USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=20 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 -137:sc= 0.281 USER MOD Set 1.2: A 9 CYS SG : rot 152:sc= 0.629 USER MOD Set 1.3: A 24 HIS : no HE2:sc= 0.0659 K(o=0.98,f=-0.89) USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0 X(o=0.98,f=0.53) 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= -0.0744 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0155 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.57! K(o=-2.6!,f=-1.8) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0291 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 87:sc= 0.842 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= -0.272 K(o=-0.27,f=-2.2!) 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+ -157:sc= 0 (180deg=-0.0087) USER MOD Single : A 42 MET CE :methyl 140:sc= -4.41! (180deg=-5.59!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0.0414 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 90:sc= 0.558 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -5.690 10.826 -11.822 1.00 0.00 N ATOM 35 CA LYS A 3 -6.187 9.877 -10.780 1.00 0.00 C ATOM 36 C LYS A 3 -5.024 9.029 -10.240 1.00 0.00 C ATOM 37 O LYS A 3 -4.063 8.774 -10.942 1.00 0.00 O ATOM 38 CB LYS A 3 -7.212 8.991 -11.499 1.00 0.00 C ATOM 39 CG LYS A 3 -8.331 9.859 -12.100 1.00 0.00 C ATOM 40 CD LYS A 3 -9.707 9.347 -11.643 1.00 0.00 C ATOM 41 CE LYS A 3 -10.615 9.138 -12.859 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.915 8.681 -12.294 1.00 0.00 N ATOM 0 HA LYS A 3 -6.627 10.394 -9.927 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.721 8.420 -12.287 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.636 8.270 -10.799 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.201 10.897 -11.792 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.271 9.839 -13.188 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.593 8.410 -11.098 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.162 10.062 -10.957 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.734 10.061 -13.426 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.198 8.396 -13.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.591 8.516 -13.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.772 7.797 -11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.291 9.410 -11.655 1.00 0.00 H new ATOM 56 N PHE A 4 -5.097 8.590 -8.998 1.00 0.00 N ATOM 57 CA PHE A 4 -3.985 7.764 -8.429 1.00 0.00 C ATOM 58 C PHE A 4 -4.448 6.312 -8.214 1.00 0.00 C ATOM 59 O PHE A 4 -5.633 6.036 -8.176 1.00 0.00 O ATOM 60 CB PHE A 4 -3.637 8.426 -7.092 1.00 0.00 C ATOM 61 CG PHE A 4 -2.464 7.714 -6.464 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.681 6.604 -5.639 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.161 8.165 -6.703 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.594 5.943 -5.055 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.074 7.504 -6.117 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.290 6.393 -5.294 1.00 0.00 C ATOM 0 H PHE A 4 -5.874 8.769 -8.362 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.124 7.721 -9.096 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.396 9.478 -7.247 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.497 8.391 -6.423 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.687 6.258 -5.453 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.994 9.022 -7.339 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.761 5.086 -4.420 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.932 7.852 -6.300 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.549 5.883 -4.844 1.00 0.00 H new ATOM 76 N TYR A 5 -3.524 5.380 -8.079 1.00 0.00 N ATOM 77 CA TYR A 5 -3.917 3.952 -7.874 1.00 0.00 C ATOM 78 C TYR A 5 -3.063 3.319 -6.761 1.00 0.00 C ATOM 79 O TYR A 5 -1.857 3.484 -6.737 1.00 0.00 O ATOM 80 CB TYR A 5 -3.627 3.279 -9.219 1.00 0.00 C ATOM 81 CG TYR A 5 -4.014 1.821 -9.159 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.309 1.455 -8.775 1.00 0.00 C ATOM 83 CD2 TYR A 5 -3.077 0.834 -9.490 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.669 0.104 -8.722 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.438 -0.518 -9.438 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.733 -0.883 -9.054 1.00 0.00 C ATOM 87 OH TYR A 5 -5.088 -2.215 -9.003 1.00 0.00 O ATOM 0 H TYR A 5 -2.519 5.552 -8.103 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.959 3.844 -7.572 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.182 3.779 -10.013 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.569 3.373 -9.462 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.031 2.216 -8.519 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.077 1.115 -9.785 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.669 -0.177 -8.425 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.716 -1.279 -9.694 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.322 -2.768 -9.265 1.00 0.00 H new ATOM 97 N CYS A 6 -3.670 2.590 -5.844 1.00 0.00 N ATOM 98 CA CYS A 6 -2.874 1.948 -4.750 1.00 0.00 C ATOM 99 C CYS A 6 -2.930 0.419 -4.884 1.00 0.00 C ATOM 100 O CYS A 6 -3.869 -0.208 -4.432 1.00 0.00 O ATOM 101 CB CYS A 6 -3.539 2.393 -3.443 1.00 0.00 C ATOM 102 SG CYS A 6 -2.526 1.854 -2.041 1.00 0.00 S ATOM 0 H CYS A 6 -4.674 2.416 -5.810 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.824 2.238 -4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.651 3.477 -3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.540 1.968 -3.368 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.295 1.372 -1.110 1.00 0.00 H new ATOM 107 N ASP A 7 -1.933 -0.194 -5.500 1.00 0.00 N ATOM 108 CA ASP A 7 -1.956 -1.700 -5.648 1.00 0.00 C ATOM 109 C ASP A 7 -2.158 -2.374 -4.275 1.00 0.00 C ATOM 110 O ASP A 7 -2.833 -3.382 -4.176 1.00 0.00 O ATOM 111 CB ASP A 7 -0.601 -2.109 -6.252 1.00 0.00 C ATOM 112 CG ASP A 7 0.538 -1.639 -5.344 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.781 -2.294 -4.343 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.149 -0.634 -5.665 1.00 0.00 O ATOM 0 H ASP A 7 -1.118 0.272 -5.900 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.779 -2.015 -6.289 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.559 -3.192 -6.372 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.489 -1.673 -7.245 1.00 0.00 H new ATOM 119 N TYR A 8 -1.591 -1.825 -3.216 1.00 0.00 N ATOM 120 CA TYR A 8 -1.783 -2.454 -1.859 1.00 0.00 C ATOM 121 C TYR A 8 -3.278 -2.455 -1.483 1.00 0.00 C ATOM 122 O TYR A 8 -3.745 -3.356 -0.811 1.00 0.00 O ATOM 123 CB TYR A 8 -0.992 -1.599 -0.855 1.00 0.00 C ATOM 124 CG TYR A 8 0.480 -1.655 -1.188 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.099 -0.566 -1.815 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.229 -2.794 -0.867 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.464 -0.618 -2.123 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.593 -2.845 -1.174 1.00 0.00 C ATOM 129 CZ TYR A 8 3.211 -1.757 -1.803 1.00 0.00 C ATOM 130 OH TYR A 8 4.556 -1.808 -2.105 1.00 0.00 O ATOM 0 H TYR A 8 -1.014 -0.984 -3.231 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.435 -3.487 -1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.343 -0.567 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.160 -1.963 0.159 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.523 0.314 -2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.753 -3.634 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.940 0.221 -2.608 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.170 -3.724 -0.926 1.00 0.00 H new ATOM 0 HH TYR A 8 4.924 -2.669 -1.815 1.00 0.00 H new ATOM 140 N CYS A 9 -4.036 -1.459 -1.907 1.00 0.00 N ATOM 141 CA CYS A 9 -5.499 -1.428 -1.561 1.00 0.00 C ATOM 142 C CYS A 9 -6.379 -2.006 -2.693 1.00 0.00 C ATOM 143 O CYS A 9 -7.577 -2.130 -2.525 1.00 0.00 O ATOM 144 CB CYS A 9 -5.838 0.052 -1.346 1.00 0.00 C ATOM 145 SG CYS A 9 -5.244 0.580 0.276 1.00 0.00 S ATOM 0 H CYS A 9 -3.706 -0.676 -2.471 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.695 -2.039 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.379 0.658 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.915 0.203 -1.417 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.971 1.851 0.246 1.00 0.00 H new ATOM 150 N ASP A 10 -5.822 -2.355 -3.846 1.00 0.00 N ATOM 151 CA ASP A 10 -6.665 -2.909 -4.959 1.00 0.00 C ATOM 152 C ASP A 10 -7.835 -1.958 -5.270 1.00 0.00 C ATOM 153 O ASP A 10 -8.942 -2.394 -5.522 1.00 0.00 O ATOM 154 CB ASP A 10 -7.185 -4.259 -4.451 1.00 0.00 C ATOM 155 CG ASP A 10 -6.003 -5.181 -4.147 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.012 -5.794 -3.092 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.108 -5.257 -4.973 1.00 0.00 O ATOM 0 H ASP A 10 -4.827 -2.278 -4.056 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.095 -3.021 -5.881 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.787 -4.114 -3.554 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.833 -4.716 -5.199 1.00 0.00 H new ATOM 162 N THR A 11 -7.596 -0.661 -5.254 1.00 0.00 N ATOM 163 CA THR A 11 -8.693 0.309 -5.549 1.00 0.00 C ATOM 164 C THR A 11 -8.147 1.482 -6.378 1.00 0.00 C ATOM 165 O THR A 11 -6.953 1.594 -6.579 1.00 0.00 O ATOM 166 CB THR A 11 -9.192 0.789 -4.181 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.249 1.720 -4.366 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.051 1.461 -3.409 1.00 0.00 C ATOM 0 H THR A 11 -6.690 -0.240 -5.049 1.00 0.00 H new ATOM 0 HA THR A 11 -9.499 -0.141 -6.129 1.00 0.00 H new ATOM 0 HB THR A 11 -9.550 -0.069 -3.611 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.571 2.027 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.417 1.798 -2.439 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.240 0.747 -3.263 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.683 2.317 -3.975 1.00 0.00 H new ATOM 176 N TYR A 12 -9.006 2.351 -6.863 1.00 0.00 N ATOM 177 CA TYR A 12 -8.521 3.502 -7.680 1.00 0.00 C ATOM 178 C TYR A 12 -8.900 4.833 -7.012 1.00 0.00 C ATOM 179 O TYR A 12 -10.005 4.990 -6.526 1.00 0.00 O ATOM 180 CB TYR A 12 -9.236 3.349 -9.019 1.00 0.00 C ATOM 181 CG TYR A 12 -8.466 4.074 -10.096 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.915 5.311 -10.571 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.304 3.501 -10.623 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.198 5.976 -11.573 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.587 4.164 -11.624 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.034 5.403 -12.100 1.00 0.00 C ATOM 187 OH TYR A 12 -6.328 6.058 -13.087 1.00 0.00 O ATOM 0 H TYR A 12 -10.016 2.310 -6.727 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.436 3.508 -7.789 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.329 2.293 -9.274 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.247 3.750 -8.950 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.813 5.752 -10.165 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.960 2.545 -10.256 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.543 6.932 -11.940 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.689 3.721 -12.030 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.546 5.524 -13.340 1.00 0.00 H new ATOM 197 N LEU A 13 -8.001 5.798 -6.993 1.00 0.00 N ATOM 198 CA LEU A 13 -8.337 7.117 -6.361 1.00 0.00 C ATOM 199 C LEU A 13 -8.790 8.107 -7.445 1.00 0.00 C ATOM 200 O LEU A 13 -8.645 7.842 -8.623 1.00 0.00 O ATOM 201 CB LEU A 13 -7.051 7.604 -5.676 1.00 0.00 C ATOM 202 CG LEU A 13 -6.904 6.916 -4.314 1.00 0.00 C ATOM 203 CD1 LEU A 13 -6.011 5.675 -4.450 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.275 7.892 -3.312 1.00 0.00 C ATOM 0 H LEU A 13 -7.061 5.728 -7.383 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.149 7.030 -5.639 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.187 7.383 -6.302 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.082 8.686 -5.547 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.888 6.612 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.911 5.191 -3.479 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.461 4.979 -5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.026 5.973 -4.810 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.171 7.402 -2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.293 8.199 -3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.914 8.769 -3.208 1.00 0.00 H new ATOM 216 N THR A 14 -9.348 9.239 -7.064 1.00 0.00 N ATOM 217 CA THR A 14 -9.814 10.223 -8.101 1.00 0.00 C ATOM 218 C THR A 14 -8.788 11.355 -8.318 1.00 0.00 C ATOM 219 O THR A 14 -8.694 11.893 -9.406 1.00 0.00 O ATOM 220 CB THR A 14 -11.163 10.778 -7.596 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.736 11.595 -8.605 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.975 11.610 -6.319 1.00 0.00 C ATOM 0 H THR A 14 -9.499 9.520 -6.095 1.00 0.00 H new ATOM 0 HA THR A 14 -9.926 9.738 -9.071 1.00 0.00 H new ATOM 0 HB THR A 14 -11.819 9.938 -7.367 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.594 11.949 -8.291 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.941 11.988 -5.986 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.541 