USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 489 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 26 CYS SG : rot -169:sc= -7.64! USER MOD Set 1.2: A 28 ASN : amide:sc= -15.5! C(o=-37!,f=-39!) USER MOD Set 1.3: A 29 CYS SG : rot 180:sc= -6.43! USER MOD Set 1.4: A 59 CYS SG : rot 69:sc= -7.12! USER MOD Set 2.1: A 4 TYR OH : rot -179:sc= 1.23 USER MOD Set 2.2: A 15 TYR OH : rot -15:sc= 1.02 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -170:sc= -1.26 USER MOD Single : A 10 THR OG1 : rot 180:sc=0.000346 USER MOD Single : A 13 GLN :FLIP amide:sc= -1.8 F(o=-6.3!,f=-1.8) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 16 ASN : amide:sc= -0.448 K(o=-0.45,f=-1.6!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -7.23! C(o=-8.4!,f=-7.2!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -156:sc= -0.963 (180deg=-1.85) USER MOD Single : A 39 GLN :FLIP amide:sc= -2.91! C(o=-6!,f=-2.9!) USER MOD Single : A 41 HIS :FLIP no HE2:sc= -3.06! C(o=-6.4!,f=-3.1!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -178:sc= -1.03 (180deg=-1.1) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -6.56! C(o=-6.6!,f=-8.2!) USER MOD Single : A 56 THR OG1 : rot -21:sc= -1.05 USER MOD Single : A 60 MET CE :methyl -154:sc= -0.118 (180deg=-1.25) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 53.995 -4.092 -10.935 1.00 2.20 N ATOM 29 CA SER A 3 52.582 -4.368 -11.316 1.00 2.14 C ATOM 30 C SER A 3 51.688 -3.289 -10.726 1.00 2.06 C ATOM 31 O SER A 3 50.821 -2.757 -11.390 1.00 2.37 O ATOM 32 CB SER A 3 52.147 -5.701 -10.716 1.00 2.93 C ATOM 33 OG SER A 3 50.925 -6.109 -11.315 1.00 3.02 O ATOM 0 HA SER A 3 52.503 -4.390 -12.403 1.00 2.14 H new ATOM 0 HB2 SER A 3 52.916 -6.456 -10.881 1.00 2.93 H new ATOM 0 HB3 SER A 3 52.022 -5.604 -9.638 1.00 2.93 H new ATOM 0 HG SER A 3 50.643 -6.966 -10.933 1.00 3.02 H new ATOM 39 N TYR A 4 51.899 -2.940 -9.488 1.00 1.78 N ATOM 40 CA TYR A 4 51.064 -1.875 -8.890 1.00 1.89 C ATOM 41 C TYR A 4 51.965 -0.996 -8.024 1.00 1.54 C ATOM 42 O TYR A 4 52.907 -1.473 -7.424 1.00 1.32 O ATOM 43 CB TYR A 4 49.942 -2.512 -8.069 1.00 2.08 C ATOM 44 CG TYR A 4 49.002 -1.435 -7.608 1.00 1.84 C ATOM 45 CD1 TYR A 4 48.007 -0.985 -8.477 1.00 2.21 C ATOM 46 CD2 TYR A 4 49.125 -0.878 -6.334 1.00 1.60 C ATOM 47 CE1 TYR A 4 47.130 0.020 -8.072 1.00 2.50 C ATOM 48 CE2 TYR A 4 48.250 0.130 -5.927 1.00 1.77 C ATOM 49 CZ TYR A 4 47.249 0.582 -6.796 1.00 2.32 C ATOM 50 OH TYR A 4 46.385 1.580 -6.394 1.00 2.85 O ATOM 0 H TYR A 4 52.606 -3.344 -8.874 1.00 1.78 H new ATOM 0 HA TYR A 4 50.601 -1.257 -9.660 1.00 1.89 H new ATOM 0 HB2 TYR A 4 49.407 -3.247 -8.670 1.00 2.08 H new ATOM 0 HB3 TYR A 4 50.357 -3.042 -7.212 1.00 2.08 H new ATOM 0 HD1 TYR A 4 47.916 -1.415 -9.463 1.00 2.21 H new ATOM 0 HD2 TYR A 4 49.897 -1.227 -5.664 1.00 1.60 H new ATOM 0 HE1 TYR A 4 46.358 0.365 -8.744 1.00 2.50 H new ATOM 0 HE2 TYR A 4 48.345 0.562 -4.942 1.00 1.77 H new ATOM 0 HH TYR A 4 46.617 1.868 -5.486 1.00 2.85 H new ATOM 60 N SER A 5 51.724 0.283 -7.970 1.00 1.61 N ATOM 61 CA SER A 5 52.615 1.149 -7.147 1.00 1.32 C ATOM 62 C SER A 5 51.845 2.303 -6.513 1.00 1.17 C ATOM 63 O SER A 5 50.811 2.724 -6.990 1.00 1.32 O ATOM 64 CB SER A 5 53.708 1.702 -8.046 1.00 1.57 C ATOM 65 OG SER A 5 53.131 2.554 -9.027 1.00 1.92 O ATOM 0 H SER A 5 50.962 0.761 -8.451 1.00 1.61 H new ATOM 0 HA SER A 5 53.040 0.551 -6.340 1.00 1.32 H new ATOM 0 HB2 SER A 5 54.436 2.255 -7.453 1.00 1.57 H new ATOM 0 HB3 SER A 5 54.244 0.885 -8.529 1.00 1.57 H new ATOM 0 HG SER A 5 53.837 2.912 -9.605 1.00 1.92 H new ATOM 71 N LEU A 6 52.373 2.829 -5.443 1.00 0.99 N ATOM 72 CA LEU A 6 51.725 3.977 -4.757 1.00 0.94 C ATOM 73 C LEU A 6 52.699 5.165 -4.877 1.00 0.98 C ATOM 74 O LEU A 6 53.820 5.095 -4.414 1.00 1.08 O ATOM 75 CB LEU A 6 51.528 3.532 -3.305 1.00 0.98 C ATOM 76 CG LEU A 6 50.704 4.524 -2.510 1.00 1.16 C ATOM 77 CD1 LEU A 6 49.257 4.496 -3.006 1.00 1.73 C ATOM 78 CD2 LEU A 6 50.746 4.083 -1.043 1.00 1.74 C ATOM 0 H LEU A 6 53.238 2.506 -5.010 1.00 0.99 H new ATOM 0 HA LEU A 6 50.764 4.276 -5.175 1.00 0.94 H new ATOM 0 HB2 LEU A 6 51.038 2.559 -3.288 1.00 0.98 H new ATOM 0 HB3 LEU A 6 52.501 3.407 -2.830 1.00 0.98 H new ATOM 0 HG LEU A 6 51.098 5.534 -2.624 1.00 1.16 H new ATOM 0 HD11 LEU A 6 48.663 5.209 -2.435 1.00 1.73 H new ATOM 0 HD12 LEU A 6 49.229 4.764 -4.062 1.00 1.73 H new ATOM 0 HD13 LEU A 6 48.847 3.495 -2.875 1.00 1.73 H new ATOM 0 HD21 LEU A 6 50.162 4.776 -0.438 1.00 1.74 H new ATOM 0 HD22 LEU A 6 50.328 3.080 -0.952 1.00 1.74 H new ATOM 0 HD23 LEU A 6 51.779 4.078 -0.694 1.00 1.74 H new ATOM 90 N TYR A 7 52.317 6.229 -5.540 1.00 1.12 N ATOM 91 CA TYR A 7 53.277 7.362 -5.723 1.00 1.30 C ATOM 92 C TYR A 7 53.607 8.101 -4.412 1.00 1.41 C ATOM 93 O TYR A 7 54.746 8.451 -4.182 1.00 1.76 O ATOM 94 CB TYR A 7 52.754 8.345 -6.768 1.00 1.43 C ATOM 95 CG TYR A 7 53.836 9.364 -7.056 1.00 2.38 C ATOM 96 CD1 TYR A 7 54.875 9.046 -7.950 1.00 3.10 C ATOM 97 CD2 TYR A 7 53.814 10.614 -6.432 1.00 2.91 C ATOM 98 CE1 TYR A 7 55.879 9.984 -8.214 1.00 4.10 C ATOM 99 CE2 TYR A 7 54.819 11.550 -6.698 1.00 3.92 C ATOM 100 CZ TYR A 7 55.851 11.235 -7.590 1.00 4.45 C ATOM 101 OH TYR A 7 56.841 12.161 -7.852 1.00 5.51 O ATOM 0 H TYR A 7 51.396 6.362 -5.957 1.00 1.12 H new ATOM 0 HA TYR A 7 54.209 6.919 -6.073 1.00 1.30 H new ATOM 0 HB2 TYR A 7 52.479 7.816 -7.681 1.00 1.43 H new ATOM 0 HB3 TYR A 7 51.854 8.841 -6.404 1.00 1.43 H new ATOM 0 HD1 TYR A 7 54.897 8.080 -8.432 1.00 3.10 H new ATOM 0 HD2 TYR A 7 53.019 10.858 -5.743 1.00 2.91 H new ATOM 0 HE1 TYR A 7 56.677 9.742 -8.901 1.00 4.10 H new ATOM 0 HE2 TYR A 7 54.799 12.516 -6.215 1.00 3.92 H new ATOM 0 HH TYR A 7 56.670 12.977 -7.337 1.00 5.51 H new ATOM 111 N GLY A 8 52.644 8.375 -3.557 1.00 1.34 N ATOM 112 CA GLY A 8 52.978 9.124 -2.303 1.00 1.60 C ATOM 113 C GLY A 8 52.211 10.457 -2.279 1.00 1.56 C ATOM 114 O GLY A 8 52.756 11.494 -1.955 1.00 1.60 O ATOM 0 H GLY A 8 51.663 8.118 -3.671 1.00 1.34 H new ATOM 0 HA2 GLY A 8 52.716 8.526 -1.430 1.00 1.60 H new ATOM 0 HA3 GLY A 8 54.051 9.309 -2.253 1.00 1.60 H new ATOM 118 N THR A 9 50.952 10.429 -2.628 1.00 1.92 N ATOM 119 CA THR A 9 50.125 11.674 -2.642 1.00 2.21 C ATOM 120 C THR A 9 48.911 11.504 -1.720 1.00 1.83 C ATOM 121 O THR A 9 48.613 10.427 -1.255 1.00 1.99 O ATOM 122 CB THR A 9 49.644 11.959 -4.066 1.00 2.96 C ATOM 123 OG1 THR A 9 48.651 11.012 -4.430 1.00 3.33 O ATOM 124 CG2 THR A 9 50.822 11.867 -5.031 1.00 3.88 C ATOM 0 H THR A 9 50.454 9.584 -2.908 1.00 1.92 H new ATOM 0 HA THR A 9 50.733 12.507 -2.290 1.00 2.21 H new ATOM 0 HB THR A 9 49.219 12.962 -4.112 1.00 2.96 H new ATOM 0 HG1 THR A 9 48.457 11.093 -5.387 1.00 3.33 H new ATOM 0 HG21 THR A 9 50.478 12.070 -6.045 1.00 3.88 H new ATOM 0 HG22 THR A 9 51.580 12.599 -4.751 1.00 3.88 H new ATOM 0 HG23 THR A 9 51.251 10.866 -4.987 1.00 3.88 H new ATOM 132 N THR A 10 48.197 12.557 -1.462 1.00 1.84 N ATOM 133 CA THR A 10 47.010 12.444 -0.571 1.00 1.81 C ATOM 