USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -136:sc= 0.27 USER MOD Set 1.2: A 9 CYS SG : rot 151:sc= 0.67 USER MOD Set 1.3: A 24 HIS : no HE2:sc= 0.33 K(o=1.3,f=-0.47) USER MOD Set 1.4: A 30 HIS : no HD1:sc= 0.00858 X(o=1.3,f=0.93) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0638 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.35! K(o=-2.3!,f=-1.8) USER MOD Single : A 17 SER OG : rot 180:sc=-0.00338 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 62:sc= 0.815 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.298 K(o=-0.3,f=-1.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.153) USER MOD Single : A 42 MET CE :methyl 150:sc= -7.5! (180deg=-12.8!) USER MOD Single : A 45 GLN : amide:sc= -0.255 X(o=-0.26,f=-0.2) USER MOD Single : A 47 GLN : amide:sc= -0.802 K(o=-0.8,f=-1.7!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -4.529 10.687 -12.093 1.00 0.00 N ATOM 35 CA LYS A 3 -5.199 9.709 -11.185 1.00 0.00 C ATOM 36 C LYS A 3 -4.150 8.848 -10.462 1.00 0.00 C ATOM 37 O LYS A 3 -3.111 8.539 -11.016 1.00 0.00 O ATOM 38 CB LYS A 3 -6.059 8.842 -12.106 1.00 0.00 C ATOM 39 CG LYS A 3 -7.408 9.525 -12.341 1.00 0.00 C ATOM 40 CD LYS A 3 -8.502 8.462 -12.472 1.00 0.00 C ATOM 41 CE LYS A 3 -8.435 7.828 -13.864 1.00 0.00 C ATOM 42 NZ LYS A 3 -9.353 8.647 -14.703 1.00 0.00 N ATOM 0 HA LYS A 3 -5.792 10.201 -10.414 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.549 8.686 -13.056 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.210 7.859 -11.660 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.636 10.197 -11.514 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.367 10.134 -13.244 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.374 7.697 -11.706 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.482 8.912 -12.313 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.419 7.846 -14.258 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.749 6.784 -13.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.362 8.274 -15.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.314 8.606 -14.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.025 9.634 -14.714 1.00 0.00 H new ATOM 56 N PHE A 4 -4.410 8.454 -9.231 1.00 0.00 N ATOM 57 CA PHE A 4 -3.423 7.612 -8.488 1.00 0.00 C ATOM 58 C PHE A 4 -4.020 6.221 -8.217 1.00 0.00 C ATOM 59 O PHE A 4 -5.225 6.059 -8.196 1.00 0.00 O ATOM 60 CB PHE A 4 -3.169 8.361 -7.176 1.00 0.00 C ATOM 61 CG PHE A 4 -2.147 7.614 -6.351 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.878 7.351 -6.878 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.473 7.183 -5.059 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.068 6.658 -6.112 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.527 6.490 -4.293 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.257 6.228 -4.820 1.00 0.00 C ATOM 0 H PHE A 4 -5.261 8.681 -8.716 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.501 7.458 -9.048 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.814 9.370 -7.385 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.099 8.460 -6.617 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.628 7.682 -7.875 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.453 7.385 -4.653 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.048 6.455 -6.518 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.777 6.158 -3.296 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.473 5.694 -4.230 1.00 0.00 H new ATOM 76 N TYR A 5 -3.194 5.214 -8.015 1.00 0.00 N ATOM 77 CA TYR A 5 -3.733 3.844 -7.754 1.00 0.00 C ATOM 78 C TYR A 5 -2.969 3.174 -6.601 1.00 0.00 C ATOM 79 O TYR A 5 -1.754 3.232 -6.547 1.00 0.00 O ATOM 80 CB TYR A 5 -3.504 3.079 -9.058 1.00 0.00 C ATOM 81 CG TYR A 5 -4.270 1.777 -9.026 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.392 1.606 -9.847 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.861 0.740 -8.179 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.103 0.401 -9.820 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.573 -0.465 -8.151 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.694 -0.634 -8.972 1.00 0.00 C ATOM 87 OH TYR A 5 -6.396 -1.822 -8.946 1.00 0.00 O ATOM 0 H TYR A 5 -2.177 5.286 -8.021 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.784 3.865 -7.465 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.828 3.682 -9.906 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.440 2.883 -9.194 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.709 2.405 -10.501 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.995 0.870 -7.547 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.968 0.270 -10.454 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.258 -1.264 -7.496 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.979 -2.434 -8.304 1.00 0.00 H new ATOM 97 N CYS A 6 -3.664 2.530 -5.684 1.00 0.00 N ATOM 98 CA CYS A 6 -2.957 1.854 -4.552 1.00 0.00 C ATOM 99 C CYS A 6 -3.088 0.328 -4.680 1.00 0.00 C ATOM 100 O CYS A 6 -4.056 -0.249 -4.222 1.00 0.00 O ATOM 101 CB CYS A 6 -3.650 2.338 -3.274 1.00 0.00 C ATOM 102 SG CYS A 6 -2.714 1.762 -1.834 1.00 0.00 S ATOM 0 H CYS A 6 -4.681 2.447 -5.674 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.893 2.091 -4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.713 3.426 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.671 1.959 -3.234 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.535 1.297 -0.940 1.00 0.00 H new ATOM 107 N ASP A 7 -2.125 -0.336 -5.295 1.00 0.00 N ATOM 108 CA ASP A 7 -2.221 -1.840 -5.435 1.00 0.00 C ATOM 109 C ASP A 7 -2.473 -2.493 -4.059 1.00 0.00 C ATOM 110 O ASP A 7 -3.197 -3.466 -3.960 1.00 0.00 O ATOM 111 CB ASP A 7 -0.880 -2.322 -6.017 1.00 0.00 C ATOM 112 CG ASP A 7 0.268 -1.896 -5.098 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.508 -0.704 -4.995 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.889 -2.770 -4.515 1.00 0.00 O ATOM 0 H ASP A 7 -1.290 0.087 -5.700 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.050 -2.117 -6.086 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.889 -3.407 -6.124 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.734 -1.904 -7.013 1.00 0.00 H new ATOM 119 N TYR A 8 -1.897 -1.959 -2.998 1.00 0.00 N ATOM 120 CA TYR A 8 -2.138 -2.564 -1.638 1.00 0.00 C ATOM 121 C TYR A 8 -3.638 -2.506 -1.291 1.00 0.00 C ATOM 122 O TYR A 8 -4.153 -3.381 -0.621 1.00 0.00 O ATOM 123 CB TYR A 8 -1.335 -1.727 -0.626 1.00 0.00 C ATOM 124 CG TYR A 8 0.135 -1.793 -0.967 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.854 -2.970 -0.738 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.777 -0.676 -1.514 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.216 -3.032 -1.056 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.139 -0.736 -1.831 1.00 0.00 C ATOM 129 CZ TYR A 8 2.859 -1.914 -1.602 1.00 0.00 C ATOM 130 OH TYR A 8 4.201 -1.975 -1.916 1.00 0.00 O ATOM 0 H TYR A 8 -1.282 -1.146 -3.013 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.827 -3.609 -1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.676 -0.692 -0.643 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.501 -2.101 0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.359 -3.832 -0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.221 0.233 -1.692 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.771 -3.942 -0.880 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.634 0.126 -2.252 1.00 0.00 H new ATOM 0 HH TYR A 8 4.490 -1.115 -2.286 1.00 0.00 H new ATOM 140 N CYS A 9 -4.349 -1.485 -1.741 1.00 0.00 N ATOM 141 CA CYS A 9 -5.816 -1.395 -1.425 1.00 0.00 C ATOM 142 C CYS A 9 -6.693 -1.942 -2.575 1.00 0.00 C ATOM 143 O CYS A 9 -7.906 -1.943 -2.465 1.00 0.00 O ATOM 144 CB CYS A 9 -6.096 0.098 -1.220 1.00 0.00 C ATOM 145 SG CYS A 9 -5.535 0.597 0.423 1.00 0.00 S ATOM 0 H CYS A 9 -3.978 -0.721 -2.306 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.058 -1.995 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.584 0.683 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.162 0.297 -1.328 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.190 1.850 0.402 1.00 0.00 H new ATOM 150 N ASP A 10 -6.119 -2.402 -3.680 1.00 0.00 N ATOM 151 CA ASP A 10 -6.957 -2.931 -4.808 1.00 0.00 C ATOM 152 C ASP A 10 -8.022 -1.899 -5.224 1.00 0.00 C ATOM 153 O ASP A 10 -9.143 -2.253 -5.537 1.00 0.00 O ATOM 154 CB ASP A 10 -7.622 -4.199 -4.262 1.00 0.00 C ATOM 155 CG ASP A 10 -8.196 -5.014 -5.422 1.00 0.00 C ATOM 156 OD1 ASP A 10 -9.367 -4.847 -5.716 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.454 -5.793 -5.997 1.00 0.00 O ATOM 0 H ASP A 10 -5.112 -2.430 -3.841 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.357 -3.137 -5.694 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.895 -4.795 -3.710 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.415 -3.934 -3.562 1.00 0.00 H new ATOM 162 N THR A 11 -7.681 -0.624 -5.234 1.00 0.00 N ATOM 163 CA THR A 11 -8.675 0.416 -5.633 1.00 0.00 C ATOM 164 C THR A 11 -7.999 1.482 -6.506 1.00 0.00 C ATOM 165 O THR A 11 -6.792 1.483 -6.661 1.00 0.00 O ATOM 166 CB THR A 11 -9.176 1.026 -4.316 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.126 2.042 -4.602 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.004 1.627 -3.534 1.00 0.00 C ATOM 0 H THR A 11 -6.759 -0.268 -4.983 1.00 0.00 H new ATOM 0 HA THR A 11 -9.495 0.000 -6.218 1.00 0.00 H new ATOM 0 HB THR A 11 -9.640 0.245 -3.713 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.450 2.433 -3.764 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.371 2.057 -2.602 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.276 0.846 -3.312 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.530 2.406 -4.131 1.00 0.00 H new ATOM 176 N TYR A 12 -8.761 2.385 -7.085 1.00 0.00 N ATOM 177 CA TYR A 12 -8.147 3.436 -7.949 1.00 0.00 C ATOM 178 C TYR A 12 -8.504 4.834 -7.413 1.00 0.00 C ATOM 179 O TYR A 12 -9.665 5.186 -7.330 1.00 0.00 O ATOM 180 CB TYR A 12 -8.768 3.212 -9.331 1.00 0.00 C ATOM 181 CG TYR A 12 -7.844 3.695 -10.440 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.831 3.012 -11.662 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.007 4.811 -10.260 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.990 3.436 -12.698 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.167 5.234 -11.297 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.159 4.547 -12.515 1.00 0.00 C ATOM 187 OH TYR A 12 -5.331 4.964 -13.537 1.00 0.00 O ATOM 0 H TYR A 12 -9.776 2.435 -6.994 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.059 3.376 -7.975 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.981 2.152 -9.468 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.720 3.739 -9.393 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.472 2.155 -11.806 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.012 5.343 -9.320 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.983 2.905 -13.639 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.525 6.091 -11.156 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.822 5.749 -13.246 1.00 0.00 H new ATOM 197 N LEU A 13 -7.519 5.639 -7.059 1.00 0.00 N ATOM 198 CA LEU A 13 -7.837 7.018 -6.543 1.00 0.00 C ATOM 199 C LEU A 13 -8.174 7.944 -7.723 1.00 0.00 C ATOM 200 O LEU A 13 -7.928 7.602 -8.865 1.00 0.00 O ATOM 201 CB LEU A 13 -6.583 7.519 -5.806 1.00 0.00 C ATOM 202 CG LEU A 13 -6.468 6.821 -4.446 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.508 5.633 -4.558 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.934 7.811 -3.404 1.00 0.00 C ATOM 0 H LEU A 13 -6.527 5.406 -7.104 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.696 7.005 -5.872 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.694 7.319 -6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.638 8.599 -5.668 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.452 6.466 -4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.427 5.138 -3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.888 4.927 -5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.525 5.988 -4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.853 7.313 -2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.951 8.169 -3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.618 8.656 -3.321 1.00 0.00 H new ATOM 216 N THR A 14 -8.744 9.105 -7.468 1.00 0.00 N ATOM 217 CA THR A 14 -9.098 10.025 -8.603 1.00 0.00 C ATOM 218 C THR A 14 -8.084 11.179 -8.750 1.00 0.00 C ATOM 219 O THR A 14 -7.867 11.665 -9.845 1.00 0.00 O ATOM 220 CB THR A 14 -10.512 10.559 -8.295 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.975 11.315 -9.405 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.508 11.449 -7.044 1.00 0.00 C ATOM 0 H THR A 14 -8.976 9.451 -6.537 1.00 0.00 H new ATOM 0 HA THR A 14 -9.071 9.492 -9.553 1.00 0.00 H new ATOM 0 HB THR A 14 -11.170 9.710 -8.111 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.874 11.656 -9.216 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.518 11.811 -6.852 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.160 10.871 -6.188 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.843 12.298 -7.203 1.00 0.00 H new ATOM 230 N HIS A 15 -7.463 11.632 -7.677 1.00 0.00 N ATOM 231 CA HIS A 15 -6.481 12.754 -7.805 1.00 0.00 C ATOM 232 C HIS A 15 -5.061 12.267 -7.474 1.00 0.00 C ATOM 233 O HIS A 15 -4.868 11.498 -6.552 1.00 0.00 O ATOM 234 CB HIS A 15 -6.931 13.809 -6.791 1.00 0.00 C ATOM 235 CG HIS A 15 -8.319 14.283 -7.129 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.707 14.580 -8.427 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.422 14.518 -6.346 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.993 14.973 -8.387 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.477 14.953 -7.142 1.00 0.00 N ATOM 0 H HIS A 15 -7.595 11.274 -6.731 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.453 13.152 -8.820 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.915 13.390 -5.785 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.238 14.650 -6.796 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.464 14.385 -5.275 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.564 15.268 -9.255 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.419 15.203 -6.840 1.00 0.00 H new ATOM 247 N ASP A 16 -4.067 12.711 -8.216 1.00 0.00 N ATOM 248 CA ASP A 16 -2.667 12.273 -7.934 1.00 0.00 C ATOM 249 C ASP A 16 -1.818 13.484 -7.514 1.00 0.00 C ATOM 250 O ASP A 16 -1.299 14.200 -8.351 1.00 0.00 O ATOM 251 CB ASP A 16 -2.161 11.687 -9.255 1.00 0.00 C ATOM 252 CG ASP A 16 -0.732 11.170 -9.073 1.00 0.00 C ATOM 253 OD1 ASP A 16 0.189 11.905 -9.391 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.583 10.047 -8.619 1.00 0.00 O ATOM 0 H ASP A 16 -4.170 13.355 -9.000 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.610 11.546 -7.124 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.814 10.876 -9.578 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.187 12.447 -10.035 1.00 0.00 H new ATOM 259 N SER A 17 -1.677 13.725 -6.227 1.00 0.00 N ATOM 260 CA SER A 17 -0.868 14.894 -5.766 1.00 0.00 C ATOM 261 C SER A 17 -0.094 14.532 -4.487 1.00 0.00 C ATOM 262 O SER A 17 -0.248 13.445 -3.967 1.00 0.00 O ATOM 263 CB SER A 17 -1.895 15.994 -5.485 1.00 0.00 C ATOM 264 OG SER A 17 -1.788 16.999 -6.485 1.00 0.00 O ATOM 0 H SER A 17 -2.088 13.162 -5.482 1.00 0.00 H new ATOM 0 HA SER A 17 -0.128 15.206 -6.503 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.901 15.576 -5.479 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.723 16.425 -4.499 1.00 0.00 H new ATOM 0 HG SER A 17 -2.445 17.705 -6.311 1.00 0.00 H new ATOM 270 N PRO A 18 0.717 15.454 -4.012 1.00 0.00 N ATOM 271 CA PRO A 18 1.508 15.196 -2.781 1.00 0.00 C ATOM 272 C PRO A 18 0.599 15.136 -1.538 1.00 0.00 C ATOM 273 O PRO A 18 0.899 14.427 -0.594 1.00 0.00 O ATOM 274 CB PRO A 18 2.462 16.386 -2.708 1.00 0.00 C ATOM 275 CG PRO A 18 1.785 17.472 -3.479 1.00 0.00 C ATOM 276 CD PRO A 18 0.976 16.799 -4.556 1.00 0.00 C ATOM 0 HA PRO A 18 2.029 14.239 -2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.640 16.687 -1.675 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.432 16.141 -3.140 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.144 18.067 -2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.517 18.152 -3.913 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.048 17.336 -4.754 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.524 16.751 -5.497 1.00 0.00 H new ATOM 284 N SER A 19 -0.508 15.857 -1.521 1.00 0.00 N ATOM 285 CA SER A 19 -1.409 15.803 -0.319 1.00 0.00 C ATOM 286 C SER A 19 -2.418 14.652 -0.470 1.00 0.00 C ATOM 287 O SER A 19 -2.691 13.940 0.478 1.00 0.00 O ATOM 288 CB SER A 19 -2.138 17.151 -0.261 1.00 0.00 C ATOM 289 OG SER A 19 -2.621 17.368 1.059 1.00 0.00 O ATOM 0 H SER A 19 -0.820 16.469 -2.275 1.00 0.00 H new ATOM 0 HA SER A 19 -0.843 15.626 0.596 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.462 17.956 -0.550 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.966 17.160 -0.970 1.00 0.00 H new ATOM 0 HG SER A 19 -3.086 18.230 1.100 1.00 0.00 H new ATOM 295 N VAL A 20 -2.973 14.459 -1.652 1.00 0.00 N ATOM 296 CA VAL A 20 -3.964 13.335 -1.835 1.00 0.00 C ATOM 297 C VAL A 20 -3.291 11.989 -1.511 1.00 0.00 C ATOM 298 O VAL A 20 -3.815 11.205 -0.742 1.00 0.00 O ATOM 299 CB VAL A 20 -4.415 13.376 -3.310 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.379 12.215 -3.603 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.116 14.710 -3.585 1.00 0.00 C ATOM 0 H VAL A 20 -2.788 15.019 -2.484 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.819 13.445 -1.169 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.542 13.278 -3.955 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.690 12.255 -4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.876 11.267 -3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.255 12.298 -2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.437 14.745 -4.626 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.985 14.805 -2.934 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.425 15.531 -3.391 1.00 0.00 H new ATOM 311 N ARG A 21 -2.134 11.711 -2.084 1.00 0.00 N ATOM 312 CA ARG A 21 -1.449 10.400 -1.778 1.00 0.00 C ATOM 313 C ARG A 21 -1.198 10.290 -0.267 1.00 0.00 C ATOM 314 O ARG A 21 -1.571 9.312 0.353 1.00 0.00 O ATOM 315 CB ARG A 21 -0.112 10.404 -2.539 1.00 0.00 C ATOM 316 CG ARG A 21 -0.377 10.309 -4.042 1.00 0.00 C ATOM 317 CD ARG A 21 0.883 10.716 -4.811 1.00 0.00 C ATOM 318 NE ARG A 21 0.755 10.062 -6.145 1.00 0.00 N ATOM 319 CZ ARG A 21 1.726 9.322 -6.603 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.283 8.428 -5.834 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.140 9.476 -7.831 1.00 0.00 N ATOM 0 H ARG A 21 -1.642 12.321 -2.737 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.063 9.552 -2.082 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.443 11.315 -2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.505 9.566 -2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.665 9.292 -4.307 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.209 10.958 -4.317 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.952 11.799 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.784 10.384 -4.295 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.091 10.193 -6.699 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.959 8.308 -4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.043 7.849 -6.192 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.704 10.175 -8.432 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.900 8.897 -8.189 1.00 0.00 H new ATOM 335 N LYS A 22 -0.586 11.293 0.339 1.00 0.00 N ATOM 336 CA LYS A 22 -0.350 11.223 1.827 1.00 0.00 C ATOM 337 C LYS A 22 -1.705 11.126 2.543 1.00 0.00 C ATOM 338 O LYS A 22 -1.860 10.364 3.478 1.00 0.00 O ATOM 339 CB LYS A 22 0.379 12.514 2.233 1.00 0.00 C ATOM 340 CG LYS A 22 1.891 12.285 2.182 1.00 0.00 C ATOM 341 CD LYS A 22 2.610 13.504 2.762 1.00 0.00 C ATOM 342 CE LYS A 22 4.093 13.450 2.385 1.00 0.00 C ATOM 343 NZ LYS A 22 4.212 14.309 1.174 1.00 0.00 N ATOM 0 H LYS A 22 -0.247 12.138 -0.121 1.00 0.00 H new ATOM 0 HA LYS A 22 0.247 10.352 2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.101 13.327 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.080 12.813 3.238 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.154 11.391 2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.210 12.116 1.153 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.160 14.420 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.500 13.522 3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.720 13.821 3.196 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.411 12.428 2.