10.985 -5.538 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.309 12.448 -6.525 1.00 0.00 H new ATOM 230 N HIS A 15 -8.022 11.727 -7.309 1.00 0.00 N ATOM 231 CA HIS A 15 -7.025 12.826 -7.502 1.00 0.00 C ATOM 232 C HIS A 15 -5.594 12.276 -7.397 1.00 0.00 C ATOM 233 O HIS A 15 -5.343 11.330 -6.674 1.00 0.00 O ATOM 234 CB HIS A 15 -7.299 13.825 -6.373 1.00 0.00 C ATOM 235 CG HIS A 15 -8.696 14.367 -6.502 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.222 14.782 -7.716 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.690 14.567 -5.576 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.478 15.206 -7.490 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.814 15.096 -6.201 1.00 0.00 N ATOM 0 H HIS A 15 -8.047 11.319 -6.374 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.116 13.289 -8.485 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.176 13.338 -5.406 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.577 14.641 -6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.611 14.347 -4.522 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.135 15.589 -8.257 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.703 15.346 -5.769 1.00 0.00 H new ATOM 247 N ASP A 16 -4.655 12.860 -8.111 1.00 0.00 N ATOM 248 CA ASP A 16 -3.247 12.372 -8.045 1.00 0.00 C ATOM 249 C ASP A 16 -2.309 13.542 -7.708 1.00 0.00 C ATOM 250 O ASP A 16 -1.917 14.296 -8.578 1.00 0.00 O ATOM 251 CB ASP A 16 -2.958 11.824 -9.444 1.00 0.00 C ATOM 252 CG ASP A 16 -1.522 11.297 -9.509 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.614 12.112 -9.520 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.356 10.090 -9.546 1.00 0.00 O ATOM 0 H ASP A 16 -4.809 13.653 -8.734 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.097 11.613 -7.277 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.659 11.025 -9.683 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.101 12.607 -10.188 1.00 0.00 H new ATOM 259 N SER A 17 -1.952 13.705 -6.450 1.00 0.00 N ATOM 260 CA SER A 17 -1.049 14.836 -6.066 1.00 0.00 C ATOM 261 C SER A 17 -0.206 14.452 -4.837 1.00 0.00 C ATOM 262 O SER A 17 -0.357 13.369 -4.308 1.00 0.00 O ATOM 263 CB SER A 17 -1.996 15.995 -5.737 1.00 0.00 C ATOM 264 OG SER A 17 -1.843 17.015 -6.714 1.00 0.00 O ATOM 0 H SER A 17 -2.247 13.105 -5.680 1.00 0.00 H new ATOM 0 HA SER A 17 -0.345 15.096 -6.857 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.028 15.644 -5.719 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.776 16.389 -4.745 1.00 0.00 H new ATOM 0 HG SER A 17 -2.448 17.758 -6.509 1.00 0.00 H new ATOM 270 N PRO A 18 0.657 15.352 -4.412 1.00 0.00 N ATOM 271 CA PRO A 18 1.512 15.068 -3.231 1.00 0.00 C ATOM 272 C PRO A 18 0.675 15.054 -1.937 1.00 0.00 C ATOM 273 O PRO A 18 0.979 14.318 -1.016 1.00 0.00 O ATOM 274 CB PRO A 18 2.519 16.215 -3.228 1.00 0.00 C ATOM 275 CG PRO A 18 1.845 17.326 -3.963 1.00 0.00 C ATOM 276 CD PRO A 18 0.921 16.691 -4.968 1.00 0.00 C ATOM 0 HA PRO A 18 1.992 14.091 -3.280 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.774 16.513 -2.211 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.448 15.925 -3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.288 17.962 -3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.579 17.960 -4.460 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.001 17.264 -5.083 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.384 16.630 -5.953 1.00 0.00 H new ATOM 284 N SER A 19 -0.379 15.848 -1.853 1.00 0.00 N ATOM 285 CA SER A 19 -1.216 15.839 -0.603 1.00 0.00 C ATOM 286 C SER A 19 -2.275 14.728 -0.691 1.00 0.00 C ATOM 287 O SER A 19 -2.536 14.044 0.281 1.00 0.00 O ATOM 288 CB SER A 19 -1.890 17.216 -0.520 1.00 0.00 C ATOM 289 OG SER A 19 -0.890 18.226 -0.484 1.00 0.00 O ATOM 0 H SER A 19 -0.689 16.489 -2.583 1.00 0.00 H new ATOM 0 HA SER A 19 -0.609 15.648 0.282 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.544 17.366 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.515 17.275 0.371 1.00 0.00 H new ATOM 0 HG SER A 19 -1.316 19.107 -0.433 1.00 0.00 H new ATOM 295 N VAL A 20 -2.883 14.534 -1.847 1.00 0.00 N ATOM 296 CA VAL A 20 -3.922 13.445 -1.967 1.00 0.00 C ATOM 297 C VAL A 20 -3.269 12.080 -1.692 1.00 0.00 C ATOM 298 O VAL A 20 -3.765 11.307 -0.893 1.00 0.00 O ATOM 299 CB VAL A 20 -4.463 13.503 -3.408 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.516 12.407 -3.616 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.102 14.871 -3.657 1.00 0.00 C ATOM 0 H VAL A 20 -2.710 15.070 -2.697 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.730 13.582 -1.248 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.640 13.348 -4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.894 12.455 -4.637 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.064 11.431 -3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.339 12.556 -2.917 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.485 14.913 -4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.922 15.023 -2.955 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.355 15.652 -3.517 1.00 0.00 H new ATOM 311 N ARG A 21 -2.158 11.774 -2.339 1.00 0.00 N ATOM 312 CA ARG A 21 -1.491 10.442 -2.087 1.00 0.00 C ATOM 313 C ARG A 21 -1.163 10.308 -0.594 1.00 0.00 C ATOM 314 O ARG A 21 -1.507 9.321 0.030 1.00 0.00 O ATOM 315 CB ARG A 21 -0.197 10.424 -2.919 1.00 0.00 C ATOM 316 CG ARG A 21 -0.546 10.367 -4.407 1.00 0.00 C ATOM 317 CD ARG A 21 0.741 10.252 -5.228 1.00 0.00 C ATOM 318 NE ARG A 21 1.329 11.619 -5.218 1.00 0.00 N ATOM 319 CZ ARG A 21 1.486 12.270 -6.338 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.487 12.388 -7.169 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.641 12.804 -6.626 1.00 0.00 N ATOM 0 H ARG A 21 -1.691 12.375 -3.018 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.141 9.613 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.396 11.314 -2.708 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.412 9.563 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.195 9.515 -4.607 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.097 11.262 -4.697 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.425 9.525 -4.790 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.532 9.920 -6.245 1.00 0.00 H new ATOM 0 HE ARG A 21 1.609 12.047 -4.336 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.416 11.971 -6.943 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.609 12.897 -8.045 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.421 12.713 -5.976 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.764 