134 C THR A 10 46.304 11.120 -0.867 1.00 1.49 C ATOM 135 O THR A 10 45.618 10.567 -0.031 1.00 2.12 O ATOM 136 CB THR A 10 46.055 13.610 -0.839 1.00 2.52 C ATOM 137 OG1 THR A 10 46.761 14.835 -0.709 1.00 3.25 O ATOM 138 CG2 THR A 10 44.904 13.572 0.168 1.00 2.83 C ATOM 0 H THR A 10 48.381 13.491 -1.827 1.00 1.84 H new ATOM 0 HA THR A 10 47.321 12.474 0.473 1.00 1.81 H new ATOM 0 HB THR A 10 45.653 13.527 -1.849 1.00 2.52 H new ATOM 0 HG1 THR A 10 46.152 15.583 -0.882 1.00 3.25 H new ATOM 0 HG21 THR A 10 44.225 14.403 -0.024 1.00 2.83 H new ATOM 0 HG22 THR A 10 44.363 12.631 0.067 1.00 2.83 H new ATOM 0 HG23 THR A 10 45.302 13.655 1.179 1.00 2.83 H new ATOM 146 N LEU A 11 46.462 10.613 -2.055 1.00 1.04 N ATOM 147 CA LEU A 11 45.800 9.331 -2.420 1.00 1.34 C ATOM 148 C LEU A 11 46.175 8.220 -1.422 1.00 1.22 C ATOM 149 O LEU A 11 45.365 7.368 -1.114 1.00 1.32 O ATOM 150 CB LEU A 11 46.237 8.927 -3.821 1.00 1.96 C ATOM 151 CG LEU A 11 45.885 10.041 -4.807 1.00 2.55 C ATOM 152 CD1 LEU A 11 46.217 9.589 -6.231 1.00 3.16 C ATOM 153 CD2 LEU A 11 44.390 10.352 -4.709 1.00 3.40 C ATOM 0 H LEU A 11 47.025 11.034 -2.794 1.00 1.04 H new ATOM 0 HA LEU A 11 44.719 9.470 -2.390 1.00 1.34 H new ATOM 0 HB2 LEU A 11 47.310 8.738 -3.838 1.00 1.96 H new ATOM 0 HB3 LEU A 11 45.745 7.999 -4.113 1.00 1.96 H new ATOM 0 HG LEU A 11 46.462 10.934 -4.566 1.00 2.55 H new ATOM 0 HD11 LEU A 11 45.966 10.384 -6.933 1.00 3.16 H new ATOM 0 HD12 LEU A 11 47.281 9.365 -6.303 1.00 3.16 H new ATOM 0 HD13 LEU A 11 45.641 8.696 -6.473 1.00 3.16 H new ATOM 0 HD21 LEU A 11 44.137 11.146 -5.411 1.00 3.40 H new ATOM 0 HD22 LEU A 11 43.816 9.458 -4.950 1.00 3.40 H new ATOM 0 HD23 LEU A 11 44.151 10.674 -3.695 1.00 3.40 H new ATOM 165 N GLU A 12 47.374 8.220 -0.898 1.00 1.29 N ATOM 166 CA GLU A 12 47.745 7.158 0.092 1.00 1.43 C ATOM 167 C GLU A 12 46.813 7.264 1.287 1.00 1.25 C ATOM 168 O GLU A 12 46.591 6.315 2.015 1.00 1.35 O ATOM 169 CB GLU A 12 49.195 7.297 0.564 1.00 1.83 C ATOM 170 CG GLU A 12 50.122 7.044 -0.615 1.00 2.39 C ATOM 171 CD GLU A 12 50.331 8.330 -1.393 1.00 2.95 C ATOM 172 OE1 GLU A 12 50.299 9.373 -0.770 1.00 3.44 O ATOM 173 OE2 GLU A 12 50.598 8.241 -2.580 1.00 3.41 O ATOM 0 H GLU A 12 48.106 8.899 -1.108 1.00 1.29 H new ATOM 0 HA GLU A 12 47.649 6.187 -0.393 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.365 8.294 0.971 1.00 1.83 H new ATOM 0 HB3 GLU A 12 49.401 6.587 1.365 1.00 1.83 H new ATOM 0 HG2 GLU A 12 51.080 6.663 -0.260 1.00 2.39 H new ATOM 0 HG3 GLU A 12 49.697 6.280 -1.266 1.00 2.39 H new ATOM 180 N GLN A 13 46.287 8.427 1.500 1.00 1.20 N ATOM 181 CA GLN A 13 45.381 8.650 2.651 1.00 1.39 C ATOM 182 C GLN A 13 44.340 7.526 2.726 1.00 1.34 C ATOM 183 O GLN A 13 44.035 7.034 3.795 1.00 1.55 O ATOM 184 CB GLN A 13 44.670 9.968 2.370 1.00 1.50 C ATOM 185 CG GLN A 13 43.817 10.417 3.547 1.00 2.12 C ATOM 186 CD GLN A 13 43.027 11.637 3.082 1.00 2.73 C ATOM 187 OE1 GLN A 13 43.251 12.095 1.877 1.00 3.27 O flip ATOM 188 NE2 GLN A 13 42.199 12.162 3.800 1.00 3.09 N flip ATOM 0 H GLN A 13 46.448 9.248 0.916 1.00 1.20 H new ATOM 0 HA GLN A 13 45.931 8.669 3.592 1.00 1.39 H new ATOM 0 HB2 GLN A 13 45.408 10.737 2.143 1.00 1.50 H new ATOM 0 HB3 GLN A 13 44.041 9.859 1.487 1.00 1.50 H new ATOM 0 HG2 GLN A 13 43.145 9.619 3.863 1.00 2.12 H new ATOM 0 HG3 GLN A 13 44.442 10.666 4.404 1.00 2.12 H new ATOM 0 HE21 GLN A 13 42.032 11.797 4.738 1.00 3.09 H new ATOM 0 HE22 GLN A 13 41.671 12.968 3.465 1.00 3.09 H new ATOM 197 N GLN A 14 43.807 7.088 1.616 1.00 1.19 N ATOM 198 CA GLN A 14 42.816 5.975 1.682 1.00 1.32 C ATOM 199 C GLN A 14 43.501 4.730 2.244 1.00 1.27 C ATOM 200 O GLN A 14 42.946 3.991 3.034 1.00 1.40 O ATOM 201 CB GLN A 14 42.300 5.670 0.279 1.00 1.43 C ATOM 202 CG GLN A 14 41.544 6.884 -0.246 1.00 2.00 C ATOM 203 CD GLN A 14 41.047 6.603 -1.664 1.00 2.08 C ATOM 204 OE1 GLN A 14 41.487 5.667 -2.302 1.00 2.47 O ATOM 205 NE2 GLN A 14 40.143 7.382 -2.190 1.00 2.41 N ATOM 0 H GLN A 14 44.010 7.445 0.682 1.00 1.19 H new ATOM 0 HA GLN A 14 41.983 6.264 2.323 1.00 1.32 H new ATOM 0 HB2 GLN A 14 43.131 5.429 -0.384 1.00 1.43 H new ATOM 0 HB3 GLN A 14 41.645 4.799 0.300 1.00 1.43 H new ATOM 0 HG2 GLN A 14 40.702 7.111 0.407 1.00 2.00 H new ATOM 0 HG3 GLN A 14 42.194 7.759 -0.244 1.00 2.00 H new ATOM 0 HE21 GLN A 14 39.773 8.168 -1.655 1.00 2.41 H new ATOM 0 HE22 GLN A 14 39.806 7.205 -3.136 1.00 2.41 H new ATOM 214 N TYR A 15 44.719 4.515 1.839 1.00 1.24 N ATOM 215 CA TYR A 15 45.499 3.346 2.325 1.00 1.27 C ATOM 216 C TYR A 15 45.809 3.487 3.814 1.00 1.26 C ATOM 217 O TYR A 15 45.976 2.512 4.516 1.00 1.31 O ATOM 218 CB TYR A 15 46.822 3.284 1.552 1.00 1.44 C ATOM 219 CG TYR A 15 46.565 2.966 0.097 1.00 1.67 C ATOM 220 CD1 TYR A 15 46.056 3.945 -0.763 1.00 2.06 C ATOM 221 CD2 TYR A 15 46.867 1.692 -0.395 1.00 1.90 C ATOM 222 CE1 TYR A 15 45.843 3.645 -2.115 1.00 2.42 C ATOM 223 CE2 TYR A 15 46.654 1.390 -1.742 1.00 2.17 C ATOM 224 CZ TYR A 15 46.140 2.366 -2.605 1.00 2.33 C ATOM 225 OH TYR A 15 45.931 2.070 -3.936 1.00 2.73 O ATOM 0 H TYR A 15 45.216 5.112 1.178 1.00 1.24 H new ATOM 0 HA TYR A 15 44.914 2.440 2.169 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.345 4.237 1.636 1.00 1.44 H new ATOM 0 HB3 TYR A 15 47.471 2.524 1.988 1.00 1.44 H new ATOM 0 HD1 TYR A 15 45.828 4.931 -0.385 1.00 2.06 H new ATOM 0 HD2 TYR A 15 47.266 0.939 0.269 1.00 1.90 H new ATOM 0 HE1 TYR A 15 45.450 4.400 -2.780 1.00 2.42 H new ATOM 0 HE2 TYR A 15 46.886 0.404 -2.118 1.00 2.17 H new ATOM 0 HH TYR A 15 45.361 2.758 -4.339 1.00 2.73 H new ATOM 235 N ASN A 16 45.950 4.695 4.282 1.00 1.33 N ATOM 236 CA ASN A 16 46.338 4.908 5.709 1.00 1.57 C ATOM 237 C ASN A 16 45.404 4.197 6.695 1.00 1.70 C ATOM 238 O ASN A 16 45.858 3.654 7.683 1.00 1.98 O ATOM 239 CB ASN A 16 46.321 6.407 6.009 1.00 1.71 C ATOM 240 CG ASN A 16 46.993 6.661 7.359 1.00 2.09 C ATOM 241 OD1 ASN A 16 47.414 5.736 8.026 1.00 2.49 O ATOM 242 ND2 ASN A 16 47.110 7.885 7.795 1.00 2.39 N ATOM 0 H ASN A 16 45.814 5.548 3.739 1.00 1.33 H new ATOM 0 HA ASN A 16 47.334 4.485 5.840 1.00 1.57 H new ATOM 0 HB2 ASN A 16 46.842 6.953 5.222 1.00 1.71 H new ATOM 0 HB3 ASN A 16 45.295 6.774 6.026 1.00 1.71 H new ATOM 0 HD21 ASN A 16 47.555 8.065 8.695 1.00 2.39 H new ATOM 0 HD22 ASN A 16 46.757 8.662 7.236 1.00 2.39 H new ATOM 249 N LYS A 17 44.120 4.192 6.478 1.00 1.65 N ATOM 250 CA LYS A 17 43.240 3.507 7.471 1.00 1.91 C ATOM 251 C LYS A 17 43.494 1.988 7.467 1.00 1.91 C ATOM 252 O LYS A 17 43.892 1.429 8.469 1.00 2.07 O ATOM 253 CB LYS A 17 41.753 3.815 7.224 1.00 2.06 C ATOM 254 CG LYS A 17 41.575 4.718 5.995 1.00 2.31 C ATOM 255 CD LYS A 17 40.147 4.568 5.465 1.00 2.88 C ATOM 256 CE LYS A 17 39.931 5.525 4.293 1.00 3.41 C ATOM 257 NZ LYS A 17 39.665 4.740 3.054 1.00 4.14 N ATOM 0 H LYS A 17 43.649 4.619 5.680 1.00 1.65 H new ATOM 0 HA LYS A 17 43.493 3.897 8.457 1.00 1.91 H new ATOM 0 HB2 LYS A 17 41.204 2.884 7.078 1.00 2.06 H new ATOM 0 HB3 LYS A 17 41.328 