USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 420 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 8 TYR OH : rot -89:sc= -0.0471 USER MOD Set 1.2: A 11 TYR OH : rot -2:sc= -0.96 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 169:sc= -0.106 (180deg=-0.366) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.865 X(o=-0.87,f=-0.45) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0648 F(o=-1,f=-0.065) USER MOD Single : A 21 GLN : amide:sc= -0.514 X(o=-0.51,f=-0.11) USER MOD Single : A 23 ASN : amide:sc= 0.362 K(o=0.36,f=-5.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.111) USER MOD Single : A 31 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.0047) USER MOD Single : A 34 SER OG : rot 180:sc= -0.453 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.364 X(o=-0.36,f=-0.36) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.727 F(o=-2.1,f=-0.73) USER MOD Single : A 51 TYR OH : rot 23:sc= -0.0713 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 8.179 -2.681 -0.983 1.00 0.00 N ATOM 2 CA GLN A 1 6.994 -1.957 -1.426 1.00 0.00 C ATOM 3 C GLN A 1 7.368 -0.584 -1.974 1.00 0.00 C ATOM 4 O GLN A 1 6.932 0.443 -1.453 1.00 0.00 O ATOM 5 CB GLN A 1 6.001 -1.806 -0.272 1.00 0.00 C ATOM 6 CG GLN A 1 6.622 -1.236 0.993 1.00 0.00 C ATOM 7 CD GLN A 1 5.623 -1.107 2.126 1.00 0.00 C ATOM 8 OE1 GLN A 1 5.305 -2.085 2.803 1.00 0.00 O ATOM 9 NE2 GLN A 1 5.123 0.105 2.339 1.00 0.00 N ATOM 0 H1 GLN A 1 7.890 -3.525 -0.448 1.00 0.00 H new ATOM 0 H2 GLN A 1 8.739 -2.970 -1.810 1.00 0.00 H new ATOM 0 H3 GLN A 1 8.755 -2.065 -0.374 1.00 0.00 H new ATOM 0 HA GLN A 1 6.526 -2.532 -2.225 1.00 0.00 H new ATOM 0 HB2 GLN A 1 5.183 -1.159 -0.589 1.00 0.00 H new ATOM 0 HB3 GLN A 1 5.567 -2.780 -0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 1 7.445 -1.877 1.310 1.00 0.00 H new ATOM 0 HG3 GLN A 1 7.047 -0.256 0.775 1.00 0.00 H new ATOM 0 HE21 GLN A 1 5.415 0.887 1.753 1.00 0.00 H new ATOM 0 HE22 GLN A 1 4.447 0.253 3.088 1.00 0.00 H new ATOM 18 N ASP A 2 8.178 -0.573 -3.027 1.00 0.00 N ATOM 19 CA ASP A 2 8.611 0.674 -3.646 1.00 0.00 C ATOM 20 C ASP A 2 7.415 1.467 -4.165 1.00 0.00 C ATOM 21 O ASP A 2 6.896 1.191 -5.247 1.00 0.00 O ATOM 22 CB ASP A 2 9.585 0.389 -4.790 1.00 0.00 C ATOM 23 CG ASP A 2 10.921 -0.130 -4.297 1.00 0.00 C ATOM 24 OD1 ASP A 2 10.985 -1.307 -3.884 1.00 0.00 O ATOM 25 OD2 ASP A 2 11.904 0.641 -4.325 1.00 0.00 O ATOM 0 H ASP A 2 8.548 -1.414 -3.470 1.00 0.00 H new ATOM 0 HA ASP A 2 9.118 1.270 -2.888 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.142 -0.342 -5.467 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.743 1.302 -5.365 1.00 0.00 H new ATOM 30 N LYS A 3 6.982 2.452 -3.386 1.00 0.00 N ATOM 31 CA LYS A 3 5.847 3.285 -3.766 1.00 0.00 C ATOM 32 C LYS A 3 6.314 4.664 -4.222 1.00 0.00 C ATOM 33 O LYS A 3 5.613 5.354 -4.964 1.00 0.00 O ATOM 34 CB LYS A 3 4.876 3.426 -2.592 1.00 0.00 C ATOM 35 CG LYS A 3 3.762 4.429 -2.840 1.00 0.00 C ATOM 36 CD LYS A 3 2.540 4.128 -1.989 1.00 0.00 C ATOM 37 CE LYS A 3 1.598 5.320 -1.925 1.00 0.00 C ATOM 38 NZ LYS A 3 0.677 5.237 -0.757 1.00 0.00 N ATOM 0 H LYS A 3 7.400 2.693 -2.487 1.00 0.00 H new ATOM 0 HA LYS A 3 5.334 2.801 -4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.436 2.452 -2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.433 3.727 -1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.121 5.434 -2.620 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.485 4.413 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.012 3.267 -2.400 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.855 3.857 -0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.180 6.240 -1.864 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.015 5.372 -2.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.051 6.068 -0.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.104 4.372 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.232 5.213 0.122 1.00 0.00 H new ATOM 52 N CYS A 4 7.501 5.060 -3.775 1.00 0.00 N ATOM 53 CA CYS A 4 8.062 6.356 -4.137 1.00 0.00 C ATOM 54 C CYS A 4 8.065 6.543 -5.651 1.00 0.00 C ATOM 55 O CYS A 4 7.931 7.661 -6.151 1.00 0.00 O ATOM 56 CB CYS A 4 9.485 6.489 -3.593 1.00 0.00 C ATOM 57 SG CYS A 4 9.569 6.885 -1.817 1.00 0.00 S ATOM 0 H CYS A 4 8.093 4.501 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 4 7.437 7.131 -3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.019 5.556 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.005 7.266 -4.153 1.00 0.00 H new ATOM 62 N LYS A 5 8.218 5.441 -6.378 1.00 0.00 N ATOM 63 CA LYS A 5 8.237 5.481 -7.835 1.00 0.00 C ATOM 64 C LYS A 5 6.834 5.293 -8.403 1.00 0.00 C ATOM 65 O LYS A 5 6.034 4.525 -7.867 1.00 0.00 O ATOM 66 CB LYS A 5 9.170 4.399 -8.384 1.00 0.00 C ATOM 67 CG LYS A 5 10.644 4.719 -8.203 1.00 0.00 C ATOM 68 CD LYS A 5 11.510 3.912 -9.156 1.00 0.00 C ATOM 69 CE LYS A 5 12.627 3.190 -8.418 1.00 0.00 C ATOM 70 NZ LYS A 5 13.789 2.911 -9.307 1.00 0.00 N ATOM 0 H LYS A 5 8.331 4.508 -5.981 1.00 0.00 H new ATOM 0 HA LYS A 5 8.606 6.460 -8.141 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.948 3.454 -7.888 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.965 4.258 -9.445 1.00 0.00 H new ATOM 0 HG2 LYS A 5 10.810 5.783 -8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.939 4.509 -7.175 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.892 3.186 -9.684 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.938 4.574 -9.909 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.954 3.795 -7.572 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.247 2.253 -8.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.529 2.418 -8.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.483 2.313 -10.