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 -140:sc= -9.61! USER MOD Set 1.2: A 28 ASN : amide:sc= -13.3! C(o=-38!,f=-46!) USER MOD Set 1.3: A 29 CYS SG : rot -55:sc= -7.43! USER MOD Set 1.4: A 59 CYS SG : rot 57:sc= -7.85! USER MOD Set 2.1: A 4 TYR OH : rot 161:sc= -2.05! USER MOD Set 2.2: A 15 TYR OH : rot 45:sc= -0.755! USER MOD Single : A 3 SER OG : rot 41:sc= 0.184 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 -140:sc= -1.05 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.38) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 16 ASN : amide:sc= -1.9! C(o=-1.9!,f=-4.4!) USER MOD Single : A 17 LYS NZ :NH3+ -141:sc= -0.279 (180deg=-1.4!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0667 USER MOD Single : A 30 GLN : amide:sc= -8.71! C(o=-8.7!,f=-16!) USER MOD Single : A 31 LYS NZ :NH3+ 159:sc= -0.15 (180deg=-1.08) USER MOD Single : A 34 SER OG : rot 180:sc= 0.104 USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= -6.65! (180deg=-8.25!) USER MOD Single : A 39 GLN :FLIP amide:sc= -2.57! C(o=-6.4!,f=-2.6!) USER MOD Single : A 41 HIS : no HD1:sc= -20.5! C(o=-20!,f=-22!) USER MOD Single : A 44 LYS NZ :NH3+ 164:sc= -0.142! (180deg=-0.898!) USER MOD Single : A 45 LYS NZ :NH3+ 158:sc= 1.26 (180deg=0.709) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 49 HIS : no HD1:sc= -3.92! C(o=-3.9!,f=-9.6!) USER MOD Single : A 50 ASN : amide:sc= -4.5! C(o=-4.5!,f=-6.3!) USER MOD Single : A 56 THR OG1 : rot -25:sc= -1.05! USER MOD Single : A 60 MET CE :methyl -155:sc= -0.238 (180deg=-1.47!) USER MOD ----------------------------------------------------------------- ATOM 28 N SER A 3 53.252 -3.177 -10.550 1.00 2.20 N ATOM 29 CA SER A 3 51.787 -3.349 -10.758 1.00 2.14 C ATOM 30 C SER A 3 51.004 -2.340 -9.918 1.00 2.06 C ATOM 31 O SER A 3 50.087 -1.715 -10.412 1.00 2.37 O ATOM 32 CB SER A 3 51.383 -4.760 -10.334 1.00 2.93 C ATOM 33 OG SER A 3 52.170 -5.709 -11.041 1.00 3.02 O ATOM 0 HA SER A 3 51.562 -3.188 -11.812 1.00 2.14 H new ATOM 0 HB2 SER A 3 51.523 -4.883 -9.260 1.00 2.93 H new ATOM 0 HB3 SER A 3 50.325 -4.924 -10.538 1.00 2.93 H new ATOM 0 HG SER A 3 53.097 -5.394 -11.089 1.00 3.02 H new ATOM 39 N TYR A 4 51.358 -2.117 -8.683 1.00 1.78 N ATOM 40 CA TYR A 4 50.609 -1.084 -7.922 1.00 1.89 C ATOM 41 C TYR A 4 51.556 -0.388 -6.940 1.00 1.54 C ATOM 42 O TYR A 4 52.374 -1.024 -6.309 1.00 1.32 O ATOM 43 CB TYR A 4 49.435 -1.720 -7.182 1.00 2.08 C ATOM 44 CG TYR A 4 48.599 -0.621 -6.582 1.00 1.84 C ATOM 45 CD1 TYR A 4 47.613 -0.017 -7.363 1.00 2.21 C ATOM 46 CD2 TYR A 4 48.801 -0.205 -5.261 1.00 1.60 C ATOM 47 CE1 TYR A 4 46.825 1.005 -6.829 1.00 2.50 C ATOM 48 CE2 TYR A 4 48.013 0.817 -4.725 1.00 1.77 C ATOM 49 CZ TYR A 4 47.024 1.424 -5.509 1.00 2.32 C ATOM 50 OH TYR A 4 46.245 2.434 -4.981 1.00 2.85 O ATOM 0 H TYR A 4 52.110 -2.590 -8.181 1.00 1.78 H new ATOM 0 HA TYR A 4 50.210 -0.342 -8.614 1.00 1.89 H new ATOM 0 HB2 TYR A 4 48.836 -2.321 -7.866 1.00 2.08 H new ATOM 0 HB3 TYR A 4 49.797 -2.390 -6.402 1.00 2.08 H new ATOM 0 HD1 TYR A 4 47.459 -0.340 -8.382 1.00 2.21 H new ATOM 0 HD2 TYR A 4 49.564 -0.673 -4.657 1.00 1.60 H new ATOM 0 HE1 TYR A 4 46.062 1.472 -7.435 1.00 2.50 H new ATOM 0 HE2 TYR A 4 48.167 1.139 -3.706 1.00 1.77 H new ATOM 0 HH TYR A 4 46.290 2.404 -4.002 1.00 2.85 H new ATOM 60 N SER A 5 51.458 0.906 -6.798 1.00 1.61 N ATOM 61 CA SER A 5 52.365 1.604 -5.842 1.00 1.32 C ATOM 62 C SER A 5 51.726 2.887 -5.313 1.00 1.17 C ATOM 63 O SER A 5 50.810 3.428 -5.899 1.00 1.32 O ATOM 64 CB SER A 5 53.672 1.928 -6.548 1.00 1.57 C ATOM 65 OG SER A 5 53.437 2.901 -7.557 1.00 1.92 O ATOM 0 H SER A 5 50.798 1.504 -7.295 1.00 1.61 H new ATOM 0 HA SER A 5 52.552 0.949 -4.991 1.00 1.32 H new ATOM 0 HB2 SER A 5 54.402 2.302 -5.830 1.00 1.57 H new ATOM 0 HB3 SER A 5 54.093 1.025 -6.990 1.00 1.57 H new ATOM 0 HG SER A 5 54.280 3.111 -8.011 1.00 1.92 H new ATOM 71 N LEU A 6 52.230 3.392 -4.219 1.00 0.99 N ATOM 72 CA LEU A 6 51.683 4.660 -3.660 1.00 0.94 C ATOM 73 C LEU A 6 52.715 5.771 -3.848 1.00 0.98 C ATOM 74 O LEU A 6 53.890 5.578 -3.604 1.00 1.08 O ATOM 75 CB LEU A 6 51.379 4.462 -2.176 1.00 0.98 C ATOM 76 CG LEU A 6 50.398 3.299 -2.014 1.00 1.16 C ATOM 77 CD1 LEU A 6 50.063 3.108 -0.533 1.00 1.73 C ATOM 78 CD2 LEU A 6 49.115 3.614 -2.787 1.00 1.74 C ATOM 0 H LEU A 6 52.998 2.980 -3.688 1.00 0.99 H new ATOM 0 HA LEU A 6 50.763 4.936 -4.176 1.00 0.94 H new ATOM 0 HB2 LEU A 6 52.299 4.256 -1.628 1.00 0.98 H new ATOM 0 HB3 LEU A 6 50.954 5.373 -1.755 1.00 0.98 H new ATOM 0 HG LEU A 6 50.850 2.386 -2.401 1.00 1.16 H new ATOM 0 HD11 LEU A 6 49.364 2.279 -0.422 1.00 1.73 H new ATOM 0 HD12 LEU A 6 50.976 2.890 0.021 1.00 1.73 H new ATOM 0 HD13 LEU A 6 49.610 4.019 -0.142 1.00 1.73 H new ATOM 0 HD21 LEU A 6 48.411 2.789 -2.676 1.00 1.74 H new ATOM 0 HD22 LEU A 6 48.668 4.527 -2.394 1.00 1.74 H new ATOM 0 HD23 LEU A 6 49.350 3.750 -3.843 1.00 1.74 H new ATOM 90 N TYR A 7 52.299 6.931 -4.274 1.00 1.12 N ATOM 91 CA TYR A 7 53.280 8.029 -4.464 1.00 1.30 C ATOM 92 C TYR A 7 52.866 9.261 -3.654 1.00 1.41 C ATOM 93 O TYR A 7 53.508 10.291 -3.722 1.00 1.76 O ATOM 94 CB TYR A 7 53.384 8.389 -5.945 1.00 1.43 C ATOM 95 CG TYR A 7 54.518 9.370 -6.128 1.00 2.38 C ATOM 96 CD1 TYR A 7 55.834 8.900 -6.207 1.00 3.10 C ATOM 97 CD2 TYR A 7 54.258 10.743 -6.198 1.00 2.91 C ATOM 98 CE1 TYR A 7 56.892 9.802 -6.359 1.00 4.10 C ATOM 99 CE2 TYR A 7 55.318 11.647 -6.349 1.00 3.92 C ATOM 100 CZ TYR A 7 56.635 11.176 -6.430 1.00 4.45 C ATOM 101 OH TYR A 7 57.678 12.065 -6.580 1.00 5.51 O ATOM 0 H TYR A 7 51.331 7.163 -4.496 1.00 1.12 H new ATOM 0 HA TYR A 7 54.254 7.690 -4.111 1.00 1.30 H new ATOM 0 HB2 TYR A 7 53.560 7.493 -6.540 1.00 1.43 H new ATOM 0 HB3 TYR A 7 52.448 8.825 -6.294 1.00 1.43 H new ATOM 0 HD1 TYR A 7 56.033 7.840 -6.151 1.00 3.10 H new ATOM 0 HD2 TYR A 7 53.242 11.105 -6.136 1.00 2.91 H new ATOM 0 HE1 TYR A 7 57.907 9.438 -6.422 1.00 4.10 H new ATOM 0 HE2 TYR A 7 55.120 12.707 -6.403 1.00 3.92 H new ATOM 0 HH TYR A 7 57.326 12.979 -6.613 1.00 5.51 H new ATOM 111 N GLY A 8 51.798 9.190 -2.900 1.00 1.34 N ATOM 112 CA GLY A 8 51.381 10.393 -2.123 1.00 1.60 C ATOM 113 C GLY A 8 50.289 11.121 -2.890 1.00 1.56 C ATOM 114 O GLY A 8 49.832 12.178 -2.501 1.00 1.60 O ATOM 0 H GLY A 8 51.207 8.366 -2.790 1.00 1.34 H new ATOM 0 HA2 GLY A 8 51.018 10.098 -1.138 1.00 1.60 H new ATOM 0 HA3 GLY A 8 52.234 11.053 -1.964 1.00 1.60 H new ATOM 118 N THR A 9 49.844 10.537 -3.959 1.00 1.92 N ATOM 119 CA THR A 9 48.752 11.153 -4.745 1.00 2.21 C ATOM 120 C THR A 9 47.471 10.906 -3.965 1.00 1.83 C ATOM 121 O THR A 9 47.469 10.170 -2.999 1.00 1.99 O ATOM 122 CB THR A 9 48.656 10.496 -6.125 1.00 2.96 C ATOM 123 OG1 THR A 9 48.127 9.185 -5.986 1.00 3.33 O ATOM 124 CG2 THR A 9 50.045 10.424 -6.760 1.00 3.88 C ATOM 0 H THR A 9 50.194 9.651 -4.325 1.00 1.92 H new ATOM 0 HA THR A 9 48.929 12.218 -4.896 1.00 2.21 H new ATOM 0 HB THR A 9 48.001 