USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 40 SER OG : rot 180:sc= 0.594 USER MOD Set 1.2: A 42 SER OG : rot 87:sc= 0.662 USER MOD Set 2.1: A 28 THR OG1 : rot 42:sc= -0.639 USER MOD Set 2.2: A 37 HIS :FLIP no HD1:sc= -5.12! C(o=-7.6!,f=-5.8!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0503 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 170:sc=-0.00314 USER MOD Single : A 30 HIS : no HD1:sc= -22.4! C(o=-22!,f=-24!) USER MOD Single : A 32 THR OG1 : rot -52:sc= -7.23! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -3.3! C(o=-5.2!,f=-3.3!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl -112:sc= -1.38 (180deg=-4.59!) USER MOD Single : A 58 HIS : no HD1:sc= -0.199 X(o=-0.2,f=0.033) USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 100.364 -8.996 -3.315 1.00 0.00 N ATOM 2 CA ARG A 16 99.461 -10.077 -2.931 1.00 0.00 C ATOM 3 C ARG A 16 98.793 -9.782 -1.591 1.00 0.00 C ATOM 4 O ARG A 16 99.412 -9.914 -0.534 1.00 0.00 O ATOM 5 CB ARG A 16 100.224 -11.400 -2.856 1.00 0.00 C ATOM 6 CG ARG A 16 100.908 -11.777 -4.159 1.00 0.00 C ATOM 7 CD ARG A 16 101.208 -13.266 -4.225 1.00 0.00 C ATOM 8 NE ARG A 16 99.989 -14.070 -4.274 1.00 0.00 N ATOM 9 CZ ARG A 16 99.864 -15.197 -4.975 1.00 0.00 C ATOM 10 NH1 ARG A 16 100.883 -15.668 -5.685 1.00 0.00 N ATOM 11 NH2 ARG A 16 98.715 -15.859 -4.962 1.00 0.00 N ATOM 0 HA ARG A 16 98.683 -10.155 -3.691 1.00 0.00 H new ATOM 0 HB2 ARG A 16 100.973 -11.335 -2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 16 99.533 -12.194 -2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 16 100.272 -11.496 -4.999 1.00 0.00 H new ATOM 0 HG3 ARG A 16 101.836 -11.214 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 16 101.815 -13.474 -5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 16 101.798 -13.555 -3.355 1.00 0.00 H new ATOM 0 HE ARG A 16 99.183 -13.749 -3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 16 101.771 -15.167 -5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 16 100.777 -16.531 -6.218 1.00 0.00 H new ATOM 0 HH21 ARG A 16 97.929 -15.506 -4.416 1.00 0.00 H new ATOM 0 HH22 ARG A 16 98.617 -16.721 -5.498 1.00 0.00 H new ATOM 25 N GLU A 17 97.527 -9.383 -1.643 1.00 0.00 N ATOM 26 CA GLU A 17 96.771 -9.068 -0.435 1.00 0.00 C ATOM 27 C GLU A 17 95.271 -9.174 -0.694 1.00 0.00 C ATOM 28 O GLU A 17 94.845 -9.640 -1.750 1.00 0.00 O ATOM 29 CB GLU A 17 97.122 -7.660 0.055 1.00 0.00 C ATOM 30 CG GLU A 17 98.028 -7.649 1.274 1.00 0.00 C ATOM 31 CD GLU A 17 99.174 -6.666 1.141 1.00 0.00 C ATOM 32 OE1 GLU A 17 98.905 -5.452 1.012 1.00 0.00 O ATOM 33 OE2 GLU A 17 100.342 -7.108 1.162 1.00 0.00 O ATOM 0 H GLU A 17 97.001 -9.270 -2.510 1.00 0.00 H new ATOM 0 HA GLU A 17 97.040 -9.790 0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 97.608 -7.114 -0.753 1.00 0.00 H new ATOM 0 HB3 GLU A 17 96.201 -7.127 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 17 97.440 -7.398 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 17 98.430 -8.650 1.432 1.00 0.00 H new ATOM 40 N SER A 18 94.474 -8.732 0.275 1.00 0.00 N ATOM 41 CA SER A 18 93.021 -8.773 0.147 1.00 0.00 C ATOM 42 C SER A 18 92.515 -7.536 -0.590 1.00 0.00 C ATOM 43 O SER A 18 93.255 -6.572 -0.779 1.00 0.00 O ATOM 44 CB SER A 18 92.367 -8.864 1.527 1.00 0.00 C ATOM 45 OG SER A 18 93.102 -8.129 2.491 1.00 0.00 O ATOM 0 H SER A 18 94.809 -8.342 1.156 1.00 0.00 H new ATOM 0 HA SER A 18 92.752 -9.658 -0.429 1.00 0.00 H new ATOM 0 HB2 SER A 18 91.347 -8.483 1.475 1.00 0.00 H new ATOM 0 HB3 SER A 18 92.302 -9.908 1.834 1.00 0.00 H new ATOM 0 HG SER A 18 92.662 -8.202 3.364 1.00 0.00 H new ATOM 51 N LYS A 19 91.249 -7.565 -1.003 1.00 0.00 N ATOM 52 CA LYS A 19 90.664 -6.451 -1.714 1.00 0.00 C ATOM 53 C LYS A 19 90.304 -5.326 -0.752 1.00 0.00 C ATOM 54 O LYS A 19 90.627 -5.381 0.432 1.00 0.00 O ATOM 55 CB LYS A 19 89.430 -6.910 -2.489 1.00 0.00 C ATOM 56 CG LYS A 19 89.682 -8.128 -3.366 1.00 0.00 C ATOM 57 CD LYS A 19 88.961 -8.021 -4.702 1.00 0.00 C ATOM 58 CE LYS A 19 87.767 -8.960 -4.771 1.00 0.00 C ATOM 59 NZ LYS A 19 86.490 -8.258 -4.466 1.00 0.00 N ATOM 0 H LYS A 19 90.617 -8.351 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 19 91.399 -6.068 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.632 -7.139 -1.783 1.00 0.00 H new ATOM 0 HB3 LYS A 19 89.077 -6.089 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 19 90.753 -8.237 -3.538 1.00 0.00 H new ATOM 0 HG3 LYS A 19 89.350 -9.026 -2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 19 88.627 -6.995 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 19 89.655 -8.254 -5.510 1.00 0.00 H new ATOM 0 HE2 LYS A 19 87.710 -9.402 -5.766 1.00 0.00 H new ATOM 0 HE3 LYS A 19 87.908 -9.779 -4.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 85.701 -8.933 -4.