USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 464 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 19 HIS :FLIP no HD1:sc= -0.557 F(o=-4.6,f=-2.9) USER MOD Set 1.2: A 21 SER OG : rot 160:sc= -0.342 USER MOD Set 1.3: A 22 LYS NZ :NH3+ -175:sc= -2.03! (180deg=-2.23!) USER MOD Set 2.1: A 11 SER OG : rot -76:sc= -7.23! USER MOD Set 2.2: A 12 SER OG : rot 180:sc= -0.0762 USER MOD Single : A 3 THR OG1 : rot 28:sc= 0.451 USER MOD Single : A 5 GLN : amide:sc= -0.979! X(o=-0.98!,f=-0.9) USER MOD Single : A 6 HIS : no HE2:sc= -0.0259 K(o=-0.026,f=-1.1) USER MOD Single : A 8 TYR OH : rot 30:sc= -4.89! USER MOD Single : A 14 TYR OH : rot 180:sc= -0.307 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -2.24 K(o=-2.2,f=-5.5) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.108 F(o=-1.8,f=0.11) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -4.1! X(o=-4.1!,f=-4) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.94! C(o=-2.9!,f=-2.8!) USER MOD Single : A 31 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.9!) USER MOD Single : A 32 ASN : amide:sc= -5.8! C(o=-5.8!,f=-7.5!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -3.77! C(o=-3.8!,f=-7.3!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.314 USER MOD Single : A 41 GLN : amide:sc= -3.96! C(o=-4!,f=-7.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.301 F(o=-0.95,f=-0.3) USER MOD Single : A 56 THR OG1 : rot 39:sc= -0.268! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= -0.52 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.38 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.6! C(o=-2.6!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.768 3.451 -5.327 1.00 0.00 N ATOM 25 CA THR A 3 9.752 3.433 -6.366 1.00 0.00 C ATOM 26 C THR A 3 8.364 3.242 -5.750 1.00 0.00 C ATOM 27 O THR A 3 8.063 2.182 -5.204 1.00 0.00 O ATOM 28 CB THR A 3 10.124 2.343 -7.373 1.00 0.00 C ATOM 29 OG1 THR A 3 11.462 2.661 -7.749 1.00 0.00 O ATOM 30 CG2 THR A 3 9.334 2.457 -8.678 1.00 0.00 C ATOM 0 HA THR A 3 9.711 4.385 -6.896 1.00 0.00 H new ATOM 0 HB THR A 3 9.950 1.363 -6.928 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.904 3.136 -7.015 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.636 1.660 -9.357 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.268 2.369 -8.467 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.534 3.423 -9.141 1.00 0.00 H new ATOM 38 N TRP A 4 7.555 4.286 -5.860 1.00 0.00 N ATOM 39 CA TRP A 4 6.206 4.247 -5.321 1.00 0.00 C ATOM 40 C TRP A 4 5.233 4.096 -6.492 1.00 0.00 C ATOM 41 O TRP A 4 5.403 4.732 -7.531 1.00 0.00 O ATOM 42 CB TRP A 4 5.923 5.482 -4.464 1.00 0.00 C ATOM 43 CG TRP A 4 4.682 5.353 -3.578 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.279 4.288 -2.872 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.692 6.374 -3.331 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.107 4.546 -2.191 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.739 5.855 -2.479 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.605 7.693 -3.812 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.630 6.585 -2.033 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.491 8.409 -3.357 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.523 7.901 -2.499 1.00 0.00 C ATOM 0 H TRP A 4 7.808 5.164 -6.314 1.00 0.00 H new ATOM 0 HA TRP A 4 6.082 3.394 -4.653 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.789 5.680 -3.832 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.802 6.346 -5.118 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.806 3.346 -2.840 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.603 3.896 -1.587 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.339 8.120 -4.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.897 6.156 -1.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.376 9.428 -3.697 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.692 8.519 -2.193 1.00 0.00 H new ATOM 62 N GLN A 5 4.234 3.250 -6.284 1.00 0.00 N ATOM 63 CA GLN A 5 3.234 3.008 -7.310 1.00 0.00 C ATOM 64 C GLN A 5 1.862 2.786 -6.671 1.00 0.00 C ATOM 65 O GLN A 5 1.449 1.647 -6.458 1.00 0.00 O ATOM 66 CB GLN A 5 3.628 1.819 -8.189 1.00 0.00 C ATOM 67 CG GLN A 5 4.076 2.287 -9.575 1.00 0.00 C ATOM 68 CD GLN A 5 3.201 3.438 -10.075 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.070 3.255 -10.494 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.785 4.631 -10.007 1.00 0.00 N ATOM 0 H GLN A 5 4.096 2.724 -5.421 1.00 0.00 H new ATOM 0 HA GLN A 5 3.177 3.888 -7.950 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.433 1.260 -7.712 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.782 1.138 -8.287 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.117 2.608 -9.535 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.025 1.455 -10.278 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.735 4.714 -9.645 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.283 5.463 -10.316 1.00 0.00 H new ATOM 79 N HIS A 6 1.193 3.893 -6.384 1.00 0.00 N ATOM 80 CA HIS A 6 -0.125 3.834 -5.774 1.00 0.00 C ATOM 81 C HIS A 6 -1.198 3.996 -6.852 1.00 0.00 C ATOM 82 O HIS A 6 -1.076 4.849 -7.731 1.00 0.00 O ATOM 83 CB HIS A 6 -0.250 4.867 -4.652 1.00 0.00 C ATOM 84 CG HIS A 6 -1.307 5.917 -4.900 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.540 5.902 -4.273 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.300 7.014 -5.711 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.237 6.947 -4.696 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.467 7.634 -5.588 1.00 0.00 N ATOM 0 H HIS A 6 1.539 4.836 -6.562 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.272 2.859 -5.310 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.477 4.350 -3.720 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.713 5.360 -4.517 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.859 5.205 -3.600 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.483 7.325 -6.346 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.239 7.209 -4.388 1.00 0.00 H new ATOM 96 N GLY A 7 -2.224 3.165 -6.750 1.00 0.00 N ATOM 97 CA GLY A 7 -3.318 3.205 -7.706 1.00 0.00 C ATOM 98 C GLY A 7 -4.654 2.907 -7.023 1.00 0.00 C ATOM 99 O GLY A 7 -4.765 2.854 -5.800 1.00 0.00 O ATOM 0 H GLY A 7 -2.321 2.459 -6.020 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.358 4.187 -8.178 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.140 2.478 -8.498 1.00 0.00 H new ATOM 103 N TYR A 8 -5.681 2.712 -7.854 1.00 0.00 N ATOM 104 CA TYR A 8 -7.014 2.421 -7.364 1.00 0.00 C ATOM 105 C TYR A 8 -7.827 1.739 -8.455 1.00 0.00 C ATOM 106 O TYR A 8 -8.210 2.406 -9.415 1.00 0.00 O ATOM 107 CB TYR A 8 -7.685 3.718 -6.920 1.00 0.00 C ATOM 108 CG TYR A 8 -8.444 3.589 -5.621 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.247 2.467 -5.388 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.344 4.593 -4.650 1.00 0.00 C ATOM 111 CE1 TYR A 8 -9.951 2.348 -4.184 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.048 4.474 -3.446 1.00 0.00 C ATOM 113 CZ TYR A 8 -9.852 3.351 -3.213 1.00 0.00 C ATOM 114 OH TYR A 8 -10.538 3.236 -2.039 1.00 0.00 O ATOM 0 H TYR A 8 -5.606 2.752 -8.870 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.953 1.747 -6.509 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.926 4.492 -6.813 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.370 4.049 -7.701 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.324 1.693 -6.137 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.724 5.459 -4.830 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.571 1.482 -4.004 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.971 