11.088 -6.764 1.00 2.96 H new ATOM 0 HG1 THR A 9 48.599 8.576 -6.591 1.00 3.33 H new ATOM 0 HG21 THR A 9 49.972 9.956 -7.742 1.00 3.88 H new ATOM 0 HG22 THR A 9 50.449 11.431 -6.867 1.00 3.88 H new ATOM 0 HG23 THR A 9 50.705 9.834 -6.125 1.00 3.88 H new ATOM 132 N THR A 10 46.390 11.514 -4.332 1.00 1.84 N ATOM 133 CA THR A 10 45.157 11.286 -3.542 1.00 1.81 C ATOM 134 C THR A 10 44.881 9.783 -3.527 1.00 1.49 C ATOM 135 O THR A 10 44.144 9.282 -2.700 1.00 2.12 O ATOM 136 CB THR A 10 43.986 12.020 -4.198 1.00 2.52 C ATOM 137 OG1 THR A 10 43.724 11.447 -5.471 1.00 3.25 O ATOM 138 CG2 THR A 10 44.338 13.499 -4.366 1.00 2.83 C ATOM 0 H THR A 10 46.303 12.147 -5.127 1.00 1.84 H new ATOM 0 HA THR A 10 45.279 11.660 -2.525 1.00 1.81 H new ATOM 0 HB THR A 10 43.101 11.929 -3.568 1.00 2.52 H new ATOM 0 HG1 THR A 10 42.973 11.915 -5.892 1.00 3.25 H new ATOM 0 HG21 THR A 10 43.503 14.021 -4.833 1.00 2.83 H new ATOM 0 HG22 THR A 10 44.539 13.938 -3.389 1.00 2.83 H new ATOM 0 HG23 THR A 10 45.223 13.593 -4.995 1.00 2.83 H new ATOM 146 N LEU A 11 45.480 9.061 -4.434 1.00 1.04 N ATOM 147 CA LEU A 11 45.274 7.587 -4.480 1.00 1.34 C ATOM 148 C LEU A 11 45.740 6.917 -3.188 1.00 1.22 C ATOM 149 O LEU A 11 45.112 6.007 -2.683 1.00 1.32 O ATOM 150 CB LEU A 11 46.115 7.026 -5.619 1.00 1.96 C ATOM 151 CG LEU A 11 45.705 7.679 -6.940 1.00 2.55 C ATOM 152 CD1 LEU A 11 46.465 7.016 -8.092 1.00 3.16 C ATOM 153 CD2 LEU A 11 44.201 7.496 -7.149 1.00 3.40 C ATOM 0 H LEU A 11 46.106 9.432 -5.149 1.00 1.04 H new ATOM 0 HA LEU A 11 44.211 7.391 -4.617 1.00 1.34 H new ATOM 0 HB2 LEU A 11 47.172 7.208 -5.426 1.00 1.96 H new ATOM 0 HB3 LEU A 11 45.984 5.946 -5.681 1.00 1.96 H new ATOM 0 HG LEU A 11 45.943 8.742 -6.912 1.00 2.55 H new ATOM 0 HD11 LEU A 11 46.174 7.480 -9.034 1.00 3.16 H new ATOM 0 HD12 LEU A 11 47.537 7.142 -7.941 1.00 3.16 H new ATOM 0 HD13 LEU A 11 46.226 5.953 -8.122 1.00 3.16 H new ATOM 0 HD21 LEU A 11 43.905 7.960 -8.090 1.00 3.40 H new ATOM 0 HD22 LEU A 11 43.965 6.432 -7.179 1.00 3.40 H new ATOM 0 HD23 LEU A 11 43.660 7.965 -6.327 1.00 3.40 H new ATOM 165 N GLU A 12 46.846 7.348 -2.666 1.00 1.29 N ATOM 166 CA GLU A 12 47.386 6.737 -1.422 1.00 1.43 C ATOM 167 C GLU A 12 46.464 6.971 -0.229 1.00 1.25 C ATOM 168 O GLU A 12 46.465 6.215 0.723 1.00 1.35 O ATOM 169 CB GLU A 12 48.770 7.309 -1.122 1.00 1.83 C ATOM 170 CG GLU A 12 49.363 6.563 0.074 1.00 2.39 C ATOM 171 CD GLU A 12 50.721 7.159 0.434 1.00 2.95 C ATOM 172 OE1 GLU A 12 51.108 8.130 -0.193 1.00 3.41 O ATOM 173 OE2 GLU A 12 51.361 6.620 1.321 1.00 3.44 O ATOM 0 H GLU A 12 47.408 8.107 -3.051 1.00 1.29 H new ATOM 0 HA GLU A 12 47.456 5.661 -1.585 1.00 1.43 H new ATOM 0 HB2 GLU A 12 49.419 7.204 -1.992 1.00 1.83 H new ATOM 0 HB3 GLU A 12 48.699 8.375 -0.905 1.00 1.83 H new ATOM 0 HG2 GLU A 12 48.688 6.631 0.927 1.00 2.39 H new ATOM 0 HG3 GLU A 12 49.472 5.505 -0.163 1.00 2.39 H new ATOM 180 N GLN A 13 45.741 8.052 -0.223 1.00 1.20 N ATOM 181 CA GLN A 13 44.908 8.360 0.969 1.00 1.39 C ATOM 182 C GLN A 13 43.937 7.215 1.259 1.00 1.34 C ATOM 183 O GLN A 13 43.716 6.867 2.401 1.00 1.55 O ATOM 184 CB GLN A 13 44.107 9.630 0.703 1.00 1.50 C ATOM 185 CG GLN A 13 45.073 10.736 0.290 1.00 2.12 C ATOM 186 CD GLN A 13 46.254 10.779 1.252 1.00 2.73 C ATOM 187 OE1 GLN A 13 46.087 10.873 2.451 1.00 3.27 O ATOM 188 NE2 GLN A 13 47.457 10.685 0.753 1.00 3.09 N ATOM 0 H GLN A 13 45.690 8.730 -0.983 1.00 1.20 H new ATOM 0 HA GLN A 13 45.564 8.495 1.829 1.00 1.39 H new ATOM 0 HB2 GLN A 13 43.372 9.456 -0.083 1.00 1.50 H new ATOM 0 HB3 GLN A 13 43.555 9.923 1.596 1.00 1.50 H new ATOM 0 HG2 GLN A 13 45.427 10.561 -0.726 1.00 2.12 H new ATOM 0 HG3 GLN A 13 44.559 11.697 0.288 1.00 2.12 H new ATOM 0 HE21 GLN A 13 47.586 10.606 -0.256 1.00 3.09 H new ATOM 0 HE22 GLN A 13 48.268 10.690 1.372 1.00 3.09 H new ATOM 197 N GLN A 14 43.360 6.610 0.257 1.00 1.19 N ATOM 198 CA GLN A 14 42.428 5.486 0.546 1.00 1.32 C ATOM 199 C GLN A 14 43.213 4.374 1.236 1.00 1.27 C ATOM 200 O GLN A 14 42.746 3.747 2.165 1.00 1.40 O ATOM 201 CB GLN A 14 41.832 4.965 -0.760 1.00 1.43 C ATOM 202 CG GLN A 14 40.984 6.067 -1.390 1.00 2.00 C ATOM 203 CD GLN A 14 40.398 5.571 -2.715 1.00 2.08 C ATOM 204 OE1 GLN A 14 40.845 4.580 -3.258 1.00 2.47 O ATOM 205 NE2 GLN A 14 39.409 6.226 -3.262 1.00 2.41 N ATOM 0 H GLN A 14 43.490 6.839 -0.728 1.00 1.19 H new ATOM 0 HA GLN A 14 41.618 5.826 1.191 1.00 1.32 H new ATOM 0 HB2 GLN A 14 42.626 4.663 -1.443 1.00 1.43 H new ATOM 0 HB3 GLN A 14 41.222 4.082 -0.570 1.00 1.43 H new ATOM 0 HG2 GLN A 14 40.181 6.355 -0.711 1.00 2.00 H new ATOM 0 HG3 GLN A 14 41.592 6.955 -1.560 1.00 2.00 H new ATOM 0 HE21 GLN A 14 39.034 7.058 -2.806 1.00 2.41 H new ATOM 0 HE22 GLN A 14 39.012 5.906 -4.145 1.00 2.41 H new ATOM 214 N TYR A 15 44.416 4.156 0.792 1.00 1.24 N ATOM 215 CA TYR A 15 45.289 3.120 1.408 1.00 1.27 C ATOM 216 C TYR A 15 45.699 3.528 2.822 1.00 1.26 C ATOM 217 O TYR A 15 45.978 2.695 3.658 1.00 1.31 O ATOM 218 CB TYR A 15 46.546 2.944 0.551 1.00 1.44 C ATOM 219 CG TYR A 15 46.188 2.276 -0.755 1.00 1.67 C ATOM 220 CD1 TYR A 15 45.316 2.899 -1.656 1.00 1.90 C ATOM 221 CD2 TYR A 15 46.711 1.012 -1.048 1.00 2.06 C ATOM 222 CE1 TYR A 15 44.976 2.256 -2.853 1.00 2.17 C ATOM 223 CE2 TYR A 15 46.370 0.368 -2.240 1.00 2.42 C ATOM 224 CZ TYR A 15 45.502 0.990 -3.145 1.00 2.33 C ATOM 225 OH TYR A 15 45.162 0.356 -4.322 1.00 2.73 O ATOM 0 H TYR A 15 44.840 4.661 0.014 1.00 1.24 H new ATOM 0 HA TYR A 15 44.734 2.183 1.461 1.00 1.27 H new ATOM 0 HB2 TYR A 15 47.005 3.914 0.360 1.00 1.44 H new ATOM 0 HB3 TYR A 15 47.281 2.344 1.087 1.00 1.44 H new ATOM 0 HD1 TYR A 15 44.907 3.872 -1.429 1.00 1.90 H new ATOM 0 HD2 TYR A 15 47.381 0.532 -0.350 1.00 2.06 H new ATOM 0 HE1 TYR A 15 44.308 2.736 -3.552 1.00 2.17 H new ATOM 0 HE2 TYR A 15 46.775 -0.608 -2.463 1.00 2.42 H new ATOM 0 HH TYR A 15 45.219 0.993 -5.065 1.00 2.73 H new ATOM 235 N ASN A 16 45.792 4.805 3.079 1.00 1.33 N ATOM 236 CA ASN A 16 46.259 5.260 4.423 1.00 1.57 C ATOM 237 C ASN A 16 45.430 4.646 5.555 1.00 1.70 C ATOM 238 O ASN A 16 45.967 4.269 6.578 1.00 1.98 O ATOM 239 CB ASN A 16 46.156 6.784 4.499 1.00 1.71 C ATOM 240 CG ASN A 16 46.900 7.286 5.738 1.00 2.09 C ATOM 241 OD1 ASN A 16 47.413 6.504 6.513 1.00 2.49 O ATOM 242 ND2 ASN A 16 46.982 8.570 5.959 1.00 2.39 N ATOM 0 H ASN A 16 45.566 5.551 2.421 1.00 1.33 H new ATOM 0 HA ASN A 16 47.292 4.934 4.547 1.00 1.57 H new ATOM 0 HB2 ASN A 16 46.580 7.233 3.601 1.00 1.71 H new ATOM 0 HB3 ASN A 16 45.110 7.086 4.543 1.00 1.71 H new ATOM 0 HD21 ASN A 16 47.476 8.915 6.782 1.00 2.39 H new ATOM 0 HD22 ASN A 16 46.552 9.228 5.309 1.00 2.39 H new ATOM 249 N LYS A 17 44.142 4.537 5.408 1.00 1.65 N ATOM 250 CA LYS A 17 43.349 3.940 6.522 1.00 1.91 C ATOM 251 C LYS A 17 43.728 2.460 6.711 1.00 1.91 C ATOM 252 O LYS A 17 44.205 2.075 7.758 1.00 2.07 O ATOM 253 CB LYS A 17 41.832 4.086 6.286 1.00 2.06 C ATOM 254 CG