USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 319 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 8 SER OG : rot 34:sc= 0.757 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.45) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-1.9,f=0) USER MOD Single : A 24 GLN : amide:sc= -2.16 K(o=-2.2,f=-3.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -133:sc= 0.363 USER MOD Single : A 32 GLN : amide:sc= -1.02 K(o=-1,f=-3.4!) USER MOD Single : A 36 MET CE :methyl 146:sc= 0 (180deg=-0.249) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.191 X(o=-0.19,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.382 -26.730 -26.817 1.00 0.00 N ATOM 2 CA GLY A 1 -8.304 -25.759 -26.879 1.00 0.00 C ATOM 3 C GLY A 1 -8.078 -25.060 -25.554 1.00 0.00 C ATOM 4 O GLY A 1 -7.939 -25.708 -24.517 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.497 -27.181 -27.747 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.156 -27.455 -26.107 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.266 -26.251 -26.553 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.385 -26.260 -27.184 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.531 -25.017 -27.644 1.00 0.00 H new ATOM 8 N SER A 2 -8.039 -23.731 -25.587 1.00 0.00 N ATOM 9 CA SER A 2 -7.821 -22.943 -24.380 1.00 0.00 C ATOM 10 C SER A 2 -8.969 -23.133 -23.392 1.00 0.00 C ATOM 11 O SER A 2 -10.140 -23.024 -23.756 1.00 0.00 O ATOM 12 CB SER A 2 -7.678 -21.461 -24.732 1.00 0.00 C ATOM 13 OG SER A 2 -6.687 -21.267 -25.727 1.00 0.00 O ATOM 0 H SER A 2 -8.156 -23.178 -26.436 1.00 0.00 H new ATOM 0 HA SER A 2 -6.900 -23.289 -23.912 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.634 -21.074 -25.086 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.416 -20.895 -23.838 1.00 0.00 H new ATOM 0 HG SER A 2 -6.616 -20.312 -25.936 1.00 0.00 H new ATOM 19 N SER A 3 -8.623 -23.419 -22.141 1.00 0.00 N ATOM 20 CA SER A 3 -9.623 -23.630 -21.101 1.00 0.00 C ATOM 21 C SER A 3 -10.057 -22.301 -20.488 1.00 0.00 C ATOM 22 O SER A 3 -9.245 -21.572 -19.921 1.00 0.00 O ATOM 23 CB SER A 3 -9.071 -24.550 -20.011 1.00 0.00 C ATOM 24 OG SER A 3 -10.087 -24.929 -19.100 1.00 0.00 O ATOM 0 H SER A 3 -7.658 -23.510 -21.823 1.00 0.00 H new ATOM 0 HA SER A 3 -10.493 -24.102 -21.558 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.637 -25.440 -20.467 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.269 -24.043 -19.475 1.00 0.00 H new ATOM 0 HG SER A 3 -9.708 -25.518 -18.414 1.00 0.00 H new ATOM 30 N GLY A 4 -11.345 -21.994 -20.608 1.00 0.00 N ATOM 31 CA GLY A 4 -11.866 -20.755 -20.062 1.00 0.00 C ATOM 32 C GLY A 4 -12.594 -20.960 -18.749 1.00 0.00 C ATOM 33 O GLY A 4 -13.804 -20.750 -18.662 1.00 0.00 O ATOM 0 H GLY A 4 -12.037 -22.581 -21.074 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.045 -20.054 -19.913 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.545 -20.301 -20.783 1.00 0.00 H new ATOM 37 N SER A 5 -11.856 -21.374 -17.723 1.00 0.00 N ATOM 38 CA SER A 5 -12.440 -21.614 -16.409 1.00 0.00 C ATOM 39 C SER A 5 -11.371 -21.560 -15.322 1.00 0.00 C ATOM 40 O SER A 5 -10.219 -21.927 -15.550 1.00 0.00 O ATOM 41 CB SER A 5 -13.145 -22.971 -16.380 1.00 0.00 C ATOM 42 OG SER A 5 -13.796 -23.182 -15.140 1.00 0.00 O ATOM 0 H SER A 5 -10.853 -21.550 -17.777 1.00 0.00 H new ATOM 0 HA SER A 5 -13.171 -20.829 -16.215 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.873 -23.023 -17.190 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.419 -23.765 -16.553 1.00 0.00 H new ATOM 0 HG SER A 5 -14.240 -24.056 -15.148 1.00 0.00 H new ATOM 48 N SER A 6 -11.763 -21.101 -14.137 1.00 0.00 N ATOM 49 CA SER A 6 -10.838 -20.995 -13.015 1.00 0.00 C ATOM 50 C SER A 6 -9.523 -20.357 -13.452 1.00 0.00 C ATOM 51 O SER A 6 -8.444 -20.813 -13.077 1.00 0.00 O ATOM 52 CB SER A 6 -10.573 -22.377 -12.413 1.00 0.00 C ATOM 53 OG SER A 6 -11.782 -23.005 -12.027 1.00 0.00 O ATOM 0 H SER A 6 -12.714 -20.797 -13.930 1.00 0.00 H new ATOM 0 HA SER A 6 -11.296 -20.358 -12.258 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.052 -23.000 -13.140 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.917 -22.281 -11.548 1.00 0.00 H new ATOM 0 HG SER A 6 -11.586 -23.887 -11.647 1.00 0.00 H new ATOM 59 N GLY A 7 -9.623 -19.297 -14.249 1.00 0.00 N ATOM 60 CA GLY A 7 -8.435 -18.613 -14.725 1.00 0.00 C ATOM 61 C GLY A 7 -8.313 -17.208 -14.169 1.00 0.00 C ATOM 62 O GLY A 7 -7.949 -16.278 -14.888 1.00 0.00 O ATOM 0 H GLY A 7 -10.505 -18.900 -14.573 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.552 -19.188 -14.447 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.457 -18.569 -15.814 1.00 0.00 H new ATOM 66 N SER A 8 -8.619 -17.053 -12.884 1.00 0.00 N ATOM 67 CA SER A 8 -8.547 -15.751 -12.233 1.00 0.00 C ATOM 68 C SER A 8 -8.606 -15.898 -10.716 1.00 0.00 C ATOM 69 O SER A 8 -9.629 -16.297 -10.159 1.00 0.00 O ATOM 70 CB SER A 8 -9.689 -14.853 -12.714 1.00 0.00 C ATOM 71 OG SER A 8 -10.949 -15.410 -12.387 1.00 0.00 O ATOM 0 H SER A 8 -8.919 -17.813 -12.274 1.00 0.00 H new ATOM 0 HA SER A 8 -7.595 -15.291 -12.499 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.595 -13.866 -12.260 