5.248 -2.697 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.641 2.288 -1.812 1.00 0.00 H new ATOM 124 N GLY A 9 -8.072 0.448 -8.293 1.00 0.00 N ATOM 125 CA GLY A 9 -8.839 -0.298 -9.276 1.00 0.00 C ATOM 126 C GLY A 9 -10.342 -0.114 -9.053 1.00 0.00 C ATOM 127 O GLY A 9 -11.102 -1.080 -9.097 1.00 0.00 O ATOM 0 H GLY A 9 -7.753 -0.101 -7.495 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.573 0.035 -10.279 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.585 -1.356 -9.214 1.00 0.00 H new ATOM 131 N VAL A 10 -10.725 1.132 -8.819 1.00 0.00 N ATOM 132 CA VAL A 10 -12.123 1.455 -8.588 1.00 0.00 C ATOM 133 C VAL A 10 -12.831 0.237 -7.991 1.00 0.00 C ATOM 134 O VAL A 10 -13.620 -0.420 -8.668 1.00 0.00 O ATOM 135 CB VAL A 10 -12.767 1.944 -9.887 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.197 1.201 -11.096 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.290 1.808 -9.828 1.00 0.00 C ATOM 0 H VAL A 10 -10.092 1.931 -8.784 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.214 2.269 -7.869 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.529 3.001 -10.002 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.672 1.568 -12.006 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.122 1.371 -11.154 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.390 0.133 -10.991 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.723 2.162 -10.763 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.556 0.762 -9.678 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.677 2.403 -9.001 1.00 0.00 H new ATOM 147 N SER A 11 -12.524 -0.026 -6.729 1.00 0.00 N ATOM 148 CA SER A 11 -13.120 -1.154 -6.034 1.00 0.00 C ATOM 149 C SER A 11 -12.206 -1.609 -4.895 1.00 0.00 C ATOM 150 O SER A 11 -12.682 -1.994 -3.828 1.00 0.00 O ATOM 151 CB SER A 11 -13.391 -2.314 -6.994 1.00 0.00 C ATOM 152 OG SER A 11 -13.126 -3.578 -6.392 1.00 0.00 O ATOM 0 H SER A 11 -11.870 0.523 -6.170 1.00 0.00 H new ATOM 0 HA SER A 11 -14.075 -0.833 -5.619 1.00 0.00 H new ATOM 0 HB2 SER A 11 -14.430 -2.279 -7.321 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.773 -2.200 -7.884 1.00 0.00 H new ATOM 0 HG SER A 11 -12.158 -3.726 -6.354 1.00 0.00 H new ATOM 158 N SER A 12 -10.909 -1.551 -5.160 1.00 0.00 N ATOM 159 CA SER A 12 -9.924 -1.953 -4.171 1.00 0.00 C ATOM 160 C SER A 12 -8.771 -0.949 -4.143 1.00 0.00 C ATOM 161 O SER A 12 -8.684 -0.073 -5.002 1.00 0.00 O ATOM 162 CB SER A 12 -9.396 -3.360 -4.460 1.00 0.00 C ATOM 163 OG SER A 12 -9.737 -3.799 -5.772 1.00 0.00 O ATOM 0 H SER A 12 -10.518 -1.231 -6.046 1.00 0.00 H new ATOM 0 HA SER A 12 -10.407 -1.969 -3.194 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.312 -3.371 -4.344 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.802 -4.057 -3.727 1.00 0.00 H new ATOM 0 HG SER A 12 -9.381 -4.700 -5.918 1.00 0.00 H new ATOM 169 N ALA A 13 -7.913 -1.108 -3.145 1.00 0.00 N ATOM 170 CA ALA A 13 -6.769 -0.226 -2.993 1.00 0.00 C ATOM 171 C ALA A 13 -5.494 -1.065 -2.889 1.00 0.00 C ATOM 172 O ALA A 13 -5.393 -2.005 -2.104 1.00 0.00 O ATOM 173 CB ALA A 13 -6.976 0.674 -1.773 1.00 0.00 C ATOM 0 H ALA A 13 -7.988 -1.835 -2.434 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.667 0.423 -3.863 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.117 1.336 -1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.878 1.270 -1.910 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.080 0.058 -0.880 1.00 0.00 H new ATOM 179 N TYR A 14 -4.508 -0.698 -3.712 1.00 0.00 N ATOM 180 CA TYR A 14 -3.237 -1.392 -3.737 1.00 0.00 C ATOM 181 C TYR A 14 -2.097 -0.386 -3.665 1.00 0.00 C ATOM 182 O TYR A 14 -2.251 0.724 -4.172 1.00 0.00 O ATOM 183 CB TYR A 14 -3.141 -2.228 -5.010 1.00 0.00 C ATOM 184 CG TYR A 14 -2.821 -1.415 -6.242 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.539 -0.881 -6.415 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.808 -1.196 -7.211 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.242 -0.128 -7.557 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.511 -0.443 -8.353 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.229 0.091 -8.527 1.00 0.00 C ATOM 190 OH TYR A 14 -1.940 0.825 -9.640 1.00 0.00 O ATOM 0 H TYR A 14 -4.575 0.080 -4.368 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.163 -2.055 -2.875 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.373 -2.990 -4.878 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.085 -2.750 -5.164 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.778 -1.050 -5.667 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.797 -1.608 -7.077 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.253 0.284 -7.690 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.272 -0.274 -9.101 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.735 0.880 -10.211 1.00 0.00 H new ATOM 200 N SER A 15 -0.994 -0.783 -3.048 1.00 0.00 N ATOM 201 CA SER A 15 0.153 0.101 -2.923 1.00 0.00 C ATOM 202 C SER A 15 1.447 -0.715 -2.945 1.00 0.00 C ATOM 203 O SER A 15 1.684 -1.533 -2.058 1.00 0.00 O ATOM 204 CB SER A 15 0.071 0.933 -1.642 1.00 0.00 C ATOM 205 OG SER A 15 0.366 2.307 -1.877 1.00 0.00 O ATOM 0 H SER A 15 -0.870 -1.705 -2.629 1.00 0.00 H new ATOM 0 HA SER A 15 0.150 0.787 -3.770 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.928 0.845 -1.216 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.768 0.534 -0.905 1.00 0.00 H new ATOM 0 HG SER A 15 0.301 2.804 -1.035 1.00 0.00 H new ATOM 211 N ASN A 16 2.251 -0.463 -3.967 1.00 0.00 N ATOM 212 CA ASN A 16 3.515 -1.164 -4.116 1.00 0.00 C ATOM 213 C ASN A 16 4.664 -0.158 -4.031 1.00 0.00 C ATOM 214 O ASN A 16 4.745 0.807 -4.787 1.00 0.00 O ATOM 215 CB ASN A 16 3.599 -1.865 -5.474 1.00 0.00 C ATOM 216 CG ASN A 16 2.276 -2.551 -5.820 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.506 -2.942 -4.959 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.057 -2.674 -7.126 1.00 0.00 N ATOM 0 H ASN A 16 2.052 0.217 -4.700 1.00 0.00 H new ATOM 0 HA ASN A 16 3.585 -1.907 -3.322 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.849 -1.139 -6.247 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.402 -2.602 -5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.202 -3.118 -7.460 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.744 -2.324 -7.794 1.00 0.00 H new ATOM 225 N TYR A 17 5.564 -0.410 -3.078 1.00 0.00 N ATOM 226 CA TYR A 17 6.712 0.450 -2.866 1.00 0.00 C ATOM 227 C TYR A 17 7.979 -0.390 -2.795 1.00 0.00 C ATOM 228 O TYR A 17 8.019 -1.343 -2.019 1.00 0.00 O ATOM 229 CB TYR A 17 6.518 1.247 -1.580 1.00 0.00 C ATOM 230 CG TYR A 17 7.193 2.597 -1.600 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.536 2.703 -1.981 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.476 3.744 -1.237 1.00 0.00 C ATOM 233 CE1 TYR A 17 9.162 3.956 -1.999 1.00 0.00 C ATOM 234 CE2 TYR A 17 7.101 4.996 -1.255 1.00 0.00 C ATOM 235 CZ TYR A 17 8.444 5.102 -1.636 1.00 0.00 C ATOM 236 OH TYR A 17 9.054 6.322 -1.654 1.00 0.00 O ATOM 0 H TYR A 17 5.512 -1.207 -2.443 1.00 0.00 H new ATOM 0 HA TYR A 17 6.809 1.147 -3.698 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.451 1.386 -1.406 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.905 0.668 -0.741 1.00 0.00 H new ATOM 0 HD1 TYR A 17 9.089 1.819 -2.261 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.440 3.662 -0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.198 4.038 -2.293 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.548 5.880 -0.975 1.00 0.00 H new ATOM 0 HH TYR A 17 8.415 7.011 -1.376 1.00 0.00 H new ATOM 246 N HIS A 18 8.975 -0.029 -3.592 1.00 0.00 N ATOM 247 CA HIS A 18 10.229 -0.764 -3.602 1.00 0.00 C ATOM 