LYS A 17 41.534 4.729 4.920 1.00 2.31 C ATOM 255 CD LYS A 17 40.166 4.251 4.425 1.00 2.88 C ATOM 256 CE LYS A 17 39.405 5.427 3.821 1.00 3.41 C ATOM 257 NZ LYS A 17 39.230 6.482 4.856 1.00 4.14 N ATOM 0 H LYS A 17 43.611 4.827 4.587 1.00 1.65 H new ATOM 0 HA LYS A 17 43.591 4.487 7.433 1.00 1.91 H new ATOM 0 HB2 LYS A 17 41.358 3.106 6.339 1.00 2.06 H new ATOM 0 HB3 LYS A 17 41.396 4.694 7.079 1.00 2.06 H new ATOM 0 HG2 LYS A 17 41.543 5.816 5.007 1.00 2.31 H new ATOM 0 HG3 LYS A 17 42.308 4.460 4.202 1.00 2.31 H new ATOM 0 HD2 LYS A 17 40.291 3.464 3.681 1.00 2.88 H new ATOM 0 HD3 LYS A 17 39.598 3.822 5.251 1.00 2.88 H new ATOM 0 HE2 LYS A 17 39.950 5.827 2.966 1.00 3.41 H new ATOM 0 HE3 LYS A 17 38.433 5.097 3.454 1.00 3.41 H new ATOM 0 HZ1 LYS A 17 38.284 6.904 4.765 1.00 4.14 H new ATOM 0 HZ2 LYS A 17 39.331 6.061 5.802 1.00 4.14 H new ATOM 0 HZ3 LYS A 17 39.952 7.219 4.726 1.00 4.14 H new ATOM 271 N PRO A 18 43.521 1.634 5.710 1.00 1.84 N ATOM 272 CA PRO A 18 43.845 0.179 5.771 1.00 1.88 C ATOM 273 C PRO A 18 45.300 -0.147 5.412 1.00 1.58 C ATOM 274 O PRO A 18 45.654 -1.300 5.287 1.00 1.56 O ATOM 275 CB PRO A 18 42.923 -0.411 4.710 1.00 2.12 C ATOM 276 CG PRO A 18 42.864 0.639 3.659 1.00 2.10 C ATOM 277 CD PRO A 18 42.951 1.978 4.393 1.00 1.89 C ATOM 0 HA PRO A 18 43.713 -0.211 6.780 1.00 1.88 H new ATOM 0 HB2 PRO A 18 43.316 -1.348 4.316 1.00 2.12 H new ATOM 0 HB3 PRO A 18 41.934 -0.626 5.115 1.00 2.12 H new ATOM 0 HG2 PRO A 18 43.685 0.528 2.951 1.00 2.10 H new ATOM 0 HG3 PRO A 18 41.939 0.567 3.088 1.00 2.10 H new ATOM 0 HD2 PRO A 18 43.585 2.685 3.857 1.00 1.89 H new ATOM 0 HD3 PRO A 18 41.970 2.442 4.493 1.00 1.89 H new ATOM 285 N LEU A 19 46.138 0.829 5.181 1.00 1.43 N ATOM 286 CA LEU A 19 47.520 0.476 4.744 1.00 1.25 C ATOM 287 C LEU A 19 48.073 -0.639 5.625 1.00 1.32 C ATOM 288 O LEU A 19 48.573 -1.626 5.122 1.00 1.27 O ATOM 289 CB LEU A 19 48.440 1.698 4.845 1.00 1.40 C ATOM 290 CG LEU A 19 49.822 1.332 4.304 1.00 1.32 C ATOM 291 CD1 LEU A 19 49.739 1.144 2.789 1.00 1.79 C ATOM 292 CD2 LEU A 19 50.809 2.458 4.612 1.00 1.62 C ATOM 0 H LEU A 19 45.935 1.825 5.272 1.00 1.43 H new ATOM 0 HA LEU A 19 47.480 0.141 3.707 1.00 1.25 H new ATOM 0 HB2 LEU A 19 48.023 2.530 4.278 1.00 1.40 H new ATOM 0 HB3 LEU A 19 48.517 2.026 5.882 1.00 1.40 H new ATOM 0 HG LEU A 19 50.160 0.409 4.775 1.00 1.32 H new ATOM 0 HD11 LEU A 19 50.723 0.883 2.400 1.00 1.79 H new ATOM 0 HD12 LEU A 19 49.034 0.345 2.560 1.00 1.79 H new ATOM 0 HD13 LEU A 19 49.400 2.070 2.325 1.00 1.79 H new ATOM 0 HD21 LEU A 19 51.794 2.195 4.225 1.00 1.62 H new ATOM 0 HD22 LEU A 19 50.468 3.380 4.140 1.00 1.62 H new ATOM 0 HD23 LEU A 19 50.870 2.604 5.691 1.00 1.62 H new ATOM 304 N SER A 20 47.958 -0.549 6.918 1.00 1.56 N ATOM 305 CA SER A 20 48.454 -1.685 7.736 1.00 1.73 C ATOM 306 C SER A 20 47.563 -2.892 7.433 1.00 1.83 C ATOM 307 O SER A 20 48.006 -4.022 7.378 1.00 2.08 O ATOM 308 CB SER A 20 48.362 -1.331 9.221 1.00 2.27 C ATOM 309 OG SER A 20 46.994 -1.234 9.596 1.00 2.30 O ATOM 0 H SER A 20 47.555 0.235 7.431 1.00 1.56 H new ATOM 0 HA SER A 20 49.495 -1.906 7.499 1.00 1.73 H new ATOM 0 HB2 SER A 20 48.862 -2.092 9.820 1.00 2.27 H new ATOM 0 HB3 SER A 20 48.872 -0.387 9.414 1.00 2.27 H new ATOM 0 HG SER A 20 46.931 -1.009 10.548 1.00 2.30 H new ATOM 315 N ASP A 21 46.299 -2.632 7.219 1.00 1.81 N ATOM 316 CA ASP A 21 45.327 -3.717 6.896 1.00 2.15 C ATOM 317 C ASP A 21 45.653 -4.366 5.546 1.00 2.03 C ATOM 318 O ASP A 21 45.483 -5.556 5.362 1.00 2.38 O ATOM 319 CB ASP A 21 43.918 -3.124 6.837 1.00 2.61 C ATOM 320 CG ASP A 21 43.501 -2.631 8.224 1.00 2.82 C ATOM 321 OD1 ASP A 21 44.157 -3.000 9.185 1.00 3.21 O ATOM 322 OD2 ASP A 21 42.531 -1.894 8.302 1.00 3.16 O ATOM 0 H ASP A 21 45.893 -1.697 7.255 1.00 1.81 H new ATOM 0 HA ASP A 21 45.390 -4.480 7.672 1.00 2.15 H new ATOM 0 HB2 ASP A 21 43.891 -2.299 6.125 1.00 2.61 H new ATOM 0 HB3 ASP A 21 43.213 -3.875 6.481 1.00 2.61 H new ATOM 327 N LEU A 22 46.070 -3.583 4.585 1.00 1.80 N ATOM 328 CA LEU A 22 46.346 -4.149 3.231 1.00 1.92 C ATOM 329 C LEU A 22 47.423 -5.230 3.295 1.00 1.93 C ATOM 330 O LEU A 22 47.335 -6.213 2.602 1.00 2.59 O ATOM 331 CB LEU A 22 46.823 -3.031 2.300 1.00 2.04 C ATOM 332 CG LEU A 22 45.769 -1.926 2.238 1.00 1.87 C ATOM 333 CD1 LEU A 22 46.167 -0.895 1.186 1.00 1.73 C ATOM 334 CD2 LEU A 22 44.414 -2.529 1.883 1.00 2.02 C ATOM 0 H LEU A 22 46.231 -2.580 4.678 1.00 1.80 H new ATOM 0 HA LEU A 22 45.425 -4.593 2.854 1.00 1.92 H new ATOM 0 HB2 LEU A 22 47.769 -2.625 2.659 1.00 2.04 H new ATOM 0 HB3 LEU A 22 47.005 -3.429 1.302 1.00 2.04 H new ATOM 0 HG LEU A 22 45.701 -1.438 3.210 1.00 1.87 H new ATOM 0 HD11 LEU A 22 45.414 -0.108 1.144 1.00 1.73 H new ATOM 0 HD12 LEU A 22 47.131 -0.460 1.449 1.00 1.73 H new ATOM 0 HD13 LEU A 22 46.241 -1.379 0.212 1.00 1.73 H new ATOM 0 HD21 LEU A 22 43.664 -1.739 1.839 1.00 2.02 H new ATOM 0 HD22 LEU A 22 44.478 -3.022 0.913 1.00 2.02 H new ATOM 0 HD23 LEU A 22 44.130 -3.257 2.642 1.00 2.02 H new ATOM 346 N LEU A 23 48.427 -5.034 4.119 1.00 1.72 N ATOM 347 CA LEU A 23 49.554 -6.019 4.265 1.00 2.09 C ATOM 348 C LEU A 23 50.866 -5.293 3.961 1.00 1.62 C ATOM 349 O LEU A 23 51.178 -5.030 2.821 1.00 2.03 O ATOM 350 CB LEU A 23 49.418 -7.223 3.311 1.00 2.90 C ATOM 351 CG LEU A 23 49.558 -6.754 1.848 1.00 3.21 C ATOM 352 CD1 LEU A 23 50.971 -7.057 1.343 1.00 3.38 C ATOM 353 CD2 LEU A 23 48.548 -7.469 0.931 1.00 3.57 C ATOM 0 H LEU A 23 48.516 -4.210 4.713 1.00 1.72 H new ATOM 0 HA LEU A 23 49.532 -6.407 5.283 1.00 2.09 H new ATOM 0 HB2 LEU A 23 50.182 -7.966 3.538 1.00 2.90 H new ATOM 0 HB3 LEU A 23 48.451 -7.705 3.456 1.00 2.90 H new ATOM 0 HG LEU A 23 49.362 -5.682 1.822 1.00 3.21 H new ATOM 0 HD11 LEU A 23 51.067 -6.725 0.309 1.00 3.38 H new ATOM 0 HD12 LEU A 23 51.699 -6.532 1.962 1.00 3.38 H new ATOM 0 HD13 LEU A 23 51.155 -8.130 1.398 1.00 3.38 H new ATOM 0 HD21 LEU A 23 48.673 -7.116 -0.093 1.00 3.57 H new ATOM 0 HD22 LEU A 23 48.721 -8.545 0.968 1.00 3.57 H new ATOM 0 HD23 LEU A 23 47.534 -7.253 1.268 1.00 3.57 H new ATOM 365 N ILE A 24 51.638 -4.955 4.954 1.00 1.27 N ATOM 366 CA ILE A 24 52.919 -4.246 4.666 1.00 1.12 C ATOM 367 C ILE A 24 54.103 -5.115 5.120 1.00 1.05 C ATOM 368 O ILE A 24 54.182 -5.523 6.263 1.00 1.29 O ATOM 369 CB ILE A 24 52.916 -2.918 5.427 1.00 1.36 C ATOM 370 CG1 ILE A 24 51.654 -2.115 5.070 1.00 1.36 C ATOM 371 CG2 ILE A 24 54.155 -2.108 5.040 1.00 2.16 C ATOM 372 CD1 ILE A 24 51.529 -2.008 3.552 1.00 1.37 C ATOM 0 H ILE A 24 51.444 -5.134 5.939 1.00 1.27 H new ATOM 0 HA ILE A 24 53.017 -4.059 3.597 1.00 1.12 H new ATOM 0 HB ILE A 24 52.926 -3.119 6.498 1.00 1.36 H new ATOM 0 HG12 ILE A 24 50.771 -2.602 5.485 1.00 1.36 H new ATOM 0 HG13 ILE A 24 51.706 -1.120 5.512 1.00 1.36 H new ATOM 0 HG21 ILE A 24 54.155 -1.162 5.581 1.00 2.16 H new ATOM 0 HG22 ILE A 24 55.052 -2.672 5.295 1.00 2.16 H new ATOM 0 HG23 ILE A 24 54.142 -1.913 