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 86.534 -7.858 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 86.342 -7.492 -5.154 1.00 0.00 H new ATOM 73 N CYS A 20 89.649 -4.299 -1.278 1.00 0.00 N ATOM 74 CA CYS A 20 89.261 -3.136 -0.484 1.00 0.00 C ATOM 75 C CYS A 20 87.748 -2.910 -0.406 1.00 0.00 C ATOM 76 O CYS A 20 87.310 -1.778 -0.209 1.00 0.00 O ATOM 77 CB CYS A 20 89.901 -1.895 -1.086 1.00 0.00 C ATOM 78 SG CYS A 20 89.854 -0.442 0.009 1.00 0.00 S ATOM 0 H CYS A 20 89.373 -4.246 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 20 89.605 -3.328 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 20 90.938 -2.117 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.393 -1.652 -2.019 1.00 0.00 H new ATOM 83 N PRO A 21 86.913 -3.947 -0.541 1.00 0.00 N ATOM 84 CA PRO A 21 85.464 -3.764 -0.469 1.00 0.00 C ATOM 85 C PRO A 21 85.016 -3.254 0.894 1.00 0.00 C ATOM 86 O PRO A 21 84.379 -3.982 1.655 1.00 0.00 O ATOM 87 CB PRO A 21 84.901 -5.165 -0.734 1.00 0.00 C ATOM 88 CG PRO A 21 86.021 -6.098 -0.426 1.00 0.00 C ATOM 89 CD PRO A 21 87.284 -5.354 -0.757 1.00 0.00 C ATOM 0 HA PRO A 21 85.115 -3.018 -1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 21 84.035 -5.367 -0.104 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.574 -5.269 -1.769 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.006 -6.393 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 21 85.941 -7.012 -1.015 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.110 -5.656 -0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 21 87.599 -5.534 -1.785 1.00 0.00 H new ATOM 97 N THR A 22 85.340 -1.997 1.208 1.00 0.00 N ATOM 98 CA THR A 22 84.941 -1.433 2.487 1.00 0.00 C ATOM 99 C THR A 22 83.485 -0.988 2.414 1.00 0.00 C ATOM 100 O THR A 22 83.075 -0.368 1.433 1.00 0.00 O ATOM 101 CB THR A 22 85.845 -0.251 2.857 1.00 0.00 C ATOM 102 OG1 THR A 22 87.151 -0.703 3.167 1.00 0.00 O ATOM 103 CG2 THR A 22 85.347 0.553 4.042 1.00 0.00 C ATOM 0 H THR A 22 85.867 -1.366 0.604 1.00 0.00 H new ATOM 0 HA THR A 22 85.044 -2.194 3.261 1.00 0.00 H new ATOM 0 HB THR A 22 85.840 0.396 1.980 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.754 0.066 3.243 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.039 1.371 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.360 0.959 3.818 1.00 0.00 H new ATOM 0 HG23 THR A 22 85.284 -0.092 4.918 1.00 0.00 H new ATOM 111 N PRO A 23 82.678 -1.290 3.451 1.00 0.00 N ATOM 112 CA PRO A 23 81.267 -0.901 3.478 1.00 0.00 C ATOM 113 C PRO A 23 81.066 0.522 2.972 1.00 0.00 C ATOM 114 O PRO A 23 80.003 0.868 2.459 1.00 0.00 O ATOM 115 CB PRO A 23 80.913 -1.005 4.960 1.00 0.00 C ATOM 116 CG PRO A 23 81.795 -2.091 5.474 1.00 0.00 C ATOM 117 CD PRO A 23 83.071 -2.022 4.672 1.00 0.00 C ATOM 0 HA PRO A 23 80.645 -1.523 2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 23 81.096 -0.064 5.480 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.860 -1.248 5.101 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.997 -1.956 6.537 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.318 -3.064 5.361 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.858 -1.500 5.216 1.00 0.00 H new ATOM 0 HD3 PRO A 23 83.451 -3.016 4.438 1.00 0.00 H new ATOM 125 N GLY A 24 82.106 1.336 3.116 1.00 0.00 N ATOM 126 CA GLY A 24 82.043 2.706 2.667 1.00 0.00 C ATOM 127 C GLY A 24 82.795 2.937 1.367 1.00 0.00 C ATOM 128 O GLY A 24 82.250 3.541 0.442 1.00 0.00 O ATOM 0 H GLY A 24 82.994 1.065 3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.000 2.992 2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.455 3.356 3.439 1.00 0.00 H new ATOM 132 N CYS A 25 84.060 2.486 1.293 1.00 0.00 N ATOM 133 CA CYS A 25 84.875 2.693 0.086 1.00 0.00 C ATOM 134 C CYS A 25 84.064 2.431 -1.180 1.00 0.00 C ATOM 135 O CYS A 25 83.075 1.696 -1.147 1.00 0.00 O ATOM 136 CB CYS A 25 86.144 1.819 0.064 1.00 0.00 C ATOM 137 SG CYS A 25 87.226 2.255 -1.352 1.00 0.00 S ATOM 0 H CYS A 25 84.533 1.983 2.044 1.00 0.00 H new ATOM 0 HA CYS A 25 85.186 3.737 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.693 1.947 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.864 0.768 0.000 1.00 0.00 H new ATOM 142 N ASP A 26 84.472 3.040 -2.295 1.00 0.00 N ATOM 143 CA ASP A 26 83.757 2.859 -3.551 1.00 0.00 C ATOM 144 C ASP A 26 84.473 1.875 -4.469 1.00 0.00 C ATOM 145 O ASP A 26 83.835 1.139 -5.219 1.00 0.00 O ATOM 146 CB ASP A 26 83.592 4.206 -4.259 1.00 0.00 C ATOM 147 CG ASP A 26 82.574 4.151 -5.381 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.366 4.280 -5.093 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.986 3.979 -6.547 1.00 0.00 O ATOM 0 H ASP A 26 85.284 3.655 -2.350 1.00 0.00 H new ATOM 0 HA ASP A 26 82.776 2.446 -3.318 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.287 4.960 -3.533 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.555 4.522 -4.661 1.00 0.00 H new ATOM 154 N GLY A 27 85.802 1.884 -4.430 1.00 0.00 N ATOM 155 CA GLY A 27 86.571 1.005 -5.293 1.00 0.00 C ATOM 156 C GLY A 27 86.683 1.599 -6.668 1.00 0.00 C ATOM 157 O GLY A 27 86.608 0.904 -7.682 1.00 0.00 O ATOM 0 H GLY A 27 86.359 2.482 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.565 0.850 -4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.092 0.027 -5.349 1.00 0.00 H new ATOM 161 N THR A 28 86.841 2.906 -6.672 1.00 0.00 N ATOM 162 CA THR A 28 86.953 3.687 -7.873 1.00 0.00 C ATOM 163 C THR A 28 87.619 5.020 -7.527 1.00 0.00 C ATOM 164 O THR A 28 87.032 6.094 -7.647 1.00 0.00 O ATOM 165 CB THR A 28 85.551 3.863 -8.477 1.00 0.00 C ATOM 166 OG1 THR A 28 85.313 2.890 -9.478 1.00 0.00 O ATOM 167 CG2 THR A 28 85.280 5.220 -9.093 1.00 0.00 C ATOM 0 H THR A 28 86.896 3.462 -5.818 1.00 0.00 H new ATOM 0 HA THR A 28 87.573 3.193 -8.621 1.00 0.00 H new ATOM 0 HB THR A 28 84.882 3.751 -7.624 