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.618 -14.716 -13.793 1.00 0.00 H new ATOM 0 HG SER A 8 -10.885 -15.883 -11.531 1.00 0.00 H new ATOM 77 N ARG A 9 -7.501 -15.573 -10.053 1.00 0.00 N ATOM 78 CA ARG A 9 -7.425 -15.670 -8.600 1.00 0.00 C ATOM 79 C ARG A 9 -7.089 -14.317 -7.981 1.00 0.00 C ATOM 80 O ARG A 9 -6.255 -14.225 -7.082 1.00 0.00 O ATOM 81 CB ARG A 9 -6.375 -16.705 -8.191 1.00 0.00 C ATOM 82 CG ARG A 9 -6.593 -17.276 -6.799 1.00 0.00 C ATOM 83 CD ARG A 9 -7.752 -18.261 -6.776 1.00 0.00 C ATOM 84 NE ARG A 9 -8.364 -18.356 -5.454 1.00 0.00 N ATOM 85 CZ ARG A 9 -9.588 -18.825 -5.242 1.00 0.00 C ATOM 86 NH1 ARG A 9 -10.327 -19.242 -6.262 1.00 0.00 N ATOM 87 NH2 ARG A 9 -10.076 -18.880 -4.010 1.00 0.00 N ATOM 0 H ARG A 9 -6.646 -15.240 -10.499 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.401 -15.986 -8.231 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.380 -17.521 -8.914 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.388 -16.246 -8.236 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.684 -17.774 -6.462 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.790 -16.465 -6.098 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.504 -17.953 -7.502 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.397 -19.245 -7.083 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.821 -18.045 -4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.955 -19.203 -7.211 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.267 -19.602 -6.097 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.511 -18.562 -3.223 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.017 -19.241 -3.850 1.00 0.00 H new ATOM 101 N GLU A 10 -7.745 -13.269 -8.471 1.00 0.00 N ATOM 102 CA GLU A 10 -7.513 -11.920 -7.967 1.00 0.00 C ATOM 103 C GLU A 10 -8.759 -11.379 -7.271 1.00 0.00 C ATOM 104 O GLU A 10 -9.777 -11.116 -7.911 1.00 0.00 O ATOM 105 CB GLU A 10 -7.108 -10.987 -9.110 1.00 0.00 C ATOM 106 CG GLU A 10 -5.608 -10.929 -9.345 1.00 0.00 C ATOM 107 CD GLU A 10 -5.220 -9.898 -10.388 1.00 0.00 C ATOM 108 OE1 GLU A 10 -5.265 -8.691 -10.074 1.00 0.00 O ATOM 109 OE2 GLU A 10 -4.872 -10.300 -11.517 1.00 0.00 O ATOM 0 H GLU A 10 -8.440 -13.328 -9.215 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.702 -11.965 -7.240 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.599 -11.315 -10.027 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.473 -9.983 -8.895 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.106 -10.697 -8.406 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.255 -11.911 -9.661 1.00 0.00 H new ATOM 116 N LYS A 11 -8.670 -11.215 -5.955 1.00 0.00 N ATOM 117 CA LYS A 11 -9.788 -10.705 -5.170 1.00 0.00 C ATOM 118 C LYS A 11 -9.354 -9.522 -4.311 1.00 0.00 C ATOM 119 O LYS A 11 -10.141 -8.614 -4.043 1.00 0.00 O ATOM 120 CB LYS A 11 -10.362 -11.811 -4.282 1.00 0.00 C ATOM 121 CG LYS A 11 -9.330 -12.459 -3.375 1.00 0.00 C ATOM 122 CD LYS A 11 -9.985 -13.168 -2.202 1.00 0.00 C ATOM 123 CE LYS A 11 -9.018 -13.334 -1.040 1.00 0.00 C ATOM 124 NZ LYS A 11 -8.000 -14.386 -1.312 1.00 0.00 N ATOM 0 H LYS A 11 -7.835 -11.428 -5.410 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.560 -10.366 -5.861 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.162 -11.395 -3.669 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.810 -12.577 -4.914 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.738 -13.173 -3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.642 -11.699 -3.004 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.856 -12.601 -1.873 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.343 -14.147 -2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.517 -12.386 -0.846 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.574 -13.591 -0.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.360 -14.469 -0.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.476 -15.297 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.452 -14.128 -2.158 1.00 0.00 H new ATOM 138 N SER A 12 -8.096 -9.538 -3.882 1.00 0.00 N ATOM 139 CA SER A 12 -7.558 -8.467 -3.051 1.00 0.00 C ATOM 140 C SER A 12 -6.674 -7.534 -3.872 1.00 0.00 C ATOM 141 O SER A 12 -6.442 -7.764 -5.059 1.00 0.00 O ATOM 142 CB SER A 12 -6.757 -9.052 -1.885 1.00 0.00 C ATOM 143 OG SER A 12 -7.508 -10.033 -1.192 1.00 0.00 O ATOM 0 H SER A 12 -7.430 -10.281 -4.096 1.00 0.00 H new ATOM 0 HA SER A 12 -8.395 -7.891 -2.656 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.834 -9.494 -2.259 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.473 -8.255 -1.198 1.00 0.00 H new ATOM 0 HG SER A 12 -6.974 -10.392 -0.453 1.00 0.00 H new ATOM 149 N HIS A 13 -6.182 -6.478 -3.231 1.00 0.00 N ATOM 150 CA HIS A 13 -5.323 -5.509 -3.901 1.00 0.00 C ATOM 151 C HIS A 13 -3.915 -5.534 -3.314 1.00 0.00 C ATOM 152 O HIS A 13 -3.561 -4.691 -2.490 1.00 0.00 O ATOM 153 CB HIS A 13 -5.913 -4.103 -3.780 1.00 0.00 C ATOM 154 CG HIS A 13 -7.036 -3.841 -4.735 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.897 -3.934 -6.104 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.324 -3.489 -4.512 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.051 -3.649 -6.682 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.933 -3.376 -5.738 1.00 0.00 N ATOM 0 H HIS A 13 -6.364 -6.272 -2.249 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.264 -5.781 -4.955 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.271 -3.955 -2.761 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.124 -3.371 -3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.787 -3.327 -3.550 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.240 -3.641 -7.745 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.909 -3.122 -5.894 1.00 0.00 H new ATOM 166 N GLN A 14 -3.117 -6.507 -3.743 1.00 0.00 N ATOM 167 CA GLN A 14 -1.749 -6.642 -3.259 1.00 0.00 C ATOM 168 C GLN A 14 -0.851 -5.564 -3.856 1.00 0.00 C ATOM 169 O GLN A 14 -1.109 -5.062 -4.951 1.00 0.00 O ATOM 170 CB GLN A 14 -1.199 -8.028 -3.601 1.00 0.00 C ATOM 171 CG GLN A 14 0.023 -8.416 -2.784 1.00 0.00 C ATOM 172 CD GLN A 14 0.369 -9.886 -2.913 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.167 -10.639 -1.838 1.00 0.00 O flip ATOM 174 NE2 GLN A 14 0.812 -10.341 -3.968 1.00 0.00 N flip ATOM 0 H GLN A 14 -3.395 -7.213 -4.425 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.760 -6.520 -2.176 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.982 -8.770 -3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.942 -8.057 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.875 -7.817 -3.105 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.156 -8.180 -1.735 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.952 -9.726 -4.770 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.039 -11.333 -4.040 1.00 0.00 H new ATOM 183 N CYS A 15 0.205 -5.211 -3.130 1.00 0.00 N ATOM 184 CA CYS A 15 1.142 -4.192 -3.587 1.00 0.00 C ATOM 185 C CYS A 15 2.458 -4.822 -4.032 1.00 0.00 C ATOM 186 O CYS A 15 2.850 -5.880 -3.537 1.00 0.00 O ATOM 187 CB CYS A 15 1.401 -3.173 -2.476 1.00 0.00 C ATOM 188 SG CYS A 15 2.848 -2.105 -2.769 1.00 0.00 S ATOM 0 H CYS A 15 0.433 -5.616 -2.222 1.00 0.00 H new ATOM 0 HA CYS A 15 0.697 -3.683 -4.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.517 -2.546 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.540 -3.705 -1.535 1.00 0.00 H new ATOM 193 N ARG A 16 3.137 -4.166 -4.967 1.00 0.00 N ATOM 194 CA ARG A 16 4.409 -4.662 -5.478 1.00 0.00 C ATOM 195 C ARG A 16 5.568 -3.807 -4.975 1.00 0.00 C ATOM 196 O ARG A 16 6.678 -4.302 -4.784 1.00 0.00 O ATOM 197 CB ARG A 16 4.397 -4.676 -7.008 1.00 0.00 C ATOM 198 CG ARG A 16 5.676 -5.221 -7.622 1.00 0.00 C ATOM 199 CD ARG A 16 5.630 -5.172 -9.141 1.00 0.00 C ATOM 200 NE ARG A 16 6.964 -5.065 -9.726 1.00 0.00 N ATOM 201 CZ ARG A 16 7.241 -5.381 -10.986 1.00 0.00 C ATOM 202 NH1 ARG A 16 6.282 -5.820 -11.789 1.00 0.00 N ATOM 203 NH2 ARG A 16 8.480 -5.256 -11.446 1.00 0.00 N ATOM 0 H ARG A 16 2.827 -3.289 -5.386 1.00 0.00 H new ATOM 0 HA ARG A 16 4.547 -5.680 -5.113 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.555 -5.277 -7.351 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.233 -3.661 -7.371 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.528 -4.643 -7.264 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.829 -6.249 -7.295 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.140 -6.070 -9.518 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.026 -4.322 -9.458 1.00 0.00 H new ATOM 0 HE ARG A 16 7.724 -4.729 -9.135 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.328 -5.916 -11.440 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.498 -6.062 -12.756 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.220 -4.917 -10.832 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.692 -5.499 -12.414 1.00 0.00 H new ATOM 217 N GLU A 17 5.301 -2.522 -4.764 1.00 0.00 N ATOM 218 CA GLU A 17 6.323 -1.599 -4.285 1.00 0.00 C ATOM 219 C GLU A 17 7.063 -2.182 -3.085 1.00 0.00 C ATOM 220 O GLU A 17 8.292 -2.141 -3.019 1.00 0.00 O ATOM 221 CB GLU A 17 5.692 -0.257 -3.906 1.00 0.00 C ATOM 222 CG GLU A 17 4.995 0.436 -5.065 1.00 0.00 C ATOM 223 CD GLU A 17 5.953 1.228 -5.933 1.00 0.00 C ATOM 224 OE1 GLU A 17 7.073 0.736 -6.184 1.00 0.00 O ATOM 225 OE2 GLU A 17 5.582 2.340 -6.363 1.00 0.00 O ATOM 0 H GLU A 17 4.387 -2.097 -4.917 1.00 0.00 H new ATOM 0 HA GLU A 17 7.040 -1.441 -5.091 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.972 -0.417 -3.103 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.467 0.401 -3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.488 -0.310 -5.677 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.227 1.104 -4.675 1.00 0.00 H new ATOM 232 N CYS A 18 6.306 -2.724 -2.137 1.00 0.00 N ATOM 233 CA CYS A 18 6.888 -3.315 -0.938 1.00 0.00 C ATOM 234 C CYS A 18 6.343 -4.721 -0.705 1.00 0.00 C ATOM 235 O CYS A 18 7.097 -5.650 -0.417 1.00 0.00 O ATOM 236 CB CYS A 18 6.600 -2.436 0.281 1.00 0.00 C ATOM 237 SG CYS A 18 4.830 -2.103 0.556 1.00 0.00 S ATOM 0 H CYS A 18 5.288 -2.766 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 18 7.966 -3.382 -1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.010 -2.918 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.123 -1.487 0.163 1.00 0.00 H new ATOM 