3.968 1.00 2.16 H new ATOM 0 HD11 ILE A 24 50.634 -1.439 3.300 1.00 1.37 H new ATOM 0 HD12 ILE A 24 52.406 -1.502 3.149 1.00 1.37 H new ATOM 0 HD13 ILE A 24 51.457 -3.007 3.122 1.00 1.37 H new ATOM 384 N ARG A 25 55.025 -5.401 4.231 1.00 1.19 N ATOM 385 CA ARG A 25 56.205 -6.243 4.613 1.00 1.26 C ATOM 386 C ARG A 25 57.426 -5.952 3.738 1.00 1.30 C ATOM 387 O ARG A 25 57.350 -5.301 2.714 1.00 1.49 O ATOM 388 CB ARG A 25 55.891 -7.728 4.450 1.00 1.48 C ATOM 389 CG ARG A 25 54.826 -8.181 5.441 1.00 1.66 C ATOM 390 CD ARG A 25 54.695 -9.699 5.324 1.00 2.58 C ATOM 391 NE ARG A 25 54.389 -10.066 3.912 1.00 3.01 N ATOM 392 CZ ARG A 25 54.040 -11.289 3.613 1.00 3.85 C ATOM 393 NH1 ARG A 25 53.956 -12.192 4.552 1.00 4.11 N ATOM 394 NH2 ARG A 25 53.774 -11.608 2.375 1.00 4.65 N ATOM 0 H ARG A 25 55.012 -5.089 3.260 1.00 1.19 H new ATOM 0 HA ARG A 25 56.422 -5.997 5.652 1.00 1.26 H new ATOM 0 HB2 ARG A 25 55.549 -7.920 3.433 1.00 1.48 H new ATOM 0 HB3 ARG A 25 56.799 -8.312 4.597 1.00 1.48 H new ATOM 0 HG2 ARG A 25 55.104 -7.899 6.456 1.00 1.66 H new ATOM 0 HG3 ARG A 25 53.873 -7.698 5.225 1.00 1.66 H new ATOM 0 HD2 ARG A 25 55.620 -10.180 5.643 1.00 2.58 H new ATOM 0 HD3 ARG A 25 53.905 -10.058 5.983 1.00 2.58 H new ATOM 0 HE ARG A 25 54.452 -9.361 3.178 1.00 3.01 H new ATOM 0 HH11 ARG A 25 54.163 -11.943 5.519 1.00 4.11 H new ATOM 0 HH12 ARG A 25 53.683 -13.147 4.318 1.00 4.11 H new ATOM 0 HH21 ARG A 25 53.839 -10.902 1.641 1.00 4.65 H new ATOM 0 HH22 ARG A 25 53.502 -12.563 2.142 1.00 4.65 H new ATOM 408 N CYS A 26 58.538 -6.527 4.117 1.00 1.31 N ATOM 409 CA CYS A 26 59.783 -6.420 3.322 1.00 1.41 C ATOM 410 C CYS A 26 59.675 -7.486 2.245 1.00 1.57 C ATOM 411 O CYS A 26 59.099 -8.526 2.469 1.00 2.11 O ATOM 412 CB CYS A 26 60.962 -6.771 4.229 1.00 1.57 C ATOM 413 SG CYS A 26 62.228 -5.475 4.213 1.00 1.89 S ATOM 0 H CYS A 26 58.630 -7.080 4.969 1.00 1.31 H new ATOM 0 HA CYS A 26 59.922 -5.423 2.904 1.00 1.41 H new ATOM 0 HB2 CYS A 26 60.606 -6.919 5.248 1.00 1.57 H new ATOM 0 HB3 CYS A 26 61.402 -7.714 3.905 1.00 1.57 H new ATOM 0 HG CYS A 26 63.408 -6.021 4.208 1.00 1.89 H new ATOM 418 N ILE A 27 60.190 -7.264 1.088 1.00 1.45 N ATOM 419 CA ILE A 27 60.059 -8.312 0.058 1.00 1.64 C ATOM 420 C ILE A 27 61.076 -9.424 0.341 1.00 1.67 C ATOM 421 O ILE A 27 60.977 -10.513 -0.188 1.00 1.95 O ATOM 422 CB ILE A 27 60.295 -7.700 -1.317 1.00 1.67 C ATOM 423 CG1 ILE A 27 61.788 -7.566 -1.604 1.00 1.81 C ATOM 424 CG2 ILE A 27 59.664 -6.309 -1.355 1.00 2.00 C ATOM 425 CD1 ILE A 27 61.988 -6.976 -2.998 1.00 2.10 C ATOM 0 H ILE A 27 60.689 -6.419 0.809 1.00 1.45 H new ATOM 0 HA ILE A 27 59.057 -8.740 0.080 1.00 1.64 H new ATOM 0 HB ILE A 27 59.848 -8.350 -2.069 1.00 1.67 H new ATOM 0 HG12 ILE A 27 62.257 -6.926 -0.856 1.00 1.81 H new ATOM 0 HG13 ILE A 27 62.271 -8.541 -1.537 1.00 1.81 H new ATOM 0 HG21 ILE A 27 59.827 -5.862 -2.336 1.00 2.00 H new ATOM 0 HG22 ILE A 27 58.593 -6.390 -1.167 1.00 2.00 H new ATOM 0 HG23 ILE A 27 60.120 -5.681 -0.590 1.00 2.00 H new ATOM 0 HD11 ILE A 27 63.054 -6.880 -3.203 1.00 2.10 H new ATOM 0 HD12 ILE A 27 61.533 -7.633 -3.740 1.00 2.10 H new ATOM 0 HD13 ILE A 27 61.519 -5.993 -3.048 1.00 2.10 H new ATOM 437 N ASN A 28 62.055 -9.166 1.179 1.00 1.47 N ATOM 438 CA ASN A 28 63.061 -10.235 1.482 1.00 1.57 C ATOM 439 C ASN A 28 63.339 -10.270 2.990 1.00 1.50 C ATOM 440 O ASN A 28 64.280 -10.887 3.446 1.00 1.65 O ATOM 441 CB ASN A 28 64.359 -9.954 0.708 1.00 1.59 C ATOM 442 CG ASN A 28 65.377 -9.221 1.588 1.00 1.79 C ATOM 443 OD1 ASN A 28 65.913 -9.790 2.517 1.00 2.59 O ATOM 444 ND2 ASN A 28 65.695 -7.987 1.317 1.00 1.54 N ATOM 0 H ASN A 28 62.199 -8.277 1.658 1.00 1.47 H new ATOM 0 HA ASN A 28 62.668 -11.204 1.174 1.00 1.57 H new ATOM 0 HB2 ASN A 28 64.787 -10.893 0.356 1.00 1.59 H new ATOM 0 HB3 ASN A 28 64.137 -9.354 -0.175 1.00 1.59 H new ATOM 0 HD21 ASN A 28 66.391 -7.503 1.884 1.00 1.54 H new ATOM 0 HD22 ASN A 28 65.248 -7.504 0.538 1.00 1.54 H new ATOM 451 N CYS A 29 62.523 -9.613 3.764 1.00 1.37 N ATOM 452 CA CYS A 29 62.729 -9.596 5.245 1.00 1.40 C ATOM 453 C CYS A 29 61.409 -9.236 5.920 1.00 1.47 C ATOM 454 O CYS A 29 61.291 -8.244 6.605 1.00 1.58 O ATOM 455 CB CYS A 29 63.791 -8.559 5.598 1.00 1.36 C ATOM 456 SG CYS A 29 64.800 -8.239 4.141 1.00 1.22 S ATOM 0 H CYS A 29 61.716 -9.083 3.436 1.00 1.37 H new ATOM 0 HA CYS A 29 63.062 -10.576 5.588 1.00 1.40 H new ATOM 0 HB2 CYS A 29 63.319 -7.638 5.940 1.00 1.36 H new ATOM 0 HB3 CYS A 29 64.414 -8.921 6.416 1.00 1.36 H new ATOM 0 HG CYS A 29 65.286 -9.359 3.695 1.00 1.22 H new ATOM 461 N GLN A 30 60.430 -10.052 5.686 1.00 1.57 N ATOM 462 CA GLN A 30 59.051 -9.860 6.221 1.00 1.73 C ATOM 463 C GLN A 30 59.033 -9.191 7.586 1.00 1.52 C ATOM 464 O GLN A 30 57.981 -8.805 8.056 1.00 1.60 O ATOM 465 CB GLN A 30 58.379 -11.220 6.334 1.00 2.31 C ATOM 466 CG GLN A 30 58.497 -11.923 4.992 1.00 2.81 C ATOM 467 CD GLN A 30 57.911 -11.042 3.893 1.00 2.89 C ATOM 468 OE1 GLN A 30 56.750 -10.701 3.908 1.00 3.60 O ATOM 469 NE2 GLN A 30 58.698 -10.636 2.952 1.00 2.36 N ATOM 0 H GLN A 30 60.531 -10.891 5.115 1.00 1.57 H new ATOM 0 HA GLN A 30 58.521 -9.204 5.530 1.00 1.73 H new ATOM 0 HB2 GLN A 30 58.852 -11.813 7.116 1.00 2.31 H new ATOM 0 HB3 GLN A 30 57.331 -11.104 6.611 1.00 2.31 H new ATOM 0 HG2 GLN A 30 59.543 -12.141 4.776 1.00 2.81 H new ATOM 0 HG3 GLN A 30 57.972 -12.878 5.024 1.00 2.81 H new ATOM 0 HE21 GLN A 30 59.676 -10.926 2.944 1.00 2.36 H new ATOM 0 HE22 GLN A 30 58.341 -10.025 2.217 1.00 2.36 H new ATOM 478 N LYS A 31 60.148 -9.021 8.234 1.00 1.59 N ATOM 479 CA LYS A 31 60.086 -8.340 9.548 1.00 1.76 C ATOM 480 C LYS A 31 59.142 -7.151 9.349 1.00 1.63 C ATOM 481 O LYS A 31 59.394 -6.291 8.528 1.00 1.55 O ATOM 482 CB LYS A 31 61.482 -7.847 9.938 1.00 2.14 C ATOM 483 CG LYS A 31 62.466 -9.019 9.886 1.00 2.77 C ATOM 484 CD LYS A 31 63.887 -8.510 10.129 1.00 3.21 C ATOM 485 CE LYS A 31 64.761 -9.661 10.631 1.00 3.63 C ATOM 486 NZ LYS A 31 64.353 -10.924 9.955 1.00 4.30 N ATOM 0 H LYS A 31 61.073 -9.315 7.921 1.00 1.59 H new ATOM 0 HA LYS A 31 59.736 -9.003 10.339 1.00 1.76 H new ATOM 0 HB2 LYS A 31 61.804 -7.057 9.260 1.00 2.14 H new ATOM 0 HB3 LYS A 31 61.462 -7.418 10.940 1.00 2.14 H new ATOM 0 HG2 LYS A 31 62.202 -9.762 10.639 1.00 2.77 H new ATOM 0 HG3 LYS A 31 62.407 -9.513 8.916 1.00 2.77 H new ATOM 0 HD2 LYS A 31 64.301 -8.100 9.208 1.00 3.21 H new ATOM 0 HD3 LYS A 31 63.875 -7.702 10.860 1.00 3.21 H new ATOM 0 HE2 LYS A 31 65.811 -9.450 10.428 1.00 3.63 H new ATOM 0 HE3 LYS A 31 64.660 -9.765 11.711 1.00 3.63 H new ATOM 0 HZ1 LYS A 31 65.132 -11.612 10.005 1.00 4.30 H new ATOM 0 HZ2 LYS A 31 63.514 -11.316 10.428 1.00 4.30 H new ATOM 0 HZ3 LYS A 31 64.128 -10.728 8.959 1.00 4.30 H new ATOM 500 N PRO A 32 58.035 -7.126 10.045 1.00 1.86 N ATOM 501 CA PRO A 32 57.016 -6.052 9.880 1.00 1.88 C ATOM 502 C PRO A 32 57.607 -4.646 9.904 1.00 1.60 C ATOM 503 O PRO A 32 