4.302 8.102 1.00 2.06 H new ATOM 0 HG2 LYS A 17 41.770 5.757 6.261 1.00 2.31 H new ATOM 0 HG3 LYS A 17 42.293 4.446 5.222 1.00 2.31 H new ATOM 0 HD2 LYS A 17 39.973 3.541 5.145 1.00 2.88 H new ATOM 0 HD3 LYS A 17 39.430 4.781 6.258 1.00 2.88 H new ATOM 0 HE2 LYS A 17 39.093 6.190 4.502 1.00 3.41 H new ATOM 0 HE3 LYS A 17 40.811 6.154 4.156 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 39.518 5.390 2.256 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 40.478 4.123 2.853 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 38.814 4.158 3.188 1.00 4.14 H new ATOM 271 N PRO A 18 43.271 1.318 6.359 1.00 1.84 N ATOM 272 CA PRO A 18 43.482 -0.154 6.245 1.00 1.88 C ATOM 273 C PRO A 18 44.917 -0.537 5.871 1.00 1.58 C ATOM 274 O PRO A 18 45.186 -1.675 5.547 1.00 1.56 O ATOM 275 CB PRO A 18 42.541 -0.538 5.113 1.00 2.12 C ATOM 276 CG PRO A 18 42.574 0.634 4.193 1.00 2.10 C ATOM 277 CD PRO A 18 42.791 1.868 5.073 1.00 1.89 C ATOM 0 HA PRO A 18 43.298 -0.658 7.194 1.00 1.88 H new ATOM 0 HB2 PRO A 18 42.873 -1.447 4.611 1.00 2.12 H new ATOM 0 HB3 PRO A 18 41.532 -0.727 5.481 1.00 2.12 H new ATOM 0 HG2 PRO A 18 43.377 0.532 3.463 1.00 2.10 H new ATOM 0 HG3 PRO A 18 41.642 0.715 3.633 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.521 2.547 4.633 1.00 1.89 H new ATOM 0 HD3 PRO A 18 41.868 2.433 5.201 1.00 1.89 H new ATOM 285 N LEU A 19 45.836 0.390 5.846 1.00 1.43 N ATOM 286 CA LEU A 19 47.206 0.012 5.401 1.00 1.25 C ATOM 287 C LEU A 19 47.645 -1.276 6.091 1.00 1.32 C ATOM 288 O LEU A 19 48.083 -2.202 5.438 1.00 1.27 O ATOM 289 CB LEU A 19 48.199 1.116 5.763 1.00 1.40 C ATOM 290 CG LEU A 19 49.575 0.739 5.224 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.593 0.900 3.703 1.00 1.79 C ATOM 292 CD2 LEU A 19 50.627 1.649 5.849 1.00 1.62 C ATOM 0 H LEU A 19 45.703 1.367 6.107 1.00 1.43 H new ATOM 0 HA LEU A 19 47.187 -0.132 4.321 1.00 1.25 H new ATOM 0 HB2 LEU A 19 47.876 2.067 5.340 1.00 1.40 H new ATOM 0 HB3 LEU A 19 48.240 1.246 6.844 1.00 1.40 H new ATOM 0 HG LEU A 19 49.794 -0.298 5.477 1.00 1.32 H new ATOM 0 HD11 LEU A 19 50.577 0.630 3.320 1.00 1.79 H new ATOM 0 HD12 LEU A 19 48.840 0.249 3.259 1.00 1.79 H new ATOM 0 HD13 LEU A 19 49.375 1.936 3.444 1.00 1.79 H new ATOM 0 HD21 LEU A 19 51.612 1.383 5.466 1.00 1.62 H new ATOM 0 HD22 LEU A 19 50.408 2.686 5.596 1.00 1.62 H new ATOM 0 HD23 LEU A 19 50.614 1.529 6.932 1.00 1.62 H new ATOM 304 N SER A 20 47.508 -1.387 7.380 1.00 1.56 N ATOM 305 CA SER A 20 47.900 -2.671 8.011 1.00 1.73 C ATOM 306 C SER A 20 47.001 -3.758 7.428 1.00 1.83 C ATOM 307 O SER A 20 47.423 -4.859 7.133 1.00 2.08 O ATOM 308 CB SER A 20 47.700 -2.593 9.526 1.00 2.27 C ATOM 309 OG SER A 20 48.411 -1.473 10.037 1.00 2.30 O ATOM 0 H SER A 20 47.152 -0.666 8.008 1.00 1.56 H new ATOM 0 HA SER A 20 48.950 -2.889 7.816 1.00 1.73 H new ATOM 0 HB2 SER A 20 46.639 -2.502 9.760 1.00 2.27 H new ATOM 0 HB3 SER A 20 48.054 -3.509 9.999 1.00 2.27 H new ATOM 0 HG SER A 20 48.283 -1.419 11.007 1.00 2.30 H new ATOM 315 N ASP A 21 45.750 -3.423 7.261 1.00 1.81 N ATOM 316 CA ASP A 21 44.757 -4.376 6.694 1.00 2.15 C ATOM 317 C ASP A 21 45.089 -4.760 5.245 1.00 2.03 C ATOM 318 O ASP A 21 44.865 -5.879 4.829 1.00 2.38 O ATOM 319 CB ASP A 21 43.374 -3.719 6.739 1.00 2.61 C ATOM 320 CG ASP A 21 42.939 -3.548 8.197 1.00 2.82 C ATOM 321 OD1 ASP A 21 43.576 -4.133 9.057 1.00 3.21 O ATOM 322 OD2 ASP A 21 41.975 -2.837 8.428 1.00 3.16 O ATOM 0 H ASP A 21 45.368 -2.508 7.500 1.00 1.81 H new ATOM 0 HA ASP A 21 44.779 -5.289 7.289 1.00 2.15 H new ATOM 0 HB2 ASP A 21 43.403 -2.750 6.241 1.00 2.61 H new ATOM 0 HB3 ASP A 21 42.650 -4.332 6.202 1.00 2.61 H new ATOM 327 N LEU A 22 45.564 -3.832 4.453 1.00 1.80 N ATOM 328 CA LEU A 22 45.830 -4.158 3.018 1.00 1.92 C ATOM 329 C LEU A 22 46.846 -5.292 2.851 1.00 1.93 C ATOM 330 O LEU A 22 46.652 -6.145 2.016 1.00 2.59 O ATOM 331 CB LEU A 22 46.374 -2.915 2.305 1.00 2.04 C ATOM 332 CG LEU A 22 45.370 -1.767 2.392 1.00 1.87 C ATOM 333 CD1 LEU A 22 45.893 -0.586 1.576 1.00 1.73 C ATOM 334 CD2 LEU A 22 44.022 -2.218 1.826 1.00 2.02 C ATOM 0 H LEU A 22 45.777 -2.874 4.733 1.00 1.80 H new ATOM 0 HA LEU A 22 44.884 -4.483 2.584 1.00 1.92 H new ATOM 0 HB2 LEU A 22 47.320 -2.614 2.756 1.00 2.04 H new ATOM 0 HB3 LEU A 22 46.579 -3.148 1.260 1.00 2.04 H new ATOM 0 HG LEU A 22 45.242 -1.471 3.433 1.00 1.87 H new ATOM 0 HD11 LEU A 22 45.182 0.238 1.632 1.00 1.73 H new ATOM 0 HD12 LEU A 22 46.854 -0.264 1.976 1.00 1.73 H new ATOM 0 HD13 LEU A 22 46.016 -0.888 0.536 1.00 1.73 H new ATOM 0 HD21 LEU A 22 43.308 -1.397 1.889 1.00 2.02 H new ATOM 0 HD22 LEU A 22 44.145 -2.512 0.784 1.00 2.02 H new ATOM 0 HD23 LEU A 22 43.651 -3.067 2.401 1.00 2.02 H new ATOM 346 N LEU A 23 47.915 -5.302 3.623 1.00 1.72 N ATOM 347 CA LEU A 23 48.977 -6.378 3.507 1.00 2.09 C ATOM 348 C LEU A 23 50.374 -5.736 3.403 1.00 1.62 C ATOM 349 O LEU A 23 50.864 -5.500 2.316 1.00 2.03 O ATOM 350 CB LEU A 23 48.778 -7.285 2.268 1.00 2.90 C ATOM 351 CG LEU A 23 49.041 -6.560 0.908 1.00 3.21 C ATOM 352 CD1 LEU A 23 48.168 -7.180 -0.176 1.00 3.38 C ATOM 353 CD2 LEU A 23 48.719 -5.057 0.910 1.00 3.57 C ATOM 0 H LEU A 23 48.104 -4.602 4.340 1.00 1.72 H new ATOM 0 HA LEU A 23 48.889 -6.991 4.404 1.00 2.09 H new ATOM 0 HB2 LEU A 23 49.445 -8.143 2.347 1.00 2.90 H new ATOM 0 HB3 LEU A 23 47.759 -7.672 2.272 1.00 2.90 H new ATOM 0 HG LEU A 23 50.109 -6.680 0.728 1.00 3.21 H new ATOM 0 HD11 LEU A 23 48.351 -6.675 -1.124 1.00 3.38 H new ATOM 0 HD12 LEU A 23 48.409 -8.238 -0.276 1.00 3.38 H new ATOM 0 HD13 LEU A 23 47.118 -7.071 0.096 1.00 3.38 H new ATOM 0 HD21 LEU A 23 48.932 -4.638 -0.074 1.00 3.57 H new ATOM 0 HD22 LEU A 23 47.665 -4.911 1.146 1.00 3.57 H new ATOM 0 HD23 LEU A 23 49.332 -4.555 1.659 1.00 3.57 H new ATOM 365 N ILE A 24 51.033 -5.449 4.500 1.00 1.27 N ATOM 366 CA ILE A 24 52.388 -4.815 4.384 1.00 1.12 C ATOM 367 C ILE A 24 53.518 -5.695 4.940 1.00 1.05 C ATOM 368 O ILE A 24 53.526 -6.071 6.096 1.00 1.29 O ATOM 369 CB ILE A 24 52.395 -3.502 5.166 1.00 1.36 C ATOM 370 CG1 ILE A 24 51.277 -2.584 4.673 1.00 1.36 C ATOM 371 CG2 ILE A 24 53.746 -2.810 4.991 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.312 -2.501 3.145 1.00 1.37 C ATOM 0 H ILE A 24 50.703 -5.620 5.450 1.00 1.27 H new ATOM 0 HA ILE A 24 52.570 -4.663 3.320 1.00 1.12 H new ATOM 0 HB ILE A 24 52.230 -3.718 6.222 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.310 -2.963 5.004 1.00 1.36 H new ATOM 0 HG13 ILE A 24 51.394 -1.589 5.103 1.00 1.36 H new ATOM 0 HG21 ILE A 24 53.750 -1.874 5.549 1.00 2.16 H new ATOM 0 HG22 ILE A 24 54.538 -3.459 5.365 1.00 2.16 H new ATOM 0 HG23 ILE A 24 53.915 -2.603 3.934 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.513 -1.846 2.798 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.274 -2.102 2.824 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.173 -3.497 2.723 1.00 1.37 H new ATOM 384 N ARG A 25 54.514 -5.943 4.125 1.00 1.19 N ATOM 385 CA ARG A 25 55.717 -6.706 4.575 1.00 1.26 C ATOM 386 C ARG A 25 56.958 -6.204 3.832 1.00 1.30 C ATOM 387 O ARG A 25 56.882 -5.714 2.724 1.00 1.49 O ATOM 388 CB ARG A 25 55.579 -8.211 4.339 1.00 1.48 C ATOM 389 CG ARG A 25 54.509 -8.806 5.253 1.00 1.66 C ATOM 390 CD ARG A 25 54.507 -10.325 5.075 1.00 2.58 C ATOM 391 NE ARG A 25 53.293 -10.906 5.718 1.00 3.01 N ATOM 392 CZ ARG A 25 53.328 -11.279 6.969 1.00 3.85 C ATOM 393 NH1 ARG A 25 54.426 -11.143 7.661 1.00 4.11 N ATOM 394 NH2 ARG A 25 52.265 -11.787 7.528 1.00 4.65 N ATOM 0 H ARG A 25 54.543 -5.643 3.151 1.00 1.19 H new ATOM 0 HA ARG A 25 55.814 -6.540 5.648 1.00 1.26 H new ATOM 0 HB2 ARG A 25 55.319 -8.398 3.297 1.00 1.48 H new ATOM 0 HB3 ARG A 25 56.535 -8.702 4.522 1.00 1.48 H new ATOM 0 HG2 ARG A 25 54.712 -8.547 6.292 1.00 1.66 H new ATOM 0 HG3 ARG A 25 53.530 -8.395 5.007 1.00 1.66 H new ATOM 0 HD2 ARG A 25 54.524 -10.576 4.015 1.00 2.58 H new ATOM 0 HD3 ARG A 25 55.406 -10.754 5.519 1.00 2.58 H new ATOM 0 HE ARG A 25 52.433 -11.012 5.179 1.00 3.01 H new ATOM 0 HH11 ARG A 25 55.258 -10.745 7.225 1.00 4.11 H new ATOM 0 HH12 ARG A 25 54.452 -11.435 8.638 1.00 4.11 H new ATOM 0 HH21 ARG A 25 51.406 -11.893 6.988 1.00 4.65 H new ATOM 0 HH22 ARG A 25 52.292 -12.078 8.505 1.00 4.65 H new ATOM 408 N CYS A 26 58.101 -6.376 4.428 1.00 1.31 N ATOM 409 CA CYS A 26 59.385 -5.974 3.791 1.00 1.41 C ATOM 410 C CYS A 26 59.776 -7.035 2.792 1.00 1.57 C ATOM 411 O CYS A 26 59.451 -8.175 2.972 1.00 2.11 O ATOM 412 CB CYS A 26 60.439 -6.009 4.872 1.00 1.57 C ATOM 413 SG CYS A 26 60.921 -4.363 5.390 1.00 1.89 S ATOM 0 H CYS A 26 58.203 -6.789 5.355 1.00 1.31 H new ATOM 0 HA CYS A 26 59.292 -4.996 3.318 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.060 -6.563 5.731 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.315 -6.546 4.508 1.00 1.57 H new ATOM 0 HG CYS A 26 61.975 -4.438 6.147 1.00 1.89 H new ATOM 418 N ILE A 27 60.513 -6.706 1.782 1.00 1.45 N ATOM 419 CA ILE A 27 60.949 -7.786 0.877 1.00 1.64 C ATOM 420 C ILE A 27 61.830 -8.727 1.695 1.00 1.67 C ATOM 421 O ILE A 27 61.921 -9.911 1.436 1.00 1.95 O ATOM 422 CB ILE A 27 61.741 -7.219 -0.297 1.00 1.67 C ATOM 423 CG1 ILE A 27 61.887 -8.315 -1.344 1.00 1.81 C ATOM 424 CG2 ILE A 27 63.126 -6.774 0.176 1.00 2.00 C ATOM 425 CD1 ILE A 27 62.177 -7.688 -2.708 1.00 2.10 C ATOM 0 H ILE A 27 60.825 -5.764 1.547 1.00 1.45 H new ATOM 0 HA ILE A 27 60.086 -8.311 0.468 1.00 1.64 H new ATOM 0 HB ILE A 27 61.222 -6.358 -0.718 1.00 1.67 H new ATOM 0 HG12 ILE A 27 62.694 -8.993 -1.065 1.00 1.81 H new ATOM 0 HG13 ILE A 27 60.974 -8.909 -1.392 1.00 1.81 H new ATOM 0 HG21 ILE A 27 63.686 -6.370 -0.667 1.00 2.00 H new ATOM 0 HG22 ILE A 27 63.019 -6.006 0.942 1.00 2.00 H new ATOM 0 HG23 ILE A 27 63.661 -7.628 0.591 1.00 2.00 H new ATOM 0 HD11 ILE A 27 62.281 -8.475 -3.455 1.00 2.10 H new ATOM 0 HD12 ILE A 27 61.355 -7.028 -2.987 1.00 2.10 H new ATOM 0 HD13 ILE A 27 63.102 -7.113 -2.655 1.00 2.10 H new ATOM 437 N ASN A 28 62.482 -8.185 2.695 1.00 1.47 N ATOM 438 CA ASN A 28 63.368 -9.005 3.565 1.00 1.57 C ATOM 439 C ASN A 28 62.717 -9.171 4.944 1.00 1.50 C ATOM 440 O ASN A 28 62.434 -10.267 5.387 1.00 1.65 O ATOM 441 CB ASN A 28 64.738 -8.309 3.706 1.00 1.59 C ATOM 442 CG ASN A 28 64.936 -7.769 5.130 1.00 1.79 C ATOM 443 OD1 ASN A 28 64.746 -8.481 6.096 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.322 -6.537 5.302 1.00 1.54 N ATOM 0 H ASN A 28 62.434 -7.197 2.944 1.00 1.47 H new ATOM 0 HA ASN A 28 63.513 -9.989 3.119 1.00 1.57 H new ATOM 0 HB2 ASN A 28 65.534 -9.014 3.466 1.00 1.59 H new ATOM 0 HB3 ASN A 28 64.810 -7.491 2.989 1.00 1.59 H new ATOM 0 HD21 ASN A 28 65.464 -6.174 6.245 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.483 -5.935 4.494 1.00 1.54 H new ATOM 451 N CYS A 29 62.513 -8.076 5.634 1.00 1.37 N ATOM 452 CA CYS A 29 61.919 -8.144 7.004 1.00 1.40 C ATOM 453 C CYS A 29 60.429 -8.496 6.918 1.00 1.47 C ATOM 454 O CYS A 29 59.562 -7.732 7.293 1.00 1.58 O ATOM 455 CB CYS A 29 62.107 -6.797 7.720 1.00 1.36 C ATOM 456 SG CYS A 29 63.669 -6.028 7.207 1.00 1.22 S ATOM 0 H CYS A 29 62.733 -7.136 5.306 1.00 1.37 H new ATOM 0 HA CYS A 29 62.427 -8.922 7.574 1.00 1.40 H new ATOM 0 HB2 CYS A 29 61.273 -6.134 7.488 1.00 1.36 H new ATOM 0 HB3 CYS A 29 62.104 -6.947 8.800 1.00 1.36 H new ATOM 0 HG CYS A 29 63.814 -4.890 7.819 1.00 1.22 H new ATOM 461 N GLN A 30 60.144 -9.649 6.414 1.00 1.57 N ATOM 462 CA GLN A 30 58.729 -10.088 6.241 1.00 1.73 C ATOM 463 C GLN A 30 57.955 -9.850 7.522 1.00 1.52 C ATOM 464 O GLN A 30 56.785 -9.524 7.492 1.00 1.60 O ATOM 465 CB GLN A 30 58.699 -11.585 5.963 1.00 2.31 C ATOM 466 CG GLN A 30 59.541 -11.860 4.740 1.00 2.81 C ATOM 467 CD GLN A 30 59.065 -10.987 3.604 1.00 2.89 C ATOM 468 OE1 GLN A 30 59.897 -10.133 3.123 1.00 3.60 O flip ATOM 469 NE2 GLN A 30 57.925 -11.050 3.188 1.00 2.36 N flip ATOM 0 H GLN A 30 60.840 -10.327 6.105 1.00 1.57 H new ATOM 0 HA GLN A 30 58.287 -9.526 5.418 1.00 1.73 H new ATOM 0 HB2 GLN A 30 59.084 -12.138 6.820 1.00 2.31 H new ATOM 0 HB3 GLN A 30 57.675 -11.920 5.801 1.00 2.31 H new ATOM 0 HG2 GLN A 30 60.591 -11.659 4.954 1.00 2.81 H new ATOM 0 HG3 GLN A 30 59.468 -12.911 4.462 1.00 2.81 H new ATOM 0 HE21 GLN A 30 57.276 -11.733 3.579 1.00 2.36 H new ATOM 0 HE22 GLN A 30 57.617 -10.420 2.447 1.00 2.36 H new ATOM 478 N LYS A 31 58.577 -9.978 8.649 1.00 1.59 N ATOM 479 CA LYS A 31 57.821 -9.716 9.892 1.00 1.76 C ATOM 480 C LYS A 31 57.155 -8.355 9.698 1.00 1.63 C ATOM 481 O LYS A 31 57.622 -7.553 8.912 1.00 1.55 O ATOM 482 CB LYS A 31 58.776 -9.672 11.088 1.00 2.14 C ATOM 483 CG LYS A 31 58.900 -11.073 11.691 1.00 2.77 C ATOM 484 CD LYS A 31 59.909 -11.049 12.841 1.00 3.21 C ATOM 485 CE LYS A 31 59.346 -11.831 14.029 1.00 3.63 C ATOM 486 NZ LYS A 31 58.390 -10.970 14.782 1.00 4.30 N ATOM 0 H LYS A 31 59.554 -10.246 8.765 1.00 1.59 H new ATOM 0 HA LYS A 31 57.086 -10.497 10.088 1.00 1.76 H new ATOM 0 HB2 LYS A 31 59.755 -9.312 10.772 1.00 2.14 H new ATOM 0 HB3 LYS A 31 58.406 -8.973 11.838 1.00 2.14 H new ATOM 0 HG2 LYS A 31 57.929 -11.412 12.053 1.00 2.77 H new ATOM 0 HG3 LYS A 31 59.220 -11.782 10.927 1.00 2.77 H new ATOM 0 HD2 LYS A 31 60.854 -11.486 12.519 1.00 3.21 H new ATOM 0 HD3 LYS A 31 60.117 -10.020 13.135 1.00 3.21 H new ATOM 0 HE2 LYS A 31 58.843 -12.732 13.679 1.00 3.63 H new ATOM 0 HE3 LYS A 31 60.156 -12.152 14.684 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 58.007 -11.501 15.590 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 58.884 -10.123 15.128 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 57.611 -10.685 14.154 1.00 4.30 H new ATOM 500 N PRO A 32 56.070 -8.086 10.365 1.00 1.86 N ATOM 501 CA PRO A 32 55.355 -6.793 10.196 1.00 1.88 C ATOM 502 C PRO A 32 56.322 -5.611 10.215 1.00 1.60 C ATOM 503 O PRO A 32 57.348 -5.634 10.866 1.00 1.77 O ATOM 504 CB PRO A 32 54.399 -6.766 11.383 1.00 2.42 C ATOM 505 CG PRO A 32 54.093 -8.205 11.622 1.00 2.64 C ATOM 506 CD PRO A 32 55.390 -8.961 11.334 1.00 2.33 