242 N GLY A 19 5.028 -4.869 -0.831 1.00 0.00 N ATOM 243 CA GLY A 19 4.404 -6.163 -0.632 1.00 0.00 C ATOM 244 C GLY A 19 3.426 -6.163 0.526 1.00 0.00 C ATOM 245 O GLY A 19 3.751 -6.622 1.621 1.00 0.00 O ATOM 0 H GLY A 19 4.383 -4.115 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.883 -6.456 -1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.176 -6.911 -0.452 1.00 0.00 H new ATOM 249 N GLU A 20 2.225 -5.646 0.284 1.00 0.00 N ATOM 250 CA GLU A 20 1.198 -5.587 1.317 1.00 0.00 C ATOM 251 C GLU A 20 -0.158 -6.011 0.761 1.00 0.00 C ATOM 252 O GLU A 20 -0.418 -5.881 -0.435 1.00 0.00 O ATOM 253 CB GLU A 20 1.105 -4.173 1.895 1.00 0.00 C ATOM 254 CG GLU A 20 0.623 -4.133 3.335 1.00 0.00 C ATOM 255 CD GLU A 20 1.549 -4.874 4.280 1.00 0.00 C ATOM 256 OE1 GLU A 20 2.705 -4.433 4.445 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.117 -5.895 4.855 1.00 0.00 O ATOM 0 H GLU A 20 1.940 -5.263 -0.617 1.00 0.00 H new ATOM 0 HA GLU A 20 1.478 -6.279 2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.086 -3.701 1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.429 -3.581 1.278 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.536 -3.095 3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.374 -4.569 3.393 1.00 0.00 H new ATOM 264 N ILE A 21 -1.018 -6.518 1.638 1.00 0.00 N ATOM 265 CA ILE A 21 -2.347 -6.961 1.235 1.00 0.00 C ATOM 266 C ILE A 21 -3.433 -6.181 1.970 1.00 0.00 C ATOM 267 O ILE A 21 -3.283 -5.844 3.145 1.00 0.00 O ATOM 268 CB ILE A 21 -2.544 -8.465 1.500 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.522 -9.282 0.707 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.961 -8.886 1.139 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.448 -10.733 1.131 1.00 0.00 C ATOM 0 H ILE A 21 -0.818 -6.632 2.632 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.430 -6.775 0.164 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.389 -8.655 2.562 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.774 -9.234 -0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.538 -8.828 0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.084 -9.952 1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.673 -8.323 1.743 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.142 -8.685 0.083 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.703 -11.251 0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.166 -10.791 2.182 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.421 -11.203 0.990 1.00 0.00 H new ATOM 283 N PHE A 22 -4.526 -5.898 1.270 1.00 0.00 N ATOM 284 CA PHE A 22 -5.639 -5.158 1.856 1.00 0.00 C ATOM 285 C PHE A 22 -6.972 -5.650 1.300 1.00 0.00 C ATOM 286 O PHE A 22 -7.015 -6.350 0.288 1.00 0.00 O ATOM 287 CB PHE A 22 -5.482 -3.661 1.585 1.00 0.00 C ATOM 288 CG PHE A 22 -4.182 -3.095 2.081 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.999 -2.822 3.427 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.143 -2.836 1.202 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.804 -2.300 3.886 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.946 -2.314 1.655 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.776 -2.047 2.999 1.00 0.00 C ATOM 0 H PHE A 22 -4.666 -6.169 0.297 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.629 -5.328 2.933 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.560 -3.484 0.512 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.306 -3.126 2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.799 -3.019 4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.270 -3.045 0.150 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.674 -2.090 4.937 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.145 -2.115 0.959 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.841 -1.641 3.356 1.00 0.00 H new ATOM 303 N PHE A 23 -8.058 -5.280 1.970 1.00 0.00 N ATOM 304 CA PHE A 23 -9.393 -5.684 1.545 1.00 0.00 C ATOM 305 C PHE A 23 -10.284 -4.466 1.319 1.00 0.00 C ATOM 306 O PHE A 23 -11.495 -4.522 1.532 1.00 0.00 O ATOM 307 CB PHE A 23 -10.026 -6.606 2.589 1.00 0.00 C ATOM 308 CG PHE A 23 -9.106 -7.694 3.065 1.00 0.00 C ATOM 309 CD1 PHE A 23 -9.044 -8.907 2.399 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.303 -7.502 4.177 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.198 -9.910 2.835 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.455 -8.501 4.618 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.402 -9.706 3.945 1.00 0.00 C ATOM 0 H PHE A 23 -8.040 -4.701 2.810 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.299 -6.223 0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.343 -6.009 3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.923 -7.059 2.166 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.663 -9.071 1.530 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.340 -6.561 4.706 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.160 -10.852 2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.835 -8.339 5.487 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.739 -10.487 4.286 1.00 0.00 H new ATOM 323 N GLN A 24 -9.675 -3.367 0.887 1.00 0.00 N ATOM 324 CA GLN A 24 -10.412 -2.134 