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.168 3.807 -9.675 1.00 0.00 H new ATOM 84 N LYS A 6 6.542 5.996 -9.492 1.00 0.00 N ATOM 85 CA LYS A 6 5.236 5.905 -10.135 1.00 0.00 C ATOM 86 C LYS A 6 5.383 5.588 -11.620 1.00 0.00 C ATOM 87 O LYS A 6 6.209 6.182 -12.313 1.00 0.00 O ATOM 88 CB LYS A 6 4.464 7.214 -9.955 1.00 0.00 C ATOM 89 CG LYS A 6 3.528 7.208 -8.759 1.00 0.00 C ATOM 90 CD LYS A 6 3.976 8.197 -7.696 1.00 0.00 C ATOM 91 CE LYS A 6 3.296 7.928 -6.362 1.00 0.00 C ATOM 92 NZ LYS A 6 3.867 8.764 -5.270 1.00 0.00 N ATOM 0 H LYS A 6 7.193 6.636 -9.948 1.00 0.00 H new ATOM 0 HA LYS A 6 4.680 5.095 -9.662 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.175 8.033 -9.846 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.886 7.412 -10.857 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.518 7.456 -9.085 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.488 6.206 -8.332 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.057 8.136 -7.573 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.749 9.212 -8.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.228 8.128 -6.452 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.403 6.874 -6.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.377 8.551 -4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.881 8.555 -5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.743 9.770 -5.502 1.00 0.00 H new ATOM 106 N VAL A 7 4.574 4.650 -12.103 1.00 0.00 N ATOM 107 CA VAL A 7 4.612 4.257 -13.506 1.00 0.00 C ATOM 108 C VAL A 7 4.020 5.343 -14.397 1.00 0.00 C ATOM 109 O VAL A 7 3.005 5.952 -14.061 1.00 0.00 O ATOM 110 CB VAL A 7 3.845 2.942 -13.741 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.427 3.046 -13.200 1.00 0.00 C ATOM 112 CG2 VAL A 7 3.835 2.588 -15.220 1.00 0.00 C ATOM 0 H VAL A 7 3.885 4.149 -11.543 1.00 0.00 H new ATOM 0 HA VAL A 7 5.660 4.109 -13.765 1.00 0.00 H new ATOM 0 HB VAL A 7 4.356 2.143 -13.203 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.901 2.108 -13.375 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.460 3.249 -12.130 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.903 3.856 -13.707 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.289 1.656 -15.367 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.349 3.386 -15.782 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.859 2.468 -15.572 1.00 0.00 H new ATOM 122 N TYR A 8 4.662 5.580 -15.536 1.00 0.00 N ATOM 123 CA TYR A 8 4.201 6.595 -16.476 1.00 0.00 C ATOM 124 C TYR A 8 2.950 6.127 -17.212 1.00 0.00 C ATOM 125 O TYR A 8 2.836 4.960 -17.584 1.00 0.00 O ATOM 126 CB TYR A 8 5.304 6.927 -17.482 1.00 0.00 C ATOM 127 CG TYR A 8 5.355 8.389 -17.865 1.00 0.00 C ATOM 128 CD1 TYR A 8 4.315 8.978 -18.574 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.442 9.181 -17.518 1.00 0.00 C ATOM 130 CE1 TYR A 8 4.357 10.313 -18.926 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.492 10.517 -17.865 1.00 0.00 C ATOM 132 CZ TYR A 8 5.447 11.079 -18.569 1.00 0.00 C ATOM 133 OH TYR A 8 5.494 12.409 -18.918 1.00 0.00 O ATOM 0 H TYR A 8 5.503 5.083 -15.830 1.00 0.00 H new ATOM 0 HA TYR A 8 3.953 7.493 -15.910 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.267 6.636 -17.062 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.156 6.329 -18.381 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.459 8.382 -18.855 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.262 8.745 -16.967 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.541 10.755 -19.478 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.345 11.119 -17.587 1.00 0.00 H new ATOM 0 HH TYR A 8 5.904 12.501 -19.804 1.00 0.00 H new ATOM 143 N GLU A 9 2.013 7.048 -17.419 1.00 0.00 N ATOM 144 CA GLU A 9 0.770 6.730 -18.111 1.00 0.00 C ATOM 145 C GLU A 9 1.041 5.906 -19.367 1.00 0.00 C ATOM 146 O GLU A 9 0.461 4.839 -19.559 1.00 0.00 O ATOM 147 CB GLU A 9 0.024 8.013 -18.481 1.00 0.00 C ATOM 148 CG GLU A 9 -0.454 8.808 -17.278 1.00 0.00 C ATOM 149 CD GLU A 9 -1.941 9.102 -17.325 1.00 0.00 C ATOM 150 OE1 GLU A 9 -2.738 8.162 -17.120 1.00 0.00 O ATOM 151 OE2 GLU A 9 -2.308 10.270 -17.568 1.00 0.00 O ATOM 0 H GLU A 9 2.092 8.019 -17.117 1.00 0.00 H new ATOM 0 HA GLU A 9 0.150 6.139 -17.437 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.678 8.642 -19.085 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.835 7.758 -19.102 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.226 8.254 -16.367 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.097 9.747 -17.226 1.00 0.00 H new ATOM 158 N ASN A 10 1.927 6.412 -20.219 1.00 0.00 N ATOM 159 CA ASN A 10 2.276 5.725 -21.457 1.00 0.00 C ATOM 160 C ASN A 10 3.316 6.515 -22.245 1.00 0.00 C ATOM 161 O ASN A 10 3.009 7.554 -22.831 1.00 0.00 O ATOM 162 CB ASN A 10 1.026 5.510 -22.314 1.00 0.00 C ATOM 163 CG ASN A 10 0.137 6.737 -22.358 1.00 0.00 C ATOM 164 OD1 ASN A 10 0.399 7.681 -23.105 1.00 0.00 O ATOM 165 ND2 ASN A 10 -0.921 6.731 -21.556 1.00 0.00 N ATOM 0 H ASN A 10 2.416 7.295 -20.075 1.00 0.00 H new ATOM 0 HA ASN A 10 2.703 4.756 -21.197 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.325 5.245 -23.328 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.458 4.668 -21.919 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.555 7.530 -21.542 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.100 5.928 -20.954 1.00 0.00 H new ATOM 172 N TYR A 11 4.547 6.017 -22.254 1.00 0.00 N ATOM 173 CA TYR A 11 5.634 6.677 -22.967 1.00 0.00 C ATOM 174 C TYR A 11 6.264 5.738 -23.991 1.00 0.00 C ATOM 175 O TYR A 11 6.199 4.514 -23.871 1.00 0.00 O ATOM 176 CB TYR A 11 6.698 7.163 -21.982 1.00 0.00 C ATOM 177 CG TYR A 11 6.788 8.669 -21.882 1.00 0.00 C ATOM 178 CD1 TYR A 11 5.641 9.453 -21.842 1.00 0.00 C ATOM 179 CD2 TYR A 11 8.020 9.309 -21.830 1.00 0.00 C ATOM 180 CE1 TYR A 11 5.719 10.829 -21.751 1.00 0.00 C ATOM 181 CE2 TYR A 11 8.108 10.685 -21.739 1.00 0.00 C ATOM 182 CZ TYR A 11 6.954 11.440 -21.700 1.00 0.00 C ATOM 183 OH TYR A 11 7.037 12.811 -21.610 1.00 0.00 O ATOM 0 H TYR A 11 4.817 5.158 -21.775 1.00 0.00 H new ATOM 0 HA TYR A 11 5.219 7.535 -23.495 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.481 6.754 -20.995 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.668 6.769 -22.284 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.672 8.978 -21.883 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.925 8.721 -21.861 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.818 11.423 -21.720 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.074 11.166 -21.699 1.00 0.00 H new ATOM 0 HH TYR A 11 6.136 13.195 -21.627 1.00 0.00 H new ATOM 193 N PRO A 12 6.890 6.323 -25.023 1.00 0.00 N ATOM 194 CA PRO A 12 7.546 5.558 -26.088 1.00 0.00 C ATOM 195 C PRO A 12 8.804 4.847 -25.600 1.00 0.00 C ATOM 196 O PRO A 12 9.630 5.435 -24.902 1.00 0.00 O ATOM 197 CB PRO A 12 7.902 6.626 -27.124 1.00 0.00 C ATOM 198 CG PRO A 12 8.010 7.890 -26.343 1.00 0.00 C ATOM 199 CD PRO A 12 7.006 7.776 -25.229 1.00 0.00 C ATOM 0 HA PRO A 12 6.905 4.766 -26.476 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.839 6.391 -27.629 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.135 6.701 -27.895 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.018 8.020 -25.948 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.800 8.756 -26.971 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.347 8.284 -24.327 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.049 8.221 -25.503 1.00 0.00 H new ATOM 207 N VAL A 13 8.944 3.579 -25.974 1.00 0.00 N ATOM 208 CA VAL A 13 10.103 2.789 -25.576 1.00 0.00 C ATOM 209 C VAL A 13 11.375 3.308 -26.237 1.00 0.00 C ATOM 210 O VAL A 13 12.473 3.153 -25.701 1.00 0.00 O ATOM 211 CB VAL A 13 9.920 1.303 -25.937 1.00 0.00 C ATOM 212 CG1 VAL A 13 11.173 0.512 -25.596 1.00 0.00 C ATOM 213 CG2 VAL A 13 8.706 0.728 -25.223 1.00 0.00 C ATOM 0 H VAL A 13 8.270 3.077 -26.552 1.00 0.00 H new ATOM 0 HA VAL A 13 10.194 2.884 -24.494 1.00 0.00 H new ATOM 0 HB VAL A 13 9.752 1.226 -27.011 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.025 -0.536 -25.858 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.019 0.910 -26.157 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.375 0.594 -24.528 1.00 0.00 H new ATOM 0 HG21 VAL A 13 8.591 -0.323 -25.489 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.842 0.817 -24.145 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.814 1.278 -25.522 1.00 0.00 H new ATOM 223 N SER A 14 11.220 3.925 -27.403 1.00 0.00 N ATOM 224 CA SER A 14 12.357 4.465 -28.140 1.00 0.00 C ATOM 225 C SER A 14 13.082 5.527 -27.318 1.00 0.00 C ATOM 226 O SER A 14 14.308 5.627 -27.354 1.00 0.00 O ATOM 227 CB SER A 14 11.893 5.062 -29.470 1.00 0.00 C ATOM 228 OG SER A 14 12.858 4.852 -30.487 1.00 0.00 O ATOM 0 H SER A 14 10.318 4.064 -27.859 1.00 0.00 H new ATOM 0 HA SER A 14 13.051 3.648 -28.339 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.946 4.610 -29.764 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.713 6.130 -29.350 1.00 0.00 H new ATOM 0 HG SER A 14 12.537 5.241 -31.327 1.00 0.00 H new ATOM 234 N LYS A 15 12.314 6.319 -26.578 1.00 0.00 N ATOM 235 CA LYS A 15 12.880 7.374 -25.746 1.00 0.00 C ATOM 236 C LYS A 15 13.496 6.794 -24.477 1.00 0.00 C ATOM 237 O LYS A 15 14.500 7.300 -23.974 1.00 0.00 O ATOM 238 CB LYS A 15 11.802 8.397 -25.380 1.00 0.00 C ATOM 239 CG LYS A 15 11.587 9.461 -26.443 1.00 0.00 C ATOM 240 CD LYS A 15 11.046 10.748 -25.843 1.00 0.00 C ATOM 241 CE LYS A 15 9.650 11.060 -26.360 1.00 0.00 C ATOM 242 NZ LYS A 15 9.273 12.479 -26.114 1.00 0.00 N ATOM 0 H LYS A 15 11.297 6.250 -26.537 1.00 0.00 H new ATOM 0 HA LYS A 15 13.665 7.870 -26.316 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.861 7.874 -25.205 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.076 8.882 -24.443 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.529 9.664 -26.952 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.892 9.089 -27.196 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.022 10.662 -24.757 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.717 11.573 -26.083 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.603 10.852 -27.429 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.928 10.403 -25.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.315 12.652 -26.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.293 12.671 -25.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.947 13.106 -26.597 1.00 0.00 H new ATOM 256 N CYS A 16 12.890 5.728 -23.964 1.00 0.00 N ATOM 257 CA CYS A 16 13.380 5.078 -22.754 1.00 0.00 C ATOM 258 C CYS A 16 14.809 4.578 -22.946 1.00 0.00 C ATOM 259 O CYS A 16 15.568 4.457 -21.984 1.00 0.00 O ATOM 260 CB CYS A 16 12.467 3.911 -22.372 1.00 0.00 C ATOM 261 SG CYS A 16 11.863 3.971 -20.655 1.00 0.00 S ATOM 0 H CYS A 16 12.059 5.296 -24.368 1.00 0.00 H new ATOM 0 HA CYS A 16 13.376 5.813 -21.949 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.611 3.897 -23.047 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.007 2.976 -22.523 1.00 0.00 H new ATOM 266 N GLN A 17 15.167 4.291 -24.193 1.00 0.00 N ATOM 267 CA GLN A 17 16.505 3.804 -24.510 1.00 0.00 C ATOM 268 C GLN A 17 17.571 4.744 -23.958 1.00 0.00 C ATOM 269 O GLN A 17 18.700 4.331 -23.690 1.00 0.00 O ATOM 270 CB GLN A 17 16.672 3.657 -26.023 1.00 0.00 C ATOM 271 CG GLN A 17 16.304 2.278 -26.545 1.00 0.00 C ATOM 272 CD GLN A 17 17.173 1.843 -27.708 1.00 0.00 C ATOM 273 OE1 GLN A 17 16.739 1.857 -28.861 1.00 0.00 O ATOM 274 NE2 GLN A 17 18.407 1.454 -27.413 1.00 0.00 N ATOM 0 H GLN A 17 14.550 4.387 -25.000 1.00 0.00 H new ATOM 0 HA GLN A 17 16.629 2.828 -24.041 1.00 0.00 H new ATOM 0 HB2 GLN A 17 16.053 4.402 -26.522 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.707 3.872 -26.288 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.395 1.552 -25.737 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.260 2.279 -26.857 1.00 0.00 H new ATOM 0 HE21 GLN A 17 18.725 1.458 -26.444 1.00 0.00 H new ATOM 0 HE22 GLN A 17 19.037 1.151 -28.155 1.00 0.00 H new ATOM 283 N LEU A 18 17.207 6.011 -23.790 1.00 0.00 N ATOM 284 CA LEU A 18 18.132 7.011 -23.270 1.00 0.00 C ATOM 285 C LEU A 18 17.700 7.486 -21.886 1.00 0.00 C ATOM 286 O LEU A 18 16.701 8.190 -21.745 1.00 0.00 O ATOM 287 CB LEU A 18 18.218 8.202 -24.226 1.00 0.00 C ATOM 288 CG LEU A 18 18.463 7.864 -25.697 1.00 0.00 C ATOM 289 CD1 LEU A 18 18.336 9.111 -26.559 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.834 