13.313 -7.502 1.00 0.00 H new ATOM 335 N LYS A 22 -0.521 11.301 -0.003 1.00 0.00 N ATOM 336 CA LYS A 22 -0.212 11.209 1.469 1.00 0.00 C ATOM 337 C LYS A 22 -1.534 11.118 2.244 1.00 0.00 C ATOM 338 O LYS A 22 -1.658 10.341 3.173 1.00 0.00 O ATOM 339 CB LYS A 22 0.547 12.490 1.855 1.00 0.00 C ATOM 340 CG LYS A 22 1.557 12.172 2.959 1.00 0.00 C ATOM 341 CD LYS A 22 2.466 13.382 3.183 1.00 0.00 C ATOM 342 CE LYS A 22 2.847 13.469 4.663 1.00 0.00 C ATOM 343 NZ LYS A 22 3.286 14.878 4.866 1.00 0.00 N ATOM 0 H LYS A 22 -0.204 12.153 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 22 0.391 10.331 1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.060 12.897 0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.154 13.252 2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.035 11.920 3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.153 11.302 2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.363 13.294 2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.957 14.295 2.874 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.000 13.223 5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.645 12.768 4.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.564 15.016 5.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.098 15.081 4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.504 15.522 4.633 1.00 0.00 H new ATOM 357 N THR A 23 -2.542 11.883 1.852 1.00 0.00 N ATOM 358 CA THR A 23 -3.873 11.797 2.565 1.00 0.00 C ATOM 359 C THR A 23 -4.337 10.329 2.556 1.00 0.00 C ATOM 360 O THR A 23 -4.772 9.804 3.563 1.00 0.00 O ATOM 361 CB THR A 23 -4.854 12.678 1.770 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.393 14.021 1.781 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.246 12.614 2.401 1.00 0.00 C ATOM 0 H THR A 23 -2.502 12.552 1.083 1.00 0.00 H new ATOM 0 HA THR A 23 -3.812 12.135 3.600 1.00 0.00 H new ATOM 0 HB THR A 23 -4.911 12.315 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.766 14.158 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.933 13.240 1.832 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.602 11.584 2.392 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.196 12.972 3.429 1.00 0.00 H new ATOM 371 N HIS A 24 -4.204 9.654 1.429 1.00 0.00 N ATOM 372 CA HIS A 24 -4.598 8.204 1.379 1.00 0.00 C ATOM 373 C HIS A 24 -3.702 7.413 2.350 1.00 0.00 C ATOM 374 O HIS A 24 -4.163 6.519 3.036 1.00 0.00 O ATOM 375 CB HIS A 24 -4.356 7.734 -0.072 1.00 0.00 C ATOM 376 CG HIS A 24 -4.643 6.258 -0.183 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.918 5.758 -0.393 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.825 5.164 -0.076 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.827 4.413 -0.399 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.570 4.000 -0.208 1.00 0.00 N ATOM 0 H HIS A 24 -3.845 10.039 0.556 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.639 8.052 1.666 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.996 8.291 -0.756 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.325 7.937 -0.363 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.769 6.306 -0.520 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.758 5.202 0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.667 3.750 -0.541 1.00 0.00 H new ATOM 388 N CYS A 25 -2.424 7.734 2.412 1.00 0.00 N ATOM 389 CA CYS A 25 -1.507 6.997 3.340 1.00 0.00 C ATOM 390 C CYS A 25 -1.410 7.729 4.689 1.00 0.00 C ATOM 391 O CYS A 25 -0.330 8.068 5.137 1.00 0.00 O ATOM 392 CB CYS A 25 -0.144 6.987 2.640 1.00 0.00 C ATOM 393 SG CYS A 25 0.885 5.668 3.330 1.00 0.00 S ATOM 0 H CYS A 25 -1.983 8.471 1.862 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.864 5.989 3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.276 6.836 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.349 7.951 2.768 1.00 0.00 H new ATOM 0 HG CYS A 25 2.040 5.661 2.733 1.00 0.00 H new ATOM 399 N SER A 26 -2.526 7.974 5.346 1.00 0.00 N ATOM 400 CA SER A 26 -2.479 8.676 6.662 1.00 0.00 C ATOM 401 C SER A 26 -3.076 7.785 7.763 1.00 0.00 C ATOM 402 O SER A 26 -3.743 8.271 8.657 1.00 0.00 O ATOM 403 CB SER A 26 -3.327 9.932 6.469 1.00 0.00 C ATOM 404 OG SER A 26 -2.700 11.028 7.123 1.00 0.00 O ATOM 0 H SER A 26 -3.459 7.717 5.024 1.00 0.00 H new ATOM 0 HA SER A 26 -1.460 8.914 6.967 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.444 10.146 5.407 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.327 9.775 6.874 1.00 0.00 H new ATOM 0 HG SER A 26 -3.241 11.836 7.000 1.00 0.00 H new ATOM 410 N GLY A 27 -2.846 6.486 7.710 1.00 0.00 N ATOM 411 CA GLY A 27 -3.409 5.588 8.759 1.00 0.00 C ATOM 412 C GLY A 27 -2.425 4.449 9.047 1.00 0.00 C ATOM 413 O GLY A 27 -2.007 3.748 8.145 1.00 0.00 O ATOM 0 H GLY A 27 -2.296 6.020 6.988 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.602 6.154 9.670 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.365 5.181 8.428 1.00 0.00 H new ATOM 417 N ARG A 28 -2.061 4.240 10.298 1.00 0.00 N ATOM 418 CA ARG A 28 -1.109 3.114 10.620 1.00 0.00 C ATOM 419 C ARG A 28 -1.646 1.776 10.062 1.00 0.00 C ATOM 420 O ARG A 28 -0.878 0.888 9.745 1.00 0.00 O ATOM 421 CB ARG A 28 -1.013 3.051 12.155 1.00 0.00 C ATOM 422 CG ARG A 28 -0.044 1.941 12.571 1.00 0.00 C ATOM 423 CD ARG A 28 -0.829 0.662 12.879 1.00 0.00 C ATOM 424 NE ARG A 28 -0.194 0.106 14.105 1.00 0.00 N ATOM 425 CZ ARG A 28 -0.689 0.385 15.280 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.017 1.070 16.138 1.00 0.00 N ATOM 427 NH2 ARG A 28 -1.888 -0.019 15.596 1.00 0.00 N ATOM 0 H ARG A 28 -2.375 4.789 11.098 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.132 3.285 10.169 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.672 4.009 12.546 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.998 2.865 12.582 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.676 1.755 11.774 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.525 2.251 13.448 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.885 0.877 13.044 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.773 -0.044 12.051 1.00 0.00 H new ATOM 0 HE ARG A 28 0.628 -0.493 14.027 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.954 1.387 15.890 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.369 1.289 17.057 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.440 -0.553 14.925 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.274 0.199 16.514 1.00 0.00 H new ATOM 441 N LYS A 29 -2.955 1.622 9.936 1.00 0.00 N ATOM 442 CA LYS A 29 -3.504 0.327 9.392 1.00 0.00 C ATOM 443 C LYS A 29 -2.994 0.078 7.961 1.00 0.00 C ATOM 444 O LYS