.844 -1.986 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.817 -11.356 -4.355 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.138 -11.821 -4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.290 -9.392 -5.527 1.00 0.00 H new ATOM 0 HG3 PRO A 41 12.985 -10.435 -6.058 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.498 -8.031 -4.876 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.404 -9.385 -4.679 1.00 0.00 H new ATOM 542 N ALA A 42 15.905 -10.493 -1.732 1.00 0.00 N ATOM 543 CA ALA A 42 17.246 -10.102 -1.314 1.00 0.00 C ATOM 544 C ALA A 42 18.072 -9.618 -2.501 1.00 0.00 C ATOM 545 O ALA A 42 18.880 -8.699 -2.373 1.00 0.00 O ATOM 546 CB ALA A 42 17.943 -11.265 -0.622 1.00 0.00 C ATOM 0 H ALA A 42 15.621 -11.422 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 42 17.154 -9.276 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 42 18.943 -10.959 -0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 42 17.369 -11.563 0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.016 -12.107 -1.310 1.00 0.00 H new ATOM 552 N ALA A 43 17.864 -10.244 -3.655 1.00 0.00 N ATOM 553 CA ALA A 43 18.589 -9.876 -4.865 1.00 0.00 C ATOM 554 C ALA A 43 18.469 -8.381 -5.143 1.00 0.00 C ATOM 555 O ALA A 43 19.298 -7.801 -5.844 1.00 0.00 O ATOM 556 CB ALA A 43 18.077 -10.679 -6.052 1.00 0.00 C ATOM 0 H ALA A 43 17.200 -11.008 -3.777 1.00 0.00 H new ATOM 0 HA ALA A 43 19.643 -10.107 -4.712 1.00 0.00 H new ATOM 0 HB1 ALA A 43 18.627 -10.394 -6.949 1.00 0.00 H new ATOM 0 HB2 ALA A 43 18.221 -11.742 -5.861 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.016 -10.477 -6.198 1.00 0.00 H new ATOM 562 N PHE A 44 17.430 -7.763 -4.591 1.00 0.00 N ATOM 563 CA PHE A 44 17.200 -6.336 -4.782 1.00 0.00 C ATOM 564 C PHE A 44 16.872 -5.656 -3.456 1.00 0.00 C ATOM 565 O PHE A 44 16.521 -6.316 -2.479 1.00 0.00 O ATOM 566 CB PHE A 44 16.063 -6.109 -5.779 1.00 0.00 C ATOM 567 CG PHE A 44 16.134 -7.004 -6.983 1.00 0.00 C ATOM 568 CD1 PHE A 44 17.293 -7.079 -7.739 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.043 -7.770 -7.360 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.363 -7.902 -8.848 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.107 -8.595 -8.467 1.00 0.00 C ATOM 572 CZ PHE A 44 16.268 -8.660 -9.213 1.00 0.00 C ATOM 0 H PHE A 44 16.734 -8.228 -4.008 1.00 0.00 H new ATOM 0 HA PHE A 44 18.115 -5.897 -5.180 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.110 -6.268 -5.274 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.080 -5.070 -6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 44 18.152 -6.487 -7.459 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.132 -7.722 -6.782 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.273 -7.952 -9.428 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.250 -9.189 -8.749 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.319 -9.302 -10.080 1.00 0.00 H new ATOM 582 N GLU A 45 16.990 -4.332 -3.431 1.00 0.00 N ATOM 583 CA GLU A 45 16.707 -3.563 -2.225 1.00 0.00 C ATOM 584 C GLU A 45 15.417 -2.761 -2.381 1.00 0.00 C ATOM 585 O GLU A 45 15.209 -2.089 -3.392 1.00 0.00 O ATOM 586 CB GLU A 45 17.870 -2.621 -1.909 1.00 0.00 C ATOM 587 CG GLU A 45 17.861 -2.099 -0.482 1.00 0.00 C ATOM 588 CD GLU A 45 17.490 -3.168 0.527 1.00 0.00 C ATOM 589 OE1 GLU A 45 18.221 -4.177 0.618 1.00 0.00 O ATOM 590 OE2 GLU A 45 16.470 -2.997 1.226 