1.00 0.00 H new ATOM 0 HG1 THR A 28 85.655 2.022 -9.178 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.265 5.243 -9.491 1.00 0.00 H new ATOM 0 HG22 THR A 28 85.389 5.993 -8.332 1.00 0.00 H new ATOM 0 HG23 THR A 28 85.990 5.402 -9.900 1.00 0.00 H new ATOM 175 N GLY A 29 88.856 4.927 -7.066 1.00 0.00 N ATOM 176 CA GLY A 29 89.594 6.108 -6.674 1.00 0.00 C ATOM 177 C GLY A 29 90.959 5.757 -6.136 1.00 0.00 C ATOM 178 O GLY A 29 91.314 6.144 -5.022 1.00 0.00 O ATOM 0 H GLY A 29 89.364 4.050 -6.956 1.00 0.00 H new ATOM 0 HA2 GLY A 29 89.700 6.773 -7.531 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.033 6.653 -5.915 1.00 0.00 H new ATOM 182 N HIS A 30 91.715 5.010 -6.939 1.00 0.00 N ATOM 183 CA HIS A 30 93.063 4.565 -6.583 1.00 0.00 C ATOM 184 C HIS A 30 93.837 5.624 -5.814 1.00 0.00 C ATOM 185 O HIS A 30 93.355 6.733 -5.588 1.00 0.00 O ATOM 186 CB HIS A 30 93.806 4.188 -7.852 1.00 0.00 C ATOM 187 CG HIS A 30 94.789 3.059 -7.731 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.131 3.281 -7.522 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.581 1.724 -7.873 1.00 0.00 C ATOM 190 CE1 HIS A 30 96.703 2.085 -7.551 1.00 0.00 C ATOM 191 NE2 HIS A 30 95.803 1.115 -7.759 1.00 0.00 N ATOM 0 H HIS A 30 91.409 4.695 -7.859 1.00 0.00 H new ATOM 0 HA HIS A 30 92.974 3.701 -5.924 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.072 3.924 -8.614 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.337 5.069 -8.213 1.00 0.00 H new ATOM 0 HD2 HIS A 30 93.633 1.236 -8.043 1.00 0.00 H new ATOM 0 HE1 HIS A 30 97.762 1.914 -7.423 1.00 0.00 H new ATOM 0 HE2 HIS A 30 95.991 0.114 -7.821 1.00 0.00 H new ATOM 199 N VAL A 31 95.030 5.249 -5.399 1.00 0.00 N ATOM 200 CA VAL A 31 95.893 6.124 -4.608 1.00 0.00 C ATOM 201 C VAL A 31 96.002 7.548 -5.171 1.00 0.00 C ATOM 202 O VAL A 31 96.177 8.500 -4.412 1.00 0.00 O ATOM 203 CB VAL A 31 97.307 5.529 -4.450 1.00 0.00 C ATOM 204 CG1 VAL A 31 98.017 5.452 -5.794 1.00 0.00 C ATOM 205 CG2 VAL A 31 98.120 6.337 -3.448 1.00 0.00 C ATOM 0 H VAL A 31 95.434 4.333 -5.596 1.00 0.00 H new ATOM 0 HA VAL A 31 95.412 6.193 -3.632 1.00 0.00 H new ATOM 0 HB VAL A 31 97.209 4.514 -4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 31 99.012 5.029 -5.656 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.445 4.819 -6.472 1.00 0.00 H new ATOM 0 HG13 VAL A 31 98.104 6.453 -6.218 1.00 0.00 H new ATOM 0 HG21 VAL A 31 99.114 5.901 -3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 31 98.207 7.366 -3.796 1.00 0.00 H new ATOM 0 HG23 VAL A 31 97.621 6.323 -2.479 1.00 0.00 H new ATOM 215 N THR A 32 95.889 7.705 -6.484 1.00 0.00 N ATOM 216 CA THR A 32 95.962 9.016 -7.098 1.00 0.00 C ATOM 217 C THR A 32 94.739 9.248 -7.976 1.00 0.00 C ATOM 218 O THR A 32 94.591 10.307 -8.579 1.00 0.00 O ATOM 219 CB THR A 32 97.227 9.130 -7.949 1.00 0.00 C ATOM 220 OG1 THR A 32 97.071 8.419 -9.161 1.00 0.00 O ATOM 221 CG2 THR A 32 98.467 8.594 -7.271 1.00 0.00 C ATOM 0 H THR A 32 95.746 6.938 -7.141 1.00 0.00 H new ATOM 0 HA THR A 32 95.991 9.769 -6.310 1.00 0.00 H new ATOM 0 HB THR A 32 97.362 10.198 -8.119 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.774 7.505 -8.968 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.323 8.709 -7.935 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.646 9.148 -6.349 1.00 0.00 H new ATOM 0 HG23 THR A 32 98.327 7.538 -7.039 1.00 0.00 H new ATOM 229 N GLY A 33 93.876 8.235 -8.071 1.00 0.00 N ATOM 230 CA GLY A 33 92.717 8.346 -8.910 1.00 0.00 C ATOM 231 C GLY A 33 93.135 8.393 -10.358 1.00 0.00 C ATOM 232 O GLY A 33 92.351 8.731 -11.243 1.00 0.00 O ATOM 0 H GLY A 33 93.969 7.347 -7.579 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.053 7.498 -8.741 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.157 9.246 -8.655 1.00 0.00 H new ATOM 236 N LEU A 34 94.390 8.017 -10.587 1.00 0.00 N ATOM 237 CA LEU A 34 94.959 7.991 -11.922 1.00 0.00 C ATOM 238 C LEU A 34 94.963 6.570 -12.430 1.00 0.00 C ATOM 239 O LEU A 34 95.467 6.271 -13.514 1.00 0.00 O ATOM 240 CB LEU A 34 96.370 8.557 -11.917 1.00 0.00 C ATOM 241 CG LEU A 34 96.454 9.925 -11.271 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.886 10.260 -10.881 1.00 0.00 C ATOM 243 CD2 LEU A 34 95.884 10.989 -12.196 1.00 0.00 C ATOM 0 H LEU A 34 95.035 7.724 -9.853 1.00 0.00 H new ATOM 0 HA LEU A 34 94.353 8.612 -12.582 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.030 7.870 -11.388 1.00 0.00 H new ATOM 0 HB3 LEU A 34 96.734 8.622 -12.942 1.00 0.00 H new ATOM 0 HG LEU A 34 95.856 9.905 -10.360 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.916 11.247 -10.420 1.00 0.00 H new ATOM 0 HD12 LEU A 34 98.253 9.517 -10.173 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.516 10.256 -11.771 1.00 0.00 H new ATOM 0 HD21 LEU A 34 95.953 11.965 -11.715 1.00 0.00 H new ATOM 0 HD22 LEU A 34 96.450 11.003 -13.127 1.00 0.00 H new ATOM 0 HD23 LEU A 34 94.839 10.763 -12.410 1.00 0.00 H new ATOM 255 N TYR A 35 94.376 5.699 -11.621 1.00 0.00 N ATOM 256 CA TYR A 35 94.280 4.294 -11.958 1.00 0.00 C ATOM 257 C TYR A 35 92.824 3.944 -12.228 1.00 0.00 C ATOM 258 O TYR A 35 91.919 4.653 -11.780 1.00 0.00 O ATOM 259 CB TYR A 35 94.813 3.400 -10.833 1.00 0.00 C ATOM 260 CG TYR A 35 96.186 3.775 -10.320 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.423 