7.227 -25.877 1.00 0.00 C ATOM 0 H LEU A 18 16.277 6.370 -24.007 1.00 0.00 H new ATOM 0 HA LEU A 18 19.116 6.549 -23.185 1.00 0.00 H new ATOM 0 HB2 LEU A 18 17.290 8.768 -24.154 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.019 8.858 -23.886 1.00 0.00 H new ATOM 0 HG LEU A 18 17.706 7.147 -26.016 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.514 8.851 -27.603 1.00 0.00 H new ATOM 0 HD12 LEU A 18 17.333 9.526 -26.454 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.070 9.851 -26.239 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.991 6.993 -26.930 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.605 7.921 -25.540 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.889 6.310 -25.290 1.00 0.00 H new ATOM 302 N ALA A 19 18.461 7.097 -20.868 1.00 0.00 N ATOM 303 CA ALA A 19 18.159 7.486 -19.496 1.00 0.00 C ATOM 304 C ALA A 19 18.044 9.002 -19.368 1.00 0.00 C ATOM 305 O ALA A 19 17.228 9.509 -18.601 1.00 0.00 O ATOM 306 CB ALA A 19 19.224 6.954 -18.550 1.00 0.00 C ATOM 0 H ALA A 19 19.291 6.513 -20.968 1.00 0.00 H new ATOM 0 HA ALA A 19 17.197 7.051 -19.224 1.00 0.00 H new ATOM 0 HB1 ALA A 19 18.986 7.252 -17.529 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.256 5.866 -18.612 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.195 7.362 -18.830 1.00 0.00 H new ATOM 312 N ASN A 20 18.869 9.719 -20.125 1.00 0.00 N ATOM 313 CA ASN A 20 18.861 11.177 -20.095 1.00 0.00 C ATOM 314 C ASN A 20 17.529 11.724 -20.601 1.00 0.00 C ATOM 315 O ASN A 20 17.168 12.865 -20.315 1.00 0.00 O ATOM 316 CB ASN A 20 20.008 11.732 -20.942 1.00 0.00 C ATOM 317 CG ASN A 20 21.264 10.889 -20.837 1.00 0.00 C ATOM 318 OD1 ASN A 20 21.383 9.893 -21.707 1.00 0.00 O flip ATOM 319 ND2 ASN A 20 22.118 11.132 -19.983 1.00 0.00 N flip ATOM 0 H ASN A 20 19.551 9.314 -20.766 1.00 0.00 H new ATOM 0 HA ASN A 20 18.995 11.495 -19.061 1.00 0.00 H new ATOM 0 HB2 ASN A 20 19.694 11.784 -21.985 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.230 12.751 -20.625 1.00 0.00 H new ATOM 0 HD21 ASN A 20 21.985 11.908 -19.335 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.959 10.557 -19.924 1.00 0.00 H new ATOM 326 N GLN A 21 16.805 10.901 -21.352 1.00 0.00 N ATOM 327 CA GLN A 21 15.513 11.303 -21.897 1.00 0.00 C ATOM 328 C GLN A 21 14.387 10.990 -20.917 1.00 0.00 C ATOM 329 O GLN A 21 13.683 11.889 -20.456 1.00 0.00 O ATOM 330 CB GLN A 21 15.257 10.598 -23.230 1.00 0.00 C ATOM 331 CG GLN A 21 15.716 11.396 -24.439 1.00 0.00 C ATOM 332 CD GLN A 21 14.601 12.220 -25.052 1.00 0.00 C ATOM 333 OE1 GLN A 21 14.277 12.069 -26.230 1.00 0.00 O ATOM 334 NE2 GLN A 21 14.006 13.099 -24.254 1.00 0.00 N ATOM 0 H GLN A 21 17.090 9.953 -21.597 1.00 0.00 H new ATOM 0 HA GLN A 21 15.536 12.380 -22.062 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.767 9.635 -23.226 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.191 10.393 -23.324 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.532 12.057 -24.145 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.114 10.714 -25.190 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.306 13.192 -23.284 1.00 0.00 H new ATOM 0 HE22 GLN A 21 13.249 13.681 -24.611 1.00 0.00 H new ATOM 343 N CYS A 22 14.223 9.709 -20.603 1.00 0.00 N ATOM 344 CA CYS A 22 13.182 9.276 -19.678 1.00 0.00 C ATOM 345 C CYS A 22 13.207 10.111 -18.401 1.00 0.00 C ATOM 346 O CYS A 22 12.207 10.722 -18.027 1.00 0.00 O ATOM 347 CB CYS A 22 13.358 7.795 -19.337 1.00 0.00 C ATOM 348 SG CYS A 22 11.868 7.010 -18.642 1.00 0.00 S ATOM 0 H CYS A 22 14.797 8.953 -20.975 1.00 0.00 H new ATOM 0 HA CYS A 22 12.217 9.418 -20.164 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.652 7.258 -20.239 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.176 7.692 -18.624 1.00 0.00 H new ATOM 353 N ASN A 23 14.358 10.130 -17.736 1.00 0.00 N ATOM 354 CA ASN A 23 14.515 10.889 -16.501 1.00 0.00 C ATOM 355 C ASN A 23 14.156 12.357 -16.715 1.00 0.00 C ATOM 356 O ASN A 23 13.269 12.893 -16.049 1.00 0.00 O ATOM 357 CB ASN A 23 15.950 10.774 -15.985 1.00 0.00 C ATOM 358 CG ASN A 23 16.119 11.377 -14.604 1.00 0.00 C ATOM 359 OD1 ASN A 23 15.973 10.691 -13.593 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.428 12.668 -14.556 1.00 0.00 N ATOM 0 H ASN A 23 15.195 9.628 -18.032 1.00 0.00 H new ATOM 0 HA ASN A 23 13.835 10.471 -15.759 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.240 9.724 -15.958 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.624 11.273 -16.681 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.554 13.129 -13.655 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.539 13.198 -15.420 1.00 0.00 H new ATOM 367 N TYR A 24 14.849 13.000 -17.647 1.00 0.00 N ATOM 368 CA TYR A 24 14.605 14.406 -17.948 1.00 0.00 C ATOM 369 C TYR A 24 13.119 14.663 -18.179 1.00 0.00 C ATOM 370 O TYR A 24 12.556 15.625 -17.656 1.00 0.00 O ATOM 371 CB TYR A 24 15.406 14.832 -19.179 1.00 0.00 C ATOM 372 CG TYR A 24 15.170 16.268 -19.588 1.00 0.00 C ATOM 373 CD1 TYR A 24 15.468 17.315 -18.723 1.00 0.00 C ATOM 374 CD2 TYR A 24 14.648 16.579 -20.837 1.00 0.00 C ATOM 375 CE1 TYR A 24 15.254 18.629 -19.092 1.00 0.00 C ATOM 376 CE2 TYR A 24 14.431 17.891 -21.214 1.00 0.00 C ATOM 377 CZ TYR A 24 14.736 18.912 -20.338 1.00 0.00 C ATOM 378 OH TYR A 24 14.520 20.219 -20.710 1.00 0.00 O ATOM 0 H TYR A 24 15.585 12.570 -18.208 1.00 0.00 H new ATOM 0 HA TYR A 24 14.928 14.997 -17.091 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.468 14.690 -18.978 1.00 0.00 H new ATOM 0 HB3 TYR A 24 15.149 14.179 -20.013 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.874 17.097 -17.746 1.00 0.00 H new ATOM 0 HD2 TYR A 24 14.408 15.782 -21.525 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.491 19.430 -18.408 1.00 0.00 H new ATOM 0 HE2 TYR A 24 14.025 18.116 -22.189 1.00 0.00 H new ATOM 0 HH TYR A 24 14.153 20.244 -21.618 1.00 0.00 H new ATOM 388 N ASP A 25 12.491 13.797 -18.966 1.00 0.00 N ATOM 389 CA ASP A 25 11.070 13.928 -19.266 1.00 0.00 C ATOM 390 C ASP A 25 10.226 13.683 -18.019 1.00 0.00 C ATOM 391 O ASP A 