58.574 -4.370 10.586 1.00 1.77 O ATOM 504 CB PRO A 32 56.082 -6.242 11.075 1.00 2.42 C ATOM 505 CG PRO A 32 56.215 -7.675 11.461 1.00 2.64 C ATOM 506 CD PRO A 32 57.622 -8.116 11.057 1.00 2.33 C ATOM 0 HA PRO A 32 56.525 -6.134 8.911 1.00 1.88 H new ATOM 0 HB2 PRO A 32 56.361 -5.586 11.899 1.00 2.42 H new ATOM 0 HB3 PRO A 32 55.052 -6.001 10.811 1.00 2.42 H new ATOM 0 HG2 PRO A 32 56.064 -7.802 12.533 1.00 2.64 H new ATOM 0 HG3 PRO A 32 55.461 -8.282 10.959 1.00 2.64 H new ATOM 0 HD2 PRO A 32 58.299 -8.119 11.911 1.00 2.33 H new ATOM 0 HD3 PRO A 32 57.621 -9.126 10.648 1.00 2.33 H new ATOM 514 N LEU A 33 57.008 -3.752 9.167 1.00 1.52 N ATOM 515 CA LEU A 33 57.498 -2.354 9.141 1.00 1.36 C ATOM 516 C LEU A 33 56.980 -1.634 10.350 1.00 1.51 C ATOM 517 O LEU A 33 55.825 -1.722 10.715 1.00 1.67 O ATOM 518 CB LEU A 33 57.031 -1.638 7.860 1.00 1.30 C ATOM 519 CG LEU A 33 57.870 -2.095 6.659 1.00 1.27 C ATOM 520 CD1 LEU A 33 57.618 -3.572 6.340 1.00 1.49 C ATOM 521 CD2 LEU A 33 57.508 -1.268 5.421 1.00 1.22 C ATOM 0 H LEU A 33 56.195 -3.936 8.579 1.00 1.52 H new ATOM 0 HA LEU A 33 58.588 -2.356 9.150 1.00 1.36 H new ATOM 0 HB2 LEU A 33 55.978 -1.852 7.679 1.00 1.30 H new ATOM 0 HB3 LEU A 33 57.120 -0.559 7.985 1.00 1.30 H new ATOM 0 HG LEU A 33 58.920 -1.955 6.918 1.00 1.27 H new ATOM 0 HD11 LEU A 33 58.226 -3.868 5.485 1.00 1.49 H new ATOM 0 HD12 LEU A 33 57.885 -4.181 7.203 1.00 1.49 H new ATOM 0 HD13 LEU A 33 56.564 -3.719 6.104 1.00 1.49 H new ATOM 0 HD21 LEU A 33 58.108 -1.599 4.574 1.00 1.22 H new ATOM 0 HD22 LEU A 33 56.451 -1.401 5.191 1.00 1.22 H new ATOM 0 HD23 LEU A 33 57.707 -0.214 5.616 1.00 1.22 H new ATOM 533 N SER A 34 57.835 -0.875 10.943 1.00 1.76 N ATOM 534 CA SER A 34 57.426 -0.090 12.090 1.00 2.16 C ATOM 535 C SER A 34 56.568 0.948 11.461 1.00 1.87 C ATOM 536 O SER A 34 56.911 1.478 10.423 1.00 2.08 O ATOM 537 CB SER A 34 58.639 0.549 12.769 1.00 2.81 C ATOM 538 OG SER A 34 59.728 0.573 11.856 1.00 3.00 O ATOM 0 H SER A 34 58.812 -0.771 10.669 1.00 1.76 H new ATOM 0 HA SER A 34 56.925 -0.668 12.866 1.00 2.16 H new ATOM 0 HB2 SER A 34 58.398 1.562 13.092 1.00 2.81 H new ATOM 0 HB3 SER A 34 58.910 -0.015 13.662 1.00 2.81 H new ATOM 0 HG SER A 34 60.507 0.983 12.287 1.00 3.00 H new ATOM 544 N PRO A 35 55.462 1.232 12.002 1.00 1.68 N ATOM 545 CA PRO A 35 54.609 2.206 11.360 1.00 1.66 C ATOM 546 C PRO A 35 55.407 3.465 11.059 1.00 1.64 C ATOM 547 O PRO A 35 55.017 4.282 10.250 1.00 1.75 O ATOM 548 CB PRO A 35 53.484 2.456 12.337 1.00 1.96 C ATOM 549 CG PRO A 35 53.580 1.416 13.410 1.00 1.96 C ATOM 550 CD PRO A 35 54.909 0.684 13.241 1.00 1.89 C ATOM 0 HA PRO A 35 54.212 1.864 10.404 1.00 1.66 H new ATOM 0 HB2 PRO A 35 53.562 3.456 12.764 1.00 1.96 H new ATOM 0 HB3 PRO A 35 52.519 2.399 11.833 1.00 1.96 H new ATOM 0 HG2 PRO A 35 53.523 1.879 14.395 1.00 1.96 H new ATOM 0 HG3 PRO A 35 52.748 0.716 13.338 1.00 1.96 H new ATOM 0 HD2 PRO A 35 55.573 0.862 14.087 1.00 1.89 H new ATOM 0 HD3 PRO A 35 54.764 -0.394 13.171 1.00 1.89 H new ATOM 558 N GLU A 36 56.541 3.621 11.696 1.00 1.81 N ATOM 559 CA GLU A 36 57.362 4.827 11.416 1.00 1.95 C ATOM 560 C GLU A 36 57.886 4.787 9.974 1.00 1.85 C ATOM 561 O GLU A 36 57.817 5.775 9.271 1.00 1.94 O ATOM 562 CB GLU A 36 58.545 4.871 12.386 1.00 2.12 C ATOM 563 CG GLU A 36 58.031 5.071 13.811 1.00 2.36 C ATOM 564 CD GLU A 36 57.277 6.399 13.902 1.00 2.59 C ATOM 565 OE1 GLU A 36 57.454 7.219 13.015 1.00 2.87 O ATOM 566 OE2 GLU A 36 56.537 6.575 14.855 1.00 3.01 O ATOM 0 H GLU A 36 56.925 2.975 12.386 1.00 1.81 H new ATOM 0 HA GLU A 36 56.745 5.716 11.545 1.00 1.95 H new ATOM 0 HB2 GLU A 36 59.116 3.945 12.321 1.00 2.12 H new ATOM 0 HB3 GLU A 36 59.221 5.682 12.115 1.00 2.12 H new ATOM 0 HG2 GLU A 36 57.373 4.248 14.090 1.00 2.36 H new ATOM 0 HG3 GLU A 36 58.865 5.065 14.513 1.00 2.36 H new ATOM 573 N GLU A 37 58.358 3.658 9.485 1.00 1.70 N ATOM 574 CA GLU A 37 58.794 3.636 8.065 1.00 1.67 C ATOM 575 C GLU A 37 57.538 3.666 7.216 1.00 1.48 C ATOM 576 O GLU A 37 57.458 4.288 6.166 1.00 1.59 O ATOM 577 CB GLU A 37 59.602 2.372 7.768 1.00 1.67 C ATOM 578 CG GLU A 37 60.901 2.399 8.575 1.00 1.99 C ATOM 579 CD GLU A 37 61.749 1.181 8.209 1.00 1.90 C ATOM 580 OE1 GLU A 37 61.250 0.339 7.483 1.00 2.26 O ATOM 581 OE2 GLU A 37 62.880 1.113 8.658 1.00 2.37 O ATOM 0 H GLU A 37 58.455 2.781 9.997 1.00 1.70 H new ATOM 0 HA GLU A 37 59.434 4.491 7.847 1.00 1.67 H new ATOM 0 HB2 GLU A 37 59.020 1.487 8.024 1.00 1.67 H new ATOM 0 HB3 GLU A 37 59.824 2.311 6.703 1.00 1.67 H new ATOM 0 HG2 GLU A 37 61.452 3.316 8.367 1.00 1.99 H new ATOM 0 HG3 GLU A 37 60.680 2.395 9.642 1.00 1.99 H new ATOM 588 N LYS A 38 56.539 2.991 7.704 1.00 1.32 N ATOM 589 CA LYS A 38 55.257 2.941 6.998 1.00 1.27 C ATOM 590 C LYS A 38 54.792 4.376 6.937 1.00 1.38 C ATOM 591 O LYS A 38 54.278 4.865 5.943 1.00 1.50 O ATOM 592 CB LYS A 38 54.286 2.110 7.829 1.00 1.37 C ATOM 593 CG LYS A 38 53.133 1.643 6.966 1.00 1.46 C ATOM 594 CD LYS A 38 51.993 1.149 7.860 1.00 1.59 C ATOM 595 CE LYS A 38 52.416 -0.134 8.580 1.00 1.90 C ATOM 596 NZ LYS A 38 53.267 -0.963 7.680 1.00 2.54 N ATOM 0 H LYS A 38 56.569 2.466 8.578 1.00 1.32 H new ATOM 0 HA LYS A 38 55.327 2.498 6.004 1.00 1.27 H new ATOM 0 HB2 LYS A 38 54.803 1.250 8.255 1.00 1.37 H new ATOM 0 HB3 LYS A 38 53.910 2.702 8.663 1.00 1.37 H new ATOM 0 HG2 LYS A 38 52.785 2.459 6.333 1.00 1.46 H new ATOM 0 HG3 LYS A 38 53.462 0.843 6.303 1.00 1.46 H new ATOM 0 HD2 LYS A 38 51.732 1.916 8.589 1.00 1.59 H new ATOM 0 HD3 LYS A 38 51.102 0.963 7.260 1.00 1.59 H new ATOM 0 HE2 LYS A 38 52.965 0.113 9.489 1.00 1.90 H new ATOM 0 HE3 LYS A 38 51.534 -0.699 8.883 1.00 1.90 H new ATOM 0 HZ1 LYS A 38 53.286 -1.944 8.026 1.00 2.54 H new ATOM 0 HZ2 LYS A 38 52.876 -0.943 6.717 1.00 2.54 H new ATOM 0 HZ3 LYS A 38 54.234 -0.582 7.668 1.00 2.54 H new ATOM 610 N GLN A 39 55.017 5.063 8.021 1.00 1.46 N ATOM 611 CA GLN A 39 54.648 6.481 8.090 1.00 1.71 C ATOM 612 C GLN A 39 55.399 7.231 7.005 1.00 1.74 C ATOM 613 O GLN A 39 54.869 8.114 6.362 1.00 1.79 O ATOM 614 CB GLN A 39 54.995 7.046 9.472 1.00 1.96 C ATOM 615 CG GLN A 39 54.457 8.465 9.549 1.00 2.19 C ATOM 616 CD GLN A 39 52.944 8.385 9.456 1.00 2.55 C ATOM 617 OE1 GLN A 39 52.421 8.351 8.271 1.00 2.62 O flip ATOM 618 NE2 GLN A 39 52.252 8.271 10.448 1.00 3.07 N flip ATOM 0 H GLN A 39 55.447 4.687 8.866 1.00 1.46 H new ATOM 0 HA GLN A 39 53.575 6.596 7.936 1.00 1.71 H new ATOM 0 HB2 GLN A 39 54.557 6.429 10.257 1.00 1.96 H new ATOM 0 HB3 GLN A 39 56.074 7.039 9.626 1.00 1.96 H new ATOM 0 HG2 GLN A 39 54.759 8.939 10.483 1.00 2.19 H new ATOM 0 HG3 GLN A 39 54.859 9.072 8.738 1.00 2.19 H new ATOM 0 HE21 GLN A 39 52.679 8.300 11.374 1.00 3.07 H new ATOM 0 HE22 GLN A 39 51.244 8.146 10.355 1.00 3.07 H new ATOM 627 N ARG A 40 56.634 6.878 6.782 1.00 1.82 N ATOM 628 CA ARG A 40 57.400 7.569 5.723 1.00 1.99 C ATOM 629 C ARG A 40 56.691 7.370 4.384 1.00 1.81 C