1.00 0.00 O ATOM 0 H GLU A 45 17.279 -3.770 -4.232 1.00 0.00 H new ATOM 0 HA GLU A 45 16.582 -4.264 -1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.809 -3.144 -2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.839 -1.776 -2.596 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.846 -1.701 -0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 45 17.155 -1.272 -0.406 1.00 0.00 H new ATOM 597 N LEU A 46 14.555 -2.838 -1.374 1.00 0.00 N ATOM 598 CA LEU A 46 13.285 -2.120 -1.398 1.00 0.00 C ATOM 599 C LEU A 46 13.504 -0.634 -1.663 1.00 0.00 C ATOM 600 O LEU A 46 14.426 -0.025 -1.121 1.00 0.00 O ATOM 601 CB LEU A 46 12.545 -2.309 -0.072 1.00 0.00 C ATOM 602 CG LEU A 46 11.030 -2.102 -0.114 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.383 -3.086 -1.077 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.434 -2.246 1.279 1.00 0.00 C ATOM 0 H LEU A 46 14.712 -3.390 -0.531 1.00 0.00 H new ATOM 0 HA LEU A 46 12.680 -2.529 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.744 -3.317 0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.966 -1.618 0.658 1.00 0.00 H new ATOM 0 HG LEU A 46 10.830 -1.092 -0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.305 -2.924 -1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.788 -2.936 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.591 -4.105 -0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.356 -2.096 1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.644 -3.244 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.875 -1.502 1.942 1.00 0.00 H new ATOM 616 N VAL A 47 12.648 -0.056 -2.500 1.00 0.00 N ATOM 617 CA VAL A 47 12.746 1.360 -2.835 1.00 0.00 C ATOM 618 C VAL A 47 11.384 1.930 -3.216 1.00 0.00 C ATOM 619 O VAL A 47 10.458 1.188 -3.542 1.00 0.00 O ATOM 620 CB VAL A 47 13.730 1.595 -3.996 1.00 0.00 C ATOM 621 CG1 VAL A 47 13.688 3.047 -4.446 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.140 1.196 -3.587 1.00 0.00 C ATOM 0 H VAL A 47 11.880 -0.546 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 47 13.115 1.871 -1.946 1.00 0.00 H new ATOM 0 HB VAL A 47 13.429 0.970 -4.837 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.390 3.194 -5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 47 12.681 3.295 -4.781 1.00 0.00 H new ATOM 0 HG13 VAL A 47 13.963 3.694 -3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.823 1.368 -4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.453 1.793 -2.731 1.00 0.00 H new ATOM 0 HG23 VAL A 47 15.156 0.140 -3.318 1.00 0.00 H new ATOM 632 N GLY A 48 11.269 3.254 -3.172 1.00 0.00 N ATOM 633 CA GLY A 48 10.016 3.901 -3.514 1.00 0.00 C ATOM 634 C GLY A 48 9.079 4.015 -2.328 1.00 0.00 C ATOM 635 O GLY A 48 9.370 4.724 -1.366 1.00 0.00 O ATOM 0 H GLY A 48 12.021 3.890 -2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.221 4.896 -3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.525 3.338 -4.308 1.00 0.00 H new ATOM 639 N GLU A 49 7.950 3.316 -2.399 1.00 0.00 N ATOM 640 CA GLU A 49 6.967 3.344 -1.323 1.00 0.00 C ATOM 641 C GLU A 49 6.601 1.930 -0.882 1.00 0.00 C ATOM 642 O GLU A 49 5.583 1.381 -1.305 1.00 0.00 O ATOM 643 CB GLU A 49 5.709 4.092 -1.771 1.00 0.00 C ATOM 644 CG GLU A 49 5.910 5.592 -1.911 1.00 0.00 C ATOM 645 CD GLU A 49 5.788 6.323 -0.588 1.00 0.00 C ATOM 646 OE1 GLU A 49 6.398 5.867 0.401 1.00 0.00 O ATOM 647 OE2 GLU A 49 5.081 7.352 -0.543 1.00 0.00 O ATOM 0 H GLU A 49 7.694 2.724 -3.189 1.00 0.00 H new ATOM 0 HA GLU A 49 7.410 3.867 -0.475 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.377 3.688 -2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.911 3.906 -1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.894 5.785 -2.339 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.175 5.990 -2.611 1.00 0.00 H new ATOM 654 N ARG A 50 7.438 1.346 -0.031 1.00 0.00 N ATOM 655 CA ARG A 50 7.204 -0.004 0.466 1.00 0.00 C ATOM 656 C ARG A 50 5.714 -0.259 0.669 1.00 0.00 C ATOM 657 O ARG A 50 5.241 -1.387 0.529 1.00 0.00 O ATOM 658 CB ARG A 50 7.954 -0.224 1.781 1.00 0.00 C ATOM 659 CG ARG A 50 7.244 0.360 2.991 1.00 0.00 C ATOM 660 CD ARG A 50 7.358 1.876 3.026 1.00 0.00 C ATOM 661 NE ARG A 50 8.673 2.316 3.487 1.00 0.00 N ATOM 662 CZ ARG A 50 9.196 3.501 3.192 1.00 0.00 C ATOM 663 NH1 ARG A 50 8.520 4.360 2.442 1.00 0.00 N ATOM 664 NH2 ARG A 50 10.398 3.828 3.648 1.00 0.00 N ATOM 0 H ARG A 50 8.285 1.787 0.329 1.00 0.00 H new ATOM 0 HA ARG A 50 7.577 -0.707 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.095 -1.294 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.946 0.221 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.193 0.074 2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.671 -0.059 3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.170 2.277 2.030 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.589 2.282 3.683 1.00 0.00 H new ATOM 0 HE ARG A 50 9.219 1.679 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.596 4.112 2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.924 5.269 2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.921 3.169 4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.799 4.738 3.421 1.00 0.00 H new ATOM 678 N VAL A 51 4.978 0.798 1.001 1.00 0.00 N ATOM 679 CA VAL A 51 3.541 0.690 1.223 1.00 0.00 C ATOM 680 C VAL A 51 2.834 2.000 0.896 1.00 0.00 C ATOM 681 O VAL A 51 3.201 3.059 1.406 1.00 0.00 O ATOM 682 CB VAL A 51 3.226 0.298 2.679 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.900 1.258 3.647 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.723 0.265 2.907 1.00 0.00 C ATOM 0 H VAL A 51 5.354 1.739 1.122 1.00 0.00 H new ATOM 0 HA VAL A 51 3.176 -0.092 0.557 1.00 0.00 H new ATOM 0 HB VAL A 51 3.620 -0.701 2.863 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.667 0.966 4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.979 1.227 3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.538 2.270 3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.518 -0.014 3.941 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.303 1.251 2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.269 -0.466 2.237 1.00 0.00 H new ATOM 694 N ILE A 52 1.819 1.922 0.042 1.00 0.00 N ATOM 695 CA ILE A 52 1.060 3.102 -0.351 1.00 0.00 C ATOM 696 C ILE A 52 -0.305 3.130 0.329 1.00 0.00 C ATOM 697 O ILE A 52 -0.727 2.148 0.941 1.00 0.00 O ATOM 698 CB ILE A 52 0.861 3.160 -1.878 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.452 1.786 -2.413 1.00 0.00 C ATOM 700 CG2 ILE A 52 2.132 3.644 -2.559 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.007 1.812 -3.855 1.00 0.00 C ATOM 0 H ILE A 52 1.504 1.054 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 52 1.639 3.969 -0.034 1.00 0.00 H new ATOM 0 HB ILE A 52 0.062 3.867 