0.634 1.00 0.00 C ATOM 325 C GLN A 24 -9.806 -1.369 -0.538 1.00 0.00 C ATOM 326 O GLN A 24 -8.818 -1.801 -1.131 1.00 0.00 O ATOM 327 CB GLN A 24 -10.421 -1.254 1.884 1.00 0.00 C ATOM 328 CG GLN A 24 -11.152 -1.877 3.062 1.00 0.00 C ATOM 329 CD GLN A 24 -10.270 -2.808 3.871 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.052 -2.637 3.924 1.00 0.00 O ATOM 331 NE2 GLN A 24 -10.883 -3.800 4.506 1.00 0.00 N ATOM 0 H GLN A 24 -8.673 -3.305 0.705 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.438 -2.399 0.379 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.393 -1.042 2.176 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.887 -0.299 1.642 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.529 -1.086 3.710 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.018 -2.429 2.696 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.895 -3.903 4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.342 -4.459 5.066 1.00 0.00 H new ATOM 340 N TYR A 25 -10.405 -0.229 -0.866 1.00 0.00 N ATOM 341 CA TYR A 25 -9.926 0.595 -1.969 1.00 0.00 C ATOM 342 C TYR A 25 -9.100 1.769 -1.453 1.00 0.00 C ATOM 343 O TYR A 25 -8.051 2.097 -2.008 1.00 0.00 O ATOM 344 CB TYR A 25 -11.105 1.112 -2.796 1.00 0.00 C ATOM 345 CG TYR A 25 -10.688 1.920 -4.005 1.00 0.00 C ATOM 346 CD1 TYR A 25 -9.939 1.345 -5.024 1.00 0.00 C ATOM 347 CD2 TYR A 25 -11.044 3.257 -4.127 1.00 0.00 C ATOM 348 CE1 TYR A 25 -9.555 2.079 -6.130 1.00 0.00 C ATOM 349 CE2 TYR A 25 -10.666 3.999 -5.230 1.00 0.00 C ATOM 350 CZ TYR A 25 -9.922 3.405 -6.228 1.00 0.00 C ATOM 351 OH TYR A 25 -9.542 4.141 -7.328 1.00 0.00 O ATOM 0 H TYR A 25 -11.222 0.145 -0.384 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.290 -0.024 -2.602 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.706 0.265 -3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.742 1.727 -2.160 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.652 0.306 -4.950 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.626 3.725 -3.347 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.971 1.617 -6.913 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.951 5.038 -5.310 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.882 5.056 -7.243 1.00 0.00 H new ATOM 361 N VAL A 26 -9.580 2.398 -0.385 1.00 0.00 N ATOM 362 CA VAL A 26 -8.886 3.534 0.210 1.00 0.00 C ATOM 363 C VAL A 26 -7.554 3.108 0.816 1.00 0.00 C ATOM 364 O VAL A 26 -6.580 3.862 0.794 1.00 0.00 O ATOM 365 CB VAL A 26 -9.742 4.207 1.299 1.00 0.00 C ATOM 366 CG1 VAL A 26 -8.995 5.380 1.917 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.077 4.658 0.725 1.00 0.00 C ATOM 0 H VAL A 26 -10.447 2.140 0.086 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.704 4.249 -0.592 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.938 3.477 2.085 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -9.616 5.843 2.684 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.067 5.025 2.366 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -8.766 6.114 1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.669 5.131 1.509 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.904 5.372 -0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.616 3.794 0.335 1.00 0.00 H new ATOM 377 N SER A 27 -7.517 1.895 1.358 1.00 0.00 N ATOM 378 CA SER A 27 -6.305 1.369 1.974 1.00 0.00 C ATOM 379 C SER A 27 -5.171 1.285 0.957 1.00 0.00 C ATOM 380 O SER A 27 -4.011 1.547 1.279 1.00 0.00 O ATOM 381 CB SER A 27 -6.571 -0.012 2.575 1.00 0.00 C ATOM 382 OG SER A 27 -5.379 -0.585 3.085 1.00 0.00 O ATOM 0 H SER A 27 -8.313 1.258 1.383 1.00 0.00 H new ATOM 0 HA SER A 27 -6.006 2.051 2.770 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.309 0.071 3.373 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.997 -0.667 1.815 1.00 0.00 H new ATOM 0 HG SER A 27 -5.304 -1.513 2.778 1.00 0.00 H new ATOM 388 N LEU A 28 -5.514 0.917 -0.272 1.00 0.00 N ATOM 389 CA LEU A 28 -4.527 0.797 -1.339 1.00 0.00 C ATOM 390 C LEU A 28 -4.198 2.163 -1.933 1.00 0.00 C ATOM 391 O LEU A 28 -3.078 2.657 -1.798 1.00 0.00 O ATOM 392 CB LEU A 28 -5.041 -0.138 -2.435 1.00 0.00 C ATOM 393 CG LEU A 28 -4.079 -0.411 -3.591 1.00 0.00 C ATOM 394 CD1 LEU A 28 -3.047 -1.455 -3.192 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.844 -0.860 -4.827 1.00 0.00 C ATOM 0 H LEU A 28 -6.469 0.696 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.616 0.378 -0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.306 -1.091 -1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.958 0.285 -2.845 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.556 0.515 -3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.371 -1.636 -4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.477 -1.094 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.553 -2.383 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.143 -1.050 -5.640 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.395 -1.773 -4.602 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.543 -0.079 -5.126 1.00 0.00 H new ATOM 407 N ILE A 29 -5.182 2.769 -2.590 1.00 0.00 N ATOM 408 CA ILE A 29 -4.999 4.079 -3.201 1.00 0.00 C ATOM 