A 29 -2.814 -1.059 7.567 1.00 0.00 O ATOM 445 CB LYS A 29 -5.036 0.460 9.386 1.00 0.00 C ATOM 446 CG LYS A 29 -5.669 -0.933 9.379 1.00 0.00 C ATOM 447 CD LYS A 29 -7.070 -0.860 9.987 1.00 0.00 C ATOM 448 CE LYS A 29 -7.861 -2.113 9.599 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.634 -2.472 10.820 1.00 0.00 N ATOM 0 H LYS A 29 -3.653 2.324 10.182 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.181 -0.513 10.006 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.367 1.017 10.263 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.359 1.023 8.510 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.723 -1.314 8.359 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.050 -1.628 9.947 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.003 -0.780 11.072 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.586 0.033 9.633 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.523 -1.917 8.756 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.196 -2.923 9.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.202 -3.323 10.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.977 -2.660 11.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.263 -1.685 11.077 1.00 0.00 H new ATOM 463 N HIS A 30 -2.769 1.118 7.169 1.00 0.00 N ATOM 464 CA HIS A 30 -2.276 0.894 5.754 1.00 0.00 C ATOM 465 C HIS A 30 -1.061 -0.051 5.743 1.00 0.00 C ATOM 466 O HIS A 30 -0.952 -0.909 4.887 1.00 0.00 O ATOM 467 CB HIS A 30 -1.872 2.269 5.199 1.00 0.00 C ATOM 468 CG HIS A 30 -1.903 2.227 3.697 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.753 2.113 2.931 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.943 2.273 2.804 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.128 2.093 1.638 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.455 2.189 1.505 1.00 0.00 N ATOM 0 H HIS A 30 -2.902 2.094 7.435 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.056 0.434 5.147 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.553 3.037 5.567 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.874 2.535 5.546 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.203 2.055 3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.986 2.361 3.070 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.441 2.010 0.809 1.00 0.00 H new ATOM 480 N LYS A 31 -0.153 0.084 6.692 1.00 0.00 N ATOM 481 CA LYS A 31 1.036 -0.840 6.714 1.00 0.00 C ATOM 482 C LYS A 31 0.545 -2.276 6.939 1.00 0.00 C ATOM 483 O LYS A 31 0.856 -3.165 6.168 1.00 0.00 O ATOM 484 CB LYS A 31 1.936 -0.391 7.877 1.00 0.00 C ATOM 485 CG LYS A 31 3.358 -0.914 7.655 1.00 0.00 C ATOM 486 CD LYS A 31 3.540 -2.235 8.407 1.00 0.00 C ATOM 487 CE LYS A 31 4.098 -1.954 9.803 1.00 0.00 C ATOM 488 NZ LYS A 31 4.123 -3.282 10.479 1.00 0.00 N ATOM 0 H LYS A 31 -0.182 0.780 7.438 1.00 0.00 H new ATOM 0 HA LYS A 31 1.590 -0.808 5.776 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.944 0.697 7.945 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.542 -0.767 8.821 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.541 -1.061 6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.085 -0.181 8.005 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.586 -2.757 8.483 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.218 -2.888 7.857 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.096 -1.519 9.750 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.470 -1.246 10.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.495 -3.173 11.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.158 -3.668 10.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.734 -3.932 9.944 1.00 0.00 H new ATOM 502 N GLU A 32 -0.243 -2.508 7.971 1.00 0.00 N ATOM 503 CA GLU A 32 -0.771 -3.901 8.203 1.00 0.00 C ATOM 504 C GLU A 32 -1.624 -4.319 6.993 1.00 0.00 C ATOM 505 O GLU A 32 -1.561 -5.448 6.547 1.00 0.00 O ATOM 506 CB GLU A 32 -1.636 -3.849 9.472 1.00 0.00 C ATOM 507 CG GLU A 32 -1.971 -5.272 9.922 1.00 0.00 C ATOM 508 CD GLU A 32 -3.310 -5.273 10.662 1.00 0.00 C ATOM 509 OE1 GLU A 32 -4.118 -6.143 10.382 1.00 0.00 O ATOM 510 OE2 GLU A 32 -3.504 -4.403 11.496 1.00 0.00 O ATOM 0 H GLU A 32 -0.539 -1.808 8.651 1.00 0.00 H new ATOM 0 HA GLU A 32 0.037 -4.623 8.324 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.106 -3.321 10.265 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.553 -3.293 9.277 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.020 -5.935 9.059 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.184 -5.654 10.572 1.00 0.00 H new ATOM 517 N ASN A 33 -2.413 -3.408 6.446 1.00 0.00 N ATOM 518 CA ASN A 33 -3.255 -3.766 5.245 1.00 0.00 C ATOM 519 C ASN A 33 -2.358 -4.299 4.114 1.00 0.00 C ATOM 520 O ASN A 33 -2.724 -5.229 3.420 1.00 0.00 O ATOM 521 CB ASN A 33 -3.953 -2.469 4.798 1.00 0.00 C ATOM 522 CG ASN A 33 -5.191 -2.224 5.670 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.736 -3.150 6.237 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.665 -1.009 5.804 1.00 0.00 N ATOM 0 H ASN A 33 -2.509 -2.447 6.774 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.981 -4.541 5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.265 -1.627 4.880 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.243 -2.543 3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.489 -0.844 6.383 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.210 -0.229 5.330 1.00 0.00 H new ATOM 531 N VAL A 34 -1.181 -3.727 3.924 1.00 0.00 N ATOM 532 CA VAL A 34 -0.272 -4.231 2.826 1.00 0.00 C ATOM 533 C VAL A 34 0.011 -5.736 3.023 1.00 0.00 C ATOM 534 O VAL A 34 0.123 -6.470 2.058 1.00 0.00 O ATOM 535 CB VAL A 34 1.026 -3.401 2.919 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.102 -3.964 1.973 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.711 -1.952 2.531 1.00 0.00 C ATOM 0 H VAL A 34 -0.815 -2.947 4.470 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.727 -4.119 1.842 1.00 0.00 H new ATOM 0 HB VAL A 34 1.408 -3.447 3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.008 -3.364 2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.324 -4.995 2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.737 -3.932 0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.620 -1.353 2.592 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.326 -1.924 1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.037 -1.547 3.213 1.00 0.00 H new ATOM 547 N LYS A 35 0.124 -6.207 4.254 1.00 0.00 N ATOM 548 CA LYS A 35 0.394 -7.680 4.470 1.00 0.00 C ATOM 549 C LYS A 35 -0.646 -8.520 3.712 1.00 0.00 C ATOM 550 O LYS A 35 -0.307 -9.496 3.071 1.00 0.00 O ATOM 551 CB LYS A 35 0.282 -7.938 5.981 1.00 0.00 C ATOM 552 CG LYS A 35 0.932 -9.280 6.320 1.00 0.00 C ATOM 553 CD LYS A 35 1.573 -9.201 7.707 1.00 0.00 C ATOM 554 CE LYS A 35 2.812 -10.100 7.750 1.00 0.00 C ATOM 555 NZ LYS A 35 3.116 -10.267 9.198 1.00 0.00 N ATOM 0 H LYS A 35 0.043 -5.648 5.104 1.00 0.00 H new ATOM 0 HA LYS A 35 1.382 -7.956 4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.770 -7.136 6.535 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.765 -7.943 6.283 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.185 -10.074 6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.686 -9.530 5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.850 -8.171 7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.858 -9.513 8.468 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.619 -11.061 7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.649 -9.644 7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.954 -10.872 9.