248 C HIS A 18 11.291 0.024 -2.833 1.00 0.00 C ATOM 249 O HIS A 18 11.221 1.249 -2.748 1.00 0.00 O ATOM 250 CB HIS A 18 10.655 -1.092 -5.034 1.00 0.00 C ATOM 251 CG HIS A 18 11.917 -1.916 -5.126 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.115 -3.260 -5.000 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.159 -1.359 -5.374 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.408 -3.510 -5.164 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.057 -2.334 -5.395 1.00 0.00 N flip ATOM 0 H HIS A 18 8.939 0.762 -4.235 1.00 0.00 H new ATOM 0 HA HIS A 18 10.098 -1.721 -3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.846 -1.629 -5.529 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.801 -0.161 -5.581 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.392 -3.955 -4.812 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.362 -0.309 -5.525 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.870 -4.485 -5.121 1.00 0.00 H new ATOM 263 N HIS A 19 12.252 -0.711 -2.292 1.00 0.00 N ATOM 264 CA HIS A 19 13.327 -0.097 -1.533 1.00 0.00 C ATOM 265 C HIS A 19 14.493 -1.080 -1.406 1.00 0.00 C ATOM 266 O HIS A 19 14.291 -2.248 -1.078 1.00 0.00 O ATOM 267 CB HIS A 19 12.821 0.400 -0.178 1.00 0.00 C ATOM 268 CG HIS A 19 13.254 1.806 0.162 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.575 2.987 0.101 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.523 2.109 0.624 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.384 3.959 0.505 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.593 3.416 0.829 1.00 0.00 N flip ATOM 0 H HIS A 19 12.308 -1.727 -2.365 1.00 0.00 H new ATOM 0 HA HIS A 19 13.694 0.782 -2.063 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.732 0.354 -0.170 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.174 -0.276 0.600 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.321 1.400 0.789 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.128 5.006 0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 19 15.408 3.927 1.169 1.00 0.00 H new ATOM 280 N GLY A 20 15.686 -0.571 -1.673 1.00 0.00 N ATOM 281 CA GLY A 20 16.884 -1.390 -1.593 1.00 0.00 C ATOM 282 C GLY A 20 17.995 -0.664 -0.832 1.00 0.00 C ATOM 283 O GLY A 20 19.166 -0.757 -1.197 1.00 0.00 O ATOM 0 H GLY A 20 15.849 0.398 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.653 -2.332 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.228 -1.637 -2.597 1.00 0.00 H new ATOM 287 N SER A 21 17.588 0.044 0.212 1.00 0.00 N ATOM 288 CA SER A 21 18.535 0.786 1.027 1.00 0.00 C ATOM 289 C SER A 21 18.266 0.525 2.510 1.00 0.00 C ATOM 290 O SER A 21 19.190 0.247 3.273 1.00 0.00 O ATOM 291 CB SER A 21 18.460 2.286 0.730 1.00 0.00 C ATOM 292 OG SER A 21 17.322 2.893 1.334 1.00 0.00 O ATOM 0 H SER A 21 16.616 0.119 0.512 1.00 0.00 H new ATOM 0 HA SER A 21 19.540 0.444 0.781 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.366 2.773 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.424 2.441 -0.348 1.00 0.00 H new ATOM 0 HG SER A 21 17.465 3.860 1.403 1.00 0.00 H new ATOM 298 N LYS A 22 16.996 0.624 2.875 1.00 0.00 N ATOM 299 CA LYS A 22 16.593 0.402 4.253 1.00 0.00 C ATOM 300 C LYS A 22 15.200 -0.231 4.278 1.00 0.00 C ATOM 301 O LYS A 22 14.487 -0.208 3.276 1.00 0.00 O ATOM 302 CB LYS A 22 16.693 1.700 5.056 1.00 0.00 C ATOM 303 CG LYS A 22 15.401 2.512 4.949 1.00 0.00 C ATOM 304 CD LYS A 22 15.427 3.712 5.898 1.00 0.00 C ATOM 305 CE LYS A 22 16.035 4.938 5.215 1.00 0.00 C ATOM 306 NZ LYS A 22 17.226 4.554 4.424 1.00 0.00 N ATOM 0 H LYS A 22 16.232 0.855 2.240 1.00 0.00 H new ATOM 0 HA LYS A 22 17.271 -0.300 4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.897 1.470 6.102 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.531 2.294 4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.268 2.858 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.547 1.876 5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.414 3.941 6.229 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.005 3.464 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.294 5.404 4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.313 5.679 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.675 5.408 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.902 4.054 5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.938 3.930 3.644 1.00 0.00 H new ATOM 319 N THR A 23 14.855 -0.780 5.433 1.00 0.00 N ATOM 320 CA THR A 23 13.560 -1.417 5.601 1.00 0.00 C ATOM 321 C THR A 23 12.442 -0.485 5.131 1.00 0.00 C ATOM 322 O THR A 23 12.595 0.735 5.152 1.00 0.00 O ATOM 323 CB THR A 23 13.426 -1.836 7.066 1.00 0.00 C ATOM 324 OG1 THR A 23 14.452 -2.810 7.244 1.00 0.00 O ATOM 325 CG2 THR A 23 12.132 -2.605 7.340 1.00 0.00 C ATOM 0 H THR A 23 15.450 -0.797 6.262 1.00 0.00 H new ATOM 0 HA THR A 23 13.476 -2.311 4.983 1.00 0.00 H new ATOM 0 HB THR A 23 13.463 -0.951 7.701 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.438 -3.135 8.169 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.087 -2.878 8.394 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.276 -1.977 7.091 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.109 -3.508 6.730 1.00 0.00 H new ATOM 333 N HIS A 24 11.341 -1.096 4.718 1.00 0.00 N ATOM 334 CA HIS A 24 10.197 -0.336 4.243 1.00 0.00 C ATOM 335 C HIS A 24 8.916 -1.144 4.464 1.00 0.00 C ATOM 336 O HIS A 24 8.958 -2.370 4.545 1.00 0.00 O ATOM 337 CB HIS A 24 10.390 0.082 2.784 1.00 0.00 C ATOM 338 CG HIS A 24 10.578 -1.076 1.833 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.668 -1.926 1.894 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.804 -1.515 0.800 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.545 -2.832 0.935 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.390 -2.575 0.258 1.00 0.00 N ATOM 0 H HIS A 24 11.217 -2.108 4.702 1.00 0.00 H new ATOM 0 HA HIS A 24 10.106 0.587 4.816 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.525 0.663 2.466 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.257 0.739 2.717 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.872 -1.075 0.478 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.238 -3.633 0.726 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.035 -3.110 -0.535 1.00 0.00 H new ATOM 351 N SER A 25 7.808 -0.423 4.555 1.00 0.00 N ATOM 352 CA SER A 25 6.518 -1.058 4.765 1.00 0.00 C ATOM 353 C SER A 25 5.418 -0.247 4.077 1.00 0.00 C ATOM 354 O SER A 25 5.413 0.981 4.144 1.00 0.00 O ATOM 355 CB SER A 25 6.214 -1.206 6.257 1.00 0.00 C ATOM 356 OG SER A 25 5.838 0.033 6.852 1.00 0.00 O ATOM 0 H SER A 25 7.777 0.594 4.487 1.00 0.00 H new ATOM 0 HA SER A 25 6.552 -2.056 4.328 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.412 -1.931 6.393 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.092 -1.602 6.768 1.00 0.00 H new ATOM 0 HG SER A 25 5.651 -0.105 7.804 1.00 0.00 H new ATOM 362 N ALA A 26 4.512 -0.967 3.432 1.00 0.00 N ATOM 363 CA ALA A 26 3.410 -0.329 2.732 1.00 0.00 C ATOM 364 C ALA A 26 2.095 -0.684 3.431 1.00 0.00 C ATOM 365 O ALA A 26 1.721 -1.854 3.500 1.00 0.00 O ATOM 366 CB ALA A 26 3.423 -0.756 1.263 1.00 0.00 C ATOM 0 H ALA A 26 4.518 -1.986 3.379 1.00 0.00 H new ATOM 0 HA ALA A 26 3.515 0.756 2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.596 -0.278 0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.366 -0.456 0.805 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.316 -1.839 1.198 1.00 0.00 H new ATOM 372 N THR A 27 1.430 0.347 3.930 1.00 0.00 N ATOM 373 CA THR A 27 0.166 0.159 4.620 1.00 0.00 C ATOM 374 C THR A 27 -0.969 0.836 3.849 1.00 0.00 C ATOM 375 O THR A 27 -0.843 1.988 3.436 1.00 0.00 O ATOM 376 