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.201 14.323 0.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.609 13.928 0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.909 15.277 1.404 1.00 0.00 H new ATOM 357 N THR A 23 -2.706 11.870 2.091 1.00 0.00 N ATOM 358 CA THR A 23 -4.065 11.773 2.746 1.00 0.00 C ATOM 359 C THR A 23 -4.514 10.301 2.724 1.00 0.00 C ATOM 360 O THR A 23 -5.002 9.781 3.710 1.00 0.00 O ATOM 361 CB THR A 23 -5.020 12.643 1.908 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.575 13.992 1.936 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.438 12.567 2.477 1.00 0.00 C ATOM 0 H THR A 23 -2.642 12.526 1.313 1.00 0.00 H new ATOM 0 HA THR A 23 -4.051 12.115 3.781 1.00 0.00 H new ATOM 0 HB THR A 23 -5.027 12.276 0.882 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.682 14.050 1.537 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.105 13.186 1.877 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.784 11.534 2.455 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.437 12.927 3.506 1.00 0.00 H new ATOM 371 N HIS A 24 -4.315 9.617 1.612 1.00 0.00 N ATOM 372 CA HIS A 24 -4.696 8.167 1.551 1.00 0.00 C ATOM 373 C HIS A 24 -3.825 7.379 2.546 1.00 0.00 C ATOM 374 O HIS A 24 -4.298 6.477 3.212 1.00 0.00 O ATOM 375 CB HIS A 24 -4.411 7.696 0.110 1.00 0.00 C ATOM 376 CG HIS A 24 -4.732 6.230 -0.013 1.00 0.00 C ATOM 377 ND1 HIS A 24 -6.015 5.763 -0.250 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.944 5.114 0.110 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.960 4.418 -0.255 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.718 3.972 -0.037 1.00 0.00 N ATOM 0 H HIS A 24 -3.910 9.998 0.757 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.744 8.011 1.809 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.010 8.271 -0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.365 7.872 -0.141 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.848 6.334 -0.394 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.880 5.123 0.294 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.814 3.777 -0.415 1.00 0.00 H new ATOM 388 N CYS A 25 -2.550 7.710 2.651 1.00 0.00 N ATOM 389 CA CYS A 25 -1.658 6.971 3.601 1.00 0.00 C ATOM 390 C CYS A 25 -1.609 7.694 4.958 1.00 0.00 C ATOM 391 O CYS A 25 -0.547 8.051 5.436 1.00 0.00 O ATOM 392 CB CYS A 25 -0.274 6.976 2.944 1.00 0.00 C ATOM 393 SG CYS A 25 0.731 5.639 3.634 1.00 0.00 S ATOM 0 H CYS A 25 -2.097 8.455 2.122 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.014 5.958 3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.372 6.851 1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.215 7.936 3.111 1.00 0.00 H new ATOM 0 HG CYS A 25 1.904 5.644 3.073 1.00 0.00 H new ATOM 399 N SER A 26 -2.746 7.913 5.588 1.00 0.00 N ATOM 400 CA SER A 26 -2.744 8.608 6.910 1.00 0.00 C ATOM 401 C SER A 26 -3.266 7.670 8.009 1.00 0.00 C ATOM 402 O SER A 26 -3.970 8.099 8.905 1.00 0.00 O ATOM 403 CB SER A 26 -3.684 9.800 6.733 1.00 0.00 C ATOM 404 OG SER A 26 -3.181 10.907 7.469 1.00 0.00 O ATOM 0 H SER A 26 -3.666 7.640 5.242 1.00 0.00 H new ATOM 0 HA SER A 26 -1.743 8.918 7.209 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.768 10.058 5.677 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.685 9.543 7.079 1.00 0.00 H new ATOM 0 HG SER A 26 -3.780 11.674 7.357 1.00 0.00 H new ATOM 410 N GLY A 27 -2.932 6.394 7.955 1.00 0.00 N ATOM 411 CA GLY A 27 -3.421 5.452 9.003 1.00 0.00 C ATOM 412 C GLY A 27 -2.388 4.341 9.229 1.00 0.00 C ATOM 413 O GLY A 27 -2.006 3.653 8.301 1.00 0.00 O ATOM 0 H GLY A 27 -2.346 5.975 7.233 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.599 5.990 9.934 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.374 5.018 8.699 1.00 0.00 H new ATOM 417 N ARG A 28 -1.944 4.141 10.456 1.00 0.00 N ATOM 418 CA ARG A 28 -0.943 3.041 10.715 1.00 0.00 C ATOM 419 C ARG A 28 -1.481 1.690 10.191 1.00 0.00 C ATOM 420 O ARG A 28 -0.712 0.819 9.830 1.00 0.00 O ATOM 421 CB ARG A 28 -0.749 2.981 12.241 1.00 0.00 C ATOM 422 CG ARG A 28 0.274 1.897 12.594 1.00 0.00 C ATOM 423 CD ARG A 28 0.826 2.153 13.998 1.00 0.00 C ATOM 424 NE ARG A 28 1.971 3.084 13.796 1.00 0.00 N ATOM 425 CZ ARG A 28 1.823 4.360 14.029 1.00 0.00 C ATOM 426 NH1 ARG A 28 1.909 5.216 13.049 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.590 4.778 15.243 1.00 0.00 N ATOM 0 H ARG A 28 -2.224 4.680 11.275 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.001 3.237 10.203 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.409 3.948 12.612 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.700 2.769 12.729 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.193 0.913 12.549 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.086 1.898 11.867 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.068 2.593 14.646 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.150 1.226 14.470 1.00 0.00 H new ATOM 0 HE ARG A 28 2.870 2.725 13.476 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.092 4.889 12.100 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.793 6.213 13.231 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.524 4.108 16.009 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.474 5.775 15.426 1.00 0.00 H new ATOM 441 N LYS A 29 -2.791 1.504 10.143 1.00 0.00 N ATOM 442 CA LYS A 29 -3.341 0.197 9.633 1.00 0.00 C ATOM 443 C LYS A 29 -2.906 -0.047 8.176 1.00 0.00 C ATOM 444 O LYS A 29 -2.734 -1.180 7.772 1.00 0.00 O ATOM 445 CB LYS A 29 -4.873 0.297 9.713 1.00 0.00 C ATOM 446 CG LYS A 29 -5.472 -1.107 9.837 1.00 0.00 C ATOM 447 CD LYS A 29 -5.052 -1.726 11.172 1.00 0.00 C ATOM 448 CE LYS A 29 -6.084 -2.772 11.598 1.00 0.00 C ATOM 449 NZ LYS A 29 -5.797 -3.030 13.036 1.00 0.00 N ATOM 0 H LYS A 29 -3.490 2.189 10.430 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.966 -0.634 10.230 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.164 0.905 10.570 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.262 0.793 8.824 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.559 -1.057 9.773 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.133 -1.733 9.011 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.069 -2.187 11.078 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.969 -0.951 11.934 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.100 -2.404 11.458 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.990 -3.683 11.