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.296 1.103 -2.321 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.350 1.387 -1.792 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.976 3.680 -3.637 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.383 4.640 -2.195 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.949 2.959 -2.333 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.281 0.805 -4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.871 2.469 -3.950 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.801 2.181 -4.487 1.00 0.00 H new ATOM 713 N THR A 53 -0.993 4.262 0.218 1.00 0.00 N ATOM 714 CA THR A 53 -2.310 4.419 0.821 1.00 0.00 C ATOM 715 C THR A 53 -3.341 4.854 -0.214 1.00 0.00 C ATOM 716 O THR A 53 -3.026 5.595 -1.145 1.00 0.00 O ATOM 717 CB THR A 53 -2.284 5.447 1.967 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.362 5.029 2.980 1.00 0.00 O ATOM 719 CG2 THR A 53 -3.669 5.618 2.573 1.00 0.00 C ATOM 0 H THR A 53 -0.659 5.084 -0.285 1.00 0.00 H new ATOM 0 HA THR A 53 -2.592 3.446 1.222 1.00 0.00 H new ATOM 0 HB THR A 53 -1.963 6.405 1.558 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.350 5.689 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.625 6.349 3.380 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.361 5.965 1.806 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.014 4.662 2.967 1.00 0.00 H new ATOM 727 N CYS A 54 -4.574 4.389 -0.045 1.00 0.00 N ATOM 728 CA CYS A 54 -5.653 4.731 -0.965 1.00 0.00 C ATOM 729 C CYS A 54 -6.405 5.969 -0.485 1.00 0.00 C ATOM 730 O CYS A 54 -6.663 6.126 0.708 1.00 0.00 O ATOM 731 CB CYS A 54 -6.622 3.555 -1.106 1.00 0.00 C ATOM 732 SG CYS A 54 -7.586 3.568 -2.651 1.00 0.00 S ATOM 0 H CYS A 54 -4.851 3.774 0.720 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.213 4.950 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.058 2.624 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.310 3.562 -0.261 1.00 0.00 H new ATOM 737 N GLN A 55 -6.753 6.843 -1.424 1.00 0.00 N ATOM 738 CA GLN A 55 -7.474 8.067 -1.097 1.00 0.00 C ATOM 739 C GLN A 55 -8.982 7.847 -1.173 1.00 0.00 C ATOM 740 O GLN A 55 -9.443 6.735 -1.424 1.00 0.00 O ATOM 741 CB GLN A 55 -7.063 9.196 -2.044 1.00 0.00 C ATOM 742 CG GLN A 55 -5.560 9.411 -2.117 1.00 0.00 C ATOM 743 CD GLN A 55 -5.188 10.676 -2.865 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.900 11.708 -2.259 1.00 0.00 O ATOM 745 NE2 GLN A 55 -5.191 10.602 -4.191 1.00 0.00 N ATOM 0 H GLN A 55 -6.547 6.726 -2.416 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.217 8.348 -0.076 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.439 8.976 -3.043 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.539 10.122 -1.721 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.154 9.458 -1.107 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.097 8.554 -2.607 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.436 9.726 -4.652 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.948 11.421 -4.748 1.00 0.00 H new ATOM 754 N GLN A 56 -9.742 8.915 -0.955 1.00 0.00 N ATOM 755 CA GLN A 56 -11.198 8.837 -0.998 1.00 0.00 C ATOM 756 C GLN A 56 -11.708 8.972 -2.429 1.00 0.00 C ATOM 757 O GLN A 56 -12.887 8.753 -2.701 1.00 0.00 O ATOM 758 CB GLN A 56 -11.814 9.927 -0.119 1.00 0.00 C ATOM 759 CG GLN A 56 -11.271 9.943 1.301 1.00 0.00 C ATOM 760 CD GLN A 56 -11.875 11.049 2.144 