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.302 -9.336 9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.304 -10.709 9.674 1.00 0.00 H new ATOM 569 N ASP A 36 -1.906 -8.136 3.761 1.00 0.00 N ATOM 570 CA ASP A 36 -2.952 -8.922 3.012 1.00 0.00 C ATOM 571 C ASP A 36 -2.597 -8.987 1.513 1.00 0.00 C ATOM 572 O ASP A 36 -2.911 -9.959 0.848 1.00 0.00 O ATOM 573 CB ASP A 36 -4.287 -8.184 3.204 1.00 0.00 C ATOM 574 CG ASP A 36 -5.413 -8.984 2.549 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.270 -9.466 3.272 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.400 -9.103 1.335 1.00 0.00 O ATOM 0 H ASP A 36 -2.252 -7.327 4.277 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.011 -9.944 3.386 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.492 -8.052 4.266 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.231 -7.188 2.764 1.00 0.00 H new ATOM 581 N TYR A 37 -1.946 -7.970 0.969 1.00 0.00 N ATOM 582 CA TYR A 37 -1.590 -8.017 -0.494 1.00 0.00 C ATOM 583 C TYR A 37 -0.602 -9.164 -0.762 1.00 0.00 C ATOM 584 O TYR A 37 -0.826 -9.978 -1.639 1.00 0.00 O ATOM 585 CB TYR A 37 -0.939 -6.668 -0.838 1.00 0.00 C ATOM 586 CG TYR A 37 -0.667 -6.604 -2.322 1.00 0.00 C ATOM 587 CD1 TYR A 37 -1.664 -6.161 -3.199 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.584 -6.986 -2.821 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.412 -6.101 -4.574 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.837 -6.926 -4.197 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.161 -6.484 -5.074 1.00 0.00 C ATOM 592 OH TYR A 37 0.089 -6.425 -6.429 1.00 0.00 O ATOM 0 H TYR A 37 -1.653 -7.128 1.465 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.475 -8.191 -1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.595 -5.849 -0.542 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.009 -6.548 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.629 -5.865 -2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.354 -7.327 -2.145 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.182 -5.759 -5.250 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.802 -7.221 -4.582 1.00 0.00 H new ATOM 0 HH TYR A 37 1.005 -6.725 -6.606 1.00 0.00 H new ATOM 602 N TYR A 38 0.485 -9.245 -0.016 1.00 0.00 N ATOM 603 CA TYR A 38 1.463 -10.358 -0.252 1.00 0.00 C ATOM 604 C TYR A 38 1.282 -11.492 0.777 1.00 0.00 C ATOM 605 O TYR A 38 2.234 -12.151 1.144 1.00 0.00 O ATOM 606 CB TYR A 38 2.877 -9.735 -0.187 1.00 0.00 C ATOM 607 CG TYR A 38 3.199 -9.174 1.188 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.994 -7.812 1.455 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.728 -10.005 2.186 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.310 -7.289 2.713 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.041 -9.479 3.445 1.00 0.00 C ATOM 612 CZ TYR A 38 3.832 -8.122 3.708 1.00 0.00 C ATOM 613 OH TYR A 38 4.142 -7.604 4.950 1.00 0.00 O ATOM 0 H TYR A 38 0.731 -8.598 0.733 1.00 0.00 H new ATOM 0 HA TYR A 38 1.300 -10.818 -1.227 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.617 -10.491 -0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.955 -8.940 -0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.592 -7.167 0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.894 -11.053 1.983 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.151 -6.240 2.916 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.444 -10.122 4.213 1.00 0.00 H new ATOM 0 HH TYR A 38 4.493 -8.317 5.524 1.00 0.00 H new ATOM 623 N GLN A 39 0.065 -11.753 1.224 1.00 0.00 N ATOM 624 CA GLN A 39 -0.143 -12.871 2.207 1.00 0.00 C ATOM 625 C GLN A 39 -0.448 -14.180 1.460 1.00 0.00 C ATOM 626 O GLN A 39 0.010 -15.237 1.847 1.00 0.00 O ATOM 627 CB GLN A 39 -1.336 -12.461 3.083 1.00 0.00 C ATOM 628 CG GLN A 39 -1.580 -13.528 4.153 1.00 0.00 C ATOM 629 CD GLN A 39 -2.733 -13.088 5.063 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.714 -13.792 5.195 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.662 -11.946 5.703 1.00 0.00 N ATOM 0 H GLN A 39 -0.778 -11.247 0.953 1.00 0.00 H new ATOM 0 HA GLN A 39 0.747 -13.041 2.813 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.140 -11.498 3.554 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.227 -12.339 2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.818 -14.482 3.682 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.676 -13.680 4.742 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.840 -11.351 5.595 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.428 -11.652 6.309 1.00 0.00 H new ATOM 640 N LYS A 40 -1.210 -14.118 0.388 1.00 0.00 N ATOM 641 CA LYS A 40 -1.527 -15.365 -0.382 1.00 0.00 C ATOM 642 C LYS A 40 -0.842 -15.348 -1.761 1.00 0.00 C ATOM 643 O LYS A 40 -1.340 -15.933 -2.704 1.00 0.00 O ATOM 644 CB LYS A 40 -3.039 -15.341 -0.558 1.00 0.00 C ATOM 645 CG LYS A 40 -3.584 -16.771 -0.552 1.00 0.00 C ATOM 646 CD LYS A 40 -4.975 -16.792 -1.187 1.00 0.00 C ATOM 647 CE LYS A 40 -4.843 -16.931 -2.705 1.00 0.00 C ATOM 648 NZ LYS A 40 -4.724 -18.397 -2.947 1.00 0.00 N ATOM 0 H LYS A 40 -1.623 -13.262 0.017 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.177 -16.258 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.499 -14.763 0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.298 -14.847 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.912 -17.429 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.634 -17.148 0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.557 -17.621 -0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.512 -15.876 -0.941 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.711 -16.515 -3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.968 -16.397 -3.