5.030 -9.805 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.232 2.867 -10.337 1.00 0.00 C ATOM 263 CE1 TYR A 35 97.667 5.382 -9.320 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.480 3.209 -9.858 1.00 0.00 C ATOM 265 CZ TYR A 35 98.693 4.467 -9.351 1.00 0.00 C ATOM 266 OH TYR A 35 99.934 4.811 -8.868 1.00 0.00 O ATOM 0 H TYR A 35 93.959 5.947 -10.724 1.00 0.00 H new ATOM 0 HA TYR A 35 94.890 4.118 -12.844 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.109 3.429 -10.001 1.00 0.00 H new ATOM 0 HB3 TYR A 35 94.843 2.370 -11.190 1.00 0.00 H new ATOM 0 HD1 TYR A 35 95.621 5.753 -9.780 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.068 1.875 -10.732 1.00 0.00 H new ATOM 0 HE1 TYR A 35 97.833 6.371 -8.918 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.286 2.490 -9.882 1.00 0.00 H new ATOM 0 HH TYR A 35 100.544 4.050 -8.963 1.00 0.00 H new ATOM 276 N PRO A 36 92.554 2.849 -12.940 1.00 0.00 N ATOM 277 CA PRO A 36 91.182 2.443 -13.209 1.00 0.00 C ATOM 278 C PRO A 36 90.522 1.873 -11.957 1.00 0.00 C ATOM 279 O PRO A 36 89.958 0.779 -11.996 1.00 0.00 O ATOM 280 CB PRO A 36 91.336 1.367 -14.284 1.00 0.00 C ATOM 281 CG PRO A 36 92.690 0.790 -14.049 1.00 0.00 C ATOM 282 CD PRO A 36 93.540 1.913 -13.511 1.00 0.00 C ATOM 0 HA PRO A 36 90.548 3.272 -13.523 1.00 0.00 H new ATOM 0 HB2 PRO A 36 90.560 0.606 -14.197 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.255 1.792 -15.284 1.00 0.00 H new ATOM 0 HG2 PRO A 36 92.643 -0.036 -13.340 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.110 0.393 -14.973 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.241 1.559 -12.755 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.130 2.382 -14.298 1.00 0.00 H new ATOM 290 N HIS A 37 90.637 2.604 -10.831 1.00 0.00 N ATOM 291 CA HIS A 37 90.094 2.170 -9.558 1.00 0.00 C ATOM 292 C HIS A 37 91.133 1.341 -8.850 1.00 0.00 C ATOM 293 O HIS A 37 92.255 1.202 -9.323 1.00 0.00 O ATOM 294 CB HIS A 37 88.805 1.356 -9.716 1.00 0.00 C ATOM 295 CG HIS A 37 87.863 1.903 -10.744 1.00 0.00 C ATOM 296 ND1 HIS A 37 87.537 3.189 -11.017 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 87.180 1.075 -11.600 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 86.640 3.158 -12.056 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 86.457 1.867 -12.371 1.00 0.00 N flip ATOM 0 H HIS A 37 91.110 3.507 -10.793 1.00 0.00 H new ATOM 0 HA HIS A 37 89.841 3.058 -8.979 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.064 0.332 -9.984 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.293 1.314 -8.754 1.00 0.00 H new ATOM 0 HD2 HIS A 37 87.225 -0.003 -11.636 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.172 4.009 -12.529 1.00 0.00 H new ATOM 0 HE2 HIS A 37 85.838 1.539 -13.112 1.00 0.00 H new ATOM 307 N HIS A 38 90.747 0.772 -7.736 1.00 0.00 N ATOM 308 CA HIS A 38 91.652 -0.081 -6.975 1.00 0.00 C ATOM 309 C HIS A 38 90.911 -1.298 -6.446 1.00 0.00 C ATOM 310 O HIS A 38 91.351 -2.433 -6.623 1.00 0.00 O ATOM 311 CB HIS A 38 92.302 0.680 -5.821 1.00 0.00 C ATOM 312 CG HIS A 38 91.327 1.220 -4.834 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.839 2.496 -4.881 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.737 0.624 -3.765 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.979 2.644 -3.862 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.880 1.528 -3.148 1.00 0.00 N ATOM 0 H HIS A 38 89.818 0.877 -7.329 1.00 0.00 H new ATOM 0 HA HIS A 38 92.443 -0.408 -7.649 1.00 0.00 H new ATOM 0 HB2 HIS A 38 92.997 0.017 -5.306 1.00 0.00 H new ATOM 0 HB3 HIS A 38 92.889 1.504 -6.226 1.00 0.00 H new ATOM 0 HD1 HIS A 38 91.085 3.209 -5.568 1.00 0.00 H new ATOM 0 HD2 HIS A 38 90.907 -0.393 -3.445 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.437 3.554 -3.649 1.00 0.00 H new ATOM 324 N ARG A 39 89.784 -1.043 -5.794 1.00 0.00 N ATOM 325 CA ARG A 39 88.953 -2.094 -5.218 1.00 0.00 C ATOM 326 C ARG A 39 89.780 -3.191 -4.543 1.00 0.00 C ATOM 327 O ARG A 39 89.286 -4.302 -4.360 1.00 0.00 O ATOM 328 CB ARG A 39 88.047 -2.704 -6.297 1.00 0.00 C ATOM 329 CG ARG A 39 88.760 -3.656 -7.251 1.00 0.00 C ATOM 330 CD ARG A 39 88.942 -3.040 -8.629 1.00 0.00 C ATOM 331 NE ARG A 39 87.734 -3.157 -9.444 1.00 0.00 N ATOM 332 CZ ARG A 39 87.736 -3.425 -10.751 1.00 0.00 C ATOM 333 NH1 ARG A 39 88.878 -3.592 -11.406 1.00 0.00 N ATOM 334 NH2 ARG A 39 86.587 -3.521 -11.404 1.00 0.00 N ATOM 0 H ARG A 39 89.419 -0.101 -5.649 1.00 0.00 H new ATOM 0 HA ARG A 39 88.341 -1.631 -4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 39 87.232 -3.239 -5.810 1.00 0.00 H new ATOM 0 HB3 ARG A 39 87.598 -1.897 -6.876 1.00 0.00 H new ATOM 0 HG2 ARG A 39 89.734 -3.922 -6.840 1.00 0.00 H new ATOM 0 HG3 ARG A 39 88.188 -4.580 -7.338 1.00 0.00 H new ATOM 0 HD2 ARG A 39 89.208 -1.988 -8.524 1.00 0.00 H new ATOM 0 HD3 ARG A 39 89.772 -3.529 -9.138 1.00 0.00 H new ATOM 0 HE ARG A 39 86.833 -3.025 -8.985 1.00 0.00 H new ATOM 0 HH11 ARG A 39 89.766 -3.516 -10.910 1.00 0.00 H new ATOM 0 HH12 ARG A 39 88.868 -3.797 -12.405 1.00 0.00 H new ATOM 0 HH21 ARG A 39 85.706 -3.390 -10.907 1.00 0.00 H new ATOM 0 HH22 ARG A 39 86.584 -3.726 -12.403 1.00 0.00 H new ATOM 348 N SER A 40 91.030 -2.895 -4.174 1.00 0.00 N ATOM 349 CA SER A 40 91.866 -3.909 -3.538 1.00 0.00 C ATOM 350 C SER A 40 