1.00 0.00 C ATOM 761 OE1 GLN A 56 -12.832 11.706 1.734 1.00 0.00 O ATOM 762 NE2 GLN A 56 -11.317 11.261 3.330 1.00 0.00 N ATOM 0 H GLN A 56 -9.375 9.844 -0.747 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.496 7.861 -0.616 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.633 10.898 -0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.894 9.787 -0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.471 8.981 1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -10.188 10.065 1.271 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -10.525 10.693 3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -11.680 11.992 3.941 1.00 0.00 H new ATOM 771 N ASN A 57 -10.811 9.335 -3.340 1.00 0.00 N ATOM 772 CA ASN A 57 -11.171 9.501 -4.743 1.00 0.00 C ATOM 773 C ASN A 57 -11.013 8.188 -5.504 1.00 0.00 C ATOM 774 O ASN A 57 -10.996 8.169 -6.734 1.00 0.00 O ATOM 775 CB ASN A 57 -10.305 10.584 -5.389 1.00 0.00 C ATOM 776 CG ASN A 57 -8.923 10.666 -4.769 1.00 0.00 C ATOM 777 OD1 ASN A 57 -8.778 10.980 -3.588 1.00 0.00 O ATOM 778 ND2 ASN A 57 -7.899 10.383 -5.567 1.00 0.00 N ATOM 0 H ASN A 57 -9.830 9.520 -3.132 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.217 9.805 -4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.210 10.381 -6.456 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.802 11.549 -5.291 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.946 10.421 -5.206 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.066 10.127 -6.540 1.00 0.00 H new ATOM 785 N ASN A 58 -10.899 7.091 -4.762 1.00 0.00 N ATOM 786 CA ASN A 58 -10.743 5.772 -5.366 1.00 0.00 C ATOM 787 C ASN A 58 -9.452 5.695 -6.177 1.00 0.00 C ATOM 788 O ASN A 58 -9.432 5.146 -7.278 1.00 0.00 O ATOM 789 CB ASN A 58 -11.941 5.454 -6.262 1.00 0.00 C ATOM 790 CG ASN A 58 -13.232 6.051 -5.736 1.00 0.00 C ATOM 791 OD1 ASN A 58 -13.418 6.186 -4.526 1.00 0.00 O ATOM 792 ND2 ASN A 58 -14.130 6.412 -6.644 1.00 0.00 N ATOM 0 H ASN A 58 -10.912 7.089 -3.742 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.692 5.036 -4.564 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -11.751 5.834 -7.266 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -12.052 4.373 -6.346 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -15.017 6.820 -6.350 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -13.933 6.281 -7.636 1.00 0.00 H new ATOM 799 N GLN A 59 -8.378 6.248 -5.623 1.00 0.00 N ATOM 800 CA GLN A 59 -7.084 6.241 -6.295 1.00 0.00 C ATOM 801 C GLN A 59 -5.945 6.201 -5.282 1.00 0.00 C ATOM 802 O GLN A 59 -6.099 6.638 -4.142 1.00 0.00 O ATOM 803 CB GLN A 59 -6.943 7.475 -7.189 1.00 0.00 C ATOM 804 CG GLN A 59 -5.500 7.862 -7.469 1.00 0.00 C ATOM 805 CD GLN A 59 -4.781 6.846 -8.335 1.00 0.00 C ATOM 806 OE1 GLN A 59 -3.684 6.396 -8.004 1.00 0.00 O ATOM 807 NE2 GLN A 59 -5.398 6.479 -9.453 1.00 0.00 N ATOM 0 H GLN A 59 -8.378 6.706 -4.712 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.029 5.345 -6.913 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.450 7.288 -8.135 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -7.451 8.316 -6.716 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.478 8.834 -7.961 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.967 7.971 -6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.307 6.878 -9.688 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -4.963 5.799 -10.076 1.00 0.00 H new ATOM 816 N TRP A 60 -4.802 5.672 -5.705 1.00 0.00 N ATOM 817 CA TRP A 60 -3.637 5.574 -4.834 1.00 0.00 C ATOM 818 C TRP A 60 -2.893 6.903 -4.767 1.00 0.00 C ATOM 819 O TRP A 60 -2.821 7.635 -5.755 1.00 0.00 O ATOM 820 CB TRP A 60 -2.697 4.473 -5.328 1.00 0.00 C ATOM 821 CG TRP A 60 -3.214 3.090 -5.070 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.856 2.276 -5.959 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.135 2.361 -3.841 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.180 1.085 -5.357 1.00 0.00 N ATOM 825 CE2 TRP A 60 -3.748 1.111 -4.057 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.604 2.640 -2.579 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -3.844 0.147 -3.058 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -2.701 1.682 -1.588 1.00 0.00 C ATOM 829 CH2 TRP A 60 -3.316 0.447 -1.832 1.00 0.00 C ATOM 0 H TRP A 60 -4.658 5.305 -6.646 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.984 5.323 -3.832 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.533 4.598 -6.398 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.728 4.587 -4.842 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -4.077 2.531 -6.985 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.664 0.307 -5.805 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.126 3.588 -2.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -4.319 -0.805 -3.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.296 1.889 -0.608 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -3.374 -0.282 -1.037 1.00 0.00 H new ATOM 840 N SER A 61 -2.340 7.209 -3.598 1.00 0.00 N ATOM 841 CA SER A 61 -1.604 8.453 -3.403 1.00 0.00 C ATOM 842 C SER A 61 -0.099 8.210 -3.468 1.00 0.00 C ATOM 843 O SER A 61 0.692 9.005 -2.961 1.00 0.00 O ATOM 844 CB SER A 61 -1.973 9.083 -2.058 1.00 0.00 C ATOM 845 OG SER A 61 -1.468 8.314 -0.980 1.00 0.00 O ATOM 0 H SER A 61 -2.387 6.613 -2.772 1.00 0.00 H new ATOM 0 HA SER A 61 -1.879 9.138 -4.205 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.573 10.096 -2.005 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.057 9.163 -1.975 1.00 0.00 H new ATOM 0 HG SER A 61 -1.913 7.441 -0.964 1.00 0.00 H new ATOM 851 N GLY A 62 0.289 7.104 -4.096 1.00 0.00 N ATOM 852 CA GLY A 62 1.697 6.774 -4.216 1.00 0.00 C ATOM 853 C GLY A 62 1.958 5.722 -5.275 1.00 0.00 C ATOM 854 O GLY A 62 1.143 4.823 -5.480 1.00 0.00 O ATOM 0 H GLY A 62 -0.347 6.431 -4.524 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.259 7.676 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.066 6.417 -3.255 1.00 0.00 H new ATOM 858 N ASN A 63 3.096 5.835 -5.951 1.00 0.00 N ATOM 859 CA ASN A 63 3.461 4.886 -6.997 1.00 0.00 C ATOM 860 C ASN A 63 3.884 3.549 -6.396 1.00 0.00 C ATOM 861 O ASN A 63 4.165 3.454 -5.201 1.00 0.00 O ATOM 862 CB ASN A 63 4.594 5.453 -7.856 1.00 0.00 C ATOM 863 CG ASN A 63 4.091 6.417 -8.913 1.00 0.00 C ATOM 864 OD1 ASN A 63 2.899 6.456 -9.217 1.00 0.00 O ATOM 865 ND2 ASN A 63 5.001 7.201 -9.479 1.00 0.00 N ATOM 0 H ASN A 63 3.781 6.574 -5.794 1.00 0.00 H new ATOM 0 HA ASN A 63 2.585 4.721 -7.625 1.00 0.00 H new ATOM 0 HB2 ASN A 63 5.312 5.964 -7.214 1.00 0.00 H new ATOM 0 HB3 ASN A 63 5.125 4.633 -8.339 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.722 7.870 -10.197 1.00 0.00 H new ATOM 0 HD22 ASN A 63 5.979 7.134 -9.196 1.00 0.00 H new ATOM 872 N LYS