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.254 -18.561 -3.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.163 -18.830 -2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.672 -18.824 -2.964 1.00 0.00 H new ATOM 662 N TRP A 41 0.290 -14.689 -1.893 1.00 0.00 N ATOM 663 CA TRP A 41 0.987 -14.653 -3.224 1.00 0.00 C ATOM 664 C TRP A 41 2.012 -15.793 -3.315 1.00 0.00 C ATOM 665 O TRP A 41 2.154 -16.420 -4.349 1.00 0.00 O ATOM 666 CB TRP A 41 1.688 -13.287 -3.295 1.00 0.00 C ATOM 667 CG TRP A 41 2.368 -13.133 -4.619 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.802 -13.391 -5.820 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.729 -12.692 -4.893 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.729 -13.135 -6.815 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.932 -12.701 -6.293 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.796 -12.288 -4.071 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.152 -12.324 -6.858 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.024 -11.907 -4.636 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.202 -11.925 -6.026 1.00 0.00 C ATOM 0 H TRP A 41 0.758 -14.179 -1.144 1.00 0.00 H new ATOM 0 HA TRP A 41 0.288 -14.783 -4.050 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.961 -12.487 -3.154 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.417 -13.200 -2.489 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.792 -13.740 -5.977 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.546 -13.252 -7.812 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.670 -12.271 -2.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.283 -12.341 -7.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.837 -11.598 -3.995 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.149 -11.631 -6.454 1.00 0.00 H new ATOM 686 N MET A 42 2.732 -16.072 -2.245 1.00 0.00 N ATOM 687 CA MET A 42 3.743 -17.173 -2.291 1.00 0.00 C ATOM 688 C MET A 42 3.825 -17.879 -0.927 1.00 0.00 C ATOM 689 O MET A 42 3.575 -19.066 -0.828 1.00 0.00 O ATOM 690 CB MET A 42 5.068 -16.481 -2.619 1.00 0.00 C ATOM 691 CG MET A 42 5.847 -17.317 -3.638 1.00 0.00 C ATOM 692 SD MET A 42 4.978 -17.295 -5.226 1.00 0.00 S ATOM 693 CE MET A 42 5.120 -15.518 -5.538 1.00 0.00 C ATOM 0 H MET A 42 2.660 -15.586 -1.351 1.00 0.00 H new ATOM 0 HA MET A 42 3.489 -17.936 -3.027 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.880 -15.485 -3.019 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.658 -16.354 -1.711 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.855 -16.919 -3.757 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.949 -18.342 -3.281 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.332 -15.350 -6.594 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.184 -15.026 -5.273 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.930 -15.106 -4.935 1.00 0.00 H new ATOM 703 N GLU A 43 4.174 -17.165 0.124 1.00 0.00 N ATOM 704 CA GLU A 43 4.270 -17.809 1.470 1.00 0.00 C ATOM 705 C GLU A 43 3.858 -16.813 2.567 1.00 0.00 C ATOM 706 O GLU A 43 3.264 -15.790 2.282 1.00 0.00 O ATOM 707 CB GLU A 43 5.745 -18.192 1.617 1.00 0.00 C ATOM 708 CG GLU A 43 5.856 -19.563 2.289 1.00 0.00 C ATOM 709 CD GLU A 43 7.097 -19.595 3.183 1.00 0.00 C ATOM 710 OE1 GLU A 43 7.838 -20.560 3.100 1.00 0.00 O ATOM 711 OE2 GLU A 43 7.284 -18.653 3.937 1.00 0.00 O ATOM 0 H GLU A 43 4.394 -16.169 0.103 1.00 0.00 H new ATOM 0 HA GLU A 43 3.612 -18.673 1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.224 -18.216 0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.268 -17.442 2.210 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.963 -19.763 2.881 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.919 -20.346 1.533 1.00 0.00 H new ATOM 718 N GLU A 44 4.170 -17.096 3.816 1.00 0.00 N ATOM 719 CA GLU A 44 3.792 -16.151 4.913 1.00 0.00 C ATOM 720 C GLU A 44 5.047 -15.471 5.481 1.00 0.00 C ATOM 721 O GLU A 44 5.160 -15.274 6.677 1.00 0.00 O ATOM 722 CB GLU A 44 3.118 -17.015 5.983 1.00 0.00 C ATOM 723 CG GLU A 44 2.264 -16.130 6.893 1.00 0.00 C ATOM 724 CD GLU A 44 0.903 -15.887 6.238 1.00 0.00 C ATOM 725 OE1 GLU A 44 0.399 -14.782 6.358 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.388 -16.810 5.628 1.00 0.00 O ATOM 0 H GLU A 44 4.666 -17.935 4.117 1.00 0.00 H new ATOM 0 HA GLU A 44 3.130 -15.360 4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.497 -17.776 5.512 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.872 -17.538 6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.132 -16.608 7.863 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.768 -15.180 7.072 1.00 0.00 H new ATOM 733 N GLN A 45 5.995 -15.110 4.637 1.00 0.00 N ATOM 734 CA GLN A 45 7.236 -14.444 5.145 1.00 0.00 C ATOM 735 C GLN A 45 7.832 -13.525 4.063 1.00 0.00 C ATOM 736 O GLN A 45 8.819 -13.863 3.435 1.00 0.00 O ATOM 737 CB GLN A 45 8.195 -15.591 5.466 1.00 0.00 C ATOM 738 CG GLN A 45 9.095 -15.192 6.637 1.00 0.00 C ATOM 739 CD GLN A 45 10.313 -16.122 6.687 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.399 -15.735 6.303 1.00 0.00 O ATOM 741 NE2 GLN A 45 10.186 -17.343 7.147 1.00 0.00 N ATOM 0 H GLN A 45 5.959 -15.249 3.627 1.00 0.00 H new ATOM 0 HA GLN A 45 7.042 -13.818 6.016 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.632 -16.490 5.716 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.801 -15.827 4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.419 -14.157 6.524 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.540 -15.252 7.573 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.277 -17.674 7.471 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.996 -17.962 7.181 1.00 0.00 H new ATOM 750 N ALA A 46 7.243 -12.369 3.839 1.00 0.00 N ATOM 751 CA ALA A 46 7.782 -11.443 2.798 1.00 0.00 C ATOM 752 C ALA A 46 7.739 -9.993 3.302 1.00 0.00 C ATOM 753 O ALA A 46 6.915 -9.207 2.871 1.00 0.00 O ATOM 754 CB ALA A 46 6.859 -11.622 1.592 1.00 0.00 C ATOM 0 H ALA A 46 6.416 -12.032 4.332 1.00 0.00 H new ATOM 0 HA ALA A 46 8.821 -11.660 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.190 -10.973 0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.890 -12.660 1.261 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.839 -11.361 1.873 1.00 0.00 H new ATOM 760 N GLN A 47 8.627 -9.625 4.206 1.00 0.00 N ATOM 761 CA GLN A 47 8.629 -8.220 4.718 1.00 0.00 C ATOM 762 C GLN A 47 9.893 -7.480 4.245 1.00 0.00 C ATOM 763 O GLN A 47 10.435 -6.658 4.961 1.00 0.00 O ATOM 764 CB GLN A 47 8.613 -8.342 6.243 1.00 0.00 C ATOM 765 CG GLN