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.465 -3.739 13.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.825 -3.385 13.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.901 -2.146 13.575 1.00 0.00 H new ATOM 463 N HIS A 30 -2.735 0.996 7.373 1.00 0.00 N ATOM 464 CA HIS A 30 -2.318 0.778 5.931 1.00 0.00 C ATOM 465 C HIS A 30 -1.101 -0.163 5.848 1.00 0.00 C ATOM 466 O HIS A 30 -1.061 -1.047 5.011 1.00 0.00 O ATOM 467 CB HIS A 30 -1.948 2.158 5.363 1.00 0.00 C ATOM 468 CG HIS A 30 -2.034 2.118 3.861 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.915 1.983 3.055 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.104 2.193 3.006 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.335 1.978 1.777 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.663 2.104 1.689 1.00 0.00 N ATOM 0 H HIS A 30 -2.863 1.970 7.647 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.128 0.317 5.366 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.622 2.919 5.757 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.940 2.433 5.674 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.134 2.304 3.309 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.678 1.884 0.925 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.230 2.129 0.841 1.00 0.00 H new ATOM 480 N LYS A 31 -0.116 0.004 6.712 1.00 0.00 N ATOM 481 CA LYS A 31 1.075 -0.918 6.658 1.00 0.00 C ATOM 482 C LYS A 31 0.614 -2.351 6.949 1.00 0.00 C ATOM 483 O LYS A 31 0.872 -3.256 6.176 1.00 0.00 O ATOM 484 CB LYS A 31 2.065 -0.444 7.735 1.00 0.00 C ATOM 485 CG LYS A 31 3.475 -0.919 7.375 1.00 0.00 C ATOM 486 CD LYS A 31 4.486 -0.294 8.338 1.00 0.00 C ATOM 487 CE LYS A 31 5.829 -1.014 8.208 1.00 0.00 C ATOM 488 NZ LYS A 31 6.449 -0.916 9.558 1.00 0.00 N ATOM 0 H LYS A 31 -0.084 0.722 7.436 1.00 0.00 H new ATOM 0 HA LYS A 31 1.549 -0.902 5.677 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.044 0.643 7.811 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.775 -0.837 8.709 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.529 -2.006 7.430 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.713 -0.639 6.349 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.607 0.766 8.117 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.121 -0.366 9.362 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.693 -2.054 7.911 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.457 -0.545 7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.376 -1.388 9.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.573 0.085 9.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.832 -1.377 10.257 1.00 0.00 H new ATOM 502 N GLU A 32 -0.093 -2.567 8.044 1.00 0.00 N ATOM 503 CA GLU A 32 -0.589 -3.959 8.343 1.00 0.00 C ATOM 504 C GLU A 32 -1.530 -4.407 7.210 1.00 0.00 C ATOM 505 O GLU A 32 -1.485 -5.541 6.775 1.00 0.00 O ATOM 506 CB GLU A 32 -1.353 -3.886 9.675 1.00 0.00 C ATOM 507 CG GLU A 32 -1.350 -5.262 10.343 1.00 0.00 C ATOM 508 CD GLU A 32 -1.644 -5.108 11.836 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.917 -4.380 12.490 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.592 -5.720 12.299 1.00 0.00 O ATOM 0 H GLU A 32 -0.344 -1.855 8.730 1.00 0.00 H new ATOM 0 HA GLU A 32 0.231 -4.674 8.414 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.889 -3.150 10.332 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.378 -3.557 9.501 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.098 -5.904 9.879 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.383 -5.745 10.200 1.00 0.00 H new ATOM 517 N ASN A 33 -2.373 -3.514 6.717 1.00 0.00 N ATOM 518 CA ASN A 33 -3.302 -3.898 5.591 1.00 0.00 C ATOM 519 C ASN A 33 -2.488 -4.433 4.399 1.00 0.00 C ATOM 520 O ASN A 33 -2.899 -5.368 3.737 1.00 0.00 O ATOM 521 CB ASN A 33 -4.052 -2.616 5.186 1.00 0.00 C ATOM 522 CG ASN A 33 -5.221 -2.380 6.151 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.869 -3.318 6.573 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.523 -1.162 6.527 1.00 0.00 N ATOM 0 H ASN A 33 -2.457 -2.550 7.041 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.996 -4.680 5.899 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.373 -1.763 5.205 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.422 -2.706 4.165 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.298 -1.004 7.171 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.983 -0.371 6.176 1.00 0.00 H new ATOM 531 N VAL A 34 -1.332 -3.855 4.119 1.00 0.00 N ATOM 532 CA VAL A 34 -0.503 -4.360 2.961 1.00 0.00 C ATOM 533 C VAL A 34 -0.213 -5.867 3.132 1.00 0.00 C ATOM 534 O VAL A 34 -0.158 -6.595 2.159 1.00 0.00 O ATOM 535 CB VAL A 34 0.802 -3.533 2.965 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.797 -4.090 1.937 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.467 -2.083 2.605 1.00 0.00 C ATOM 0 H VAL A 34 -0.932 -3.069 4.632 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.025 -4.245 2.011 1.00 0.00 H new ATOM 0 HB VAL A 34 1.255 -3.586 3.955 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.710 -3.495 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.034 -5.125 2.184 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.355 -4.047 0.942 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.380 -1.488 2.604 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.011 -2.050 1.615 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.230 -1.678 3.339 1.00 0.00 H new ATOM 547 N LYS A 35 -0.036 -6.350 4.353 1.00 0.00 N ATOM 548 CA LYS A 35 0.236 -7.827 4.539 1.00 0.00 C ATOM 549 C LYS A 35 -0.874 -8.648 3.867 1.00 0.00 C ATOM 550 O LYS A 35 -0.604 -9.623 3.193 1.00 0.00 O ATOM 551 CB LYS A 35 0.250 -8.090 6.053 1.00 0.00 C ATOM 552 CG LYS A 35 0.972 -9.410 6.334 1.00 0.00 C ATOM 553 CD LYS A 35 0.743 -9.817 7.791 1.00 0.00 C ATOM 554 CE LYS A 35 1.932 -10.648 8.282 1.00 0.00 C ATOM 555 NZ LYS A 35 1.483 -11.233 9.576 1.00 0.00 N ATOM 0 H LYS A 35 -0.067 -5.799 5.211 1.00 0.00 H new ATOM 0 HA LYS A 35 1.186 -8.114 4.088 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.751 -7.272 6.571 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.770 -8.132 6.435 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.603 -10.188 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.039 -9.302 6.139 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.624 -8.930 8.413 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.178 -10.393 7.878 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.192 -11.427 7.565 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.819 -10.028 8.