CB THR A 27 0.325 0.682 6.050 1.00 0.00 C ATOM 377 OG1 THR A 27 1.599 0.192 6.458 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.656 0.028 7.025 1.00 0.00 C ATOM 0 H THR A 27 1.743 1.316 3.870 1.00 0.00 H new ATOM 0 HA THR A 27 -0.102 -0.896 4.672 1.00 0.00 H new ATOM 0 HB THR A 27 0.180 1.762 6.060 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.784 0.486 7.374 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.501 0.434 8.024 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.678 0.232 6.705 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.489 -1.049 7.041 1.00 0.00 H new ATOM 386 N VAL A 28 -2.052 0.092 3.678 1.00 0.00 N ATOM 387 CA VAL A 28 -3.208 0.606 2.963 1.00 0.00 C ATOM 388 C VAL A 28 -4.481 0.221 3.718 1.00 0.00 C ATOM 389 O VAL A 28 -4.703 -0.953 4.011 1.00 0.00 O ATOM 390 CB VAL A 28 -3.195 0.104 1.518 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.181 -1.425 1.469 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.380 0.668 0.731 1.00 0.00 C ATOM 0 H VAL A 28 -2.153 -0.863 4.022 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.175 1.694 2.915 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.280 0.462 1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.172 -1.756 0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.291 -1.797 1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.070 -1.813 1.966 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.347 0.296 -0.293 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.312 0.354 1.202 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.326 1.757 0.723 1.00 0.00 H new ATOM 402 N VAL A 29 -5.285 1.232 4.013 1.00 0.00 N ATOM 403 CA VAL A 29 -6.531 1.014 4.729 1.00 0.00 C ATOM 404 C VAL A 29 -7.708 1.312 3.798 1.00 0.00 C ATOM 405 O VAL A 29 -7.685 2.295 3.058 1.00 0.00 O ATOM 406 CB VAL A 29 -6.553 1.853 6.008 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.866 1.658 6.769 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.350 1.529 6.897 1.00 0.00 C ATOM 0 H VAL A 29 -5.098 2.205 3.769 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.617 -0.028 5.038 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.485 2.903 5.722 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.856 2.265 7.674 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.701 1.962 6.138 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.978 0.608 7.038 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.390 2.139 7.799 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.373 0.474 7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.429 1.743 6.355 1.00 0.00 H new ATOM 418 N ASN A 30 -8.708 0.447 3.865 1.00 0.00 N ATOM 419 CA ASN A 30 -9.892 0.605 3.038 1.00 0.00 C ATOM 420 C ASN A 30 -11.000 1.265 3.861 1.00 0.00 C ATOM 421 O ASN A 30 -11.608 0.625 4.717 1.00 0.00 O ATOM 422 CB ASN A 30 -10.409 -0.750 2.551 1.00 0.00 C ATOM 423 CG ASN A 30 -11.364 -0.580 1.368 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.413 0.453 0.720 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.117 -1.648 1.122 1.00 0.00 N ATOM 0 H ASN A 30 -8.723 -0.367 4.480 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.623 1.219 2.178 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.569 -1.379 2.257 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.921 -1.262 3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.786 -1.634 0.352 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.026 -2.481 1.703 1.00 0.00 H new ATOM 432 N ASN A 31 -11.230 2.538 3.571 1.00 0.00 N ATOM 433 CA ASN A 31 -12.254 3.292 4.274 1.00 0.00 C ATOM 434 C ASN A 31 -13.578 3.173 3.517 1.00 0.00 C ATOM 435 O ASN A 31 -13.956 4.078 2.775 1.00 0.00 O ATOM 436 CB ASN A 31 -11.887 4.775 4.355 1.00 0.00 C ATOM 437 CG ASN A 31 -12.573 5.445 5.548 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.249 4.814 6.343 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.361 6.756 5.627 1.00 0.00 N ATOM 0 H ASN A 31 -10.725 3.066 2.859 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.340 2.886 5.282 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.806 4.881 4.446 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.181 5.277 3.433 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.775 7.295 6.388 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.784 7.222 4.927 1.00 0.00 H new ATOM 446 N ASN A 32 -14.246 2.049 3.732 1.00 0.00 N ATOM 447 CA ASN A 32 -15.520 1.800 3.079 1.00 0.00 C ATOM 448 C ASN A 32 -16.252 0.673 3.811 1.00 0.00 C ATOM 449 O ASN A 32 -17.358 0.869 4.312 1.00 0.00 O ATOM 450 CB ASN A 32 -15.319 1.368 1.625 1.00 0.00 C ATOM 451 CG ASN A 32 -16.556 0.640 1.093 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.471 -0.385 0.438 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.706 1.227 1.410 1.00 0.00 N ATOM 0 H ASN A 32 -13.929 1.301 4.349 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.098 2.724 3.104 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.113 2.242 1.007 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.449 0.715 1.553 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.589 0.820 1.101 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.706 2.085 1.962 1.00 0.00 H new ATOM 460 N THR A 33 -15.605 -0.482 3.848 1.00 0.00 N ATOM 461 CA THR A 33 -16.180 -1.641 4.510 1.00 0.00 C ATOM 462 C THR A 33 -15.428 -1.942 5.808 1.00 0.00 C ATOM 463 O THR A 33 -15.905 -2.710 6.642 1.00 0.00 O ATOM 464 CB THR A 33 -16.170 -2.806 3.518 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.791 -3.143 3.393 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.578 -2.376 2.107 1.00 0.00 C ATOM 0 H THR A 33 -14.688 -0.641 3.430 1.00 0.00 H new ATOM 0 HA THR A 33 -17.213 -1.455 4.805 1.00 0.00 H new ATOM 0 HB THR A 33 -16.844 -3.588 3.869 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.693 -3.892 2.769 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.554 -3.240 1.442 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.586 -1.963 2.130 1.00 0.00 H new ATOM 0 HG23 THR A 33 -15.884 -1.619 1.742 1.00 0.00 H new ATOM 474 N GLY A 34 -14.265 -1.321 5.938 1.00 0.00 N ATOM 475 CA GLY A 34 -13.442 -1.513 7.120 1.00 0.00 C ATOM 476 C GLY A 34 -12.342 -2.544 6.861 1.00 0.00 C ATOM 477 O GLY A 34 -12.264 -3.561 7.549 1.00 0.00 O ATOM 0 H GLY A 34 -13.873 -0.684 5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -12.994 -0.564 7.413 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.065 -1.842 7.952 1.00 0.00 H new ATOM 481 N ARG A 35 -11.518 -2.246 5.866 1.00 0.00 N ATOM 482 CA ARG A 35 -10.426 -3.134 5.507 1.00 0.00 C ATOM 483 C ARG A 35 -9.081 -2.475 5.819 1.00 0.00 C ATOM 484 O ARG A 35 -9.002 -1.256 5.964 1.00 0.00 O ATOM 485 CB ARG A 35 -10.476 -3.496 4.022 1.00 0.00 C ATOM 486 CG ARG A 35 -10.366 -5.009 3.822 1.00 0.00 C ATOM 487 CD ARG A 35 -11.751 -5.658 3.773 1.00 0.00 C ATOM 488 NE ARG A 35 -12.000 -6.414 5.021 1.00 0.00 N ATOM 489 CZ ARG A 35 -13.213 -6.870 5.400 1.00 0.00 C ATOM 490 NH1 ARG A 35 -14.299 -6.651 4.629 1.00 0.00 N ATOM 491 NH2 ARG A 35 -13.320 -7.534 6.536 1.00 0.00 N ATOM 0 H ARG A 35 -11.585 -1.402 5.298 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.533 -4.045 6.095 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.408 -3.135 3.587 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.664 -2.996 3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.829 -5.219 2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.785 -5.445 4.634 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.516 -4.893 3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.819 -6.326 2.914 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.206 -6.602 5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.207 -6.138 3.752 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.212 -6.999 4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.494 -7.695 7.112 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.229 -7.886 6.838 1.00 0.00 H new ATOM 504 N GLN A 36 -8.057 -3.310 5.914 1.00 0.00 N ATOM 505 CA GLN A 36 -6.719 -2.824 6.206 1.00 0.00 C ATOM 506 C GLN A 36 -5.680 -3.897 5.876 1.00 0.00 C ATOM 507 O GLN A 36 -5.878 -5.072 6.181 1.00 0.00 O ATOM 508 CB GLN A 36 -6.604 -2.380 7.666 1.00 0.00 C ATOM 509 CG GLN A 36 -5.853 -3.421 8.498 1.00 0.00 C ATOM 510 CD GLN A 36 -6.636 -4.734 8.571 1.00 0.00 C ATOM 511 OE1 GLN A 36 -7.782 -4.826 8.162 1.00 0.00 O ATOM 512 NE2 GLN A 36 -5.956 -5.740 9.113 1.00 0.00 N ATOM 0 H GLN A 36 -8.127 -4.320 5.794 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.525 -1.954 5.579 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.084 -1.423 7.719 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.599 -2.226 8.082 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.872 -3.603 8.060 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.687 -3.036 9.504 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.999 -5.594 9.435 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.391 -6.658 9.207 1.00 0.00 H new ATOM 521 N GLY A 37 -4.595 -3.455 5.257 1.00 0.00 N ATOM 522 CA GLY A 37 -3.525 -4.363 4.882 1.00 0.00 C ATOM 523 C GLY A 37 -2.155 -3.750 5.182 1.00 0.00 C ATOM 524 O GLY A 37 -2.065 -2.595 5.595 1.00 0.00 O ATOM 0 H GLY A 37 -4.434 -2.480 5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.634 -5.302 5.424 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.598 -4.598 3.820 1.00 0.00 H new ATOM 528 N LYS A 38 -1.123 -4.552 4.963 1.00 0.00 N ATOM 529 CA LYS A 38 0.237 -4.103 5.206 1.00 0.00 C ATOM 530 C LYS A 38 1.214 -5.211 4.808 1.00 0.00 C ATOM 531 O LYS A 38 1.006 -6.376 5.144 1.00 0.00 O ATOM 532 CB LYS A 38 0.397 -3.633 6.653 1.00 0.00 C ATOM 533 CG LYS A 38 0.239 -4.801 7.629 1.00 0.00 C ATOM 534 CD LYS A 38 1.603 -5.348 8.055 1.00 0.00 C ATOM 535 CE LYS A 38 1.446 -6.494 9.056 1.00 0.00 C ATOM 536 NZ LYS A 38 1.825 -6.051 10.416 1.00 0.00 N ATOM 0 H LYS A 38 -1.202 -5.509 4.620 1.00 0.00 H new ATOM 0 HA LYS A 38 0.467 -3.236 4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.377 -3.175 6.784 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.345 -2.866 6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.316 -4.473 8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.345 -5.594 7.161 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.148 -5.698 7.179 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.196 -4.549 8.501 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.414 -6.845 9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.069 -7.336 8.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.712 -6.841 11.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.817 -5.737 10.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.213 -5.262 10.707 1.00 0.00 H new ATOM 549 N ASP A 39 2.258 -4.810 4.098 1.00 0.00 N ATOM 550 CA ASP A 39 3.267 -5.755 3.651 1.00 0.00 C ATOM 551 C ASP A 39 4.652 -5.242 4.050 1.00 0.00 C ATOM 552 O ASP A 39 5.369 -4.675 3.227 1.00 0.00 O ATOM 553 CB ASP A 39 3.240 -5.910 2.129 1.00 0.00 C ATOM 554 CG ASP A 39 2.032 -6.668 1.577 1.00 0.00 C ATOM 555 OD1 ASP A 39 0.876 -6.332 1.876 1.00 0.00 O ATOM 556 OD2 ASP A 39 2.318 -7.657 0.799 1.00 0.00 O ATOM 0 H ASP A 39 2.427 -3.843 3.821 1.00 0.00 H new ATOM 0 HA ASP A 39 3.057 -6.718 4.115 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.265 -4.918 1.678 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.148 -6.426 1.815 1.00 0.00 H new ATOM 562 N THR A 40 4.988 -5.460 5.313 1.00 0.00 N ATOM 563 CA THR A 40 6.274 -5.027 5.831 1.00 0.00 C ATOM 564 C THR A 40 7.384 -5.968 5.359 1.00 0.00 C ATOM 565 O THR A 40 7.229 -7.188 5.404 1.00 0.00 O ATOM 566 CB THR A 40 6.163 -4.935 7.355 1.00 0.00 C ATOM 567 OG1 THR A 40 5.125 -3.984 7.570 1.00 0.00 O ATOM 568 CG2 THR A 40 7.396 -4.292 7.993 1.00 0.00 C ATOM 0 H THR A 40 4.391 -5.931 5.993 1.00 0.00 H new ATOM 0 HA THR A 40 6.542 -4.042 5.449 1.00 0.00 H new ATOM 0 HB THR A 40 6.018 -5.932 7.770 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.985 -3.864 8.533 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.266 -4.251 9.074 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.279 -4.885 7.756 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.522 -3.282 7.604 1.00 0.00 H new ATOM 576 N GLN A 41 8.478 -5.366 4.916 1.00 0.00 N ATOM 577 CA GLN A 41 9.613 -6.136 4.435 1.00 0.00 C ATOM 578 C GLN A 41 10.919 -5.394 4.727 1.00 0.00 C ATOM 579 O GLN A 41 10.899 -4.242 5.160 1.00 0.00 O ATOM 580 CB GLN A 41 9.476 -6.439 2.942 1.00 0.00 C ATOM 581 CG GLN A 41 8.114 -7.062 2.631 1.00 0.00 C ATOM 582 CD GLN A 41 7.986 -8.446 3.269 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.820 -8.879 4.047 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.897 -9.115 2.898 1.00 0.00 N ATOM 0 H GLN A 41 8.603 -4.354 4.880 1.00 0.00 H new ATOM 0 HA GLN A 41 9.633 -7.088 4.965 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.599 -5.520 2.368 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.270 -7.118 2.631 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.320 -6.413 3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.984 -7.142 1.552 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.239 -8.694 2.242 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.721 -10.049 3.269 1.00 0.00 H new ATOM 593 N ARG A 42 12.022 -6.083 4.477 1.00 0.00 N ATOM 594 CA ARG A 42 13.335 -5.504 4.708 1.00 0.00 C ATOM 595 C ARG A 42 13.831 -4.795 3.447 1.00 0.00 C ATOM 596 O ARG A 42 13.074 -4.611 2.495 1.00 0.00 O ATOM 597 CB ARG A 42 14.347 -6.578 5.114 1.00 0.00 C ATOM 598 CG ARG A 42 14.796 -7.394 3.900 1.00 0.00 C ATOM 599 CD ARG A 42 14.867 -8.885 4.238 1.00 0.00 C ATOM 600 NE ARG A 42 16.269 -9.354 4.165 1.00 0.00 N ATOM 601 CZ ARG A 42 16.668 -10.600 4.497 1.00 0.00 C ATOM 602 NH1 ARG A 42 15.773 -11.514 4.927 1.00 0.00 N ATOM 603 NH2 ARG A 42 17.946 -10.911 4.393 1.00 0.00 N ATOM 0 H ARG A 42 12.034 -7.037 4.117 1.00 0.00 H new ATOM 0 HA ARG A 42 13.242 -4.784 5.521 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.213 -6.109 5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.902 -7.240 5.857 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.101 -7.237 3.075 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.773 -7.046 3.565 1.00 0.00 H new ATOM 0 HD2 ARG A 42 14.468 -9.059 5.237 1.00 0.00 H new ATOM 0 HD3 ARG A 42 14.248 -9.454 3.544 1.00 0.00 H new ATOM 0 HE ARG A 42 16.978 -8.695 3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 42 14.787 -11.265 5.003 1.00 0.00 H new ATOM 0 HH12 ARG A 42 16.083 -12.453 5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 42 18.615 -10.214 4.066 1.00 0.00 H new ATOM 0 HH22 ARG A 42 18.265 -11.848 4.640 1.00 0.00 H new ATOM 616 N ALA A 43 15.100 -4.416 3.480 1.00 0.00 N ATOM 617 CA ALA A 43 15.707 -3.731 2.352 1.00 0.00 C ATOM 618 C ALA A 43 15.880 -4.717 1.195 1.00 0.00 C ATOM 619 O ALA A 43 16.442 -5.796 1.374 1.00 0.00 O ATOM 620 CB ALA A 43 17.033 -3.104 2.787 1.00 0.00 C ATOM 0 H ALA A 43 15.725 -4.571 4.271 1.00 0.00 H new ATOM 0 HA ALA A 43 15.064 -2.923 2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.488 -2.590 1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.852 -2.390 3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.706 -3.885 3.141 1.00 0.00 H new ATOM 626 N GLY A 44 15.387 -4.311 0.034 1.00 0.00 N ATOM 627 CA GLY A 44 15.480 -5.146 -1.152 1.00 0.00 C ATOM 628 C GLY A 44 14.280 -6.089 -1.253 1.00 0.00 C ATOM 629 O GLY A 44 14.403 -7.286 -0.996 1.00 0.00 O ATOM 0 H GLY A 44 14.922 -3.415 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.529 -4.517 -2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.402 -5.727 -1.121 1.00 0.00 H new ATOM 633 N VAL A 45 13.146 -5.515 -1.628 1.00 0.00 N ATOM 634 CA VAL A 45 11.925 -6.290 -1.767 1.00 0.00 C ATOM 635 C VAL A 45 10.801 -5.378 -2.264 1.00 0.00 C ATOM 636 O VAL A 45 10.912 -4.155 -2.193 1.00 0.00 O ATOM 637 CB VAL A 45 11.592 -6.982 -0.444 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.795 -6.054 0.476 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.840 -8.293 -0.685 1.00 0.00 C ATOM 0 H VAL A 45 13.047 -4.522 -1.840 1.00 0.00 H new ATOM 0 HA VAL A 45 12.055 -7.079 -2.508 1.00 0.00 H new ATOM 0 HB VAL A 45 12.532 -7.221 0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.572 -6.571 1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.382 -5.160 0.688 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.863 -5.769 -0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.615 -8.765 0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.910 -8.087 -1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.458 -8.962 -1.283 1.00 0.00 H new ATOM 649 N TRP A 46 9.745 -6.008 -2.755 1.00 0.00 N ATOM 650 CA TRP A 46 8.602 -5.269 -3.264 1.00 0.00 C ATOM 651 C TRP A 46 7.445 -5.451 -2.280 1.00 0.00 C ATOM 652 O TRP A 46 6.908 -6.549 -2.142 1.00 0.00 O ATOM 653 CB TRP A 46 8.252 -5.712 -4.686 1.00 0.00 C ATOM 654 CG TRP A 46 8.932 -4.887 -5.780 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.045 -5.182 -6.465 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.494 -3.610 -6.292 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.356 -4.194 -7.376 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.383 -3.207 -7.267 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.384 -2.822 -5.941 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.253 -2.005 -7.973 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.269 -1.623 -6.656 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.155 -1.203 -7.641 1.00 0.00 C ATOM 0 H TRP A 46 9.656 -7.023 -2.811 1.00 0.00 H new ATOM 0 HA TRP A 46 8.832 -4.206 -3.338 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.531 -6.759 -4.808 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.172 -5.652 -4.819 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.626 -6.081 -6.322 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.153 -4.189 -8.012 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.676 -3.118 -5.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.962 -1.712 -8.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.433 -0.979 -6.426 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.997 -0.262 -8.148 1.00 0.00 H new ATOM 673 N ALA A 47 7.095 -4.356 -1.620 1.00 0.00 N ATOM 674 CA ALA A 47 6.012 -4.381 -0.651 1.00 0.00 C ATOM 675 C ALA A 47 4.703 -4.002 -1.347 1.00 0.00 C ATOM 676 O ALA A 47 4.456 -2.827 -1.616 1.00 0.00 O ATOM 677 CB ALA A 47 6.345 -3.445 0.512 1.00 0.00 C ATOM 0 H ALA A 47 7.542 -3.447 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 47 5.889 -5.382 -0.238 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.533 -3.464 1.238 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.268 -3.773 0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.472 -2.430 0.137 1.00 0.00 H new ATOM 683 N LYS A 48 3.898 -5.018 -1.619 1.00 0.00 N ATOM 684 CA LYS A 48 2.621 -4.806 -2.278 1.00 0.00 C ATOM 685 C LYS A 48 1.488 -5.108 -1.295 1.00 0.00 C ATOM 686 O LYS A 48 1.323 -6.247 -0.862 1.00 0.00 O ATOM 687 CB LYS A 48 2.544 -5.619 -3.572 1.00 0.00 C ATOM 688 CG LYS A 48 3.912 -5.695 -4.254 1.00 0.00 C ATOM 689 CD LYS A 48 3.792 -5.430 -5.756 1.00 0.00 C ATOM 690 CE LYS A 48 3.893 -6.732 -6.552 1.00 0.00 C ATOM 691 NZ LYS A 48 2.590 -7.065 -7.170 1.00 0.00 N ATOM 0 H LYS A 48 4.106 -5.991 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 48 2.516 -3.763 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.187 -6.625 -3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.821 -5.164 -4.249 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.587 -4.966 -3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.350 -6.679 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.840 -4.943 -5.968 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.578 -4.744 -6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.654 -6.634 -7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.208 -7.543 -5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.677 -7.952 -7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.872 -7.179 -6.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.304 -6.298 -7.812 1.00 0.00 H new ATOM 704 N ALA A 49 0.736 -4.066 -0.971 1.00 0.00 N ATOM 705 CA ALA A 49 -0.377 -4.205 -0.047 1.00 0.00 C ATOM 706 C ALA A 49 -1.693 -4.078 -0.817 1.00 0.00 C ATOM 707 O ALA A 49 -1.774 -3.339 -1.797 1.00 0.00 O ATOM 708 CB ALA A 49 -0.249 -3.162 1.066 1.00 0.00 C ATOM 0 H ALA A 49 0.876 -3.122 -1.332 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.365 -5.188 0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.084 -3.266 1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.688 -3.314 1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.261 -2.163 0.631 1.00 0.00 H new ATOM 714 N THR A 50 -2.691 -4.809 -0.344 1.00 0.00 N ATOM 715 CA THR A 50 -3.999 -4.788 -0.976 1.00 0.00 C ATOM 716 C THR A 50 -5.102 -4.935 0.075 1.00 0.00 C ATOM 717 O THR A 50 -4.907 -5.591 1.097 1.00 0.00 O ATOM 718 CB THR A 50 -4.027 -5.884 -2.043 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.942 -5.172 -3.274 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.379 -6.596 -2.116 1.00 0.00 C ATOM 0 H THR A 50 -2.620 -5.420 0.470 1.00 0.00 H new ATOM 0 HA THR A 50 -4.185 -3.832 -1.466 1.00 0.00 H new ATOM 0 HB THR A 50 -3.244 -6.613 -1.835 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.952 -5.807 -4.020 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.345 -7.364 -2.889 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.599 -7.059 -1.154 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.158 -5.873 -2.357 1.00 0.00 H new ATOM 728 N VAL A 51 -6.236 -4.313 -0.213 1.00 0.00 N ATOM 729 CA VAL A 51 -7.369 -4.366 0.695 1.00 0.00 C ATOM 730 C VAL A 51 -8.604 -3.795 -0.005 1.00 0.00 C ATOM 731 O VAL A 51 -8.495 -2.872 -0.811 1.00 0.00 O ATOM 732 CB VAL A 51 -7.031 -3.639 1.998 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.522 -4.620 3.056 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.016 -2.521 1.754 1.00 0.00 C ATOM 0 H VAL A 51 -6.394 -3.770 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.595 -5.398 0.964 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.947 -3.184 2.376 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.289 -4.078 3.973 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.291 -5.365 3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.624 -5.117 2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.793 -2.020 2.696 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.100 -2.945 1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.431 -1.800 1.049 1.00 0.00 H new ATOM 744 N GLY A 52 -9.752 -4.368 0.329 1.00 0.00 N ATOM 745 CA GLY A 52 -11.006 -3.928 -0.258 1.00 0.00 C ATOM 746 C GLY A 52 -11.245 -4.601 -1.611 1.00 0.00 C ATOM 747 O GLY A 52 -10.514 -5.515 -1.991 1.00 0.00 O ATOM 0 H GLY A 52 -9.839 -5.133 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.829 -4.160 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.992 -2.845 -0.384 1.00 0.00 H new ATOM 751 N ARG A 53 -12.270 -4.124 -2.301 1.00 0.00 N ATOM 752 CA ARG A 53 -12.615 -4.668 -3.603 1.00 0.00 C ATOM 753 C ARG A 53 -14.134 -4.741 -3.763 1.00 0.00 C ATOM 754 O ARG A 53 -14.769 -5.674 -3.272 1.00 0.00 O ATOM 755 CB ARG A 53 -12.021 -6.066 -3.790 1.00 0.00 C ATOM 756 CG ARG A 53 -12.677 -6.787 -4.970 1.00 0.00 C ATOM 757 CD ARG A 53 -12.219 -6.189 -6.301 1.00 0.00 C ATOM 758 NE ARG A 53 -13.380 -6.005 -7.200 1.00 0.00 N ATOM 759 CZ ARG A 53 -13.299 -5.492 -8.446 1.00 0.00 C ATOM 760 NH1 ARG A 53 -12.108 -5.108 -8.953 1.00 0.00 N ATOM 761 NH2 ARG A 53 -14.402 -5.373 -9.162 1.00 0.00 N ATOM 0 H ARG A 53 -12.873 -3.366 -1.982 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.199 -4.004 -4.361 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.947 -5.989 -3.958 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.161 -6.649 -2.880 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.426 -7.847 -4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.761 -6.714 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -11.727 -5.232 -6.129 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.486 -6.845 -6.770 1.00 0.00 H new ATOM 0 HE ARG A 53 -14.299 -6.283 -6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.261 -5.205 -8.394 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.056 -4.721 -9.895 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.297 -5.667 -8.772 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.359 -4.987 -10.105 1.00 0.00 H new ATOM 774 N ASN A 54 -14.674 -3.746 -4.451 1.00 0.00 N ATOM 775 CA ASN A 54 -16.107 -3.686 -4.681 1.00 0.00 C ATOM 776 C ASN A 54 -16.398 -2.680 -5.797 1.00 0.00 C ATOM 777 O ASN A 54 -16.723 -3.069 -6.918 1.00 0.00 O ATOM 778 CB ASN A 54 -16.848 -3.224 -3.424 1.00 0.00 C ATOM 779 CG ASN A 54 -17.418 -4.417 -2.655 1.00 0.00 C ATOM 780 OD1 ASN A 54 -18.074 -5.288 -3.416 1.00 0.00 O flip ATOM 781 ND2 ASN A 54 -17.272 -4.539 -1.450 1.00 0.00 N flip ATOM 0 H ASN A 54 -14.144 -2.974 -4.857 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.447 -4.685 -4.954 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.168 -2.664 -2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.655 -2.546 -3.702 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -16.757 -3.833 -0.925 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -17.665 -5.347 -0.968 1.00 0.00 H new ATOM 788 N LEU A 55 -16.271 -1.408 -5.452 1.00 0.00 N ATOM 789 CA LEU A 55 -16.517 -0.344 -6.410 1.00 0.00 C ATOM 790 C LEU A 55 -16.774 0.964 -5.659 1.00 0.00 C ATOM 791 O LEU A 55 -17.462 0.974 -4.639 1.00 0.00 O ATOM 792 CB LEU A 55 -17.645 -0.735 -7.367 1.00 0.00 C ATOM 793 CG LEU A 55 -18.390 0.422 -8.036 1.00 0.00 C ATOM 794 CD1 LEU A 55 -17.813 0.718 -9.421 1.00 0.00 C ATOM 795 CD2 LEU A 55 -19.894 0.149 -8.087 1.00 0.00 C ATOM 0 H LEU A 55 -16.001 -1.090 -4.521 1.00 0.00 H new ATOM 0 HA LEU A 55 -15.639 -0.185 -7.036 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.228 -1.372 -8.147 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.368 -1.337 -6.817 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.246 1.317 -7.430 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.361 1.544 -9.874 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -16.761 0.988 -9.327 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -17.905 -0.167 -10.050 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.400 0.987 -8.567 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.079 -0.762 -8.657 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -20.276 0.027 -7.074 1.00 0.00 H new ATOM 807 N THR A 56 -16.208 2.037 -6.193 1.00 0.00 N ATOM 808 CA THR A 56 -16.368 3.347 -5.586 1.00 0.00 C ATOM 809 C THR A 56 -16.133 3.268 -4.076 1.00 0.00 C ATOM 810 O THR A 56 -17.030 2.893 -3.323 1.00 0.00 O ATOM 811 CB THR A 56 -17.754 3.875 -5.958 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.635 2.809 -5.616 1.00 0.00 O ATOM 813 CG2 THR A 56 -17.933 4.037 -7.469 1.00 0.00 C ATOM 0 H THR A 56 -15.638 2.025 -7.039 1.00 0.00 H new ATOM 0 HA THR A 56 -15.625 4.050 -5.962 1.00 0.00 H new ATOM 0 HB THR A 56 -17.920 4.835 -5.468 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.335 2.392 -4.781 1.00 0.00 H new ATOM 0 HG21 THR A 56 -18.934 4.414 -7.678 1.00 0.00 H new ATOM 0 HG22 THR A 56 -17.193 4.741 -7.850 1.00 0.00 H new ATOM 0 HG23 THR A 56 -17.800 3.071 -7.957 1.00 0.00 H new ATOM 821 N GLU A 57 -14.921 3.626 -3.678 1.00 0.00 N ATOM 822 CA GLU A 57 -14.556 3.600 -2.272 1.00 0.00 C ATOM 823 C GLU A 57 -13.235 4.339 -2.052 1.00 0.00 C ATOM 824 O GLU A 57 -12.408 4.424 -2.959 1.00 0.00 O ATOM 825 CB GLU A 57 -14.473 2.163 -1.754 1.00 0.00 C ATOM 826 CG GLU A 57 -13.519 1.326 -2.609 1.00 0.00 C ATOM 827 CD GLU A 57 -14.231 0.774 -3.846 1.00 0.00 C ATOM 828 OE1 GLU A 57 -14.115 1.351 -4.937 1.00 0.00 O ATOM 829 OE2 GLU A 57 -14.925 -0.294 -3.643 1.00 0.00 O ATOM 0 H GLU A 57 -14.179 3.936 -4.305 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.334 4.112 -1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.132 2.165 -0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.465 1.712 -1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.670 1.936 -2.916 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.122 0.502 -2.016 1.00 0.00 H new ATOM 837 N LYS A 58 -13.077 4.856 -0.842 1.00 0.00 N ATOM 838 CA LYS A 58 -11.870 5.586 -0.492 1.00 0.00 C ATOM 839 C LYS A 58 -10.861 4.623 0.136 1.00 0.00 C ATOM 840 O LYS A 58 -11.222 3.521 0.548 1.00 0.00 O ATOM 841 CB LYS A 58 -12.209 6.786 0.395 1.00 0.00 C ATOM 842 CG LYS A 58 -13.171 7.740 -0.317 1.00 0.00 C ATOM 843 CD LYS A 58 -14.046 8.488 0.690 1.00 0.00 C ATOM 844 CE LYS A 58 -15.529 8.336 0.347 1.00 0.00 C ATOM 845 NZ LYS A 58 -16.289 9.526 0.792 1.00 0.00 N ATOM 0 H LYS A 58 -13.765 4.784 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.402 6.000 -1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.658 6.439 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.295 7.317 0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -12.605 8.455 -0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.802 7.179 -1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -13.860 8.105 1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.777 9.544 0.697 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -15.648 8.203 -0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -15.929 7.442 0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -17.294 9.406 0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -16.190 9.636 1.