C ATOM 0 HA PRO A 32 54.840 -6.711 9.239 1.00 1.88 H new ATOM 0 HB2 PRO A 32 54.858 -6.304 12.257 1.00 2.42 H new ATOM 0 HB3 PRO A 32 53.497 -6.197 11.158 1.00 2.42 H new ATOM 0 HG2 PRO A 32 53.764 -8.369 12.648 1.00 2.64 H new ATOM 0 HG3 PRO A 32 53.288 -8.547 10.971 1.00 2.64 H new ATOM 0 HD2 PRO A 32 55.984 -9.103 12.237 1.00 2.33 H new ATOM 0 HD3 PRO A 32 55.198 -9.951 10.920 1.00 2.33 H new ATOM 514 N LEU A 33 56.023 -4.607 9.445 1.00 1.52 N ATOM 515 CA LEU A 33 56.934 -3.438 9.331 1.00 1.36 C ATOM 516 C LEU A 33 56.492 -2.332 10.261 1.00 1.51 C ATOM 517 O LEU A 33 55.343 -1.938 10.281 1.00 1.67 O ATOM 518 CB LEU A 33 56.861 -2.920 7.900 1.00 1.30 C ATOM 519 CG LEU A 33 57.993 -1.915 7.661 1.00 1.27 C ATOM 520 CD1 LEU A 33 59.251 -2.638 7.150 1.00 1.49 C ATOM 521 CD2 LEU A 33 57.545 -0.859 6.651 1.00 1.22 C ATOM 0 H LEU A 33 55.175 -4.545 8.882 1.00 1.52 H new ATOM 0 HA LEU A 33 57.947 -3.741 9.594 1.00 1.36 H new ATOM 0 HB2 LEU A 33 56.942 -3.749 7.197 1.00 1.30 H new ATOM 0 HB3 LEU A 33 55.896 -2.446 7.723 1.00 1.30 H new ATOM 0 HG LEU A 33 58.234 -1.425 8.604 1.00 1.27 H new ATOM 0 HD11 LEU A 33 60.046 -1.911 6.985 1.00 1.49 H new ATOM 0 HD12 LEU A 33 59.576 -3.370 7.890 1.00 1.49 H new ATOM 0 HD13 LEU A 33 59.023 -3.146 6.213 1.00 1.49 H new ATOM 0 HD21 LEU A 33 58.354 -0.148 6.485 1.00 1.22 H new ATOM 0 HD22 LEU A 33 57.289 -1.343 5.708 1.00 1.22 H new ATOM 0 HD23 LEU A 33 56.672 -0.333 7.038 1.00 1.22 H new ATOM 533 N SER A 34 57.411 -1.790 10.999 1.00 1.76 N ATOM 534 CA SER A 34 57.051 -0.682 11.873 1.00 2.16 C ATOM 535 C SER A 34 56.531 0.381 10.933 1.00 1.87 C ATOM 536 O SER A 34 57.140 0.671 9.923 1.00 2.08 O ATOM 537 CB SER A 34 58.284 -0.170 12.617 1.00 2.81 C ATOM 538 OG SER A 34 57.907 0.909 13.463 1.00 3.00 O ATOM 0 H SER A 34 58.390 -2.075 11.026 1.00 1.76 H new ATOM 0 HA SER A 34 56.320 -0.968 12.630 1.00 2.16 H new ATOM 0 HB2 SER A 34 58.726 -0.973 13.207 1.00 2.81 H new ATOM 0 HB3 SER A 34 59.042 0.158 11.906 1.00 2.81 H new ATOM 0 HG SER A 34 58.695 1.239 13.943 1.00 3.00 H new ATOM 544 N PRO A 35 55.411 0.928 11.221 1.00 1.68 N ATOM 545 CA PRO A 35 54.807 1.937 10.344 1.00 1.66 C ATOM 546 C PRO A 35 55.738 3.121 10.137 1.00 1.64 C ATOM 547 O PRO A 35 55.499 3.980 9.316 1.00 1.75 O ATOM 548 CB PRO A 35 53.511 2.339 11.036 1.00 1.96 C ATOM 549 CG PRO A 35 53.543 1.746 12.405 1.00 1.96 C ATOM 550 CD PRO A 35 54.607 0.660 12.415 1.00 1.89 C ATOM 0 HA PRO A 35 54.618 1.549 9.343 1.00 1.66 H new ATOM 0 HB2 PRO A 35 53.423 3.424 11.088 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.648 1.975 10.479 1.00 1.96 H new ATOM 0 HG2 PRO A 35 53.770 2.511 13.148 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.570 1.330 12.664 1.00 1.96 H new ATOM 0 HD2 PRO A 35 55.212 0.705 13.320 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.161 -0.334 12.379 1.00 1.89 H new ATOM 558 N GLU A 36 56.793 3.187 10.894 1.00 1.81 N ATOM 559 CA GLU A 36 57.717 4.348 10.749 1.00 1.95 C ATOM 560 C GLU A 36 58.329 4.411 9.343 1.00 1.85 C ATOM 561 O GLU A 36 58.453 5.472 8.771 1.00 1.94 O ATOM 562 CB GLU A 36 58.843 4.226 11.777 1.00 2.12 C ATOM 563 CG GLU A 36 59.720 5.479 11.724 1.00 2.36 C ATOM 564 CD GLU A 36 60.906 5.315 12.677 1.00 2.59 C ATOM 565 OE1 GLU A 36 61.006 4.266 13.290 1.00 2.87 O ATOM 566 OE2 GLU A 36 61.694 6.242 12.775 1.00 3.01 O ATOM 0 H GLU A 36 57.056 2.499 11.599 1.00 1.81 H new ATOM 0 HA GLU A 36 57.142 5.260 10.913 1.00 1.95 H new ATOM 0 HB2 GLU A 36 58.426 4.103 12.776 1.00 2.12 H new ATOM 0 HB3 GLU A 36 59.443 3.340 11.571 1.00 2.12 H new ATOM 0 HG2 GLU A 36 60.077 5.643 10.707 1.00 2.36 H new ATOM 0 HG3 GLU A 36 59.136 6.356 12.002 1.00 2.36 H new ATOM 573 N GLU A 37 58.726 3.302 8.777 1.00 1.70 N ATOM 574 CA GLU A 37 59.334 3.358 7.412 1.00 1.67 C ATOM 575 C GLU A 37 58.264 3.486 6.314 1.00 1.48 C ATOM 576 O GLU A 37 58.314 4.363 5.461 1.00 1.59 O ATOM 577 CB GLU A 37 60.140 2.080 7.188 1.00 1.67 C ATOM 578 CG GLU A 37 61.318 2.040 8.164 1.00 1.99 C ATOM 579 CD GLU A 37 62.161 0.793 7.894 1.00 1.90 C ATOM 580 OE1 GLU A 37 61.722 -0.037 7.114 1.00 2.37 O ATOM 581 OE2 GLU A 37 63.232 0.689 8.469 1.00 2.26 O ATOM 0 H GLU A 37 58.658 2.373 9.192 1.00 1.70 H new ATOM 0 HA GLU A 37 59.974 4.239 7.354 1.00 1.67 H new ATOM 0 HB2 GLU A 37 59.504 1.207 7.333 1.00 1.67 H new ATOM 0 HB3 GLU A 37 60.504 2.042 6.161 1.00 1.67 H new ATOM 0 HG2 GLU A 37 61.928 2.936 8.051 1.00 1.99 H new ATOM 0 HG3 GLU A 37 60.953 2.030 9.191 1.00 1.99 H new ATOM 588 N LYS A 38 57.285 2.624 6.334 1.00 1.32 N ATOM 589 CA LYS A 38 56.222 2.693 5.309 1.00 1.27 C ATOM 590 C LYS A 38 55.404 3.950 5.509 1.00 1.38 C ATOM 591 O LYS A 38 54.966 4.562 4.559 1.00 1.50 O ATOM 592 CB LYS A 38 55.349 1.438 5.373 1.00 1.37 C ATOM 593 CG LYS A 38 54.614 1.396 6.704 1.00 1.46 C ATOM 594 CD LYS A 38 53.859 0.068 6.826 1.00 1.59 C ATOM 595 CE LYS A 38 52.907 0.117 8.023 1.00 1.90 C ATOM 596 NZ LYS A 38 51.696 -0.701 7.728 1.00 2.54 N ATOM 0 H LYS A 38 57.181 1.876 7.020 1.00 1.32 H new ATOM 0 HA LYS A 38 56.671 2.734 4.316 1.00 1.27 H new ATOM 0 HB2 LYS A 38 54.634 1.438 4.551 1.00 1.37 H new ATOM 0 HB3 LYS A 38 55.966 0.547 5.258 1.00 1.37 H new ATOM 0 HG2 LYS A 38 55.322 1.502 7.526 1.00 1.46 H new ATOM 0 HG3 LYS A 38 53.917 2.231 6.774 1.00 1.46 H new ATOM 0 HD2 LYS A 38 53.298 -0.126 5.912 1.00 1.59 H new ATOM 0 HD3 LYS A 38 54.566 -0.753 6.946 1.00 1.59 H new ATOM 0 HE2 LYS A 38 53.407 -0.262 8.915 1.00 1.90 H new ATOM 0 HE3 LYS A 38 52.621 1.148 8.232 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 50.901 -0.367 8.309 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 51.451 -0.609 6.721 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 51.889 -1.699 7.947 1.00 2.54 H new ATOM 610 N GLN A 39 55.193 4.364 6.726 1.00 1.46 N ATOM 611 CA GLN A 39 54.398 5.594 6.894 1.00 1.71 C ATOM 612 C GLN A 39 55.080 6.742 6.162 1.00 1.74 C ATOM 613 O GLN A 39 54.438 7.516 5.479 1.00 1.79 O ATOM 614 CB GLN A 39 54.201 5.941 8.373 1.00 1.96 C ATOM 615 CG GLN A 39 53.294 7.161 8.442 1.00 2.19 C ATOM 616 CD GLN A 39 51.939 6.771 7.870 1.00 2.55 C ATOM 617 OE1 GLN A 39 51.806 6.765 6.575 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 51.031 6.403 8.589 1.00 3.07 N flip ATOM 0 H GLN A 39 55.526 3.918 7.580 1.00 1.46 H new ATOM 0 HA GLN A 39 53.409 5.426 6.467 1.00 1.71 H new ATOM 0 HB2 GLN A 39 53.755 5.102 8.907 1.00 1.96 H new ATOM 0 HB3 GLN A 39 55.159 6.149 8.849 1.00 1.96 H new ATOM 0 HG2 GLN A 39 53.189 7.501 9.472 1.00 2.19 H new ATOM 0 HG3 GLN A 39 53.723 7.988 7.876 1.00 2.19 H new ATOM 0 HE21 GLN A 39 51.147 6.412 9.602 1.00 3.07 H new ATOM 0 HE22 GLN A 39 50.153 6.085 8.179 1.00 3.07 H new ATOM 627 N ARG A 40 56.376 6.845 6.253 1.00 1.82 N ATOM 628 CA ARG A 40 57.058 7.928 5.503 1.00 1.99 C ATOM 629 C ARG A 40 56.816 7.703 4.014 1.00 1.81 C ATOM 630 O ARG A 40 56.597 8.637 3.249 1.00 1.83 O ATOM 631 CB ARG A 40 58.562 7.895 5.787 1.00 2.15 C ATOM 632 CG ARG A 40 58.816 8.216 