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.245 -11.817 9.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.249 -10.468 10.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.642 -11.823 9.417 1.00 0.00 H new ATOM 569 N ASP A 36 -2.120 -8.250 4.026 1.00 0.00 N ATOM 570 CA ASP A 36 -3.235 -9.016 3.361 1.00 0.00 C ATOM 571 C ASP A 36 -3.024 -9.053 1.834 1.00 0.00 C ATOM 572 O ASP A 36 -3.461 -9.979 1.176 1.00 0.00 O ATOM 573 CB ASP A 36 -4.541 -8.278 3.694 1.00 0.00 C ATOM 574 CG ASP A 36 -5.730 -9.075 3.152 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.050 -10.095 3.738 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.299 -8.649 2.159 1.00 0.00 O ATOM 0 H ASP A 36 -2.411 -7.443 4.577 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.263 -10.046 3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.635 -8.152 4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.529 -7.280 3.256 1.00 0.00 H new ATOM 581 N TYR A 37 -2.361 -8.060 1.256 1.00 0.00 N ATOM 582 CA TYR A 37 -2.148 -8.083 -0.235 1.00 0.00 C ATOM 583 C TYR A 37 -1.154 -9.191 -0.615 1.00 0.00 C ATOM 584 O TYR A 37 -1.442 -10.012 -1.467 1.00 0.00 O ATOM 585 CB TYR A 37 -1.581 -6.708 -0.622 1.00 0.00 C ATOM 586 CG TYR A 37 -1.504 -6.598 -2.127 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.663 -6.340 -2.868 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.276 -6.755 -2.778 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.592 -6.239 -4.263 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.205 -6.654 -4.173 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.364 -6.395 -4.915 1.00 0.00 C ATOM 592 OH TYR A 37 -1.294 -6.295 -6.290 1.00 0.00 O ATOM 0 H TYR A 37 -1.968 -7.255 1.743 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.082 -8.285 -0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.214 -5.916 -0.221 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.591 -6.576 -0.186 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.611 -6.219 -2.365 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.617 -6.954 -2.205 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.486 -6.041 -4.836 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.743 -6.776 -4.676 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.368 -6.428 -6.581 1.00 0.00 H new ATOM 602 N TYR A 38 0.012 -9.235 0.006 1.00 0.00 N ATOM 603 CA TYR A 38 0.997 -10.313 -0.344 1.00 0.00 C ATOM 604 C TYR A 38 0.960 -11.465 0.683 1.00 0.00 C ATOM 605 O TYR A 38 1.962 -12.108 0.925 1.00 0.00 O ATOM 606 CB TYR A 38 2.387 -9.635 -0.416 1.00 0.00 C ATOM 607 CG TYR A 38 2.890 -9.213 0.953 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.631 -7.921 1.428 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.638 -10.103 1.736 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.108 -7.523 2.680 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.112 -9.705 2.991 1.00 0.00 C ATOM 612 CZ TYR A 38 3.847 -8.416 3.463 1.00 0.00 C ATOM 613 OH TYR A 38 4.319 -8.023 4.699 1.00 0.00 O ATOM 0 H TYR A 38 0.316 -8.581 0.727 1.00 0.00 H new ATOM 0 HA TYR A 38 0.752 -10.773 -1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.102 -10.323 -0.868 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.330 -8.762 -1.066 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.061 -7.230 0.825 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.849 -11.097 1.370 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.906 -6.526 3.043 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.683 -10.394 3.595 1.00 0.00 H new ATOM 0 HH TYR A 38 4.811 -8.763 5.112 1.00 0.00 H new ATOM 623 N GLN A 39 -0.189 -11.760 1.266 1.00 0.00 N ATOM 624 CA GLN A 39 -0.253 -12.899 2.248 1.00 0.00 C ATOM 625 C GLN A 39 -0.401 -14.230 1.493 1.00 0.00 C ATOM 626 O GLN A 39 0.189 -15.226 1.867 1.00 0.00 O ATOM 627 CB GLN A 39 -1.483 -12.647 3.136 1.00 0.00 C ATOM 628 CG GLN A 39 -1.571 -13.735 4.208 1.00 0.00 C ATOM 629 CD GLN A 39 -2.623 -13.342 5.252 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.806 -13.394 4.981 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.247 -12.945 6.444 1.00 0.00 N ATOM 0 H GLN A 39 -1.069 -11.270 1.107 1.00 0.00 H new ATOM 0 HA GLN A 39 0.654 -12.957 2.850 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.411 -11.665 3.604 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.389 -12.646 2.529 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.835 -14.689 3.752 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.601 -13.868 4.686 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.255 -12.899 6.677 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.947 -12.682 7.138 1.00 0.00 H new ATOM 640 N LYS A 40 -1.171 -14.253 0.424 1.00 0.00 N ATOM 641 CA LYS A 40 -1.336 -15.522 -0.358 1.00 0.00 C ATOM 642 C LYS A 40 -0.621 -15.416 -1.717 1.00 0.00 C ATOM 643 O LYS A 40 -1.051 -16.007 -2.690 1.00 0.00 O ATOM 644 CB LYS A 40 -2.837 -15.655 -0.578 1.00 0.00 C ATOM 645 CG LYS A 40 -3.221 -17.133 -0.647 1.00 0.00 C ATOM 646 CD LYS A 40 -4.649 -17.265 -1.183 1.00 0.00 C ATOM 647 CE LYS A 40 -4.948 -18.735 -1.490 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.168 -19.367 -0.159 1.00 0.00 N ATOM 0 H LYS A 40 -1.688 -13.451 0.063 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.911 -16.378 0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.377 -15.167 0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.125 -15.152 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.527 -17.670 -1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.149 -17.585 0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.360 -16.884 -0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.767 -16.663 -2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.828 -18.835 -2.125 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.119 -19.205 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.504 -20.158 -0.