93.062 -3.332 -2.773 1.00 0.00 C ATOM 351 O SER A 40 94.010 -4.060 -2.482 1.00 0.00 O ATOM 352 CB SER A 40 92.358 -4.913 -4.580 1.00 0.00 C ATOM 353 OG SER A 40 93.571 -4.486 -5.175 1.00 0.00 O ATOM 0 H SER A 40 91.474 -1.985 -4.301 1.00 0.00 H new ATOM 0 HA SER A 40 91.234 -4.403 -2.800 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.504 -5.886 -4.110 1.00 0.00 H new ATOM 0 HB3 SER A 40 91.598 -5.042 -5.351 1.00 0.00 H new ATOM 0 HG SER A 40 93.862 -5.148 -5.836 1.00 0.00 H new ATOM 359 N LEU A 41 93.027 -2.042 -2.443 1.00 0.00 N ATOM 360 CA LEU A 41 94.124 -1.416 -1.707 1.00 0.00 C ATOM 361 C LEU A 41 95.361 -1.253 -2.578 1.00 0.00 C ATOM 362 O LEU A 41 96.409 -0.816 -2.099 1.00 0.00 O ATOM 363 CB LEU A 41 94.477 -2.220 -0.455 1.00 0.00 C ATOM 364 CG LEU A 41 93.299 -2.537 0.463 1.00 0.00 C ATOM 365 CD1 LEU A 41 93.458 -3.922 1.072 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.171 -1.480 1.552 1.00 0.00 C ATOM 0 H LEU A 41 92.257 -1.414 -2.672 1.00 0.00 H new ATOM 0 HA LEU A 41 93.781 -0.426 -1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 41 94.941 -3.157 -0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.224 -1.667 0.115 1.00 0.00 H new ATOM 0 HG LEU A 41 92.385 -2.527 -0.130 1.00 0.00 H new ATOM 0 HD11 LEU A 41 92.610 -4.132 1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 41 93.498 -4.667 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 41 94.380 -3.961 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.326 -1.722 2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.085 -1.456 2.145 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.010 -0.504 1.094 1.00 0.00 H new ATOM 378 N SER A 42 95.237 -1.576 -3.863 1.00 0.00 N ATOM 379 CA SER A 42 96.352 -1.421 -4.786 1.00 0.00 C ATOM 380 C SER A 42 96.653 0.064 -4.983 1.00 0.00 C ATOM 381 O SER A 42 97.612 0.433 -5.660 1.00 0.00 O ATOM 382 CB SER A 42 96.033 -2.080 -6.129 1.00 0.00 C ATOM 383 OG SER A 42 96.180 -3.487 -6.053 1.00 0.00 O ATOM 0 H SER A 42 94.383 -1.943 -4.283 1.00 0.00 H new ATOM 0 HA SER A 42 97.230 -1.912 -4.365 1.00 0.00 H new ATOM 0 HB2 SER A 42 95.014 -1.833 -6.426 1.00 0.00 H new ATOM 0 HB3 SER A 42 96.695 -1.683 -6.899 1.00 0.00 H new ATOM 0 HG SER A 42 95.340 -3.887 -5.745 1.00 0.00 H new ATOM 389 N GLY A 43 95.817 0.908 -4.377 1.00 0.00 N ATOM 390 CA GLY A 43 95.978 2.338 -4.467 1.00 0.00 C ATOM 391 C GLY A 43 95.306 3.010 -3.302 1.00 0.00 C ATOM 392 O GLY A 43 95.963 3.486 -2.377 1.00 0.00 O ATOM 0 H GLY A 43 95.018 0.611 -3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 43 97.038 2.592 -4.481 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.551 2.701 -5.402 1.00 0.00 H new ATOM 396 N CYS A 44 93.982 3.001 -3.349 1.00 0.00 N ATOM 397 CA CYS A 44 93.131 3.571 -2.283 1.00 0.00 C ATOM 398 C CYS A 44 93.864 4.592 -1.380 1.00 0.00 C ATOM 399 O CYS A 44 94.455 4.216 -0.368 1.00 0.00 O ATOM 400 CB CYS A 44 92.599 2.441 -1.401 1.00 0.00 C ATOM 401 SG CYS A 44 91.078 2.852 -0.491 1.00 0.00 S ATOM 0 H CYS A 44 93.454 2.600 -4.124 1.00 0.00 H new ATOM 0 HA CYS A 44 92.326 4.105 -2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.410 1.567 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.372 2.160 -0.685 1.00 0.00 H new ATOM 406 N PRO A 45 93.800 5.893 -1.720 1.00 0.00 N ATOM 407 CA PRO A 45 94.412 6.983 -0.961 1.00 0.00 C ATOM 408 C PRO A 45 93.380 7.795 -0.192 1.00 0.00 C ATOM 409 O PRO A 45 93.692 8.846 0.366 1.00 0.00 O ATOM 410 CB PRO A 45 94.917 7.845 -2.097 1.00 0.00 C ATOM 411 CG PRO A 45 93.780 7.794 -3.079 1.00 0.00 C ATOM 412 CD PRO A 45 93.101 6.446 -2.884 1.00 0.00 C ATOM 0 HA PRO A 45 95.143 6.640 -0.229 1.00 0.00 H new ATOM 0 HB2 PRO A 45 95.125 8.864 -1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 45 95.840 7.452 -2.524 1.00 0.00 H new ATOM 0 HG2 PRO A 45 93.079 8.610 -2.904 1.00 0.00 H new ATOM 0 HG3 PRO A 45 94.145 7.901 -4.101 1.00 0.00 H new ATOM 0 HD2 PRO A 45 92.032 6.555 -2.699 1.00 0.00 H new ATOM 0 HD3 PRO A 45 93.210 5.808 -3.761 1.00 0.00 H new ATOM 420 N HIS A 46 92.139 7.329 -0.227 1.00 0.00 N ATOM 421 CA HIS A 46 91.030 8.027 0.408 1.00 0.00 C ATOM 422 C HIS A 46 91.434 8.642 1.755 1.00 0.00 C ATOM 423 O HIS A 46 91.480 9.866 1.892 1.00 0.00 O ATOM 424 CB HIS A 46 89.851 7.074 0.578 1.00 0.00 C ATOM 425 CG HIS A 46 89.153 6.691 -0.704 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.946 5.454 -1.226 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 88.533 7.619 -1.507 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 88.193 5.614 -2.355 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.965 6.925 -2.485 1.00 0.00 N flip ATOM 0 H HIS A 46 91.874 6.462 -0.694 1.00 0.00 H new ATOM 0 HA HIS A 46 90.735 8.852 -0.240 1.00 0.00 H new ATOM 0 HB2 HIS A 46 90.204 6.166 1.067 1.00 0.00 H new ATOM 0 HB3 HIS A 46 89.124 7.535 1.247 1.00 0.00 H new ATOM 0 HD1 HIS A 46 89.288 4.571 -0.846 1.00 0.00 H new ATOM 0 HD2 HIS A 46 88.513 8.690 -1.370 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.848 4.832 -3.015 1.00 0.00 H new ATOM 437 N LYS A 47 91.717 7.798 2.746 1.00 0.00 N ATOM 438 CA LYS A 47 92.107 8.272 4.069 1.00 0.00 C ATOM 439 C LYS A 47 91.068 9.241 4.636 1.00 0.00 C ATOM 440 O LYS A 47 91.327 10.438 4.769 1.00 0.00 O ATOM 441 CB LYS A 47 93.483 8.943 4.007 1.00 0.00 C ATOM 442 