ATOM 630 O ARG A 40 56.626 8.270 3.566 1.00 1.83 O ATOM 631 CB ARG A 40 58.815 6.995 5.639 1.00 2.15 C ATOM 632 CG ARG A 40 59.566 7.287 6.940 1.00 2.77 C ATOM 633 CD ARG A 40 61.006 6.789 6.818 1.00 3.13 C ATOM 634 NE ARG A 40 61.742 7.636 5.837 1.00 3.94 N ATOM 635 CZ ARG A 40 62.957 7.318 5.479 1.00 4.40 C ATOM 636 NH1 ARG A 40 63.531 6.260 5.983 1.00 5.07 N ATOM 637 NH2 ARG A 40 63.599 8.060 4.617 1.00 4.47 N ATOM 0 H ARG A 40 57.137 6.147 7.285 1.00 1.82 H new ATOM 0 HA ARG A 40 57.462 8.632 5.958 1.00 1.99 H new ATOM 0 HB2 ARG A 40 58.772 5.920 5.466 1.00 2.15 H new ATOM 0 HB3 ARG A 40 59.346 7.433 4.794 1.00 2.15 H new ATOM 0 HG2 ARG A 40 59.556 8.357 7.146 1.00 2.77 H new ATOM 0 HG3 ARG A 40 59.070 6.796 7.777 1.00 2.77 H new ATOM 0 HD2 ARG A 40 61.499 6.827 7.789 1.00 3.13 H new ATOM 0 HD3 ARG A 40 61.016 5.748 6.496 1.00 3.13 H new ATOM 0 HE ARG A 40 61.296 8.465 5.445 1.00 3.94 H new ATOM 0 HH11 ARG A 40 63.031 5.681 6.657 1.00 5.07 H new ATOM 0 HH12 ARG A 40 64.480 6.012 5.703 1.00 5.07 H new ATOM 0 HH21 ARG A 40 63.151 8.888 4.223 1.00 4.47 H new ATOM 0 HH22 ARG A 40 64.548 7.812 4.337 1.00 4.47 H new ATOM 651 N HIS A 41 56.143 6.199 4.143 1.00 1.68 N ATOM 652 CA HIS A 41 55.443 6.000 2.838 1.00 1.59 C ATOM 653 C HIS A 41 54.264 6.959 2.796 1.00 1.52 C ATOM 654 O HIS A 41 54.036 7.649 1.822 1.00 1.52 O ATOM 655 CB HIS A 41 54.968 4.550 2.667 1.00 1.56 C ATOM 656 CG HIS A 41 56.101 3.620 2.989 1.00 1.94 C ATOM 657 ND1 HIS A 41 57.412 3.893 2.632 1.00 2.88 N ATOM 658 CD2 HIS A 41 56.134 2.419 3.647 1.00 2.25 C ATOM 659 CE1 HIS A 41 58.174 2.879 3.082 1.00 3.42 C ATOM 660 NE2 HIS A 41 57.443 1.953 3.709 1.00 3.04 N ATOM 0 H HIS A 41 56.150 5.398 4.774 1.00 1.68 H new ATOM 0 HA HIS A 41 56.132 6.202 2.018 1.00 1.59 H new ATOM 0 HB2 HIS A 41 54.121 4.352 3.324 1.00 1.56 H new ATOM 0 HB3 HIS A 41 54.625 4.385 1.646 1.00 1.56 H new ATOM 0 HD2 HIS A 41 55.273 1.911 4.056 1.00 2.25 H new ATOM 0 HE1 HIS A 41 59.245 2.821 2.952 1.00 3.42 H new ATOM 0 HE2 HIS A 41 57.774 1.090 4.140 1.00 3.04 H new ATOM 668 N LEU A 42 53.533 7.027 3.872 1.00 1.58 N ATOM 669 CA LEU A 42 52.385 7.966 3.937 1.00 1.66 C ATOM 670 C LEU A 42 52.924 9.400 3.845 1.00 1.75 C ATOM 671 O LEU A 42 52.308 10.279 3.277 1.00 1.80 O ATOM 672 CB LEU A 42 51.663 7.768 5.268 1.00 1.86 C ATOM 673 CG LEU A 42 51.243 6.302 5.413 1.00 1.69 C ATOM 674 CD1 LEU A 42 50.441 6.121 6.704 1.00 1.81 C ATOM 675 CD2 LEU A 42 50.380 5.890 4.220 1.00 2.19 C ATOM 0 H LEU A 42 53.684 6.469 4.712 1.00 1.58 H new ATOM 0 HA LEU A 42 51.690 7.782 3.118 1.00 1.66 H new ATOM 0 HB2 LEU A 42 52.316 8.053 6.093 1.00 1.86 H new ATOM 0 HB3 LEU A 42 50.787 8.414 5.317 1.00 1.86 H new ATOM 0 HG LEU A 42 52.136 5.678 5.447 1.00 1.69 H new ATOM 0 HD11 LEU A 42 50.144 5.077 6.804 1.00 1.81 H new ATOM 0 HD12 LEU A 42 51.056 6.407 7.557 1.00 1.81 H new ATOM 0 HD13 LEU A 42 49.551 6.750 6.671 1.00 1.81 H new ATOM 0 HD21 LEU A 42 50.084 4.847 4.328 1.00 2.19 H new ATOM 0 HD22 LEU A 42 49.490 6.518 4.181 1.00 2.19 H new ATOM 0 HD23 LEU A 42 50.950 6.012 3.299 1.00 2.19 H new ATOM 687 N ASP A 43 54.081 9.624 4.414 1.00 1.82 N ATOM 688 CA ASP A 43 54.704 10.977 4.395 1.00 1.99 C ATOM 689 C ASP A 43 54.932 11.407 2.962 1.00 1.95 C ATOM 690 O ASP A 43 54.798 12.564 2.638 1.00 1.91 O ATOM 691 CB ASP A 43 56.047 10.943 5.122 1.00 2.19 C ATOM 692 CG ASP A 43 55.821 10.664 6.609 1.00 1.83 C ATOM 693 OD1 ASP A 43 54.686 10.755 7.045 1.00 2.19 O ATOM 694 OD2 ASP A 43 56.790 10.365 7.287 1.00 2.13 O ATOM 0 H ASP A 43 54.628 8.912 4.899 1.00 1.82 H new ATOM 0 HA ASP A 43 54.038 11.681 4.894 1.00 1.99 H new ATOM 0 HB2 ASP A 43 56.686 10.172 4.690 1.00 2.19 H new ATOM 0 HB3 ASP A 43 56.564 11.894 4.995 1.00 2.19 H new ATOM 699 N LYS A 44 55.292 10.463 2.128 1.00 2.03 N ATOM 700 CA LYS A 44 55.563 10.737 0.685 1.00 2.08 C ATOM 701 C LYS A 44 56.916 10.143 0.311 1.00 2.20 C ATOM 702 O LYS A 44 57.853 10.844 -0.012 1.00 2.39 O ATOM 703 CB LYS A 44 55.559 12.240 0.388 1.00 2.28 C ATOM 704 CG LYS A 44 55.767 12.481 -1.104 1.00 2.54 C ATOM 705 CD LYS A 44 54.483 12.107 -1.833 1.00 2.18 C ATOM 706 CE LYS A 44 54.537 12.621 -3.272 1.00 2.40 C ATOM 707 NZ LYS A 44 53.173 12.570 -3.870 1.00 2.96 N ATOM 0 H LYS A 44 55.412 9.486 2.397 1.00 2.03 H new ATOM 0 HA LYS A 44 54.772 10.278 0.092 1.00 2.08 H new ATOM 0 HB2 LYS A 44 54.614 12.679 0.707 1.00 2.28 H new ATOM 0 HB3 LYS A 44 56.347 12.733 0.957 1.00 2.28 H new ATOM 0 HG2 LYS A 44 56.018 13.526 -1.288 1.00 2.54 H new ATOM 0 HG3 LYS A 44 56.601 11.883 -1.472 1.00 2.54 H new ATOM 0 HD2 LYS A 44 54.353 11.025 -1.828 1.00 2.18 H new ATOM 0 HD3 LYS A 44 53.623 12.534 -1.317 1.00 2.18 H new ATOM 0 HE2 LYS A 44 54.916 13.643 -3.290 1.00 2.40 H new ATOM 0 HE3 LYS A 44 55.226 12.015 -3.860 1.00 2.40 H new ATOM 0 HZ1 LYS A 44 53.148 13.157 -4.728 1.00 2.96 H new ATOM 0 HZ2 LYS A 44 52.938 11.587 -4.115 1.00 2.96 H new ATOM 0 HZ3 LYS A 44 52.480 12.931 -3.184 1.00 2.96 H new ATOM 721 N LYS A 45 57.015 8.845 0.338 1.00 2.16 N ATOM 722 CA LYS A 45 58.302 8.189 -0.038 1.00 2.37 C ATOM 723 C LYS A 45 58.496 8.317 -1.540 1.00 2.47 C ATOM 724 O LYS A 45 57.558 8.221 -2.307 1.00 2.66 O ATOM 725 CB LYS A 45 58.293 6.710 0.328 1.00 2.31 C ATOM 726 CG LYS A 45 59.678 6.120 0.066 1.00 2.69 C ATOM 727 CD LYS A 45 59.649 4.615 0.347 1.00 2.22 C ATOM 728 CE LYS A 45 61.061 4.040 0.219 1.00 2.39 C ATOM 729 NZ LYS A 45 61.080 3.010 -0.859 1.00 2.67 N ATOM 0 H LYS A 45 56.263 8.208 0.603 1.00 2.16 H new ATOM 0 HA LYS A 45 59.111 8.678 0.504 1.00 2.37 H new ATOM 0 HB2 LYS A 45 58.023 6.584 1.377 1.00 2.31 H new ATOM 0 HB3 LYS A 45 57.542 6.182 -0.260 1.00 2.31 H new ATOM 0 HG2 LYS A 45 59.974 6.303 -0.967 1.00 2.69 H new ATOM 0 HG3 LYS A 45 60.419 6.606 0.701 1.00 2.69 H new ATOM 0 HD2 LYS A 45 59.260 4.429 1.348 1.00 2.22 H new ATOM 0 HD3 LYS A 45 58.978 4.117 -0.353 1.00 2.22 H new ATOM 0 HE2 LYS A 45 61.770 4.835 -0.010 1.00 2.39 H new ATOM 0 HE3 LYS A 45 61.373 3.598 1.165 1.00 2.39 H new ATOM 0 HZ1 LYS A 45 62.053 2.888 -1.206 1.00 2.67 H new ATOM 0 HZ2 LYS A 45 60.731 2.106 -0.481 1.00 2.67 H new ATOM 0 HZ3 LYS A 45 60.469 3.316 -1.643 1.00 2.67 H new ATOM 743 N GLN A 46 59.697 8.550 -1.973 1.00 2.69 N ATOM 744 CA GLN A 46 59.922 8.699 -3.428 1.00 2.87 C ATOM 745 C GLN A 46 59.450 7.441 -4.159 1.00 2.61 C ATOM 746 O GLN A 46 58.911 7.528 -5.241 1.00 3.00 O ATOM 747 CB GLN A 46 61.414 8.903 -3.685 1.00 3.28 C ATOM 748 CG GLN A 46 61.859 10.217 -3.048 1.00 3.71 C ATOM 749 CD GLN A 46 63.360 10.401 -3.255 1.00 3.83 C ATOM 750 OE1 GLN A 46 64.051 9.485 -3.656 1.00 3.94 O ATOM 751 NE2 GLN A 46 63.899 11.554 -2.979 1.00 4.24 N ATOM 0 H GLN A 46 60.526 8.643 -1.387 1.00 2.69 H new ATOM 0 HA GLN A 46 59.360 9.558 -3.795 1.00 2.87 H new ATOM 0 HB2 GLN A 46 61.984 8.072 -3.269 1.00 3.28 H new ATOM 0 HB3 GLN A 46 61.611 8.920 -4.757 1.00 3.28 H new ATOM 0 HG2 GLN A 46 61.315 11.051 -3.492 1.00 3.71 H