409 C ILE A 29 -4.189 5.000 -2.295 1.00 0.00 C ATOM 410 O ILE A 29 -3.396 5.813 -2.769 1.00 0.00 O ATOM 411 CB ILE A 29 -6.350 4.747 -3.518 1.00 0.00 C ATOM 412 CG1 ILE A 29 -6.149 5.927 -4.471 1.00 0.00 C ATOM 413 CG2 ILE A 29 -7.028 5.204 -2.235 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.433 6.421 -5.099 1.00 0.00 C ATOM 0 H ILE A 29 -6.114 2.373 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.455 3.919 -4.132 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.995 4.016 -4.006 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.681 6.747 -3.927 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.458 5.632 -5.260 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.982 5.674 -2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.200 4.344 -1.588 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.389 5.922 -1.721 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.215 7.258 -5.762 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.892 5.615 -5.671 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.119 6.747 -4.317 1.00 0.00 H new ATOM 426 N GLU A 30 -4.394 4.865 -0.988 1.00 0.00 N ATOM 427 CA GLU A 30 -3.682 5.686 -0.015 1.00 0.00 C ATOM 428 C GLU A 30 -2.288 5.125 0.253 1.00 0.00 C ATOM 429 O GLU A 30 -1.300 5.859 0.252 1.00 0.00 O ATOM 430 CB GLU A 30 -4.471 5.766 1.293 1.00 0.00 C ATOM 431 CG GLU A 30 -3.788 6.595 2.367 1.00 0.00 C ATOM 432 CD GLU A 30 -4.278 6.261 3.762 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.386 6.710 4.125 1.00 0.00 O ATOM 434 OE2 GLU A 30 -3.554 5.552 4.492 1.00 0.00 O ATOM 0 H GLU A 30 -5.046 4.196 -0.579 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.579 6.689 -0.430 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.454 6.190 1.089 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.632 4.757 1.672 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.711 6.433 2.316 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.961 7.653 2.169 1.00 0.00 H new ATOM 441 N HIS A 31 -2.217 3.817 0.483 1.00 0.00 N ATOM 442 CA HIS A 31 -0.945 3.157 0.753 1.00 0.00 C ATOM 443 C HIS A 31 0.097 3.536 -0.294 1.00 0.00 C ATOM 444 O HIS A 31 1.266 3.748 0.029 1.00 0.00 O ATOM 445 CB HIS A 31 -1.130 1.639 0.779 1.00 0.00 C ATOM 446 CG HIS A 31 0.153 0.877 0.649 1.00 0.00 C ATOM 447 ND1 HIS A 31 0.912 0.491 1.734 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.809 0.428 -0.446 1.00 0.00 C ATOM 449 CE1 HIS A 31 1.980 -0.161 1.311 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.941 -0.213 -0.008 1.00 0.00 N ATOM 0 H HIS A 31 -3.025 3.194 0.488 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.591 3.490 1.729 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.618 1.357 1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.799 1.349 -0.031 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.684 0.680 2.710 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.500 0.551 -1.473 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.754 -0.580 1.937 1.00 0.00 H new ATOM 458 N GLN A 32 -0.334 3.620 -1.548 1.00 0.00 N ATOM 459 CA GLN A 32 0.563 3.972 -2.642 1.00 0.00 C ATOM 460 C GLN A 32 1.174 5.352 -2.422 1.00 0.00 C ATOM 461 O GLN A 32 2.373 5.550 -2.617 1.00 0.00 O ATOM 462 CB GLN A 32 -0.187 3.940 -3.975 1.00 0.00 C ATOM 463 CG GLN A 32 -0.629 2.547 -4.391 1.00 0.00 C ATOM 464 CD GLN A 32 0.493 1.531 -4.315 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.671 1.884 -4.382 1.00 0.00 O ATOM 466 NE2 GLN A 32 0.134 0.260 -4.173 1.00 0.00 N ATOM 0 H GLN A 32 -1.299 3.449 -1.832 1.00 0.00 H new ATOM 0 HA GLN A 32 1.368 3.238 -2.669 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.063 4.584 -3.905 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.453 4.356 -4.753 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.450 2.224 -3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.014 2.582 -5.410 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.854 0.012 -4.122 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.846 -0.468 -4.115 1.00 0.00 H new ATOM 475 N VAL A 33 0.341 6.305 -2.015 1.00 0.00 N ATOM 476 CA VAL A 33 0.799 7.667 -1.768 1.00 0.00 C ATOM 477 C VAL A 33 2.028 7.678 -0.867 1.00 0.00 C ATOM 478 O VAL A 33 3.017 8.353 -1.155 1.00 0.00 O ATOM 479 CB VAL A 33 -0.307 8.522 -1.120 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.216 9.913 -0.795 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.523 8.599 -2.030 1.00 0.00 C ATOM 0 H VAL A 33 -0.655 6.159 -1.849 1.00 0.00 H new ATOM 0 HA VAL A 33 1.058 8.095 -2.736 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.611 8.047 -0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.579 10.503 -0.338 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.054 9.834 -0.102 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.548 10.400 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.294 9.207 -1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.238 9.050 -2.980 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.910 7.595 -2.206 1.00 0.00 H new ATOM 491 N LEU A 34 1.961 6.925 0.226 1.00 0.00 N ATOM 492 CA LEU A 34 3.070 6.847 1.171 1.00 0.00 C