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -15.918 10.373 0.316 1.00 0.00 H new ATOM 858 N ALA A 59 -9.616 5.073 0.190 1.00 0.00 N ATOM 859 CA ALA A 59 -8.552 4.264 0.761 1.00 0.00 C ATOM 860 C ALA A 59 -7.436 5.181 1.266 1.00 0.00 C ATOM 861 O ALA A 59 -7.244 6.277 0.742 1.00 0.00 O ATOM 862 CB ALA A 59 -8.056 3.263 -0.284 1.00 0.00 C ATOM 0 H ALA A 59 -9.320 5.987 -0.152 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.919 3.691 1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.258 2.656 0.144 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.879 2.617 -0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.677 3.802 -1.152 1.00 0.00 H new ATOM 868 N SER A 60 -6.730 4.698 2.278 1.00 0.00 N ATOM 869 CA SER A 60 -5.639 5.461 2.860 1.00 0.00 C ATOM 870 C SER A 60 -4.312 4.736 2.628 1.00 0.00 C ATOM 871 O SER A 60 -4.117 3.621 3.110 1.00 0.00 O ATOM 872 CB SER A 60 -5.864 5.690 4.356 1.00 0.00 C ATOM 873 OG SER A 60 -7.008 4.990 4.837 1.00 0.00 O ATOM 0 H SER A 60 -6.892 3.788 2.710 1.00 0.00 H new ATOM 0 HA SER A 60 -5.604 6.435 2.372 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.982 5.367 4.909 1.00 0.00 H new ATOM 0 HB3 SER A 60 -5.985 6.757 4.545 1.00 0.00 H new ATOM 0 HG SER A 60 -7.116 5.160 5.796 1.00 0.00 H new ATOM 879 N PHE A 61 -3.434 5.398 1.889 1.00 0.00 N ATOM 880 CA PHE A 61 -2.131 4.830 1.587 1.00 0.00 C ATOM 881 C PHE A 61 -1.041 5.467 2.452 1.00 0.00 C ATOM 882 O PHE A 61 -0.899 6.685 2.531 1.00 0.00 O ATOM 883 CB PHE A 61 -1.841 5.135 0.116 1.00 0.00 C ATOM 884 CG PHE A 61 -2.983 4.766 -0.833 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.111 3.487 -1.277 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.869 5.717 -1.232 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.171 3.144 -2.158 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.929 5.374 -2.113 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.058 4.095 -2.557 1.00 0.00 C ATOM 0 H PHE A 61 -3.599 6.322 1.490 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.136 3.759 1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.625 6.198 0.012 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.943 4.596 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.407 2.732 -0.960 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.767 6.733 -0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.273 2.128 -2.511 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.633 6.129 -2.430 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.865 3.834 -3.226 1.00 0.00 H new ATOM 899 N TYR A 62 -0.264 4.602 3.108 1.00 0.00 N ATOM 900 CA TYR A 62 0.812 5.046 3.970 1.00 0.00 C ATOM 901 C TYR A 62 2.092 4.297 3.626 1.00 0.00 C ATOM 902 O TYR A 62 2.047 3.243 2.996 1.00 0.00 O ATOM 903 CB TYR A 62 0.424 4.812 5.427 1.00 0.00 C ATOM 904 CG TYR A 62 -0.939 5.357 5.783 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.221 6.715 5.593 1.00 0.00 C ATOM 906 CD2 TYR A 62 -1.920 4.504 6.302 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.485 7.220 5.923 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.183 5.009 6.632 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.466 6.367 6.443 1.00 0.00 C ATOM 910 OH TYR A 62 -4.696 6.859 6.765 1.00 0.00 O ATOM 0 H TYR A 62 -0.368 3.589 3.052 1.00 0.00 H new ATOM 0 HA TYR A 62 0.987 6.111 3.820 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.443 3.742 5.632 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.171 5.274 6.072 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.464 7.373 5.192 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.702 3.456 6.448 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.703 8.268 5.776 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.940 4.351 7.033 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.258 6.135 7.111 1.00 0.00 H new ATOM 920 N TYR A 63 3.236 4.844 4.043 1.00 0.00 N ATOM 921 CA TYR A 63 4.519 4.227 3.776 1.00 0.00 C ATOM 922 C TYR A 63 5.560 4.756 4.752 1.00 0.00 C ATOM 923 O TYR A 63 5.255 5.681 5.503 1.00 0.00 O ATOM 924 CB TYR A 63 4.931 4.517 2.336 1.00 0.00 C ATOM 925 CG TYR A 63 4.509 5.883 1.851 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.392 6.943 2.759 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.234 6.091 0.495 1.00 0.00 C ATOM 928 CE1 TYR A 63 4.000 8.209 2.310 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.842 7.357 0.046 1.00 0.00 C ATOM 930 CZ TYR A 63 3.725 8.417 0.953 1.00 0.00 C ATOM 931 OH TYR A 63 3.343 9.651 0.516 1.00 0.00 O ATOM 0 H TYR A 63 3.290 5.717 4.568 1.00 0.00 H new ATOM 0 HA TYR A 63 4.442 3.148 3.908 1.00 0.00 H new ATOM 0 HB2 TYR A 63 6.014 4.429 2.252 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.498 3.759 1.683 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.604 6.783 3.806 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.324 5.274 -0.206 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.910 9.026 3.010 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.630 7.516 -1.001 1.00 0.00 H new ATOM 0 HH TYR A 63 3.192 9.623 -0.452 1.00 0.00 H new ATOM 941 N ASN A 64 6.749 4.172 4.726 1.00 0.00 N ATOM 942 CA ASN A 64 7.813 4.601 5.617 1.00 0.00 C ATOM 943 C ASN A 64 9.075 3.787 5.326 1.00 0.00 C ATOM 944 O ASN A 64 9.079 2.938 4.436 1.00 0.00 O ATOM 945 CB ASN A 64 7.431 4.374 7.081 1.00 0.00 C ATOM 946 CG ASN A 64 6.771 5.620 7.675 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.685 5.575 8.228 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.486 6.732 7.530 1.00 0.00 N ATOM 0 H ASN A 64 6.999 3.405 4.102 1.00 0.00 H new ATOM 0 HA ASN A 64 7.984 5.664 5.450 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.750 3.527 7.156 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.320 4.119 7.657 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.132 7.617 7.893 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.389 6.700 7.056 1.00 0.00 H new ATOM 955 N PHE A 65 10.116 4.074 6.094 1.00 0.00 N ATOM 956 CA PHE A 65 11.382 3.379 5.930 1.00 0.00 C ATOM 957 C PHE A 65 12.243 3.502 7.189 1.00 0.00 C ATOM 958 O PHE A 65 12.154 4.494 7.911 1.00 0.00 O ATOM 959 CB PHE A 65 12.110 4.046 4.761 1.00 0.00 C ATOM 960 CG PHE A 65 11.196 4.853 3.837 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.571 4.241 2.796 1.00 0.00 C ATOM 962 CD2 PHE A 65 11.008 6.182 4.057 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.722 4.990 1.938 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.159 6.931 3.200 1.00 0.00 C ATOM 965 CZ PHE A 65 9.534 6.319 2.158 1.00 0.00 C ATOM 0 H PHE A 65 10.109 4.778 6.832 1.00 0.00 H new ATOM 0 HA PHE A 65 11.204 2.319 5.747 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.883 4.705 5.156 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.615 3.278 4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.720 3.186 2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.505 6.668 4.884 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.226 4.504 1.111 1.00 0.00 H new ATOM 0 HE2 PHE A 65 10.009 7.986 3.375 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.889 6.888 1.506 1.00 0.00 H new ATOM 975 N TRP A 66 13.056 2.480 7.413 1.00 0.00 N ATOM 976 CA TRP A 66 13.931 2.462 8.572 1.00 0.00 C ATOM 977 C TRP A 66 14.945 1.332 8.381 1.00 0.00 C ATOM 978 O TRP A 66 16.089 1.438 8.822 1.00 0.00 O ATOM 979 CB TRP A 66 13.125 2.328 9.866 1.00 0.00 C ATOM 980 CG TRP A 66 12.467 0.960 10.051 1.00 0.00 C ATOM 981 CD1 TRP A 66 13.017 -0.163 10.533 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.102 0.613 9.735 1.00 0.00 C ATOM 983 NE1 TRP A 66 12.111 -1.203 10.551 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.909 -0.717 10.050 1.00 0.00 C ATOM 985 CE3 TRP A 66 10.064 1.397 9.200 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.690 -1.379 9.866 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.852 0.720 9.022 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.642 -0.618 9.335 1.00 0.00 C ATOM 0 H TRP A 66 13.127 1.659 6.812 1.00 0.00 H new ATOM 0 HA TRP A 66 14.471 3.404 8.662 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.783 2.521 10.713 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.352 3.096 9.882 1.00 0.00 H new ATOM 0 HD1 TRP A 66 14.041 -0.244 10.866 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.290 -2.154 10.873 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.192 2.439 8.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.564 -2.421 10.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 8.022 1.276 8.613 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.675 -1.068 9.169 1.00 0.00 H new