25 9.224 14.362 -17.791 1.00 0.00 O ATOM 392 CB ASP A 25 10.668 12.948 -20.369 1.00 0.00 C ATOM 393 CG ASP A 25 9.727 13.572 -21.382 1.00 0.00 C ATOM 394 OD1 ASP A 25 8.942 14.461 -20.993 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.777 13.170 -22.564 1.00 0.00 O ATOM 0 H ASP A 25 12.943 12.997 -19.408 1.00 0.00 H new ATOM 0 HA ASP A 25 10.889 14.946 -19.611 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.563 12.593 -20.879 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.190 12.077 -19.921 1.00 0.00 H new ATOM 400 N CYS A 26 10.637 12.709 -17.214 1.00 0.00 N ATOM 401 CA CYS A 26 9.919 12.372 -15.991 1.00 0.00 C ATOM 402 C CYS A 26 10.034 13.497 -14.966 1.00 0.00 C ATOM 403 O CYS A 26 9.097 13.765 -14.214 1.00 0.00 O ATOM 404 CB CYS A 26 10.461 11.070 -15.399 1.00 0.00 C ATOM 405 SG CYS A 26 9.179 9.829 -15.034 1.00 0.00 S ATOM 0 H CYS A 26 11.465 12.139 -17.387 1.00 0.00 H new ATOM 0 HA CYS A 26 8.867 12.238 -16.242 1.00 0.00 H new ATOM 0 HB2 CYS A 26 11.181 10.639 -16.095 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.002 11.298 -14.481 1.00 0.00 H new ATOM 410 N LYS A 27 11.190 14.152 -14.942 1.00 0.00 N ATOM 411 CA LYS A 27 11.429 15.248 -14.011 1.00 0.00 C ATOM 412 C LYS A 27 10.851 16.553 -14.548 1.00 0.00 C ATOM 413 O LYS A 27 10.903 17.588 -13.882 1.00 0.00 O ATOM 414 CB LYS A 27 12.930 15.410 -13.756 1.00 0.00 C ATOM 415 CG LYS A 27 13.252 16.263 -12.542 1.00 0.00 C ATOM 416 CD LYS A 27 14.422 17.195 -12.809 1.00 0.00 C ATOM 417 CE LYS A 27 14.048 18.288 -13.799 1.00 0.00 C ATOM 418 NZ LYS A 27 14.942 19.473 -13.679 1.00 0.00 N ATOM 0 H LYS A 27 11.976 13.942 -15.557 1.00 0.00 H new ATOM 0 HA LYS A 27 10.931 15.009 -13.072 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.376 14.424 -13.626 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.393 15.856 -14.636 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.375 16.848 -12.265 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.485 15.618 -11.695 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.750 17.647 -11.873 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.264 16.622 -13.198 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.102 17.893 -14.814 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.015 18.593 -13.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.655 20.196 -14.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.872 19.865 -12.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.924 19.187 -13.865 1.00 0.00 H new ATOM 432 N LEU A 28 10.298 16.498 -15.755 1.00 0.00 N ATOM 433 CA LEU A 28 9.707 17.676 -16.381 1.00 0.00 C ATOM 434 C LEU A 28 8.188 17.554 -16.447 1.00 0.00 C ATOM 435 O LEU A 28 7.465 18.387 -15.900 1.00 0.00 O ATOM 436 CB LEU A 28 10.276 17.869 -17.788 1.00 0.00 C ATOM 437 CG LEU A 28 9.668 19.008 -18.607 1.00 0.00 C ATOM 438 CD1 LEU A 28 10.259 20.344 -18.185 1.00 0.00 C ATOM 439 CD2 LEU A 28 9.887 18.771 -20.094 1.00 0.00 C ATOM 0 H LEU A 28 10.247 15.650 -16.320 1.00 0.00 H new ATOM 0 HA LEU A 28 9.957 18.545 -15.772 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.349 18.041 -17.704 1.00 0.00 H new ATOM 0 HB3 LEU A 28 10.145 16.940 -18.342 1.00 0.00 H new ATOM 0 HG LEU A 28 8.595 19.034 -18.418 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.814 21.142 -18.779 1.00 0.00 H new ATOM 0 HD12 LEU A 28 10.050 20.517 -17.129 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.337 20.331 -18.344 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.448 19.591 -20.662 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.956 18.718 -20.300 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.414 17.833 -20.387 1.00 0.00 H new ATOM 451 N ASP A 29 7.712 16.510 -17.117 1.00 0.00 N ATOM 452 CA ASP A 29 6.279 16.277 -17.251 1.00 0.00 C ATOM 453 C ASP A 29 5.661 15.905 -15.907 1.00 0.00 C ATOM 454 O ASP A 29 4.642 16.467 -15.503 1.00 0.00 O ATOM 455 CB ASP A 29 6.014 15.169 -18.272 1.00 0.00 C ATOM 456 CG ASP A 29 5.858 15.706 -19.681 1.00 0.00 C ATOM 457 OD1 ASP A 29 6.214 16.881 -19.911 1.00 0.00 O ATOM 458 OD2 ASP A 29 5.380 14.952 -20.554 1.00 0.00 O ATOM 0 H ASP A 29 8.298 15.812 -17.576 1.00 0.00 H new ATOM 0 HA ASP A 29 5.817 17.200 -17.600 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.835 14.453 -18.248 1.00 0.00 H new ATOM 0 HB3 ASP A 29 5.111 14.628 -17.990 1.00 0.00 H new ATOM 463 N LYS A 30 6.283 14.954 -15.218 1.00 0.00 N ATOM 464 CA LYS A 30 5.795 14.506 -13.919 1.00 0.00 C ATOM 465 C LYS A 30 6.425 15.319 -12.792 1.00 0.00 C ATOM 466 O LYS A 30 5.947 15.299 -11.657 1.00 0.00 O ATOM 467 CB LYS A 30 6.099 13.020 -13.722 1.00 0.00 C ATOM 468 CG LYS A 30 5.669 12.151 -14.891 1.00 0.00 C ATOM 469 CD LYS A 30 4.567 11.184 -14.491 1.00 0.00 C ATOM 470 CE LYS A 30 3.703 10.800 -15.683 1.00 0.00 C ATOM 471 NZ LYS A 30 2.308 10.475 -15.275 1.00 0.00 N ATOM 0 H LYS A 30 7.127 14.478 -15.538 1.00 0.00 H new ATOM 0 HA LYS A 30 4.716 14.656 -13.892 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.170 12.895 -13.562 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.599 12.672 -12.818 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.320 12.784 -15.707 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.527 11.592 -15.265 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.008 10.287 -14.056 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.944 11.639 -13.720 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.690 11.620 -16.401 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.143 9.941 -16.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.875 9.852 -15.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.319 9.993 -14.