ATOM 493 C LEU A 34 4.391 6.619 0.443 1.00 0.00 C ATOM 494 O LEU A 34 5.351 7.366 0.628 1.00 0.00 O ATOM 495 CB LEU A 34 2.829 5.722 2.179 1.00 0.00 C ATOM 496 CG LEU A 34 1.805 6.012 3.276 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.503 4.751 4.072 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.306 7.117 4.195 1.00 0.00 C ATOM 0 H LEU A 34 1.151 6.360 0.480 1.00 0.00 H new ATOM 0 HA LEU A 34 3.129 7.797 1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.506 4.835 1.633 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.779 5.476 2.653 1.00 0.00 H new ATOM 0 HG LEU A 34 0.882 6.349 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.772 4.977 4.848 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.101 3.988 3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.420 4.383 4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.564 7.310 4.970 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.243 6.808 4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.470 8.026 3.616 1.00 0.00 H new ATOM 510 N HIS A 35 4.431 5.581 -0.388 1.00 0.00 N ATOM 511 CA HIS A 35 5.633 5.256 -1.147 1.00 0.00 C ATOM 512 C HIS A 35 6.231 6.509 -1.781 1.00 0.00 C ATOM 513 O HIS A 35 7.335 6.925 -1.433 1.00 0.00 O ATOM 514 CB HIS A 35 5.315 4.224 -2.229 1.00 0.00 C ATOM 515 CG HIS A 35 5.174 2.829 -1.703 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.089 2.250 -0.850 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.215 1.897 -1.914 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.700 1.021 -0.559 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.566 0.782 -1.192 1.00 0.00 N ATOM 0 H HIS A 35 3.645 4.952 -0.552 1.00 0.00 H new ATOM 0 HA HIS A 35 6.365 4.835 -0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.391 4.509 -2.731 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.105 4.242 -2.980 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.934 2.700 -0.498 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.338 2.009 -2.534 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.221 0.330 0.087 1.00 0.00 H new ATOM 527 N MET A 36 5.494 7.103 -2.714 1.00 0.00 N ATOM 528 CA MET A 36 5.951 8.308 -3.396 1.00 0.00 C ATOM 529 C MET A 36 5.882 9.517 -2.469 1.00 0.00 C ATOM 530 O MET A 36 5.167 9.504 -1.468 1.00 0.00 O ATOM 531 CB MET A 36 5.110 8.561 -4.648 1.00 0.00 C ATOM 532 CG MET A 36 3.630 8.755 -4.358 1.00 0.00 C ATOM 533 SD MET A 36 3.220 10.463 -3.952 1.00 0.00 S ATOM 534 CE MET A 36 1.536 10.560 -4.554 1.00 0.00 C ATOM 0 H MET A 36 4.578 6.770 -3.015 1.00 0.00 H new ATOM 0 HA MET A 36 6.990 8.157 -3.690 1.00 0.00 H new ATOM 0 HB2 MET A 36 5.491 9.446 -5.159 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.231 7.721 -5.332 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.050 8.443 -5.226 1.00 0.00 H new ATOM 0 HG3 MET A 36 3.338 8.109 -3.530 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.958 11.224 -3.912 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.535 10.949 -5.572 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.089 9.566 -4.545 1.00 0.00 H new ATOM 544 N GLY A 37 6.630 10.562 -2.810 1.00 0.00 N ATOM 545 CA GLY A 37 6.638 11.765 -1.997 1.00 0.00 C ATOM 546 C GLY A 37 7.170 12.969 -2.749 1.00 0.00 C ATOM 547 O GLY A 37 6.802 13.201 -3.900 1.00 0.00 O ATOM 0 H GLY A 37 7.230 10.597 -3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.625 11.974 -1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.248 11.596 -1.110 1.00 0.00 H new ATOM 551 N GLN A 38 8.037 13.736 -2.096 1.00 0.00 N ATOM 552 CA GLN A 38 8.618 14.924 -2.710 1.00 0.00 C ATOM 553 C GLN A 38 10.080 14.688 -3.077 1.00 0.00 C ATOM 554 O GLN A 38 10.919 15.577 -2.932 1.00 0.00 O ATOM 555 CB GLN A 38 8.505 16.121 -1.764 1.00 0.00 C ATOM 556 CG GLN A 38 9.277 15.946 -0.466 1.00 0.00 C ATOM 557 CD GLN A 38 9.297 17.206 0.375 1.00 0.00 C ATOM 558 OE1 GLN A 38 8.410 18.053 0.267 1.00 0.00 O ATOM 559 NE2 GLN A 38 10.313 17.338 1.221 1.00 0.00 N ATOM 0 H GLN A 38 8.352 13.556 -1.143 1.00 0.00 H new ATOM 0 HA GLN A 38 8.063 15.138 -3.623 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.867 17.013 -2.275 1.00 0.00 H new ATOM 0 HB3 GLN A 38 7.454 16.292 -1.532 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.831 15.136 0.111 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.301 15.649 -0.694 1.00 0.00 H new ATOM 0 HE21 GLN A 38 11.027 16.611 1.278 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.379 18.166 1.813 1.00 0.00 H new ATOM 568 N LYS A 39 10.378 13.483 -3.551 1.00 0.00 N ATOM 569 CA LYS A 39 11.738 13.129 -3.939 1.00 0.00 C ATOM 570 C LYS A 39 11.789 12.682 -5.397 1.00 0.00 C ATOM 571 O LYS A 39 12.452 13.305 -6.224 1.00 0.00 O ATOM 572 CB LYS A 39 12.275 12.017 -3.035 1.00 0.00 C ATOM 573 CG LYS A 39 12.376 12.417 -1.574 1.00 0.00 C ATOM 574 CD LYS A 39 13.719 13.055 -1.261 1.00 0.00 C ATOM 575 CE LYS A 39 13.945 13.172 0.239 1.00 0.00 C ATOM 576 NZ LYS A 39 15.236 13.843 0.554 1.00 0.00 N ATOM 0 H LYS A 39 9.696 12.735 -3.676 1.00 0.00 H new ATOM 0 HA LYS A 39 12.363 14.015 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.626 11.146 -3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.261 11.716 -3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.575 13.115 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.234 11.538 -0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.518 12.461 -1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.768 14.044 -1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.125 13.733 0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.933 12.178 0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.353 13.904 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.021 13.294 0.