CG LYS A 47 94.540 8.239 4.845 1.00 0.00 C ATOM 443 CD LYS A 47 95.811 7.977 4.049 1.00 0.00 C ATOM 444 CE LYS A 47 96.038 6.489 3.823 1.00 0.00 C ATOM 445 NZ LYS A 47 97.429 6.081 4.166 1.00 0.00 N ATOM 0 H LYS A 47 91.683 6.783 2.656 1.00 0.00 H new ATOM 0 HA LYS A 47 92.163 7.411 4.735 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.816 8.976 2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.391 9.975 4.345 1.00 0.00 H new ATOM 0 HG2 LYS A 47 94.777 8.848 5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.141 7.294 5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.749 8.486 3.087 1.00 0.00 H new ATOM 0 HD3 LYS A 47 96.665 8.399 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 47 95.333 5.918 4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 47 95.835 6.245 2.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 97.543 5.061 3.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 98.101 6.607 3.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.615 6.290 5.168 1.00 0.00 H new ATOM 459 N ASP A 48 89.892 8.717 4.976 1.00 0.00 N ATOM 460 CA ASP A 48 88.825 9.535 5.534 1.00 0.00 C ATOM 461 C ASP A 48 88.309 8.928 6.835 1.00 0.00 C ATOM 462 O ASP A 48 87.533 9.551 7.556 1.00 0.00 O ATOM 463 CB ASP A 48 87.686 9.677 4.526 1.00 0.00 C ATOM 464 CG ASP A 48 87.187 11.106 4.418 1.00 0.00 C ATOM 465 OD1 ASP A 48 86.839 11.693 5.463 1.00 0.00 O ATOM 466 OD2 ASP A 48 87.148 11.637 3.287 1.00 0.00 O ATOM 0 H ASP A 48 89.657 7.730 4.874 1.00 0.00 H new ATOM 0 HA ASP A 48 89.226 10.525 5.751 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.026 9.338 3.547 1.00 0.00 H new ATOM 0 HB3 ASP A 48 86.861 9.028 4.819 1.00 0.00 H new ATOM 471 N ARG A 49 88.768 7.712 7.127 1.00 0.00 N ATOM 472 CA ARG A 49 88.390 6.991 8.344 1.00 0.00 C ATOM 473 C ARG A 49 86.888 7.027 8.633 1.00 0.00 C ATOM 474 O ARG A 49 86.472 6.992 9.791 1.00 0.00 O ATOM 475 CB ARG A 49 89.181 7.522 9.550 1.00 0.00 C ATOM 476 CG ARG A 49 88.585 8.759 10.213 1.00 0.00 C ATOM 477 CD ARG A 49 89.608 9.877 10.333 1.00 0.00 C ATOM 478 NE ARG A 49 89.662 10.701 9.128 1.00 0.00 N ATOM 479 CZ ARG A 49 90.717 11.431 8.773 1.00 0.00 C ATOM 480 NH1 ARG A 49 91.809 11.448 9.528 1.00 0.00 N ATOM 481 NH2 ARG A 49 90.680 12.149 7.658 1.00 0.00 N ATOM 0 H ARG A 49 89.413 7.198 6.527 1.00 0.00 H new ATOM 0 HA ARG A 49 88.644 5.945 8.171 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.257 6.729 10.294 1.00 0.00 H new ATOM 0 HB3 ARG A 49 90.196 7.754 9.227 1.00 0.00 H new ATOM 0 HG2 ARG A 49 87.731 9.108 9.633 1.00 0.00 H new ATOM 0 HG3 ARG A 49 88.213 8.498 11.204 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.361 10.504 11.190 1.00 0.00 H new ATOM 0 HD3 ARG A 49 90.592 9.449 10.524 1.00 0.00 H new ATOM 0 HE ARG A 49 88.842 10.718 8.522 1.00 0.00 H new ATOM 0 HH11 ARG A 49 91.844 10.899 10.387 1.00 0.00 H new ATOM 0 HH12 ARG A 49 92.613 12.010 9.249 1.00 0.00 H new ATOM 0 HH21 ARG A 49 89.844 12.141 7.074 1.00 0.00 H new ATOM 0 HH22 ARG A 49 91.488 12.709 7.385 1.00 0.00 H new ATOM 495 N VAL A 50 86.085 7.040 7.580 1.00 0.00 N ATOM 496 CA VAL A 50 84.621 7.027 7.727 1.00 0.00 C ATOM 497 C VAL A 50 83.919 6.832 6.377 1.00 0.00 C ATOM 498 O VAL A 50 83.426 5.740 6.094 1.00 0.00 O ATOM 499 CB VAL A 50 84.033 8.280 8.447 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.396 7.874 9.767 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.071 9.375 8.686 1.00 0.00 C ATOM 0 H VAL A 50 86.412 7.059 6.614 1.00 0.00 H new ATOM 0 HA VAL A 50 84.421 6.173 8.374 1.00 0.00 H new ATOM 0 HB VAL A 50 83.278 8.698 7.781 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.989 8.756 10.261 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.594 7.160 9.580 1.00 0.00 H new ATOM 0 HG13 VAL A 50 84.148 7.414 10.408 1.00 0.00 H new ATOM 0 HG21 VAL A 50 84.600 10.219 9.190 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.876 8.984 9.308 1.00 0.00 H new ATOM 0 HG23 VAL A 50 85.479 9.704 7.730 1.00 0.00 H new ATOM 511 N PRO A 51 83.861 7.870 5.515 1.00 0.00 N ATOM 512 CA PRO A 51 83.212 7.759 4.202 1.00 0.00 C ATOM 513 C PRO A 51 83.982 6.828 3.273 1.00 0.00 C ATOM 514 O PRO A 51 85.034 6.308 3.647 1.00 0.00 O ATOM 515 CB PRO A 51 83.244 9.195 3.668 1.00 0.00 C ATOM 516 CG PRO A 51 84.390 9.832 4.368 1.00 0.00 C ATOM 517 CD PRO A 51 84.423 9.213 5.736 1.00 0.00 C ATOM 0 HA PRO A 51 82.207 7.342 4.269 1.00 0.00 H new ATOM 0 HB2 PRO A 51 83.381 9.213 2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.311 9.717 3.880 1.00 0.00 H new ATOM 0 HG2 PRO A 51 85.324 9.653 3.834 1.00 0.00 H new ATOM 0 HG3 PRO A 51 84.260 10.912 4.430 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.438 9.164 6.131 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.830 9.784 6.450 1.00 0.00 H new ATOM 525 N PRO A 52 83.481 6.599 2.043 1.00 0.00 N ATOM 526 CA PRO A 52 84.149 5.730 1.075 1.00 0.00 C ATOM 527 C PRO A 52 85.653 5.952 1.069 1.00 0.00 C ATOM 528 O PRO A 52 86.138 6.934 0.509 1.00 0.00 O ATOM 529 CB PRO A 52 83.530 6.136 -0.276 1.00 0.00 C ATOM 530 CG PRO A 52 82.570 7.248 0.023 1.00 0.00 C ATOM 531 CD PRO A 52 82.246 7.156 1.487 1.00 0.00 C ATOM 0 HA PRO A 52 84.011 4.674 1.305 1.00 0.00 H new ATOM 0 HB2 PRO A 52 84.300 6.463 -0.975 1.00 0.00 H new ATOM 0 HB3 PRO A 52 83.017 5.293 -0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.012 8.215 -0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.667 7.153 -0.580 1.00 0.00 H new ATOM 0 HD2 PRO A 52 82.011 8.131 1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.388 6.511 1.674 1.00 0.00 H new ATOM 539 N GLU A 53 86.390 5.058 1.726 1.00 0.00 N ATOM 540 CA GLU A 53 87.811 5.207 1.812 1.00 0.00 C ATOM 541 C GLU A 53 88.542 3.855 1.914 1.00 0.00 C ATOM 542 O GLU A 53 88.585 3.080 0.959 1.00 0.00 O ATOM 543 CB GLU A 53 88.109 6.119 3.009 1.00 0.00 C ATOM 544 CG GLU A 53 89.570 6.208 3.387 1.00 0.00 C ATOM 545 CD GLU A 53 89.851 5.721 4.802 1.00 0.00 C ATOM 546 OE1 GLU A 53 88.879 5.524 5.562 1.00 0.00 O ATOM 547 OE2 GLU A 53 91.033 5.531 5.147 1.00 0.00 O ATOM 0 H GLU A 53 86.015 4.235 2.197 1.00 0.00 H new ATOM 0 HA GLU A 53 88.189 5.659 0.895 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.744 7.121 2.784 1.00 0.00 H new ATOM 0 HB3 GLU A 53 87.546 5.760 3.871 1.00 0.00 H new ATOM 0 HG2 GLU A 53 90.158 5.619 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 53 89.901 7.242 3.292 1.00 0.00 H new ATOM 554 N ILE A 54 89.112 3.600 3.079 1.00 0.00 N ATOM 555 CA ILE A 54 89.851 2.377 3.377 1.00 0.00 C ATOM 556 C ILE A 54 89.650 2.024 4.852 1.00 0.00 C ATOM 557 O ILE A 54 90.362 1.184 5.405 1.00 0.00 O ATOM 558 CB ILE A 54 91.386 2.500 3.106 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.793 3.904 2.621 1.00 0.00 C ATOM 560 CG2 ILE A 54 91.846 1.444 2.111 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.285 4.052 2.414 1.00 0.00 C ATOM 0 H ILE A 54 89.075 4.250 3.864 1.00 0.00 H new ATOM 0 HA ILE A 54 89.463 1.603 2.715 1.00 0.00 H new ATOM 0 HB ILE A 54 91.885 2.333 4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.279 4.121 1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.458 4.644 3.348 1.00 0.00 H new ATOM 0 HG21 ILE A 54 92.917 1.549 1.938 1.00 0.00 H new ATOM 0 HG22 ILE A 54 91.639 0.452 2.512 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.312 1.574 1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.506 5.063 2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.803 3.865 3.355 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.621 3.334 1.666 1.00 0.00 H new ATOM 573 N LEU A 55 88.701 2.719 5.494 1.00 0.00 N ATOM 574 CA LEU A 55 88.419 2.529 6.918 1.00 0.00 C ATOM 575 C LEU A 55 88.082 1.080 7.290 1.00 0.00 C ATOM 576 O LEU A 55 88.041 0.742 8.472 1.00 0.00 O ATOM 577 CB LEU A 55 87.274 3.456 7.341 1.00 0.00 C ATOM 578 CG LEU A 55 86.602 3.120 8.678 1.00 0.00 C ATOM 579 CD1 LEU A 55 87.568 3.340 9.829 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.344 3.954 8.867 1.00 0.00 C ATOM 0 H LEU A 55 88.114 3.421 5.044 1.00 0.00 H new ATOM 0 HA LEU A 55 89.334 2.778 7.455 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.658 4.475 7.395 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.514 3.443 6.560 1.00 0.00 H new ATOM 0 HG LEU A 55 86.317 2.068 8.666 1.00 0.00 H new ATOM 0 HD11 LEU A 55 87.074 3.097 10.770 1.00 0.00 H new ATOM 0 HD12 LEU A 55 88.440 2.698 9.700 1.00 0.00 H new ATOM 0 HD13 LEU A 55 87.884 4.383 9.844 1.00 0.00 H new ATOM 0 HD21 LEU A 55 84.880 3.702 9.821 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.604 5.012 8.858 1.00 0.00 H new ATOM 0 HD23 LEU A 55 84.644 3.746 8.057 1.00 0.00 H new ATOM 592 N ALA A 56 87.832 0.234 6.304 1.00 0.00 N ATOM 593 CA ALA A 56 87.490 -1.149 6.572 1.00 0.00 C ATOM 594 C ALA A 56 88.339 -2.118 5.758 1.00 0.00 C ATOM 595 O ALA A 56 87.813 -2.934 4.999 1.00 0.00 O ATOM 596 CB ALA A 56 86.011 -1.389 6.315 1.00 0.00 C ATOM 0 H ALA A 56 87.860 0.482 5.315 1.00 0.00 H new ATOM 0 HA ALA A 56 87.703 -1.339 7.624 1.00 0.00 H new ATOM 0 HB1 ALA A 56 85.771 -2.432 6.521 1.00 0.00 H new ATOM 0 HB2 ALA A 56 85.419 -0.745 6.966 1.00 0.00 H new ATOM 0 HB3 ALA A 56 85.781 -1.162 5.274 1.00 0.00 H new ATOM 602 N MET A 57 89.653 -2.038 5.933 1.00 0.00 N ATOM 603 CA MET A 57 90.569 -2.924 5.223 1.00 0.00 C ATOM 604 C MET A 57 92.016 -2.683 5.641 1.00 0.00 C ATOM 605 O MET A 57 92.476 -1.543 5.695 1.00 0.00 O ATOM 606 CB MET A 57 90.432 -2.743 3.714 1.00 0.00 C ATOM 607 CG MET A 57 90.952 -3.927 2.919 1.00 0.00 C ATOM 608 SD MET A 57 90.060 -5.450 3.281 1.00 0.00 S ATOM 609 CE MET A 57 88.384 -4.965 2.877 1.00 0.00 C ATOM 0 H MET A 57 90.107 -1.372 6.558 1.00 0.00 H new ATOM 0 HA MET A 57 90.302 -3.947 5.487 1.00 0.00 H new ATOM 0 HB2 MET A 57 89.382 -2.581 3.468 1.00 0.00 H new ATOM 0 HB3 MET A 57 90.972 -1.846 3.412 1.00 0.00 H new ATOM 0 HG2 MET A 57 90.872 -3.708 1.854 1.00 0.00 H new ATOM 0 HG3 MET A 57 92.010 -4.070 3.137 1.00 0.00 H new ATOM 0 HE1 MET A 57 87.787 -4.927 3.788 1.00 0.00 H new ATOM 0 HE2 MET A 57 88.393 -3.981 2.408 1.00 0.00 H new ATOM 0 HE3 MET A 57 87.951 -5.691 2.189 1.00 0.00 H new ATOM 619 N HIS A 58 92.729 -3.770 5.926 1.00 0.00 N ATOM 620 CA HIS A 58 94.128 -3.685 6.331 1.00 0.00 C ATOM 621 C HIS A 58 94.276 -2.912 7.636 1.00 0.00 C ATOM 622 O HIS A 58 93.597 -1.909 7.855 1.00 0.00 O ATOM 623 CB HIS A 58 94.957 -3.015 5.232 1.00 0.00 C ATOM 624 CG HIS A 58 96.305 -3.638 5.030 1.00 0.00 C ATOM 625 ND1 HIS A 58 96.758 -3.972 3.777 1.00 0.00 N ATOM 626 CD2 HIS A 58 97.250 -3.963 5.946 1.00 0.00 C ATOM 627 CE1 HIS A 58 97.961 -4.489 3.954 1.00 0.00 C ATOM 628 NE2 HIS A 58 