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.755 11.352 -15.200 1.00 0.00 H new ATOM 485 N HIS A 31 7.499 16.034 -13.112 1.00 0.00 N ATOM 486 CA HIS A 31 8.192 16.855 -12.126 1.00 0.00 C ATOM 487 C HIS A 31 8.739 15.995 -10.991 1.00 0.00 C ATOM 488 O HIS A 31 8.941 16.477 -9.877 1.00 0.00 O ATOM 489 CB HIS A 31 7.251 17.921 -11.566 1.00 0.00 C ATOM 490 CG HIS A 31 7.798 19.312 -11.658 1.00 0.00 C ATOM 491 ND1 HIS A 31 7.018 20.410 -11.953 1.00 0.00 N ATOM 492 CD2 HIS A 31 9.057 19.781 -11.491 1.00 0.00 C ATOM 493 CE1 HIS A 31 7.774 21.494 -11.964 1.00 0.00 C ATOM 494 NE2 HIS A 31 9.016 21.139 -11.686 1.00 0.00 N ATOM 0 H HIS A 31 7.908 16.061 -14.046 1.00 0.00 H new ATOM 0 HA HIS A 31 9.029 17.346 -12.622 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.304 17.876 -12.103 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.037 17.692 -10.522 1.00 0.00 H new ATOM 0 HD2 HIS A 31 9.931 19.195 -11.249 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.434 22.499 -12.166 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.814 21.771 -11.626 1.00 0.00 H new ATOM 502 N ALA A 32 8.974 14.720 -11.281 1.00 0.00 N ATOM 503 CA ALA A 32 9.498 13.793 -10.285 1.00 0.00 C ATOM 504 C ALA A 32 10.996 13.992 -10.085 1.00 0.00 C ATOM 505 O ALA A 32 11.710 14.380 -11.010 1.00 0.00 O ATOM 506 CB ALA A 32 9.204 12.357 -10.694 1.00 0.00 C ATOM 0 H ALA A 32 8.810 14.305 -12.198 1.00 0.00 H new ATOM 0 HA ALA A 32 9.001 13.998 -9.337 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.601 11.676 -9.941 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.126 12.216 -10.779 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.674 12.149 -11.655 1.00 0.00 H new ATOM 512 N ARG A 33 11.467 13.726 -8.871 1.00 0.00 N ATOM 513 CA ARG A 33 12.881 13.878 -8.549 1.00 0.00 C ATOM 514 C ARG A 33 13.753 13.185 -9.591 1.00 0.00 C ATOM 515 O ARG A 33 14.874 13.615 -9.862 1.00 0.00 O ATOM 516 CB ARG A 33 13.174 13.305 -7.161 1.00 0.00 C ATOM 517 CG ARG A 33 12.852 14.264 -6.026 1.00 0.00 C ATOM 518 CD ARG A 33 11.720 13.738 -5.157 1.00 0.00 C ATOM 519 NE ARG A 33 11.834 14.196 -3.775 1.00 0.00 N ATOM 520 CZ ARG A 33 10.830 14.165 -2.905 1.00 0.00 C ATOM 521 NH1 ARG A 33 9.644 13.700 -3.273 1.00 0.00 N ATOM 522 NH2 ARG A 33 11.012 14.598 -1.665 1.00 0.00 N ATOM 0 H ARG A 33 10.890 13.404 -8.094 1.00 0.00 H new ATOM 0 HA ARG A 33 13.117 14.942 -8.553 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.598 12.389 -7.026 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.227 13.030 -7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.741 14.417 -5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.576 15.236 -6.436 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.765 14.064 -5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.722 12.648 -5.179 1.00 0.00 H new ATOM 0 HE ARG A 33 12.734 14.560 -3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.501 13.365 -4.226 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.875 13.677 -2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.923 14.955 -1.378 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.241 14.574 -0.998 1.00 0.00 H new ATOM 536 N SER A 34 13.231 12.110 -10.173 1.00 0.00 N ATOM 537 CA SER A 34 13.963 11.354 -11.182 1.00 0.00 C ATOM 538 C SER A 34 13.028 10.426 -11.951 1.00 0.00 C ATOM 539 O SER A 34 11.808 10.500 -11.810 1.00 0.00 O ATOM 540 CB SER A 34 15.083 10.542 -10.529 1.00 0.00 C ATOM 541 OG SER A 34 15.164 10.810 -9.140 1.00 0.00 O ATOM 0 H SER A 34 12.303 11.743 -9.963 1.00 0.00 H new ATOM 0 HA SER A 34 14.401 12.063 -11.885 1.00 0.00 H new ATOM 0 HB2 SER A 34 14.905 9.478 -10.688 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.034 10.781 -11.005 1.00 0.00 H new ATOM 0 HG SER A 34 15.886 10.278 -8.746 1.00 0.00 H new ATOM 547 N GLY A 35 13.611 9.552 -12.767 1.00 0.00 N ATOM 548 CA GLY A 35 12.816 8.621 -13.547 1.00 0.00 C ATOM 549 C GLY A 35 13.668 7.608 -14.284 1.00 0.00 C ATOM 550 O GLY A 35 14.442 7.967 -15.171 1.00 0.00 O ATOM 0 H GLY A 35 14.619 9.472 -12.902 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.124 8.098 -12.887 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.213 9.176 -14.266 1.00 0.00 H new ATOM 554 N GLU A 36 13.527 6.338 -13.917 1.00 0.00 N ATOM 555 CA GLU A 36 14.293 5.271 -14.549 1.00 0.00 C ATOM 556 C GLU A 36 13.418 4.467 -15.507 1.00 0.00 C ATOM 557 O GLU A 36 12.203 4.662 -15.568 1.00 0.00 O ATOM 558 CB GLU A 36 14.890 4.344 -13.488 1.00 0.00 C ATOM 559 CG GLU A 36 16.285 4.749 -13.041 1.00 0.00 C ATOM 560 CD GLU A 36 16.265 5.715 -11.872 1.00 0.00 C ATOM 561 OE1 GLU A 36 15.283 6.476 -11.746 1.00 0.00 O ATOM 562 OE2 GLU A 36 17.233 5.709 -11.083 1.00 0.00 O ATOM 0 H GLU A 36 12.890 6.023 -13.185 1.00 0.00 H new ATOM 0 HA GLU A 36 15.102 5.728 -15.119 1.00 0.00 H new ATOM 0 HB2 GLU A 36 14.230 4.326 -12.620 1.00 0.00 H new ATOM 0 HB3 GLU A 36 14.925 3.329 -13.883 1.00 0.00 H new ATOM 0 HG2 GLU A 36 16.846 3.857 -12.761 1.00 0.00 H new ATOM 0 HG3 GLU A 36 16.812 5.208 -13.878 1.00 0.00 H new ATOM 569 N CYS A 37 14.043 3.565 -16.255 1.00 0.00 N ATOM 570 CA CYS A 37 13.324 2.732 -17.211 1.00 0.00 C ATOM 571 C CYS A 37 13.272 1.282 -16.738 1.00 0.00 C ATOM 572 O CYS A 37 14.256 0.750 -16.223 1.00 0.00 O ATOM 573 CB CYS A 37 13.990 2.808 -18.587 1.00 0.00 C ATOM 574 SG CYS A 37 13.626 4.339 -19.505 1.00 0.00 S ATOM 0 H CYS A 37 15.048 3.392 -16.218 1.00 0.00 H new ATOM 0 HA CYS A 37 12.304 3.107 -17.287 1.00 0.00 H new ATOM 0 HB2 CYS A 37 15.069 2.720 -18.462 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.667 1.954 -19.183 1.00 0.00 H new ATOM 579 N PHE A 38 12.118 0.648 -16.918 1.00 0.00 N ATOM 580 CA PHE A 38 11.937 -0.740 -16.509 1.00 0.00 C ATOM 581 C PHE A 38 11.763 -1.646 -17.724 1.00 0.00 C ATOM 582 O PHE A 38 11.424 -1.184 -18.814 1.00 0.00 O ATOM 583 CB PHE A 38 10.723 -0.868 -15.586 1.00 0.00 C ATOM 584 CG PHE A 38 11.035 -0.586 -14.144 1.00 0.00 C ATOM 585 CD1 PHE A 38 11.703 0.572 -13.779 1.00 0.00 C ATOM 586 CD2 PHE A 38 10.658 -1.478 -13.153 1.00 0.00 C ATOM 587 CE1 PHE A 38 11.992 0.833 -12.453 1.00 0.00 C ATOM 588 CE2 PHE A 38 10.944 -1.222 -11.825 1.00 0.00 C ATOM 589 CZ PHE A 38 11.610 -0.064 -11.475 1.00 0.00 C ATOM 0 H PHE A 38 11.295 1.073 -17.344 1.00 0.00 H new ATOM 0 HA PHE A 38 12.830 -1.053 -15.969 1.00 0.00 H new ATOM 0 HB2 PHE A 38 9.946 -0.181 -15.923 1.00 0.00 H new ATOM 0 HB3 PHE A 38 10.316 -1.876 -15.671 1.00 0.00 H new ATOM 0 HD1 PHE A 38 12.001 1.279 -14.539 1.00 0.00 H new ATOM 0 HD2 PHE A 38 10.135 -2.384 -13.421 1.00 0.00 H new ATOM 0 HE1 PHE A 38 12.516 1.738 -12.182 1.00 0.00 H new ATOM 0 HE2 PHE A 38 10.647 -1.927 -11.062 1.00 0.00 H new ATOM 0 HZ PHE A 38 11.832 0.140 -10.438 1.00 0.00 H new ATOM 599 N TYR A 39 11.998 -2.939 -17.529 1.00 0.00 N ATOM 600 CA TYR A 39 11.871 -3.911 -18.609 1.00 0.00 C ATOM 601 C TYR A 39 10.586 -4.720 -18.465 1.00 0.00 C ATOM 602 O TYR A 39 10.559 -5.749 -17.788 1.00 0.00 O ATOM 603 CB TYR A 39 13.080 -4.848 -18.624 1.00 0.00 C ATOM 604 CG TYR A 39 13.981 -4.655 -19.822 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.457 -4.579 -21.106 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.358 -4.547 -19.669 1.00 0.00 C ATOM 607 CE1 TYR A 39 14.277 -4.403 -22.204 1.00 0.00 C ATOM 608 CE2 TYR A 39 16.186 -4.370 -20.761 1.00 0.00 C ATOM 609 CZ TYR A 39 15.641 -4.299 -22.026 1.00 0.00 C ATOM 610 OH TYR A 39 16.462 -4.122 -23.116 1.00 0.00 O ATOM 0 H TYR A 39 12.277 -3.338 -16.633 1.00 0.00 H new ATOM 0 HA TYR A 39 11.831 -3.366 -19.552 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.661 -4.693 -17.715 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.729 -5.880 -18.606 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.389 -4.659 -21.249 1.00 0.00 H new ATOM 0 HD2 TYR A 39 15.788 -4.602 -18.680 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.853 -4.347 -23.196 1.00 0.00 H new ATOM 0 HE2 TYR A 39 17.254 -4.288 -20.625 1.00 0.00 H new ATOM 0 HH TYR A 39 17.394 -4.067 -22.818 1.00 0.00 H new ATOM 620 N LYS A 40 9.523 -4.249 -19.106 1.00 0.00 N ATOM 621 CA LYS A 40 8.233 -4.928 -19.053 1.00 0.00 C ATOM 622 C LYS A 40 8.071 -5.880 -20.234 1.00 0.00 C ATOM 623 O LYS A 40 8.913 -5.920 -21.130 1.00 0.00 O ATOM 624 CB LYS A 40 7.095 -3.905 -19.048 1.00 0.00 C ATOM 625 CG LYS A 40 6.144 -4.060 -17.874 1.00 0.00 C ATOM 626 CD LYS A 40 4.738 -3.607 -18.232 1.00 0.00 C ATOM 627 CE LYS A 40 3.690 -4.333 -17.402 1.00 0.00 C ATOM 628 NZ LYS A 40 2.790 -3.383 -16.691 1.00 0.00 N ATOM 0 H LYS A 40 9.528 -3.399 -19.669 1.00 0.00 H new ATOM 0 HA LYS A 40 8.194 -5.510 -18.132 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.520 -2.901 -19.031 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.531 -3.997 -19.976 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.122 -5.103 -17.558 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.511 -3.478 -17.028 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.649 -2.532 -18.073 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.555 -3.789 -19.291 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.097 -4.979 -18.050 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.185 -4.978 -16.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.090 -3.917 -16.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.352 -2.783 -16.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.298 -2.785 -17.385 1.00 0.00 H new ATOM 642 N GLU A 41 6.982 -6.643 -20.227 1.00 0.00 N ATOM 643 CA GLU A 41 6.710 -7.593 -21.299 1.00 0.00 C ATOM 644 C GLU A 41 7.937 -8.454 -21.587 1.00 0.00 C ATOM 645 O GLU A 41 8.869 -8.516 -20.785 1.00 0.00 O ATOM 646 CB GLU A 41 6.281 -6.855 -22.569 1.00 0.00 C ATOM 647 CG GLU A 41 5.207 -5.808 -22.331 1.00 0.00 C ATOM 648 CD GLU A 41 3.917 -6.405 -21.804 1.00 0.00 C ATOM 649 OE1 GLU A 41 3.243 -7.129 -22.565 1.00 0.00 O ATOM 650 OE2 GLU A 41 3.581 -6.148 -20.628 1.00 0.00 O ATOM 0 H GLU A 41 6.275 -6.622 -19.492 1.00 0.00 H new ATOM 0 HA GLU A 41 5.898 -8.244 -20.975 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.153 -6.374 -23.012 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.914 -7.581 -23.295 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.577 -5.068 -21.621 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.005 -5.282 -23.264 1.00 0.00 H new ATOM 657 N LYS A 42 7.930 -9.117 -22.739 1.00 0.00 N ATOM 658 CA LYS A 42 9.041 -9.974 -23.136 1.00 0.00 C ATOM 659 C LYS A 42 10.198 -9.146 -23.685 1.00 0.00 C ATOM 660 O LYS A 42 11.355 -9.364 -23.327 1.00 0.00 O ATOM 661 CB LYS A 42 8.580 -10.987 -24.187 1.00 0.00 C ATOM 662 CG LYS A 42 8.838 -12.431 -23.794 1.00 0.00 C ATOM 663 CD LYS A 42 8.877 -13.341 -25.010 1.00 0.00 C ATOM 664 CE LYS A 42 9.585 -14.652 -24.702 1.00 0.00 C ATOM 665 NZ LYS A 42 8.851 -15.822 -25.260 1.00 0.00 N ATOM 0 H LYS A 42 7.167 -9.077 -23.414 1.00 0.00 H new ATOM 0 HA LYS A 42 9.388 -10.509 -22.252 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.513 -10.853 -24.365 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.089 -10.779 -25.128 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.784 -12.499 -23.257 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.058 -12.768 -23.111 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.860 -13.545 -25.346 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.387 -12.834 -25.829 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.594 -14.626 -25.114 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.684 -14.766 -23.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.365 -16.696 -25.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.897 -15.862 -24.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.778 -15.726 -26.293 1.00 0.00 H new ATOM 679 N ARG A 43 9.877 -8.193 -24.555 1.00 0.00 N ATOM 680 CA ARG A 43 10.890 -7.332 -25.153 1.00 0.00 C ATOM 681 C ARG A 43 10.565 -5.861 -24.910 1.00 0.00 C ATOM 682 O ARG A 43 11.463 -5.037 -24.741 1.00 0.00 O ATOM 683 CB ARG A 43 10.996 -7.600 -26.655 1.00 0.00 C ATOM 684 CG ARG A 43 11.390 -9.029 -26.992 1.00 0.00 C ATOM 685 CD ARG A 43 12.067 -9.114 -28.351 1.00 0.00 C ATOM 686 NE ARG A 43 11.842 -10.406 -28.995 1.00 0.00 N ATOM 687 CZ ARG A 43 12.282 -10.708 -30.211 1.00 0.00 C ATOM 688 NH1 ARG A 43 12.967 -9.815 -30.912 1.00 0.00 N ATOM 689 NH2 ARG A 43 12.038 -11.905 -30.728 1.00 0.00 N ATOM 0 H ARG A 43 8.924 -7.998 -24.861 1.00 0.00 H new ATOM 0 HA ARG A 43 11.847 -7.558 -24.682 1.00 0.00 H new ATOM 0 HB2 ARG A 43 10.038 -7.376 -27.124 1.00 0.00 H new ATOM 0 HB3 ARG A 43 11.729 -6.918 -27.086 1.00 