7.261 1.00 2.77 C ATOM 633 CD ARG A 40 60.324 8.293 7.512 1.00 3.13 C ATOM 634 NE ARG A 40 60.964 7.014 7.090 1.00 3.94 N ATOM 635 CZ ARG A 40 62.088 6.631 7.636 1.00 4.40 C ATOM 636 NH1 ARG A 40 62.650 7.365 8.558 1.00 5.07 N ATOM 637 NH2 ARG A 40 62.649 5.515 7.260 1.00 4.47 N ATOM 0 H ARG A 40 56.981 6.237 6.805 1.00 1.82 H new ATOM 0 HA ARG A 40 56.666 8.897 5.810 1.00 1.99 H new ATOM 0 HB2 ARG A 40 58.966 6.912 5.544 1.00 2.15 H new ATOM 0 HB3 ARG A 40 59.077 8.617 5.154 1.00 2.15 H new ATOM 0 HG2 ARG A 40 58.343 9.162 7.525 1.00 2.77 H new ATOM 0 HG3 ARG A 40 58.370 7.449 7.894 1.00 2.77 H new ATOM 0 HD2 ARG A 40 60.754 9.127 6.958 1.00 3.13 H new ATOM 0 HD3 ARG A 40 60.519 8.478 8.568 1.00 3.13 H new ATOM 0 HE ARG A 40 60.524 6.437 6.374 1.00 3.94 H new ATOM 0 HH11 ARG A 40 62.212 8.238 8.852 1.00 5.07 H new ATOM 0 HH12 ARG A 40 63.527 7.066 8.984 1.00 5.07 H new ATOM 0 HH21 ARG A 40 62.210 4.941 6.540 1.00 4.47 H new ATOM 0 HH22 ARG A 40 63.526 5.216 7.686 1.00 4.47 H new ATOM 651 N HIS A 41 56.843 6.458 3.590 1.00 1.68 N ATOM 652 CA HIS A 41 56.611 6.189 2.146 1.00 1.59 C ATOM 653 C HIS A 41 55.237 6.734 1.776 1.00 1.52 C ATOM 654 O HIS A 41 55.057 7.399 0.774 1.00 1.52 O ATOM 655 CB HIS A 41 56.657 4.681 1.852 1.00 1.56 C ATOM 656 CG HIS A 41 57.996 4.128 2.259 1.00 1.94 C ATOM 657 ND1 HIS A 41 58.402 2.863 2.609 1.00 2.88 N flip ATOM 658 CD2 HIS A 41 59.131 4.921 2.331 1.00 2.25 C flip ATOM 659 CE1 HIS A 41 59.762 2.870 2.899 1.00 3.42 C flip ATOM 660 NE2 HIS A 41 60.151 4.133 2.717 1.00 3.04 N flip ATOM 0 H HIS A 41 57.012 5.638 4.173 1.00 1.68 H new ATOM 0 HA HIS A 41 57.393 6.672 1.560 1.00 1.59 H new ATOM 0 HB2 HIS A 41 55.861 4.170 2.394 1.00 1.56 H new ATOM 0 HB3 HIS A 41 56.486 4.502 0.791 1.00 1.56 H new ATOM 0 HD1 HIS A 41 57.797 2.043 2.650 1.00 2.88 H new ATOM 0 HD2 HIS A 41 59.186 5.978 2.116 1.00 2.25 H new ATOM 0 HE1 HIS A 41 60.372 2.033 3.206 1.00 3.42 H new ATOM 668 N LEU A 42 54.266 6.450 2.598 1.00 1.58 N ATOM 669 CA LEU A 42 52.885 6.935 2.340 1.00 1.66 C ATOM 670 C LEU A 42 52.816 8.459 2.425 1.00 1.75 C ATOM 671 O LEU A 42 52.061 9.090 1.712 1.00 1.80 O ATOM 672 CB LEU A 42 51.954 6.358 3.406 1.00 1.86 C ATOM 673 CG LEU A 42 52.016 4.833 3.383 1.00 1.69 C ATOM 674 CD1 LEU A 42 51.050 4.277 4.426 1.00 1.81 C ATOM 675 CD2 LEU A 42 51.615 4.327 2.000 1.00 2.19 C ATOM 0 H LEU A 42 54.374 5.896 3.447 1.00 1.58 H new ATOM 0 HA LEU A 42 52.588 6.618 1.340 1.00 1.66 H new ATOM 0 HB2 LEU A 42 52.242 6.727 4.390 1.00 1.86 H new ATOM 0 HB3 LEU A 42 50.932 6.691 3.227 1.00 1.86 H new ATOM 0 HG LEU A 42 53.031 4.504 3.608 1.00 1.69 H new ATOM 0 HD11 LEU A 42 51.090 3.188 4.415 1.00 1.81 H new ATOM 0 HD12 LEU A 42 51.333 4.640 5.414 1.00 1.81 H new ATOM 0 HD13 LEU A 42 50.037 4.606 4.195 1.00 1.81 H new ATOM 0 HD21 LEU A 42 51.659 3.238 1.984 1.00 2.19 H new ATOM 0 HD22 LEU A 42 50.599 4.652 1.774 1.00 2.19 H new ATOM 0 HD23 LEU A 42 52.299 4.729 1.253 1.00 2.19 H new ATOM 687 N ASP A 43 53.548 9.058 3.330 1.00 1.82 N ATOM 688 CA ASP A 43 53.440 10.536 3.471 1.00 1.99 C ATOM 689 C ASP A 43 53.839 11.243 2.181 1.00 1.95 C ATOM 690 O ASP A 43 53.115 12.085 1.716 1.00 1.91 O ATOM 691 CB ASP A 43 54.351 11.003 4.607 1.00 2.19 C ATOM 692 CG ASP A 43 53.821 10.468 5.938 1.00 1.83 C ATOM 693 OD1 ASP A 43 52.700 9.988 5.957 1.00 2.19 O ATOM 694 OD2 ASP A 43 54.545 10.548 6.917 1.00 2.13 O ATOM 0 H ASP A 43 54.201 8.597 3.963 1.00 1.82 H new ATOM 0 HA ASP A 43 52.402 10.786 3.692 1.00 1.99 H new ATOM 0 HB2 ASP A 43 55.369 10.650 4.440 1.00 2.19 H new ATOM 0 HB3 ASP A 43 54.392 12.092 4.631 1.00 2.19 H new ATOM 699 N LYS A 44 54.942 10.866 1.578 1.00 2.03 N ATOM 700 CA LYS A 44 55.374 11.500 0.274 1.00 2.08 C ATOM 701 C LYS A 44 56.571 10.749 -0.294 1.00 2.20 C ATOM 702 O LYS A 44 57.693 11.211 -0.211 1.00 2.39 O ATOM 703 CB LYS A 44 55.820 12.977 0.422 1.00 2.28 C ATOM 704 CG LYS A 44 54.725 13.896 0.981 1.00 2.54 C ATOM 705 CD LYS A 44 53.539 13.953 -0.002 1.00 2.18 C ATOM 706 CE LYS A 44 52.507 14.965 0.502 1.00 2.40 C ATOM 707 NZ LYS A 44 52.759 16.292 -0.128 1.00 2.96 N ATOM 0 H LYS A 44 55.570 10.143 1.929 1.00 2.03 H new ATOM 0 HA LYS A 44 54.499 11.455 -0.375 1.00 2.08 H new ATOM 0 HB2 LYS A 44 56.690 13.021 1.078 1.00 2.28 H new ATOM 0 HB3 LYS A 44 56.135 13.352 -0.552 1.00 2.28 H new ATOM 0 HG2 LYS A 44 54.388 13.528 1.950 1.00 2.54 H new ATOM 0 HG3 LYS A 44 55.125 14.897 1.141 1.00 2.54 H new ATOM 0 HD2 LYS A 44 53.889 14.238 -0.994 1.00 2.18 H new ATOM 0 HD3 LYS A 44 53.082 12.968 -0.095 1.00 2.18 H new ATOM 0 HE2 LYS A 44 51.500 14.623 0.263 1.00 2.40 H new ATOM 0 HE3 LYS A 44 52.565 15.049 1.587 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 52.057 16.978 0.215 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 53.714 16.619 0.122 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 52.682 16.206 -1.162 1.00 2.96 H new ATOM 721 N LYS A 45 56.363 9.618 -0.888 1.00 2.16 N ATOM 722 CA LYS A 45 57.519 8.887 -1.474 1.00 2.37 C ATOM 723 C LYS A 45 57.631 9.259 -2.944 1.00 2.47 C ATOM 724 O LYS A 45 56.633 9.419 -3.616 1.00 2.66 O ATOM 725 CB LYS A 45 57.318 7.383 -1.354 1.00 2.31 C ATOM 726 CG LYS A 45 58.636 6.680 -1.688 1.00 2.69 C ATOM 727 CD LYS A 45 58.448 5.167 -1.582 1.00 2.22 C ATOM 728 CE LYS A 45 59.782 4.451 -1.820 1.00 2.39 C ATOM 729 NZ LYS A 45 60.863 5.449 -2.066 1.00 2.67 N ATOM 0 H LYS A 45 55.455 9.167 -0.996 1.00 2.16 H new ATOM 0 HA LYS A 45 58.427 9.161 -0.937 1.00 2.37 H new ATOM 0 HB2 LYS A 45 56.998 7.125 -0.345 1.00 2.31 H new ATOM 0 HB3 LYS A 45 56.532 7.052 -2.032 1.00 2.31 H new ATOM 0 HG2 LYS A 45 58.958 6.947 -2.694 1.00 2.69 H new ATOM 0 HG3 LYS A 45 59.419 7.009 -1.005 1.00 2.69 H new ATOM 0 HD2 LYS A 45 58.059 4.909 -0.597 1.00 2.22 H new ATOM 0 HD3 LYS A 45 57.712 4.832 -2.313 1.00 2.22 H new ATOM 0 HE2 LYS A 45 60.033 3.837 -0.955 1.00 2.39 H new ATOM 0 HE3 LYS A 45 59.696 3.779 -2.674 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 61.756 4.953 -2.260 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 60.611 6.040 -2.884 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 60.977 6.051 -1.226 1.00 2.67 H new ATOM 743 N GLN A 46 58.812 9.388 -3.475 1.00 2.69 N ATOM 744 CA GLN A 46 58.881 9.730 -4.913 1.00 2.87 C ATOM 745 C GLN A 46 58.057 8.658 -5.610 1.00 2.61 C ATOM 746 O GLN A 46 57.286 8.923 -6.510 1.00 3.00 O ATOM 747 CB GLN A 46 60.332 9.669 -5.392 1.00 3.28 C ATOM 748 CG GLN A 46 61.152 10.736 -4.667 1.00 3.71 C ATOM 749 CD GLN A 46 62.614 10.642 -5.104 1.00 3.83 C ATOM 750 OE1 GLN A 46 63.018 9.674 -5.718 1.00 3.94 O ATOM 751 NE2 GLN A 46 63.433 11.610 -4.802 1.00 4.24 N ATOM 0 H GLN A 46 59.704 9.275 -2.992 1.00 2.69 H new ATOM 0 HA GLN A 46 58.510 10.734 -5.119 1.00 2.87 H new ATOM 0 HB2 GLN A 46 60.749 8.681 -5.199 1.00 3.28 H new ATOM 0 HB3 GLN A 46 60.378 9.829 -6.469 1.00 3.28 H new ATOM 0 HG2 GLN A 46 60.758 11.727 -4.891 1.00 3.71 H new ATOM 0 HG3 GLN A 46 61.074 10.599 -3.588 1.00 