A 47 7.728 -7.241 6.832 1.00 0.00 C ATOM 766 CD GLN A 47 7.000 -7.775 8.072 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.626 -8.294 8.975 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.696 -7.673 8.160 1.00 0.00 N ATOM 0 H GLN A 47 9.341 -10.235 4.604 1.00 0.00 H new ATOM 0 HA GLN A 47 7.774 -7.651 4.352 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.237 -9.322 6.536 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.626 -8.259 6.636 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.335 -6.376 7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.004 -6.906 6.089 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.166 -7.238 7.405 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.211 -8.028 8.984 1.00 0.00 H new ATOM 777 N SER A 48 10.361 -7.752 3.042 1.00 0.00 N ATOM 778 CA SER A 48 11.579 -7.048 2.532 1.00 0.00 C ATOM 779 C SER A 48 11.182 -6.090 1.397 1.00 0.00 C ATOM 780 O SER A 48 11.481 -4.912 1.445 1.00 0.00 O ATOM 781 CB SER A 48 12.500 -8.152 2.010 1.00 0.00 C ATOM 782 OG SER A 48 11.716 -9.168 1.398 1.00 0.00 O ATOM 0 H SER A 48 9.951 -8.429 2.398 1.00 0.00 H new ATOM 0 HA SER A 48 12.070 -6.454 3.303 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.208 -7.741 1.291 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.084 -8.571 2.829 1.00 0.00 H new ATOM 0 HG SER A 48 12.304 -9.876 1.061 1.00 0.00 H new ATOM 788 N LEU A 49 10.499 -6.582 0.381 1.00 0.00 N ATOM 789 CA LEU A 49 10.077 -5.673 -0.747 1.00 0.00 C ATOM 790 C LEU A 49 9.148 -4.544 -0.242 1.00 0.00 C ATOM 791 O LEU A 49 9.030 -3.520 -0.889 1.00 0.00 O ATOM 792 CB LEU A 49 9.343 -6.550 -1.783 1.00 0.00 C ATOM 793 CG LEU A 49 8.097 -7.198 -1.151 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.874 -6.940 -2.037 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.310 -8.712 -1.016 1.00 0.00 C ATOM 0 H LEU A 49 10.219 -7.558 0.283 1.00 0.00 H new ATOM 0 HA LEU A 49 10.949 -5.190 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.050 -5.944 -2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.014 -7.324 -2.155 1.00 0.00 H new ATOM 0 HG LEU A 49 7.933 -6.763 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.995 -7.400 -1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.713 -5.866 -2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.043 -7.370 -3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.426 -9.165 -0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.480 -9.145 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.176 -8.903 -0.382 1.00 0.00 H new ATOM 807 N ILE A 50 8.494 -4.700 0.898 1.00 0.00 N ATOM 808 CA ILE A 50 7.595 -3.598 1.397 1.00 0.00 C ATOM 809 C ILE A 50 8.452 -2.432 1.922 1.00 0.00 C ATOM 810 O ILE A 50 8.293 -1.304 1.497 1.00 0.00 O ATOM 811 CB ILE A 50 6.749 -4.199 2.537 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.910 -5.374 2.002 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.820 -3.127 3.123 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.961 -4.896 0.896 1.00 0.00 C ATOM 0 H ILE A 50 8.543 -5.527 1.493 1.00 0.00 H new ATOM 0 HA ILE A 50 6.955 -3.213 0.603 1.00 0.00 H new ATOM 0 HB ILE A 50 7.416 -4.560 3.320 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.568 -6.152 1.614 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.336 -5.819 2.815 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.226 -3.561 3.928 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.417 -2.304 3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.156 -2.754 2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.376 -5.739 0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.290 -4.135 1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.542 -4.473 0.076 1.00 0.00 H new ATOM 826 N ASP A 51 9.362 -2.694 2.843 1.00 0.00 N ATOM 827 CA ASP A 51 10.222 -1.576 3.382 1.00 0.00 C ATOM 828 C ASP A 51 10.981 -0.885 2.236 1.00 0.00 C ATOM 829 O ASP A 51 11.121 0.323 2.225 1.00 0.00 O ATOM 830 CB ASP A 51 11.220 -2.218 4.361 1.00 0.00 C ATOM 831 CG ASP A 51 11.957 -1.121 5.131 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.639 -0.924 6.293 1.00 0.00 O ATOM 833 OD2 ASP A 51 12.826 -0.496 4.547 1.00 0.00 O ATOM 0 H ASP A 51 9.545 -3.616 3.239 1.00 0.00 H new ATOM 0 HA ASP A 51 9.612 -0.821 3.878 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.694 -2.874 5.055 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.933 -2.837 3.816 1.00 0.00 H new ATOM 838 N LYS A 52 11.468 -1.638 1.270 1.00 0.00 N ATOM 839 CA LYS A 52 12.216 -0.994 0.128 1.00 0.00 C ATOM 840 C LYS A 52 11.282 -0.068 -0.673 1.00 0.00 C ATOM 841 O LYS A 52 11.708 0.963 -1.160 1.00 0.00 O ATOM 842 CB LYS A 52 12.726 -2.133 -0.769 1.00 0.00 C ATOM 843 CG LYS A 52 13.963 -2.768 -0.132 1.00 0.00 C ATOM 844 CD LYS A 52 14.676 -3.645 -1.164 1.00 0.00 C ATOM 845 CE LYS A 52 15.408 -2.756 -2.172 1.00 0.00 C ATOM 846 NZ LYS A 52 16.688 -3.464 -2.451 1.00 0.00 N ATOM 0 H LYS A 52 11.383 -2.653 1.220 1.00 0.00 H new ATOM 0 HA LYS A 52 13.041 -0.387 0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.946 -2.883 -0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.970 -1.749 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.638 -1.992 0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.674 -3.367 0.732 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.384 -4.308 -0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.954 -4.279 -1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.822 -2.626 -3.082 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.588 -1.761 -1.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.246 -2.915 -3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 17.227 -3.567 -1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.486 -4.405 -2.845 1.00 0.00 H new ATOM 860 N THR A 53 10.017 -0.416 -0.816 1.00 0.00 N ATOM 861 CA THR A 53 9.084 0.472 -1.593 1.00 0.00 C ATOM 862 C THR A 53 8.415 1.489 -0.656 1.00 0.00 C ATOM 863 O THR A 53 8.361 2.666 -0.957 1.00 0.00 O ATOM 864 CB THR A 53 8.028 -0.456 -2.223 1.00 0.00 C ATOM 865 OG1 THR A 53 8.670 -1.485 -2.986 1.00 0.00 O ATOM 866 CG2 THR A 53 7.095 0.366 -3.122 1.00 0.00 C ATOM 0 H THR A 53 9.597 -1.263 -0.434 1.00 0.00 H new ATOM 0 HA THR A 53 9.617 1.037 -2.357 1.00 0.00 H new ATOM 0 HB THR A 53 7.442 -0.924 -1.432 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.846 -2.258 -2.410 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.348 -0.291 -3.568 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.597 1.131 -2.526 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.677 0.842 -3.911 1.00 0.00 H new