A 64 3.927 2.518 -7.233 1.00 0.00 N ATOM 873 CA LYS A 64 4.316 1.186 -6.786 1.00 0.00 C ATOM 874 C LYS A 64 5.757 1.179 -6.285 1.00 0.00 C ATOM 875 O LYS A 64 6.626 1.873 -6.814 1.00 0.00 O ATOM 876 CB LYS A 64 4.157 0.176 -7.926 1.00 0.00 C ATOM 877 CG LYS A 64 2.743 -0.357 -8.072 1.00 0.00 C ATOM 878 CD LYS A 64 2.732 -1.748 -8.683 1.00 0.00 C ATOM 879 CE LYS A 64 1.463 -1.996 -9.485 1.00 0.00 C ATOM 880 NZ LYS A 64 1.160 -0.865 -10.405 1.00 0.00 N ATOM 0 H LYS A 64 3.697 2.579 -8.225 1.00 0.00 H new ATOM 0 HA LYS A 64 3.662 0.901 -5.962 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.457 0.647 -8.862 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.836 -0.660 -7.757 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.261 -0.384 -7.095 1.00 0.00 H new ATOM 0 HG3 LYS A 64 2.160 0.320 -8.696 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.601 -1.869 -9.329 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.816 -2.494 -7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 64 1.571 -2.915 -10.062 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.625 -2.144 -8.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 0.348 -1.114 -11.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 0.932 -0.016 -9.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 1.988 -0.674 -11.004 1.00 0.00 H new ATOM 894 N PRO A 65 6.019 0.377 -5.243 1.00 0.00 N ATOM 895 CA PRO A 65 7.354 0.260 -4.650 1.00 0.00 C ATOM 896 C PRO A 65 8.337 -0.454 -5.571 1.00 0.00 C ATOM 897 O PRO A 65 8.085 -1.573 -6.016 1.00 0.00 O ATOM 898 CB PRO A 65 7.109 -0.567 -3.385 1.00 0.00 C ATOM 899 CG PRO A 65 5.877 -1.351 -3.678 1.00 0.00 C ATOM 900 CD PRO A 65 5.031 -0.478 -4.563 1.00 0.00 C ATOM 0 HA PRO A 65 7.802 1.235 -4.458 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.953 -1.222 -3.170 1.00 0.00 H new ATOM 0 HB3 PRO A 65 6.973 0.073 -2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.121 -2.290 -4.175 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.348 -1.604 -2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.452 -1.067 -5.274 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.320 0.112 -3.984 1.00 0.00 H new ATOM 908 N SER A 66 9.459 0.201 -5.853 1.00 0.00 N ATOM 909 CA SER A 66 10.479 -0.370 -6.724 1.00 0.00 C ATOM 910 C SER A 66 11.597 -1.010 -5.906 1.00 0.00 C ATOM 911 O SER A 66 11.803 -0.668 -4.741 1.00 0.00 O ATOM 912 CB SER A 66 11.058 0.708 -7.643 1.00 0.00 C ATOM 913 OG SER A 66 10.161 1.016 -8.696 1.00 0.00 O ATOM 0 H SER A 66 9.684 1.127 -5.491 1.00 0.00 H new ATOM 0 HA SER A 66 10.009 -1.143 -7.333 1.00 0.00 H new ATOM 0 HB2 SER A 66 11.268 1.608 -7.065 1.00 0.00 H new ATOM 0 HB3 SER A 66 12.006 0.366 -8.057 1.00 0.00 H new ATOM 0 HG SER A 66 10.553 1.708 -9.268 1.00 0.00 H new ATOM 919 N CYS A 67 12.316 -1.941 -6.524 1.00 0.00 N ATOM 920 CA CYS A 67 13.413 -2.630 -5.856 1.00 0.00 C ATOM 921 C CYS A 67 14.731 -2.393 -6.587 1.00 0.00 C ATOM 922 O CYS A 67 14.932 -2.881 -7.700 1.00 0.00 O ATOM 923 CB CYS A 67 13.125 -4.131 -5.774 1.00 0.00 C ATOM 924 SG CYS A 67 11.358 -4.540 -5.603 1.00 0.00 S ATOM 0 H CYS A 67 12.158 -2.236 -7.488 1.00 0.00 H new ATOM 0 HA CYS A 67 13.501 -2.227 -4.847 1.00 0.00 H new ATOM 0 HB2 CYS A 67 13.514 -4.614 -6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.667 -4.549 -4.926 1.00 0.00 H new ATOM 929 N SER A 68 15.626 -1.642 -5.954 1.00 0.00 