3.71 H new ATOM 0 HE21 GLN A 46 63.094 12.423 -4.287 1.00 4.24 H new ATOM 0 HE22 GLN A 46 64.413 11.555 -5.081 1.00 4.24 H new ATOM 760 N ARG A 47 58.158 7.454 -5.120 1.00 2.22 N ATOM 761 CA ARG A 47 57.327 6.351 -5.652 1.00 2.31 C ATOM 762 C ARG A 47 57.520 5.111 -4.779 1.00 1.97 C ATOM 763 O ARG A 47 58.592 4.862 -4.265 1.00 2.14 O ATOM 764 CB ARG A 47 57.681 6.073 -7.102 1.00 2.57 C ATOM 765 CG ARG A 47 59.104 5.546 -7.217 1.00 3.35 C ATOM 766 CD ARG A 47 59.498 5.547 -8.691 1.00 3.42 C ATOM 767 NE ARG A 47 60.824 4.905 -8.850 1.00 3.40 N ATOM 768 CZ ARG A 47 61.907 5.533 -8.481 1.00 3.48 C ATOM 769 NH1 ARG A 47 61.824 6.732 -7.974 1.00 3.60 N ATOM 770 NH2 ARG A 47 63.073 4.965 -8.623 1.00 3.72 N ATOM 0 H ARG A 47 58.790 7.189 -4.364 1.00 2.22 H new ATOM 0 HA ARG A 47 56.275 6.635 -5.624 1.00 2.31 H new ATOM 0 HB2 ARG A 47 56.984 5.346 -7.519 1.00 2.57 H new ATOM 0 HB3 ARG A 47 57.578 6.986 -7.688 1.00 2.57 H new ATOM 0 HG2 ARG A 47 59.788 6.170 -6.641 1.00 3.35 H new ATOM 0 HG3 ARG A 47 59.170 4.538 -6.807 1.00 3.35 H new ATOM 0 HD2 ARG A 47 58.751 5.013 -9.278 1.00 3.42 H new ATOM 0 HD3 ARG A 47 59.529 6.569 -9.069 1.00 3.42 H new ATOM 0 HE ARG A 47 60.891 3.969 -9.249 1.00 3.40 H new ATOM 0 HH11 ARG A 47 60.913 7.178 -7.866 1.00 3.60 H new ATOM 0 HH12 ARG A 47 62.670 7.223 -7.685 1.00 3.60 H new ATOM 0 HH21 ARG A 47 63.139 4.029 -9.023 1.00 3.72 H new ATOM 0 HH22 ARG A 47 63.919 5.457 -8.334 1.00 3.72 H new ATOM 784 N PHE A 48 56.485 4.342 -4.609 1.00 1.61 N ATOM 785 CA PHE A 48 56.562 3.115 -3.759 1.00 1.32 C ATOM 786 C PHE A 48 56.169 1.929 -4.655 1.00 1.24 C ATOM 787 O PHE A 48 55.451 2.112 -5.610 1.00 1.22 O ATOM 788 CB PHE A 48 55.577 3.334 -2.594 1.00 1.14 C ATOM 789 CG PHE A 48 55.873 2.482 -1.371 1.00 1.07 C ATOM 790 CD1 PHE A 48 57.186 2.277 -0.909 1.00 1.16 C ATOM 791 CD2 PHE A 48 54.798 1.930 -0.662 1.00 1.34 C ATOM 792 CE1 PHE A 48 57.408 1.519 0.247 1.00 1.16 C ATOM 793 CE2 PHE A 48 55.024 1.170 0.487 1.00 1.36 C ATOM 794 CZ PHE A 48 56.328 0.965 0.942 1.00 1.11 C ATOM 0 H PHE A 48 55.571 4.511 -5.029 1.00 1.61 H new ATOM 0 HA PHE A 48 57.551 2.915 -3.346 1.00 1.32 H new ATOM 0 HB2 PHE A 48 55.597 4.385 -2.306 1.00 1.14 H new ATOM 0 HB3 PHE A 48 54.566 3.118 -2.940 1.00 1.14 H new ATOM 0 HD1 PHE A 48 58.021 2.703 -1.445 1.00 1.16 H new ATOM 0 HD2 PHE A 48 53.788 2.094 -1.007 1.00 1.34 H new ATOM 0 HE1 PHE A 48 58.415 1.362 0.603 1.00 1.16 H new ATOM 0 HE2 PHE A 48 54.191 0.741 1.024 1.00 1.36 H new ATOM 0 HZ PHE A 48 56.503 0.378 1.832 1.00 1.11 H new ATOM 804 N HIS A 49 56.646 0.731 -4.410 1.00 1.30 N ATOM 805 CA HIS A 49 56.281 -0.390 -5.341 1.00 1.34 C ATOM 806 C HIS A 49 55.400 -1.430 -4.647 1.00 1.24 C ATOM 807 O HIS A 49 55.600 -1.769 -3.497 1.00 1.19 O ATOM 808 CB HIS A 49 57.561 -1.057 -5.847 1.00 1.63 C ATOM 809 CG HIS A 49 58.391 -0.051 -6.593 1.00 2.16 C ATOM 810 ND1 HIS A 49 58.007 0.463 -7.821 1.00 2.89 N ATOM 811 CD2 HIS A 49 59.592 0.543 -6.297 1.00 2.79 C ATOM 812 CE1 HIS A 49 58.960 1.326 -8.216 1.00 3.74 C ATOM 813 NE2 HIS A 49 59.950 1.412 -7.323 1.00 3.73 N ATOM 0 H HIS A 49 57.255 0.483 -3.630 1.00 1.30 H new ATOM 0 HA HIS A 49 55.715 0.025 -6.175 1.00 1.34 H new ATOM 0 HB2 HIS A 49 58.128 -1.462 -5.009 1.00 1.63 H new ATOM 0 HB3 HIS A 49 57.314 -1.895 -6.499 1.00 1.63 H new ATOM 0 HD2 HIS A 49 60.171 0.363 -5.403 1.00 2.79 H new ATOM 0 HE1 HIS A 49 58.929 1.881 -9.142 1.00 3.74 H new ATOM 0 HE2 HIS A 49 60.788 1.990 -7.381 1.00 3.73 H new ATOM 821 N ASN A 50 54.399 -1.913 -5.346 1.00 1.31 N ATOM 822 CA ASN A 50 53.465 -2.908 -4.742 1.00 1.32 C ATOM 823 C ASN A 50 53.447 -4.248 -5.483 1.00 1.63 C ATOM 824 O ASN A 50 53.170 -4.315 -6.675 1.00 1.75 O ATOM 825 CB ASN A 50 52.055 -2.353 -4.790 1.00 1.31 C ATOM 826 CG ASN A 50 51.104 -3.299 -4.052 1.00 1.48 C ATOM 827 OD1 ASN A 50 50.328 -4.000 -4.671 1.00 2.04 O ATOM 828 ND2 ASN A 50 51.137 -3.359 -2.750 1.00 1.55 N ATOM 0 H ASN A 50 54.191 -1.658 -6.311 1.00 1.31 H new ATOM 0 HA ASN A 50 53.814 -3.082 -3.724 1.00 1.32 H new ATOM 0 HB2 ASN A 50 52.027 -1.364 -4.333 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.735 -2.235 -5.825 1.00 1.31 H new ATOM 0 HD21 ASN A 50 50.512 -3.994 -2.253 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.788 -2.771 -2.229 1.00 1.55 H new ATOM 835 N ILE A 51 53.632 -5.311 -4.742 1.00 1.84 N ATOM 836 CA ILE A 51 53.531 -6.687 -5.304 1.00 2.23 C ATOM 837 C ILE A 51 52.285 -7.292 -4.662 1.00 2.31 C ATOM 838 O ILE A 51 52.035 -7.081 -3.493 1.00 2.11 O ATOM 839 CB ILE A 51 54.752 -7.534 -4.918 1.00 2.50 C ATOM 840 CG1 ILE A 51 56.038 -6.885 -5.430 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.615 -8.926 -5.532 1.00 2.95 C ATOM 842 CD1 ILE A 51 57.244 -7.637 -4.875 1.00 2.95 C ATOM 0 H ILE A 51 53.854 -5.279 -3.747 1.00 1.84 H new ATOM 0 HA ILE A 51 53.482 -6.662 -6.393 1.00 2.23 H new ATOM 0 HB ILE A 51 54.800 -7.605 -3.831 1.00 2.50 H new ATOM 0 HG12 ILE A 51 56.057 -6.900 -6.520 1.00 2.66 H new ATOM 0 HG13 ILE A 51 56.076 -5.839 -5.125 1.00 2.66 H new ATOM 0 HG21 ILE A 51 55.480 -9.530 -5.260 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.708 -9.401 -5.158 1.00 2.95 H new ATOM 0 HG23 ILE A 51 54.558 -8.841 -6.617 1.00 2.95 H new ATOM 0 HD11 ILE A 51 58.161 -7.174 -5.240 1.00 2.95 H new ATOM 0 HD12 ILE A 51 57.227 -7.599 -3.786 1.00 2.95 H new ATOM 0 HD13 ILE A 51 57.207 -8.676 -5.202 1.00 2.95 H new ATOM 854 N ARG A 52 51.470 -8.000 -5.383 1.00 2.70 N ATOM 855 CA ARG A 52 50.246 -8.529 -4.725 1.00 2.89 C ATOM 856 C ARG A 52 50.649 -9.331 -3.488 1.00 2.74 C ATOM 857 O ARG A 52 51.624 -10.055 -3.490 1.00 2.95 O ATOM 858 CB ARG A 52 49.483 -9.431 -5.696 1.00 3.43 C ATOM 859 CG ARG A 52 48.985 -8.602 -6.880 1.00 3.60 C ATOM 860 CD ARG A 52 48.126 -9.481 -7.792 1.00 4.27 C ATOM 861 NE ARG A 52 47.811 -8.741 -9.046 1.00 4.76 N ATOM 862 CZ ARG A 52 46.907 -9.205 -9.865 1.00 5.02 C ATOM 863 NH1 ARG A 52 46.292 -10.322 -9.587 1.00 5.33 N ATOM 864 NH2 ARG A 52 46.618 -8.556 -10.960 1.00 5.19 N ATOM 0 H ARG A 52 51.589 -8.232 -6.369 1.00 2.70 H new ATOM 0 HA ARG A 52 49.603 -7.699 -4.432 1.00 2.89 H new ATOM 0 HB2 ARG A 52 50.131 -10.234 -6.048 1.00 3.43 H new ATOM 0 HB3 ARG A 52 48.641 -9.900 -5.187 1.00 3.43 H new ATOM 0 HG2 ARG A 52 48.404 -7.752 -6.524 1.00 3.60 H new ATOM 0 HG3 ARG A 52 49.831 -8.199 -7.437 1.00 3.60 H new ATOM 0 HD2 ARG A 52 48.654 -10.405 -8.026 1.00 4.27 H new ATOM 0 HD3 ARG A 52 47.204 -9.761 -7.282 1.00 4.27 H new ATOM 0 HE ARG A 52 48.301 -7.873 -9.264 1.00 4.76 H new ATOM 0 HH11 ARG A 52 46.518 -10.830 -8.732 1.00 5.33 H new ATOM 0 HH12 ARG A 52 45.585 -10.687 -10.225 1.00 5.33 H new ATOM 0 HH21 ARG A 52 47.099 -7.683 -11.178 1.00 5.19 H new ATOM 0 HH22 ARG A 52 45.911 -8.921 -11.598 1.00 5.19 H new ATOM 878 N GLY A 53 49.892 -9.205 -2.435 1.00 2.47 N ATOM 879 CA GLY A 53 50.207 -9.955 -1.190 1.00 2.39 C ATOM 880 C GLY A 53 51.368 -9.287 -0.439 1.00 2.26 C ATOM 881 O GLY A 53 51.461 -9.375 0.769 1.00 2.34 O ATOM 0 H