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.237 14.801 0.149 1.00 0.00 H new ATOM 590 N ASN A 40 11.082 11.599 -5.704 1.00 0.00 N ATOM 591 CA ASN A 40 11.046 11.070 -7.063 1.00 0.00 C ATOM 592 C ASN A 40 10.026 11.822 -7.913 1.00 0.00 C ATOM 593 O ASN A 40 8.891 11.375 -8.080 1.00 0.00 O ATOM 594 CB ASN A 40 10.708 9.578 -7.042 1.00 0.00 C ATOM 595 CG ASN A 40 11.709 8.769 -6.241 1.00 0.00 C ATOM 596 OD1 ASN A 40 12.621 8.160 -6.800 1.00 0.00 O ATOM 597 ND2 ASN A 40 11.544 8.760 -4.924 1.00 0.00 N ATOM 0 H ASN A 40 10.527 11.071 -5.031 1.00 0.00 H new ATOM 0 HA ASN A 40 12.033 11.207 -7.506 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.713 9.440 -6.620 1.00 0.00 H new ATOM 0 HB3 ASN A 40 10.676 9.201 -8.064 1.00 0.00 H new ATOM 0 HD21 ASN A 40 12.188 8.234 -4.333 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.774 9.279 -4.503 1.00 0.00 H new ATOM 604 N SER A 41 10.439 12.967 -8.448 1.00 0.00 N ATOM 605 CA SER A 41 9.561 13.783 -9.278 1.00 0.00 C ATOM 606 C SER A 41 8.761 12.913 -10.242 1.00 0.00 C ATOM 607 O SER A 41 9.282 11.953 -10.809 1.00 0.00 O ATOM 608 CB SER A 41 10.377 14.813 -10.061 1.00 0.00 C ATOM 609 OG SER A 41 11.069 15.688 -9.186 1.00 0.00 O ATOM 0 H SER A 41 11.376 13.350 -8.321 1.00 0.00 H new ATOM 0 HA SER A 41 8.864 14.304 -8.622 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.090 14.301 -10.707 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.716 15.389 -10.709 1.00 0.00 H new ATOM 0 HG SER A 41 11.584 16.336 -9.711 1.00 0.00 H new ATOM 615 N GLY A 42 7.488 13.255 -10.422 1.00 0.00 N ATOM 616 CA GLY A 42 6.635 12.496 -11.317 1.00 0.00 C ATOM 617 C GLY A 42 7.308 12.193 -12.641 1.00 0.00 C ATOM 618 O GLY A 42 8.224 12.895 -13.072 1.00 0.00 O ATOM 0 H GLY A 42 7.033 14.044 -9.964 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.349 11.561 -10.836 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.717 13.054 -11.499 1.00 0.00 H new ATOM 622 N PRO A 43 6.852 11.124 -13.310 1.00 0.00 N ATOM 623 CA PRO A 43 7.403 10.704 -14.602 1.00 0.00 C ATOM 624 C PRO A 43 7.054 11.677 -15.724 1.00 0.00 C ATOM 625 O PRO A 43 6.039 12.370 -15.664 1.00 0.00 O ATOM 626 CB PRO A 43 6.739 9.347 -14.847 1.00 0.00 C ATOM 627 CG PRO A 43 5.471 9.399 -14.067 1.00 0.00 C ATOM 628 CD PRO A 43 5.763 10.242 -12.857 1.00 0.00 C ATOM 0 HA PRO A 43 8.492 10.665 -14.587 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.545 9.187 -15.908 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.376 8.528 -14.512 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.666 9.833 -14.660 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.150 8.399 -13.777 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.888 10.812 -12.544 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.067 9.632 -12.006 1.00 0.00 H new ATOM 636 N SER A 44 7.903 11.723 -16.746 1.00 0.00 N ATOM 637 CA SER A 44 7.686 12.613 -17.880 1.00 0.00 C ATOM 638 C SER A 44 6.600 12.065 -18.801 1.00 0.00 C ATOM 639 O SER A 44 6.127 10.943 -18.622 1.00 0.00 O ATOM 640 CB SER A 44 8.987 12.802 -18.663 1.00 0.00 C ATOM 641 OG SER A 44 9.738 13.889 -18.150 1.00 0.00 O ATOM 0 H SER A 44 8.747 11.154 -16.812 1.00 0.00 H new ATOM 0 HA SER A 44 7.358 13.579 -17.495 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.581 11.890 -18.613 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.760 12.977 -19.715 1.00 0.00 H new ATOM 0 HG SER A 44 10.565 13.988 -18.666 1.00 0.00 H new ATOM 647 N SER A 45 6.210 12.867 -19.787 1.00 0.00 N ATOM 648 CA SER A 45 5.177 12.465 -20.735 1.00 0.00 C ATOM 649 C SER A 45 5.779 11.676 -21.893 1.00 0.00 C ATOM 650 O SER A 45 6.976 11.767 -22.164 1.00 0.00 O ATOM 651 CB SER A 45 4.439 13.695 -21.269 1.00 0.00 C ATOM 652 OG SER A 45 5.304 14.515 -22.035 1.00 0.00 O ATOM 0 H SER A 45 6.593 13.798 -19.950 1.00 0.00 H new ATOM 0 HA SER A 45 4.468 11.823 -20.212 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.595 13.379 -21.882 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.031 14.269 -20.436 1.00 0.00 H new ATOM 0 HG SER A 45 4.809 15.293 -22.366 1.00 0.00 H new ATOM 658 N GLY A 46 4.940 10.902 -22.574 1.00 0.00 N ATOM 659 CA GLY A 46 5.406 10.108 -23.695 1.00 0.00 C ATOM 660 C GLY A 46 4.507 10.233 -24.909 1.00 0.00 C ATOM 661 O GLY A 46 4.628 11.209 -25.647 1.00 0.00 O ATOM 0 H GLY A 46 3.945 10.811 -22.369 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.416 10.419 -23.961 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.463 9.061 -23.396 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.635 -1.001 -0.921 1.00 0.00 ZN