N ATOM 930 CA SER A 68 16.923 -1.337 -6.546 1.00 0.00 C ATOM 931 C SER A 68 17.458 -2.532 -7.328 1.00 0.00 C ATOM 932 O SER A 68 17.718 -3.593 -6.762 1.00 0.00 O ATOM 933 CB SER A 68 17.922 -0.936 -5.458 1.00 0.00 C ATOM 934 OG SER A 68 19.036 -0.260 -6.013 1.00 0.00 O ATOM 0 H SER A 68 15.477 -1.234 -5.031 1.00 0.00 H new ATOM 0 HA SER A 68 16.793 -0.503 -7.236 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.430 -0.294 -4.727 1.00 0.00 H new ATOM 0 HB3 SER A 68 18.260 -1.825 -4.925 1.00 0.00 H new ATOM 0 HG SER A 68 19.658 -0.013 -5.298 1.00 0.00 H new ATOM 940 N GLY A 69 17.620 -2.352 -8.636 1.00 0.00 N ATOM 941 CA GLY A 69 18.122 -3.424 -9.475 1.00 0.00 C ATOM 942 C GLY A 69 19.535 -3.165 -9.961 1.00 0.00 C ATOM 943 O GLY A 69 20.056 -2.055 -9.859 1.00 0.00 O ATOM 0 H GLY A 69 17.413 -1.483 -9.129 1.00 0.00 H new ATOM 0 HA2 GLY A 69 18.099 -4.360 -8.917 1.00 0.00 H new ATOM 0 HA3 GLY A 69 17.462 -3.549 -10.334 1.00 0.00 H new ATOM 947 N PRO A 70 20.179 -4.210 -10.502 1.00 0.00 N ATOM 948 CA PRO A 70 21.549 -4.117 -11.014 1.00 0.00 C ATOM 949 C PRO A 70 21.637 -3.279 -12.286 1.00 0.00 C ATOM 950 O PRO A 70 22.683 -2.708 -12.593 1.00 0.00 O ATOM 951 CB PRO A 70 21.919 -5.573 -11.306 1.00 0.00 C ATOM 952 CG PRO A 70 20.616 -6.254 -11.544 1.00 0.00 C ATOM 953 CD PRO A 70 19.619 -5.564 -10.655 1.00 0.00 C ATOM 0 HA PRO A 70 22.217 -3.628 -10.305 1.00 0.00 H new ATOM 0 HB2 PRO A 70 22.570 -5.649 -12.177 1.00 0.00 H new ATOM 0 HB3 PRO A 70 22.453 -6.022 -10.468 1.00 0.00 H new ATOM 0 HG2 PRO A 70 20.322 -6.179 -12.591 1.00 0.00 H new ATOM 0 HG3 PRO A 70 20.682 -7.316 -11.306 1.00 0.00 H new ATOM 0 HD2 PRO A 70 18.627 -5.540 -11.106 1.00 0.00 H new ATOM 0 HD3 PRO A 70 19.520 -6.069 -9.694 1.00 0.00 H new ATOM 961 N SER A 71 20.531 -3.211 -13.020 1.00 0.00 N ATOM 962 CA SER A 71 20.484 -2.445 -14.261 1.00 0.00 C ATOM 963 C SER A 71 21.320 -1.174 -14.147 1.00 0.00 C ATOM 964 O SER A 71 21.318 -0.507 -13.113 1.00 0.00 O ATOM 965 CB SER A 71 19.038 -2.089 -14.610 1.00 0.00 C ATOM 966 OG SER A 71 18.384 -3.174 -15.245 1.00 0.00 O ATOM 0 H SER A 71 19.656 -3.676 -12.778 1.00 0.00 H new ATOM 0 HA SER A 71 20.901 -3.062 -15.057 1.00 0.00 H new ATOM 0 HB2 SER A 71 18.499 -1.816 -13.703 1.00 0.00 H new ATOM 0 HB3 SER A 71 19.023 -1.218 -15.265 1.00 0.00 H new ATOM 0 HG SER A 71 17.461 -2.921 -15.456 1.00 0.00 H new ATOM 972 N SER A 72 22.035 -0.846 -15.219 1.00 0.00 N ATOM 973 CA SER A 72 22.880 0.343 -15.239 1.00 0.00 C ATOM 974 C SER A 72 22.625 1.168 -16.497 1.00 0.00 C ATOM 975 O SER A 72 21.990 0.702 -17.441 1.00 0.00 O ATOM 976 CB SER A 72 24.355 -0.053 -15.165 1.00 0.00 C ATOM 977 OG SER A 72 24.536 -1.199 -14.351 1.00 0.00 O ATOM 0 H SER A 72 22.046 -1.386 -16.084 1.00 0.00 H new ATOM 0 HA SER A 72 22.631 0.951 -14.369 1.00 0.00 H new ATOM 0 HB2 SER A 72 24.732 -0.253 -16.168 1.00 0.00 H new ATOM 0 HB3 SER A 72 24.938 0.777 -14.765 1.00 0.00 H new ATOM 0 HG SER A 72 25.487 -1.432 -14.321 1.00 0.00 H new ATOM 983 N GLY A 73 23.128 2.399 -16.501 1.00 0.00 N ATOM 984 CA GLY A 73 22.945 3.271 -17.646 1.00 0.00 C ATOM 985 C GLY A 73 24.117 4.210 -17.854 1.00 0.00 C ATOM 986 O GLY A 73 25.178 3.794 -18.319 1.00 0.00 O ATOM 0 H GLY A 73 23.659 2.807 -15.732 1.00 0.00 H new ATOM 0 HA2 GLY A 73 22.806 2.665 -18.541 1.00 0.00 H new ATOM 0 HA3 GLY A 73 22.035 3.855 -17.512 1.00 0.00 H new TER 990 GLY A 73