GLY A 53 49.064 -8.611 -2.384 1.00 2.47 H new ATOM 0 HA2 GLY A 53 49.326 -9.994 -0.549 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.469 -10.984 -1.435 1.00 2.39 H new ATOM 885 N ARG A 54 52.272 -8.647 -1.139 1.00 2.12 N ATOM 886 CA ARG A 54 53.435 -8.017 -0.442 1.00 2.09 C ATOM 887 C ARG A 54 53.685 -6.584 -0.937 1.00 1.78 C ATOM 888 O ARG A 54 53.521 -6.278 -2.099 1.00 1.75 O ATOM 889 CB ARG A 54 54.682 -8.863 -0.699 1.00 2.42 C ATOM 890 CG ARG A 54 55.853 -8.306 0.110 1.00 2.62 C ATOM 891 CD ARG A 54 57.120 -9.091 -0.221 1.00 2.74 C ATOM 892 NE ARG A 54 56.921 -10.526 0.129 1.00 2.95 N ATOM 893 CZ ARG A 54 57.629 -11.447 -0.462 1.00 3.27 C ATOM 894 NH1 ARG A 54 58.512 -11.110 -1.363 1.00 3.50 N ATOM 895 NH2 ARG A 54 57.456 -12.703 -0.157 1.00 3.68 N ATOM 0 H ARG A 54 52.256 -8.534 -2.153 1.00 2.12 H new ATOM 0 HA ARG A 54 53.212 -7.970 0.624 1.00 2.09 H new ATOM 0 HB2 ARG A 54 54.494 -9.900 -0.420 1.00 2.42 H new ATOM 0 HB3 ARG A 54 54.925 -8.858 -1.761 1.00 2.42 H new ATOM 0 HG2 ARG A 54 55.997 -7.250 -0.118 1.00 2.62 H new ATOM 0 HG3 ARG A 54 55.638 -8.375 1.176 1.00 2.62 H new ATOM 0 HD2 ARG A 54 57.355 -8.993 -1.281 1.00 2.74 H new ATOM 0 HD3 ARG A 54 57.967 -8.685 0.332 1.00 2.74 H new ATOM 0 HE ARG A 54 56.230 -10.788 0.832 1.00 2.95 H new ATOM 0 HH11 ARG A 54 58.647 -10.128 -1.603 1.00 3.50 H new ATOM 0 HH12 ARG A 54 59.067 -11.829 -1.827 1.00 3.50 H new ATOM 0 HH21 ARG A 54 56.765 -12.967 0.546 1.00 3.68 H new ATOM 0 HH22 ARG A 54 58.011 -13.422 -0.621 1.00 3.68 H new ATOM 909 N TRP A 55 54.122 -5.714 -0.061 1.00 1.59 N ATOM 910 CA TRP A 55 54.430 -4.311 -0.477 1.00 1.34 C ATOM 911 C TRP A 55 55.961 -4.134 -0.468 1.00 1.37 C ATOM 912 O TRP A 55 56.660 -4.742 0.319 1.00 1.44 O ATOM 913 CB TRP A 55 53.749 -3.317 0.470 1.00 1.16 C ATOM 914 CG TRP A 55 52.754 -2.510 -0.292 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.418 -2.663 -0.252 1.00 1.31 C ATOM 916 CD2 TRP A 55 53.013 -1.418 -1.203 1.00 0.87 C ATOM 917 NE1 TRP A 55 50.835 -1.745 -1.106 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.783 -0.949 -1.716 1.00 0.96 C ATOM 919 CE3 TRP A 55 54.192 -0.801 -1.633 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.731 0.099 -2.631 1.00 0.88 C ATOM 921 CZ3 TRP A 55 54.142 0.252 -2.546 1.00 0.84 C ATOM 922 CH2 TRP A 55 52.916 0.701 -3.046 1.00 0.80 C ATOM 0 H TRP A 55 54.279 -5.915 0.927 1.00 1.59 H new ATOM 0 HA TRP A 55 54.049 -4.117 -1.480 1.00 1.34 H new ATOM 0 HB2 TRP A 55 53.255 -3.851 1.282 1.00 1.16 H new ATOM 0 HB3 TRP A 55 54.493 -2.663 0.925 1.00 1.16 H new ATOM 0 HD1 TRP A 55 50.887 -3.386 0.350 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.831 -1.666 -1.265 1.00 1.25 H new ATOM 0 HE3 TRP A 55 55.145 -1.141 -1.256 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 50.781 0.441 -3.015 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 55.058 0.724 -2.869 1.00 0.84 H new ATOM 0 HH2 TRP A 55 52.888 1.515 -3.755 1.00 0.80 H new ATOM 933 N THR A 56 56.488 -3.362 -1.389 1.00 1.42 N ATOM 934 CA THR A 56 57.975 -3.207 -1.501 1.00 1.64 C ATOM 935 C THR A 56 58.431 -1.742 -1.588 1.00 1.58 C ATOM 936 O THR A 56 57.649 -0.811 -1.681 1.00 1.54 O ATOM 937 CB THR A 56 58.480 -3.974 -2.723 1.00 1.95 C ATOM 938 OG1 THR A 56 58.055 -3.317 -3.906 1.00 2.97 O ATOM 939 CG2 THR A 56 57.927 -5.399 -2.694 1.00 2.51 C ATOM 0 H THR A 56 55.949 -2.829 -2.072 1.00 1.42 H new ATOM 0 HA THR A 56 58.403 -3.615 -0.585 1.00 1.64 H new ATOM 0 HB THR A 56 59.569 -4.010 -2.706 1.00 1.95 H new ATOM 0 HG1 THR A 56 57.280 -2.752 -3.706 1.00 2.97 H new ATOM 0 HG21 THR A 56 58.287 -5.947 -3.565 1.00 2.51 H new ATOM 0 HG22 THR A 56 58.262 -5.901 -1.786 1.00 2.51 H new ATOM 0 HG23 THR A 56 56.838 -5.367 -2.710 1.00 2.51 H new ATOM 947 N GLY A 57 59.725 -1.568 -1.497 1.00 1.68 N ATOM 948 CA GLY A 57 60.361 -0.217 -1.488 1.00 1.73 C ATOM 949 C GLY A 57 60.623 0.002 -0.020 1.00 1.86 C ATOM 950 O GLY A 57 61.508 0.709 0.419 1.00 2.16 O ATOM 0 H GLY A 57 60.391 -2.338 -1.426 1.00 1.68 H new ATOM 0 HA2 GLY A 57 61.280 -0.196 -2.073 1.00 1.73 H new ATOM 0 HA3 GLY A 57 59.702 0.546 -1.902 1.00 1.73 H new ATOM 954 N ARG A 58 59.836 -0.715 0.708 1.00 2.24 N ATOM 955 CA ARG A 58 59.889 -0.783 2.176 1.00 2.55 C ATOM 956 C ARG A 58 61.193 -1.319 2.711 1.00 1.60 C ATOM 957 O ARG A 58 61.744 -0.802 3.663 1.00 1.78 O ATOM 958 CB ARG A 58 58.762 -1.729 2.509 1.00 3.48 C ATOM 959 CG ARG A 58 58.778 -2.120 3.962 1.00 3.78 C ATOM 960 CD ARG A 58 57.576 -3.034 4.241 1.00 4.78 C ATOM 961 NE ARG A 58 56.309 -2.278 4.031 1.00 5.18 N ATOM 962 CZ ARG A 58 55.826 -2.149 2.835 1.00 4.98 C ATOM 963 NH1 ARG A 58 56.400 -2.780 1.842 1.00 4.52 N ATOM 964 NH2 ARG A 58 54.777 -1.394 2.637 1.00 5.42 N ATOM 0 H ARG A 58 59.103 -1.300 0.308 1.00 2.24 H new ATOM 0 HA ARG A 58 59.803 0.207 2.623 1.00 2.55 H new ATOM 0 HB2 ARG A 58 57.808 -1.259 2.269 1.00 3.48 H new ATOM 0 HB3 ARG A 58 58.842 -2.623 1.890 1.00 3.48 H new ATOM 0 HG2 ARG A 58 59.708 -2.635 4.204 1.00 3.78 H new ATOM 0 HG3 ARG A 58 58.731 -1.232 4.592 1.00 3.78 H new ATOM 0 HD2 ARG A 58 57.606 -3.902 3.582 1.00 4.78 H new ATOM 0 HD3 ARG A 58 57.622 -3.409 5.264 1.00 4.78 H new ATOM 0 HE ARG A 58 55.823 -1.863 4.826 1.00 5.18 H new ATOM 0 HH11 ARG A 58 57.218 -3.365 2.014 1.00 4.52 H new ATOM 0 HH12 ARG A 58 56.030 -2.687 0.896 1.00 4.52 H new ATOM 0 HH21 ARG A 58 54.342 -0.909 3.422 1.00 5.42 H new ATOM 0 HH22 ARG A 58 54.394 -1.290 1.698 1.00 5.42 H new ATOM 978 N CYS A 59 61.692 -2.350 2.133 1.00 1.23 N ATOM 979 CA CYS A 59 62.950 -2.897 2.643 1.00 1.33 C ATOM 980 C CYS A 59 64.104 -2.079 2.084 1.00 1.72 C ATOM 981 O CYS A 59 65.149 -1.964 2.688 1.00 2.10 O ATOM 982 CB CYS A 59 63.065 -4.359 2.277 1.00 1.78 C ATOM 983 SG CYS A 59 64.044 -5.154 3.560 1.00 1.81 S ATOM 0 H CYS A 59 61.286 -2.836 1.333 1.00 1.23 H new ATOM 0 HA CYS A 59 62.978 -2.834 3.731 1.00 1.33 H new ATOM 0 HB2 CYS A 59 62.078 -4.817 2.207 1.00 1.78 H new ATOM 0 HB3 CYS A 59 63.540 -4.475 1.303 1.00 1.78 H new ATOM 0 HG CYS A 59 63.363 -5.188 4.667 1.00 1.81 H new ATOM 988 N MET A 60 63.923 -1.492 0.935 1.00 2.25 N ATOM 989 CA MET A 60 65.018 -0.674 0.369 1.00 2.82 C ATOM 990 C MET A 60 65.394 0.367 1.418 1.00 2.49 C ATOM 991 O MET A 60 66.550 0.679 1.610 1.00 2.60 O ATOM 992 CB MET A 60 64.539 0.019 -0.909 1.00 3.75 C ATOM 993 CG MET A 60 65.718 0.723 -1.586 1.00 4.44 C ATOM 994 SD MET A 60 65.113 1.704 -2.982 1.00 5.37 S ATOM 995 CE MET A 60 64.502 0.324 -3.981 1.00 5.65 C ATOM 0 H MET A 60 63.074 -1.544 0.373 1.00 2.25 H new ATOM 0 HA MET A 60 65.878 -1.295 0.118 1.00 2.82 H new ATOM 0 HB2 MET A 60 64.100 -0.712 -1.588 1.00 3.75 H new ATOM 0 HB3 MET A 60 63.759 0.742 -0.672 1.00 3.75 H new ATOM 0 HG2 MET A 60 66.231 1.366 -0.871 1.00 4.44 H new ATOM 0 HG3 MET A 60 66.445 -0.012 -1.932 1.00 4.44 H new ATOM 0 HE1 MET A 60 64.510 0.605 -5.034 1.00 5.65 H new ATOM 0 HE2 MET A 60 65.143 -0.545 -3.832 1.00 5.65 H new ATOM 0 HE3 MET A 60 63.484 0.079 -3.679 1.00 5.65 H new