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.010 -18.663 0.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.144 -19.722 -0.100 1.00 0.00 H new ATOM 662 N TRP A 41 0.462 -14.672 -1.798 1.00 0.00 N ATOM 663 CA TRP A 41 1.187 -14.542 -3.109 1.00 0.00 C ATOM 664 C TRP A 41 2.182 -15.702 -3.281 1.00 0.00 C ATOM 665 O TRP A 41 2.312 -16.251 -4.358 1.00 0.00 O ATOM 666 CB TRP A 41 1.928 -13.197 -3.057 1.00 0.00 C ATOM 667 CG TRP A 41 2.350 -12.781 -4.433 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.602 -12.906 -5.555 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.604 -12.166 -4.848 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.316 -12.408 -6.629 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.557 -11.940 -6.244 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.766 -11.787 -4.154 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.626 -11.360 -6.927 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.844 -11.202 -4.838 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.774 -10.990 -6.222 1.00 0.00 C ATOM 0 H TRP A 41 0.872 -14.154 -1.021 1.00 0.00 H new ATOM 0 HA TRP A 41 0.499 -14.579 -3.953 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.282 -12.435 -2.622 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.802 -13.281 -2.411 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.608 -13.327 -5.603 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.969 -12.389 -7.588 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.830 -11.947 -3.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.567 -11.198 -7.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.732 -10.914 -4.295 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.607 -10.541 -6.743 1.00 0.00 H new ATOM 686 N MET A 42 2.880 -16.090 -2.227 1.00 0.00 N ATOM 687 CA MET A 42 3.858 -17.231 -2.348 1.00 0.00 C ATOM 688 C MET A 42 4.508 -17.584 -0.991 1.00 0.00 C ATOM 689 O MET A 42 4.635 -18.750 -0.662 1.00 0.00 O ATOM 690 CB MET A 42 4.932 -16.792 -3.365 1.00 0.00 C ATOM 691 CG MET A 42 5.509 -15.421 -2.997 1.00 0.00 C ATOM 692 SD MET A 42 6.454 -14.771 -4.398 1.00 0.00 S ATOM 693 CE MET A 42 5.081 -14.653 -5.571 1.00 0.00 C ATOM 0 H MET A 42 2.815 -15.671 -1.300 1.00 0.00 H new ATOM 0 HA MET A 42 3.340 -18.131 -2.679 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.733 -17.531 -3.396 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.497 -16.751 -4.364 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.704 -14.733 -2.737 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.151 -15.508 -2.120 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.267 -13.835 -6.267 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.994 -15.588 -6.124 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.154 -14.464 -5.029 1.00 0.00 H new ATOM 703 N GLU A 43 4.925 -16.612 -0.201 1.00 0.00 N ATOM 704 CA GLU A 43 5.562 -16.940 1.112 1.00 0.00 C ATOM 705 C GLU A 43 4.713 -16.395 2.272 1.00 0.00 C ATOM 706 O GLU A 43 3.710 -15.742 2.056 1.00 0.00 O ATOM 707 CB GLU A 43 6.926 -16.247 1.076 1.00 0.00 C ATOM 708 CG GLU A 43 7.956 -17.182 0.439 1.00 0.00 C ATOM 709 CD GLU A 43 7.784 -17.174 -1.081 1.00 0.00 C ATOM 710 OE1 GLU A 43 8.247 -16.232 -1.705 1.00 0.00 O ATOM 711 OE2 GLU A 43 7.193 -18.109 -1.596 1.00 0.00 O ATOM 0 H GLU A 43 4.850 -15.617 -0.412 1.00 0.00 H new ATOM 0 HA GLU A 43 5.653 -18.015 1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.860 -15.320 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.237 -15.980 2.086 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.964 -16.863 0.703 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.831 -18.194 0.824 1.00 0.00 H new ATOM 718 N GLU A 44 5.107 -16.658 3.503 1.00 0.00 N ATOM 719 CA GLU A 44 4.310 -16.147 4.669 1.00 0.00 C ATOM 720 C GLU A 44 4.973 -14.896 5.271 1.00 0.00 C ATOM 721 O GLU A 44 4.299 -13.938 5.598 1.00 0.00 O ATOM 722 CB GLU A 44 4.289 -17.289 5.693 1.00 0.00 C ATOM 723 CG GLU A 44 3.370 -18.406 5.195 1.00 0.00 C ATOM 724 CD GLU A 44 2.694 -19.082 6.389 1.00 0.00 C ATOM 725 OE1 GLU A 44 3.381 -19.782 7.115 1.00 0.00 O ATOM 726 OE2 GLU A 44 1.501 -18.890 6.557 1.00 0.00 O ATOM 0 H GLU A 44 5.937 -17.199 3.747 1.00 0.00 H new ATOM 0 HA GLU A 44 3.303 -15.858 4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.297 -17.674 5.845 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.940 -16.920 6.658 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.617 -17.998 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.944 -19.138 4.627 1.00 0.00 H new ATOM 733 N GLN A 45 6.284 -14.889 5.422 1.00 0.00 N ATOM 734 CA GLN A 45 6.963 -13.686 6.003 1.00 0.00 C ATOM 735 C GLN A 45 7.679 -12.895 4.897 1.00 0.00 C ATOM 736 O GLN A 45 8.867 -13.058 4.686 1.00 0.00 O ATOM 737 CB GLN A 45 7.974 -14.229 7.018 1.00 0.00 C ATOM 738 CG GLN A 45 8.459 -13.089 7.916 1.00 0.00 C ATOM 739 CD GLN A 45 7.305 -12.617 8.810 1.00 0.00 C ATOM 740 OE1 GLN A 45 6.965 -13.275 9.773 1.00 0.00 O ATOM 741 NE2 GLN A 45 6.683 -11.496 8.536 1.00 0.00 N ATOM 0 H GLN A 45 6.904 -15.659 5.169 1.00 0.00 H new ATOM 0 HA GLN A 45 6.252 -13.007 6.473 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.514 -15.011 7.622 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.819 -14.682 6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.295 -13.425 8.530 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.823 -12.262 7.307 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.965 -10.940 7.728 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.917 -11.179 9.130 1.00 0.00 H new ATOM 750 N ALA A 46 6.971 -12.040 4.188 1.00 0.00 N ATOM 751 CA ALA A 46 7.618 -11.246 3.101 1.00 0.00 C ATOM 752 C ALA A 46 7.548 -9.746 3.429 1.00 0.00 C ATOM 753 O ALA A 46 6.766 -9.017 2.847 1.00 0.00 O ATOM 754 CB ALA A 46 6.806 -11.562 1.844 1.00 0.00 C ATOM 0 H ALA A 46 5.975 -11.862 4.319 1.00 0.00 H new ATOM 0 HA ALA A 46 8.672 -11.494 2.976 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.219 -11.015 0.997 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.850 -12.632 1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.769 -11.264 1.997 1.00 0.00 H new ATOM 760 N GLN A 47 8.364 -9.274 4.351 1.00 0.00 N ATOM 761 CA GLN A 47 8.334 -7.816 4.694 1.00 0.00 C ATOM 762 C GLN A 47 9.596 -7.113 4.165 1.00 0.00 C ATOM 763 O GLN A 47 10.105 -6.201 4.789 1.00 0.00 O ATOM 764 CB GLN A 47 8.282 -7.754 6.222 1.00 0.00 C ATOM 765 CG GLN A 47 7.344 -6.624 6.653 1.00 0.00 C ATOM 766 CD GLN A 47 8.151 -5.336 6.852 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.439 -4.638 5.900 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.534 -4.983 8.056 1.00 0.00 N ATOM 0 H GLN A 47 9.040 -9.831 4.873 1.00 0.00 H new ATOM 0 HA GLN A 47 7.479 -7.312 4.243 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.932 -8.705 6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.281 -7.586 6.624 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.573 -6.469 5.898 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.835 -6.893 7.578 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.295 -5.565 8.859 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.071 -4.126 8.190 1.00 0.00 H new ATOM 777 N SER A 48 10.100 -7.517 3.015 1.00 0.00 N ATOM 778 CA SER A 48 11.316 -6.852 2.452 1.00 0.00 C ATOM 779 C SER A 48 10.925 -6.045 1.205 1.00 0.00 C ATOM 780 O SER A 48 11.186 -4.859 1.124 1.00 0.00 O ATOM 781 CB SER A 48 12.270 -7.990 2.081 1.00 0.00 C ATOM 782 OG SER A 48 13.603 -7.498 2.063 1.00 0.00 O ATOM 0 H SER A 48 9.720 -8.275 2.449 1.00 0.00 H new ATOM 0 HA SER A 48 11.778 -6.162 3.158 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.180 -8.804 2.800 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.007 -8.397 1.105 1.00 0.00 H new ATOM 0 HG SER A 48 14.217 -8.225 1.827 1.00 0.00 H new ATOM 788 N LEU A 49 10.284 -6.672 0.236 1.00 0.00 N ATOM 789 CA LEU A 49 9.865 -5.913 -0.998 1.00 0.00 C ATOM 790 C LEU A 49 8.872 -4.779 -0.650 1.00 0.00 C ATOM 791 O LEU A 49 8.728 -3.842 -1.413 1.00 0.00 O ATOM 792 CB LEU A 49 9.206 -6.932 -1.951 1.00 0.00 C ATOM 793 CG LEU A 49 7.962 -7.558 -1.291 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.764 -7.451 -2.240 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.228 -9.038 -0.977 1.00 0.00 C ATOM 0 H LEU A 49 10.036 -7.661 0.245 1.00 0.00 H new ATOM 0 HA LEU A 49 10.731 -5.442 -1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.923 -6.439 -2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.921 -7.713 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 49 7.744 -7.024 -0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.887 -7.895 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.566 -6.402 -2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.986 -7.980 -3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.345 -9.475 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.452 -9.571 -1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.076 -9.119 -0.296 1.00 0.00 H new ATOM 807 N ILE A 50 8.190 -4.837 0.485 1.00 0.00 N ATOM 808 CA ILE A 50 7.228 -3.729 0.831 1.00 0.00 C ATOM 809 C ILE A 50 8.018 -2.463 1.205 1.00 0.00 C ATOM 810 O ILE A 50 7.708 -1.380 0.742 1.00 0.00 O ATOM 811 CB ILE A 50 6.400 -4.224 2.038 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.622 -5.494 1.649 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.419 -3.131 2.493 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.652 -5.194 0.500 1.00 0.00 C ATOM 0 H ILE A 50 8.258 -5.589 1.171 1.00 0.00 H new ATOM 0 HA ILE A 50 6.578 -3.484 -0.009 1.00 0.00 H new ATOM 0 HB ILE A 50 7.077 -4.454 2.861 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.318 -6.278 1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.070 -5.869 2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.841 -3.492 3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.976 -2.240 2.784 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.743 -2.885 1.674 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.109 -6.101 0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.945 -4.426 0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.212 -4.841 -0.366 1.00 0.00 H new ATOM 826 N ASP A 51 9.035 -2.586 2.034 1.00 0.00 N ATOM 827 CA ASP A 51 9.833 -1.366 2.420 1.00 0.00 C ATOM 828 C ASP A 51 10.466 -0.733 1.169 1.00 0.00 C ATOM 829 O ASP A 51 10.533 0.475 1.055 1.00 0.00 O ATOM 830 CB ASP A 51 10.931 -1.839 3.387 1.00 0.00 C ATOM 831 CG ASP A 51 11.639 -0.623 3.990 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.267 -0.228 5.082 1.00 0.00 O ATOM 833 OD2 ASP A 51 12.541 -0.110 3.349 1.00 0.00 O ATOM 0 H ASP A 51 9.344 -3.462 2.455 1.00 0.00 H new ATOM 0 HA ASP A 51 9.198 -0.615 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.495 -2.449 4.178 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.649 -2.467 2.860 1.00 0.00 H new ATOM 838 N LYS A 52 10.936 -1.533 0.229 1.00 0.00 N ATOM 839 CA LYS A 52 11.567 -0.942 -1.011 1.00 0.00 C ATOM 840 C LYS A 52 10.594 0.032 -1.705 1.00 0.00 C ATOM 841 O LYS A 52 11.014 1.029 -2.259 1.00 0.00 O ATOM 842 CB LYS A 52 11.884 -2.118 -1.949 1.00 0.00 C ATOM 843 CG LYS A 52 12.762 -1.627 -3.105 1.00 0.00 C ATOM 844 CD LYS A 52 14.233 -1.899 -2.783 1.00 0.00 C ATOM 845 CE LYS A 52 14.852 -0.659 -2.135 1.00 0.00 C ATOM 846 NZ LYS A 52 16.321 -0.825 -2.313 1.00 0.00 N ATOM 0 H LYS A 52 10.912 -2.552 0.263 1.00 0.00 H new ATOM 0 HA LYS A 52 12.466 -0.382 -0.755 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.396 -2.908 -1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.960 -2.547 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.482 -2.133 -4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.606 -0.560 -3.266 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.317 -2.753 -2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.774 -2.155 -3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.497 0.255 -2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.587 -0.591 -1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.816 -0.012 -1.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.631 -1.699 -1.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.544 -0.880 -3.327 1.00 0.00 H new ATOM 860 N THR A 53 9.303 -0.241 -1.682 1.00 0.00 N ATOM 861 CA THR A 53 8.333 0.694 -2.350 1.00 0.00 C ATOM 862 C THR A 53 7.826 1.744 -1.346 1.00 0.00 C ATOM 863 O THR A 53 7.660 2.899 -1.692 1.00 0.00 O ATOM 864 CB THR A 53 7.171 -0.179 -2.848 1.00 0.00 C ATOM 865 OG1 THR A 53 7.676 -1.183 -3.718 1.00 0.00 O ATOM 866 CG2 THR A 53 6.162 0.690 -3.601 1.00 0.00 C ATOM 0 H THR A 53 8.886 -1.058 -1.236 1.00 0.00 H new ATOM 0 HA THR A 53 8.802 1.234 -3.172 1.00 0.00 H new ATOM 0 HB THR A 53 6.678 -0.648 -1.997 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.937 -1.742 -4.036 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.339 0.069 -3.953 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.776 1.460 -2.934 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.652 1.161 -4.453 1.00 0.00 H new