98.302 -4.506 5.252 1.00 0.00 N ATOM 0 H HIS A 58 92.360 -4.720 5.884 1.00 0.00 H new ATOM 0 HA HIS A 58 94.494 -4.699 6.490 1.00 0.00 H new ATOM 0 HB2 HIS A 58 94.403 -3.057 4.294 1.00 0.00 H new ATOM 0 HB3 HIS A 58 95.087 -1.961 5.478 1.00 0.00 H new ATOM 0 HD2 HIS A 58 97.187 -3.822 7.015 1.00 0.00 H new ATOM 0 HE1 HIS A 58 98.590 -4.852 3.155 1.00 0.00 H new ATOM 0 HE2 HIS A 58 99.175 -4.855 5.647 1.00 0.00 H new ATOM 636 N GLU A 59 95.173 -3.380 8.499 1.00 0.00 N ATOM 637 CA GLU A 59 95.417 -2.727 9.782 1.00 0.00 C ATOM 638 C GLU A 59 95.599 -1.223 9.601 1.00 0.00 C ATOM 639 O GLU A 59 95.283 -0.436 10.494 1.00 0.00 O ATOM 640 CB GLU A 59 96.653 -3.325 10.456 1.00 0.00 C ATOM 641 CG GLU A 59 96.916 -2.769 11.846 1.00 0.00 C ATOM 642 CD GLU A 59 96.659 -3.788 12.939 1.00 0.00 C ATOM 643 OE1 GLU A 59 95.624 -4.484 12.873 1.00 0.00 O ATOM 644 OE2 GLU A 59 97.493 -3.889 13.865 1.00 0.00 O ATOM 0 H GLU A 59 95.743 -4.209 8.333 1.00 0.00 H new ATOM 0 HA GLU A 59 94.548 -2.896 10.418 1.00 0.00 H new ATOM 0 HB2 GLU A 59 96.533 -4.406 10.523 1.00 0.00 H new ATOM 0 HB3 GLU A 59 97.525 -3.139 9.828 1.00 0.00 H new ATOM 0 HG2 GLU A 59 97.950 -2.428 11.908 1.00 0.00 H new ATOM 0 HG3 GLU A 59 96.283 -1.897 12.011 1.00 0.00 H new ATOM 651 N ASN A 60 96.105 -0.831 8.435 1.00 0.00 N ATOM 652 CA ASN A 60 96.324 0.577 8.131 1.00 0.00 C ATOM 653 C ASN A 60 95.004 1.265 7.794 1.00 0.00 C ATOM 654 O ASN A 60 94.806 1.739 6.674 1.00 0.00 O ATOM 655 CB ASN A 60 97.304 0.722 6.963 1.00 0.00 C ATOM 656 CG ASN A 60 98.748 0.763 7.420 1.00 0.00 C ATOM 657 OD1 ASN A 60 99.302 -0.245 7.858 1.00 0.00 O ATOM 658 ND2 ASN A 60 99.366 1.934 7.319 1.00 0.00 N ATOM 0 H ASN A 60 96.371 -1.470 7.686 1.00 0.00 H new ATOM 0 HA ASN A 60 96.751 1.056 9.012 1.00 0.00 H new ATOM 0 HB2 ASN A 60 97.168 -0.111 6.273 1.00 0.00 H new ATOM 0 HB3 ASN A 60 97.075 1.634 6.411 1.00 0.00 H new ATOM 0 HD21 ASN A 60 100.339 2.024 7.611 1.00 0.00 H new ATOM 0 HD22 ASN A 60 98.867 2.744 6.950 1.00 0.00 H new ATOM 665 N VAL A 61 94.106 1.311 8.769 1.00 0.00 N ATOM 666 CA VAL A 61 92.804 1.937 8.581 1.00 0.00 C ATOM 667 C VAL A 61 92.748 3.298 9.259 1.00 0.00 C ATOM 668 O VAL A 61 93.546 3.589 10.150 1.00 0.00 O ATOM 669 CB VAL A 61 91.668 1.057 9.136 1.00 0.00 C ATOM 670 CG1 VAL A 61 91.328 -0.057 8.159 1.00 0.00 C ATOM 671 CG2 VAL A 61 92.044 0.486 10.497 1.00 0.00 C ATOM 0 H VAL A 61 94.256 0.922 9.700 1.00 0.00 H new ATOM 0 HA VAL A 61 92.667 2.059 7.507 1.00 0.00 H new ATOM 0 HB VAL A 61 90.783 1.681 9.263 1.00 0.00 H new ATOM 0 HG11 VAL A 61 90.524 -0.668 8.569 1.00 0.00 H new ATOM 0 HG12 VAL A 61 91.008 0.376 7.211 1.00 0.00 H new ATOM 0 HG13 VAL A 61 92.208 -0.679 7.996 1.00 0.00 H new ATOM 0 HG21 VAL A 61 91.228 -0.132 10.870 1.00 0.00 H new ATOM 0 HG22 VAL A 61 92.944 -0.121 10.401 1.00 0.00 H new ATOM 0 HG23 VAL A 61 92.230 1.302 11.195 1.00 0.00 H new ATOM 681 N LEU A 62 91.799 4.125 8.834 1.00 0.00 N ATOM 682 CA LEU A 62 91.634 5.459 9.402 1.00 0.00 C ATOM 683 C LEU A 62 92.829 6.349 9.072 1.00 0.00 C ATOM 684 O LEU A 62 92.705 7.321 8.326 1.00 0.00 O ATOM 685 CB LEU A 62 91.447 5.381 10.921 1.00 0.00 C ATOM 686 CG LEU A 62 90.349 4.420 11.392 1.00 0.00 C ATOM 687 CD1 LEU A 62 90.956 3.230 12.122 1.00 0.00 C ATOM 688 CD2 LEU A 62 89.349 5.140 12.284 1.00 0.00 C ATOM 0 H LEU A 62 91.132 3.895 8.098 1.00 0.00 H new ATOM 0 HA LEU A 62 90.742 5.899 8.957 1.00 0.00 H new ATOM 0 HB2 LEU A 62 92.392 5.078 11.373 1.00 0.00 H new ATOM 0 HB3 LEU A 62 91.220 6.379 11.295 1.00 0.00 H new ATOM 0 HG LEU A 62 89.819 4.051 10.514 1.00 0.00 H new ATOM 0 HD11 LEU A 62 90.161 2.559 12.449 1.00 0.00 H new ATOM 0 HD12 LEU A 62 91.629 2.696 11.451 1.00 0.00 H new ATOM 0 HD13 LEU A 62 91.514 3.582 12.990 1.00 0.00 H new ATOM 0 HD21 LEU A 62 88.579 4.439 12.607 1.00 0.00 H new ATOM 0 HD22 LEU A 62 89.863 5.541 13.157 1.00 0.00 H new ATOM 0 HD23 LEU A 62 88.887 5.956 11.728 1.00 0.00 H new ATOM 700 N LYS A 63 93.984 6.014 9.636 1.00 0.00 N ATOM 701 CA LYS A 63 95.201 6.784 9.404 1.00 0.00 C ATOM 702 C LYS A 63 96.302 5.899 8.827 1.00 0.00 C ATOM 703 O LYS A 63 97.093 6.402 8.001 1.00 0.00 O ATOM 704 CB LYS A 63 95.674 7.428 10.709 1.00 0.00 C ATOM 705 CG LYS A 63 95.880 8.930 10.605 1.00 0.00 C ATOM 706 CD LYS A 63 97.355 9.292 10.557 1.00 0.00 C ATOM 707 CE LYS A 63 97.631 10.607 11.267 1.00 0.00 C ATOM 708 NZ LYS A 63 99.082 10.795 11.545 1.00 0.00 N ATOM 709 OXT LYS A 63 96.367 4.711 9.208 1.00 0.00 O ATOM 0 H LYS A 63 94.103 5.214 10.257 1.00 0.00 H new ATOM 0 HA LYS A 63 94.977 7.568 8.681 1.00 0.00 H new ATOM 0 HB2 LYS A 63 94.943 7.223 11.492 1.00 0.00 H new ATOM 0 HB3 LYS A 63 96.610 6.962 11.017 1.00 0.00 H new ATOM 0 HG2 LYS A 63 95.384 9.304 9.710 1.00 0.00 H new ATOM 0 HG3 LYS A 63 95.412 9.422 11.458 1.00 0.00 H new ATOM 0 HD2 LYS A 63 97.941 8.498 11.020 1.00 0.00 H new ATOM 0 HD3 LYS A 63 97.679 9.363 9.519 1.00 0.00 H new ATOM 0 HE2 LYS A 63 97.269 11.433 10.655 1.00 0.00 H new ATOM 0 HE3 LYS A 63 97.075 10.637 12.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 99.228 11.703 12.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 99.423 10.021 12.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 99.610 10.792 10.649 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.371 1.455 -1.186 1.00 0.00 ZN