new ATOM 0 HG3 GLN A 46 61.626 10.215 -1.983 1.00 3.71 H new ATOM 0 HE21 GLN A 46 63.317 12.321 -2.643 1.00 4.24 H new ATOM 0 HE22 GLN A 46 64.903 11.690 -3.099 1.00 4.24 H new ATOM 760 N ARG A 47 59.633 6.269 -3.594 1.00 2.22 N ATOM 761 CA ARG A 47 59.167 5.042 -4.312 1.00 2.31 C ATOM 762 C ARG A 47 58.733 3.930 -3.342 1.00 1.97 C ATOM 763 O ARG A 47 59.527 3.097 -2.952 1.00 2.14 O ATOM 764 CB ARG A 47 60.314 4.495 -5.176 1.00 2.57 C ATOM 765 CG ARG A 47 60.735 5.509 -6.250 1.00 3.35 C ATOM 766 CD ARG A 47 59.627 5.671 -7.300 1.00 3.42 C ATOM 767 NE ARG A 47 60.112 6.564 -8.389 1.00 3.40 N ATOM 768 CZ ARG A 47 60.415 7.807 -8.130 1.00 3.48 C ATOM 769 NH1 ARG A 47 60.249 8.283 -6.925 1.00 3.60 N ATOM 770 NH2 ARG A 47 60.873 8.578 -9.077 1.00 3.72 N ATOM 0 H ARG A 47 60.074 6.112 -2.688 1.00 2.22 H new ATOM 0 HA ARG A 47 58.308 5.328 -4.919 1.00 2.31 H new ATOM 0 HB2 ARG A 47 61.168 4.257 -4.542 1.00 2.57 H new ATOM 0 HB3 ARG A 47 60.002 3.566 -5.652 1.00 2.57 H new ATOM 0 HG2 ARG A 47 60.948 6.472 -5.786 1.00 3.35 H new ATOM 0 HG3 ARG A 47 61.655 5.177 -6.732 1.00 3.35 H new ATOM 0 HD2 ARG A 47 59.350 4.699 -7.707 1.00 3.42 H new ATOM 0 HD3 ARG A 47 58.732 6.091 -6.840 1.00 3.42 H new ATOM 0 HE ARG A 47 60.207 6.204 -9.338 1.00 3.40 H new ATOM 0 HH11 ARG A 47 59.882 7.683 -6.186 1.00 3.60 H new ATOM 0 HH12 ARG A 47 60.486 9.254 -6.723 1.00 3.60 H new ATOM 0 HH21 ARG A 47 60.995 8.210 -10.020 1.00 3.72 H new ATOM 0 HH22 ARG A 47 61.110 9.549 -8.874 1.00 3.72 H new ATOM 784 N PHE A 48 57.465 3.850 -3.025 1.00 1.61 N ATOM 785 CA PHE A 48 56.979 2.723 -2.173 1.00 1.32 C ATOM 786 C PHE A 48 56.155 1.874 -3.156 1.00 1.24 C ATOM 787 O PHE A 48 55.349 2.417 -3.888 1.00 1.22 O ATOM 788 CB PHE A 48 56.147 3.291 -1.003 1.00 1.14 C ATOM 789 CG PHE A 48 55.844 2.225 0.029 1.00 1.07 C ATOM 790 CD1 PHE A 48 56.883 1.661 0.782 1.00 1.34 C ATOM 791 CD2 PHE A 48 54.533 1.784 0.215 1.00 1.16 C ATOM 792 CE1 PHE A 48 56.603 0.657 1.722 1.00 1.36 C ATOM 793 CE2 PHE A 48 54.256 0.774 1.148 1.00 1.16 C ATOM 794 CZ PHE A 48 55.296 0.212 1.901 1.00 1.11 C ATOM 0 H PHE A 48 56.748 4.514 -3.318 1.00 1.61 H new ATOM 0 HA PHE A 48 57.761 2.128 -1.702 1.00 1.32 H new ATOM 0 HB2 PHE A 48 56.690 4.111 -0.533 1.00 1.14 H new ATOM 0 HB3 PHE A 48 55.214 3.705 -1.385 1.00 1.14 H new ATOM 0 HD1 PHE A 48 57.899 1.999 0.639 1.00 1.34 H new ATOM 0 HD2 PHE A 48 53.730 2.221 -0.360 1.00 1.16 H new ATOM 0 HE1 PHE A 48 57.403 0.229 2.308 1.00 1.36 H new ATOM 0 HE2 PHE A 48 53.242 0.430 1.286 1.00 1.16 H new ATOM 0 HZ PHE A 48 55.084 -0.566 2.620 1.00 1.11 H new ATOM 804 N HIS A 49 56.379 0.582 -3.263 1.00 1.30 N ATOM 805 CA HIS A 49 55.623 -0.181 -4.317 1.00 1.34 C ATOM 806 C HIS A 49 54.859 -1.385 -3.766 1.00 1.24 C ATOM 807 O HIS A 49 55.201 -1.964 -2.754 1.00 1.19 O ATOM 808 CB HIS A 49 56.600 -0.656 -5.392 1.00 1.63 C ATOM 809 CG HIS A 49 57.283 0.526 -6.024 1.00 2.16 C ATOM 810 ND1 HIS A 49 56.611 1.425 -6.837 1.00 2.89 N ATOM 811 CD2 HIS A 49 58.584 0.962 -5.982 1.00 2.79 C ATOM 812 CE1 HIS A 49 57.500 2.345 -7.248 1.00 3.74 C ATOM 813 NE2 HIS A 49 58.719 2.109 -6.756 1.00 3.73 N ATOM 0 H HIS A 49 57.026 0.039 -2.692 1.00 1.30 H new ATOM 0 HA HIS A 49 54.881 0.502 -4.730 1.00 1.34 H new ATOM 0 HB2 HIS A 49 57.342 -1.323 -4.952 1.00 1.63 H new ATOM 0 HB3 HIS A 49 56.068 -1.228 -6.152 1.00 1.63 H new ATOM 0 HD2 HIS A 49 59.382 0.486 -5.431 1.00 2.79 H new ATOM 0 HE1 HIS A 49 57.258 3.174 -7.897 1.00 3.74 H new ATOM 0 HE2 HIS A 49 59.567 2.653 -6.914 1.00 3.73 H new ATOM 821 N ASN A 50 53.794 -1.737 -4.448 1.00 1.31 N ATOM 822 CA ASN A 50 52.936 -2.876 -4.018 1.00 1.32 C ATOM 823 C ASN A 50 52.905 -4.013 -5.045 1.00 1.63 C ATOM 824 O ASN A 50 52.668 -3.808 -6.225 1.00 1.75 O ATOM 825 CB ASN A 50 51.512 -2.377 -3.862 1.00 1.31 C ATOM 826 CG ASN A 50 50.627 -3.496 -3.318 1.00 1.48 C ATOM 827 OD1 ASN A 50 49.828 -4.062 -4.037 1.00 2.04 O ATOM 828 ND2 ASN A 50 50.744 -3.847 -2.071 1.00 1.55 N ATOM 0 H ASN A 50 53.482 -1.271 -5.300 1.00 1.31 H new ATOM 0 HA ASN A 50 53.353 -3.259 -3.086 1.00 1.32 H new ATOM 0 HB2 ASN A 50 51.489 -1.522 -3.186 1.00 1.31 H new ATOM 0 HB3 ASN A 50 51.130 -2.034 -4.824 1.00 1.31 H new ATOM 0 HD21 ASN A 50 50.165 -4.598 -1.696 1.00 1.55 H new ATOM 0 HD22 ASN A 50 51.415 -3.371 -1.468 1.00 1.55 H new ATOM 835 N ILE A 51 53.055 -5.217 -4.569 1.00 1.84 N ATOM 836 CA ILE A 51 52.947 -6.418 -5.443 1.00 2.23 C ATOM 837 C ILE A 51 51.713 -7.175 -4.967 1.00 2.31 C ATOM 838 O ILE A 51 51.459 -7.248 -3.780 1.00 2.11 O ATOM 839 CB ILE A 51 54.185 -7.305 -5.312 1.00 2.50 C ATOM 840 CG1 ILE A 51 55.420 -6.497 -5.686 1.00 2.66 C ATOM 841 CG2 ILE A 51 54.057 -8.505 -6.253 1.00 2.95 C ATOM 842 CD1 ILE A 51 56.677 -7.331 -5.445 1.00 2.95 C ATOM 0 H ILE A 51 53.252 -5.423 -3.590 1.00 1.84 H new ATOM 0 HA ILE A 51 52.870 -6.130 -6.491 1.00 2.23 H new ATOM 0 HB ILE A 51 54.274 -7.660 -4.285 1.00 2.50 H new ATOM 0 HG12 ILE A 51 55.366 -6.197 -6.733 1.00 2.66 H new ATOM 0 HG13 ILE A 51 55.460 -5.582 -5.094 1.00 2.66 H new ATOM 0 HG21 ILE A 51 54.940 -9.137 -6.159 1.00 2.95 H new ATOM 0 HG22 ILE A 51 53.169 -9.080 -5.990 1.00 2.95 H new ATOM 0 HG23 ILE A 51 53.970 -8.154 -7.281 1.00 2.95 H new ATOM 0 HD11 ILE A 51 57.558 -6.748 -5.714 1.00 2.95 H new ATOM 0 HD12 ILE A 51 56.733 -7.608 -4.392 1.00 2.95 H new ATOM 0 HD13 ILE A 51 56.638 -8.233 -6.056 1.00 2.95 H new ATOM 854 N ARG A 52 50.911 -7.705 -5.843 1.00 2.70 N ATOM 855 CA ARG A 52 49.692 -8.389 -5.340 1.00 2.89 C ATOM 856 C ARG A 52 50.107 -9.478 -4.356 1.00 2.74 C ATOM 857 O ARG A 52 50.909 -10.340 -4.655 1.00 2.95 O ATOM 858 CB ARG A 52 48.932 -9.018 -6.510 1.00 3.43 C ATOM 859 CG ARG A 52 47.604 -9.585 -6.004 1.00 3.60 C ATOM 860 CD ARG A 52 46.883 -10.303 -7.146 1.00 4.27 C ATOM 861 NE ARG A 52 46.592 -9.334 -8.238 1.00 4.76 N ATOM 862 CZ ARG A 52 45.897 -9.709 -9.277 1.00 5.02 C ATOM 863 NH1 ARG A 52 45.466 -10.939 -9.366 1.00 5.33 N ATOM 864 NH2 ARG A 52 45.636 -8.855 -10.229 1.00 5.19 N ATOM 0 H ARG A 52 51.039 -7.697 -6.855 1.00 2.70 H new ATOM 0 HA ARG A 52 49.044 -7.667 -4.842 1.00 2.89 H new ATOM 0 HB2 ARG A 52 48.751 -8.272 -7.284 1.00 3.43 H new ATOM 0 HB3 ARG A 52 49.529 -9.809 -6.963 1.00 3.43 H new ATOM 0 HG2 ARG A 52 47.783 -10.277 -5.181 1.00 3.60 H new ATOM 0 HG3 ARG A 52 46.979 -8.781 -5.614 1.00 3.60 H new ATOM 0 HD2 ARG A 52 47.500 -11.118 -7.524 1.00 4.27 H new ATOM 0 HD3 ARG A 52 45.956 -10.747 -6.783 1.00 4.27 H new ATOM 0 HE ARG A 52 46.936 -8.376 -8.174 1.00 4.76 H new ATOM 0 HH11 ARG A 52 45.673 -11.607 -8.623 1.00 5.33 H new ATOM 0 HH12 ARG A 52 44.923 -11.232 -10.178 1.00 5.33 H new ATOM 0 HH21 ARG A 52 45.975 -7.895 -10.160 1.00 5.19 H new ATOM 0 HH22 ARG A 52 45.093 -9.147 -11.041 1.00 5.19 H new ATOM 878 N GLY A 53 49.552 -9.437 -3.176 1.00 2.47 N ATOM 879 CA GLY A 53 49.888 -10.454 -2.145 1.00 2.39 C ATOM 880 C GLY A 53 51.059 -9.956 -1.290 1.00 2.26 C ATOM 881 O GLY A 53 51.179 -10.297 -0.130 1.00 2.34 O ATOM 0 H GLY A 53 48.874 -8.735 -2.881 1.00 2.47 H new ATOM 0 HA2 GLY A 53 49.020 -10.646 -1.514 1.00 2.39 H new ATOM 0 HA3 GLY A 53 50.150 -11.398 -2.623 1.00 2.39 H new ATOM 885 N ARG A 54 51.934 -9.163 -1.859 1.00 2.12 N ATOM 886 CA ARG A 54 53.105 -8.662 -1.079 1.00 2.09 C ATOM 887 C ARG A 54 53.273 -7.143 -1.260 1.00 1.78 C ATOM 888 O ARG A 54 52.980 -6.596 -2.304 1.00 1.75 O ATOM 889 CB ARG A 54 54.365 -9.377 -1.572 1.00 2.42 C ATOM 890 CG ARG A 54 54.237 -10.876 -1.288 1.00 2.62 C ATOM 891 CD ARG A 54 55.531 -11.587 -1.689 1.00 2.74 C ATOM 892 NE ARG A 54 55.325 -13.063 -1.629 1.00 2.95 N ATOM 893 CZ ARG A 54 55.621 -13.727 -0.544 1.00 3.27 C ATOM 894 NH1 ARG A 54 56.092 -13.101 0.501 1.00 3.50 N ATOM 895 NH2 ARG A 54 55.442 -15.019 -0.503 1.00 3.68 N ATOM 0 H ARG A 54 51.887 -8.843 -2.826 1.00 2.12 H new ATOM 0 HA ARG A 54 52.942 -8.865 -0.021 1.00 2.09 H new ATOM 0 HB2 ARG A 54 54.499 -9.207 -2.640 1.00 2.42 H new ATOM 0 HB3 ARG A 54 55.246 -8.974 -1.072 1.00 2.42 H new ATOM 0 HG2 ARG A 54 54.033 -11.040 -0.230 1.00 2.62 H new ATOM 0 HG3 ARG A 54 53.395 -11.291 -1.843 1.00 2.62 H new ATOM 0 HD2 ARG A 54 55.825 -11.290 -2.696 1.00 2.74 H new ATOM 0 HD3 ARG A 54 56.341 -11.294 -1.021 1.00 2.74 H new ATOM 0 HE ARG A 54 54.951 -13.556 -2.440 1.00 2.95 H new ATOM 0 HH11 ARG A 54 56.230 -12.091 0.471 1.00 3.50 H new ATOM 0 HH12 ARG A 54 56.322 -13.622 1.347 1.00 3.50 H new ATOM 0 HH21 ARG A 54 55.071 -15.509 -1.317 1.00 3.68 H new ATOM 0 HH22 ARG A 54 55.673 -15.539 0.344 1.00 3.68 H new ATOM 909 N TRP A 55 53.775 -6.468 -0.256 1.00 1.59 N ATOM 910 CA TRP A 55 54.003 -4.992 -0.367 1.00 1.34 C ATOM 911 C TRP A 55 55.515 -4.733 -0.360 1.00 1.37 C ATOM 912 O TRP A 55 56.259 -5.454 0.276 1.00 1.44 O ATOM 913 CB TRP A 55 53.345 -4.271 0.817 1.00 1.16 C ATOM 914 CG TRP A 55 52.401 -3.235 0.295 1.00 1.08 C ATOM 915 CD1 TRP A 55 51.048 -3.295 0.351 1.00 1.31 C ATOM 916 CD2 TRP A 55 52.724 -1.990 -0.379 1.00 0.87 C ATOM 917 NE1 TRP A 55 50.526 -2.167 -0.258 1.00 1.25 N ATOM 918 CE2 TRP A 55 51.522 -1.331 -0.722 1.00 0.96 C ATOM 919 CE3 TRP A 55 53.938 -1.376 -0.724 1.00 0.82 C ATOM 920 CZ2 TRP A 55 51.529 -0.106 -1.389 1.00 0.88 C ATOM 921 CZ3 TRP A 55 53.945 -0.148 -1.390 1.00 0.84 C ATOM 922 CH2 TRP A 55 52.745 0.486 -1.724 1.00 0.80 C ATOM 0 H TRP A 55 54.038 -6.877 0.641 1.00 1.59 H new ATOM 0 HA TRP A 55 53.564 -4.615 -1.291 1.00 1.34 H new ATOM 0 HB2 TRP A 55 52.810 -4.986 1.443 1.00 1.16 H new ATOM 0 HB3 TRP A 55 54.106 -3.805 1.444 1.00 1.16 H new ATOM 0 HD1 TRP A 55 50.472 -4.092 0.797 1.00 1.31 H new ATOM 0 HE1 TRP A 55 49.528 -1.977 -0.352 1.00 1.25 H new ATOM 0 HE3 TRP A 55 54.872 -1.856 -0.473 1.00 0.82 H new ATOM 0 HZ2 TRP A 55 50.599 0.380 -1.644 1.00 0.88 H new ATOM 0 HZ3 TRP A 55 54.886 0.315 -1.649 1.00 0.84 H new ATOM 0 HH2 TRP A 55 52.760 1.434 -2.241 1.00 0.80 H new ATOM 933 N THR A 56 55.996 -3.737 -1.071 1.00 1.42 N ATOM 934 CA THR A 56 57.471 -3.511 -1.080 1.00 1.64 C ATOM 935 C THR A 56 57.811 -2.091 -0.620 1.00 1.58 C ATOM 936 O THR A 56 56.993 -1.189 -0.656 1.00 1.54 O ATOM 937 CB THR A 56 57.997 -3.714 -2.497 1.00 1.95 C ATOM 938 OG1 THR A 56 57.720 -2.557 -3.263 1.00 2.97 O ATOM 939 CG2 THR A 56 57.299 -4.917 -3.127 1.00 2.51 C ATOM 0 H THR A 56 55.443 -3.088 -1.631 1.00 1.42 H new ATOM 0 HA THR A 56 57.935 -4.219 -0.394 1.00 1.64 H new ATOM 0 HB THR A 56 59.072 -3.890 -2.470 1.00 1.95 H new ATOM 0 HG1 THR A 56 56.953 -2.085 -2.877 1.00 2.97 H new ATOM 0 HG21 THR A 56 57.673 -5.065 -4.140 1.00 2.51 H new ATOM 0 HG22 THR A 56 57.501 -5.808 -2.532 1.00 2.51 H new ATOM 0 HG23 THR A 56 56.224 -4.738 -3.159 1.00 2.51 H new ATOM 947 N GLY A 57 59.034 -1.898 -0.201 1.00 1.68 N ATOM 948 CA GLY A 57 59.481 -0.557 0.272 1.00 1.73 C ATOM 949 C GLY A 57 60.485 -0.750 1.393 1.00 1.86 C ATOM 950 O GLY A 57 61.608 -0.292 1.318 1.00 2.16 O ATOM 0 H GLY A 57 59.751 -2.623 -0.167 1.00 1.68 H new ATOM 0 HA2 GLY A 57 59.932 0.002 -0.548 1.00 1.73 H new ATOM 0 HA3 GLY A 57 58.628 0.024 0.623 1.00 1.73 H new ATOM 954 N ARG A 58 60.115 -1.457 2.415 1.00 2.24 N ATOM 955 CA ARG A 58 61.086 -1.703 3.500 1.00 2.55 C ATOM 956 C ARG A 58 62.310 -2.327 2.901 1.00 1.60 C ATOM 957 O ARG A 58 63.434 -2.031 3.255 1.00 1.78 O ATOM 958 CB ARG A 58 60.502 -2.708 4.472 1.00 3.48 C ATOM 959 CG ARG A 58 61.501 -2.938 5.586 1.00 3.78 C ATOM 960 CD ARG A 58 60.953 -3.965 6.577 1.00 4.78 C ATOM 961 NE ARG A 58 61.785 -3.929 7.800 1.00 5.18 N ATOM 962 CZ ARG A 58 61.790 -2.838 8.515 1.00 4.98 C ATOM 963 NH1 ARG A 58 61.089 -1.802 8.119 1.00 4.52 N ATOM 964 NH2 ARG A 58 62.496 -2.772 9.608 1.00 5.42 N ATOM 0 H ARG A 58 59.192 -1.871 2.544 1.00 2.24 H new ATOM 0 HA ARG A 58 61.318 -0.766 4.006 1.00 2.55 H new ATOM 0 HB2 ARG A 58 59.560 -2.338 4.878 1.00 3.48 H new ATOM 0 HB3 ARG A 58 60.283 -3.645 3.961 1.00 3.48 H new ATOM 0 HG2 ARG A 58 62.446 -3.289 5.171 1.00 3.78 H new ATOM 0 HG3 ARG A 58 61.708 -1.999 6.100 1.00 3.78 H new ATOM 0 HD2 ARG A 58 59.914 -3.741 6.819 1.00 4.78 H new ATOM 0 HD3 ARG A 58 60.970 -4.962 6.137 1.00 4.78 H new ATOM 0 HE ARG A 58 62.341 -4.738 8.077 1.00 5.18 H new ATOM 0 HH11 ARG A 58 60.545 -1.853 7.258 1.00 4.52 H new ATOM 0 HH12 ARG A 58 61.088 -0.945 8.673 1.00 4.52 H new ATOM 0 HH21 ARG A 58 63.048 -3.576 9.908 1.00 5.42 H new ATOM 0 HH22 ARG A 58 62.497 -1.917 10.164 1.00 5.42 H new ATOM 978 N CYS A 59 62.084 -3.207 1.993 1.00 1.23 N ATOM 979 CA CYS A 59 63.199 -3.891 1.346 1.00 1.33 C ATOM 980 C CYS A 59 63.958 -2.927 0.463 1.00 1.72 C ATOM 981 O CYS A 59 65.125 -3.108 0.189 1.00 2.10 O ATOM 982 CB CYS A 59 62.660 -5.056 0.555 1.00 1.78 C ATOM 983 SG CYS A 59 63.659 -6.493 0.996 1.00 1.81 S ATOM 0 H CYS A 59 61.157 -3.484 1.668 1.00 1.23 H new ATOM 0 HA CYS A 59 63.896 -4.267 2.095 1.00 1.33 H new ATOM 0 HB2 CYS A 59 61.610 -5.229 0.789 1.00 1.78 H new ATOM 0 HB3 CYS A 59 62.720 -4.857 -0.515 1.00 1.78 H new ATOM 0 HG CYS A 59 63.615 -6.674 2.283 1.00 1.81 H new ATOM 988 N MET A 60 63.326 -1.889 0.017 1.00 2.25 N ATOM 989 CA MET A 60 64.086 -0.941 -0.830 1.00 2.82 C ATOM 990 C MET A 60 65.269 -0.445 -0.021 1.00 2.49 C ATOM 991 O MET A 60 66.361 -0.300 -0.531 1.00 2.60 O ATOM 992 CB MET A 60 63.199 0.220 -1.249 1.00 3.75 C ATOM 993 CG MET A 60 62.110 -0.303 -2.178 1.00 4.44 C ATOM 994 SD MET A 60 62.868 -1.104 -3.614 1.00 5.37 S ATOM 995 CE MET A 60 63.722 0.357 -4.258 1.00 5.65 C ATOM 0 H MET A 60 62.348 -1.658 0.193 1.00 2.25 H new ATOM 0 HA MET A 60 64.433 -1.434 -1.738 1.00 2.82 H new ATOM 0 HB2 MET A 60 62.753 0.690 -0.372 1.00 3.75 H new ATOM 0 HB3 MET A 60 63.791 0.984 -1.754 1.00 3.75 H new ATOM 0 HG2 MET A 60 61.475 -1.012 -1.647 1.00 4.44 H new ATOM 0 HG3 MET A 60 61.470 0.518 -2.503 1.00 4.44 H new ATOM 0 HE1 MET A 60 63.883 0.241 -5.330 1.00 5.65 H new ATOM 0 HE2 MET A 60 63.114 1.243 -4.076 1.00 5.65 H new ATOM 0 HE3 MET A 60 64.683 0.467 -3.756 1.00 5.65 H new