0.00 H new ATOM 0 HG2 ARG A 43 12.062 -9.413 -26.225 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.504 -9.663 -26.985 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.691 -8.318 -28.994 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.138 -8.949 -28.233 1.00 0.00 H new ATOM 0 HE ARG A 43 11.318 -11.115 -28.482 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.157 -8.894 -30.517 1.00 0.00 H new ATOM 0 HH12 ARG A 43 13.304 -10.049 -31.846 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.512 -12.595 -30.191 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.376 -12.136 -31.662 1.00 0.00 H new ATOM 703 N ASN A 44 9.276 -5.540 -24.893 1.00 0.00 N ATOM 704 CA ASN A 44 8.832 -4.168 -24.672 1.00 0.00 C ATOM 705 C ASN A 44 9.526 -3.562 -23.456 1.00 0.00 C ATOM 706 O ASN A 44 10.121 -4.275 -22.647 1.00 0.00 O ATOM 707 CB ASN A 44 7.315 -4.125 -24.481 1.00 0.00 C ATOM 708 CG ASN A 44 6.741 -2.742 -24.720 1.00 0.00 C ATOM 709 OD1 ASN A 44 6.719 -2.253 -25.850 1.00 0.00 O ATOM 710 ND2 ASN A 44 6.274 -2.103 -23.654 1.00 0.00 N ATOM 0 H ASN A 44 8.520 -6.211 -25.030 1.00 0.00 H new ATOM 0 HA ASN A 44 9.097 -3.580 -25.551 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.845 -4.833 -25.164 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.070 -4.447 -23.469 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.877 -1.169 -23.753 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.312 -2.546 -22.736 1.00 0.00 H new ATOM 717 N LEU A 45 9.446 -2.241 -23.334 1.00 0.00 N ATOM 718 CA LEU A 45 10.065 -1.537 -22.216 1.00 0.00 C ATOM 719 C LEU A 45 9.090 -0.547 -21.588 1.00 0.00 C ATOM 720 O LEU A 45 8.146 -0.096 -22.236 1.00 0.00 O ATOM 721 CB LEU A 45 11.324 -0.804 -22.684 1.00 0.00 C ATOM 722 CG LEU A 45 12.435 -0.649 -21.646 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.801 -0.740 -22.309 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.289 0.669 -20.901 1.00 0.00 C ATOM 0 H LEU A 45 8.959 -1.636 -23.995 1.00 0.00 H new ATOM 0 HA LEU A 45 10.340 -2.274 -21.462 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.730 -1.335 -23.545 1.00 0.00 H new ATOM 0 HB3 LEU A 45 11.035 0.189 -23.029 1.00 0.00 H new ATOM 0 HG LEU A 45 12.348 -1.462 -20.925 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.580 -0.627 -21.555 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.905 -1.709 -22.796 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.898 0.052 -23.052 1.00 0.00 H new ATOM 0 HD21 LEU A 45 13.089 0.762 -20.166 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.349 1.496 -21.609 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.325 0.695 -20.393 1.00 0.00 H new ATOM 736 N GLN A 46 9.326 -0.213 -20.324 1.00 0.00 N ATOM 737 CA GLN A 46 8.469 0.726 -19.609 1.00 0.00 C ATOM 738 C GLN A 46 9.291 1.851 -18.990 1.00 0.00 C ATOM 739 O GLN A 46 10.518 1.775 -18.926 1.00 0.00 O ATOM 740 CB GLN A 46 7.677 -0.002 -18.521 1.00 0.00 C ATOM 741 CG GLN A 46 6.204 -0.176 -18.854 1.00 0.00 C ATOM 742 CD GLN A 46 5.458 1.143 -18.909 1.00 0.00 C ATOM 743 OE1 GLN A 46 5.142 1.694 -17.743 1.00 0.00 O flip ATOM 744 NE2 GLN A 46 5.170 1.661 -19.988 1.00 0.00 N flip ATOM 0 H GLN A 46 10.103 -0.578 -19.774 1.00 0.00 H new ATOM 0 HA GLN A 46 7.773 1.162 -20.325 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.122 -0.983 -18.355 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.767 0.551 -17.586 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.110 -0.682 -19.815 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.740 -0.820 -18.107 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.433 1.202 -20.860 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.669 2.549 -20.010 1.00 0.00 H new ATOM 753 N CYS A 47 8.606 2.896 -18.535 1.00 0.00 N ATOM 754 CA CYS A 47 9.272 4.038 -17.922 1.00 0.00 C ATOM 755 C CYS A 47 8.590 4.427 -16.613 1.00 0.00 C ATOM 756 O CYS A 47 7.399 4.741 -16.592 1.00 0.00 O ATOM 757 CB CYS A 47 9.275 5.230 -18.882 1.00 0.00 C ATOM 758 SG CYS A 47 10.918 5.642 -19.551 1.00 0.00 S ATOM 0 H CYS A 47 7.590 2.974 -18.580 1.00 0.00 H new ATOM 0 HA CYS A 47 10.301 3.753 -17.705 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.600 5.017 -19.711 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.877 6.102 -18.363 1.00 0.00 H new ATOM 763 N ILE A 48 9.353 4.404 -15.526 1.00 0.00 N ATOM 764 CA ILE A 48 8.823 4.756 -14.214 1.00 0.00 C ATOM 765 C ILE A 48 9.539 5.973 -13.640 1.00 0.00 C ATOM 766 O ILE A 48 10.735 6.165 -13.861 1.00 0.00 O ATOM 767 CB ILE A 48 8.950 3.584 -13.223 1.00 0.00 C ATOM 768 CG1 ILE A 48 8.476 2.283 -13.874 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.155 3.871 -11.958 1.00 0.00 C ATOM 770 CD1 ILE A 48 8.271 1.154 -12.888 1.00 0.00 C ATOM 0 H ILE A 48 10.340 4.146 -15.527 1.00 0.00 H new ATOM 0 HA ILE A 48 7.768 4.991 -14.353 1.00 0.00 H new ATOM 0 HB ILE A 48 9.999 3.470 -12.951 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.540 2.470 -14.400 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.206 1.973 -14.622 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.255 3.033 -11.268 1.00 0.00 H new ATOM 0 HG22 ILE A 48 8.536 4.777 -11.487 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.104 4.008 -12.212 1.00 0.00 H new ATOM 0 HD11 ILE A 48 7.935 0.263 -13.419 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.211 0.940 -12.379 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.519 1.444 -12.154 1.00 0.00 H new ATOM 782 N CYS A 49 8.801 6.792 -12.899 1.00 0.00 N ATOM 783 CA CYS A 49 9.365 7.991 -12.290 1.00 0.00 C ATOM 784 C CYS A 49 9.913 7.688 -10.899 1.00 0.00 C ATOM 785 O CYS A 49 9.832 6.557 -10.421 1.00 0.00 O ATOM 786 CB CYS A 49 8.305 9.091 -12.204 1.00 0.00 C ATOM 787 SG CYS A 49 8.387 10.310 -13.556 1.00 0.00 S ATOM 0 H CYS A 49 7.810 6.647 -12.705 1.00 0.00 H new ATOM 0 HA CYS A 49 10.187 8.335 -12.918 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.317 8.630 -12.204 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.413 9.612 -11.253 1.00 0.00 H new ATOM 792 N ASP A 50 10.472 8.707 -10.254 1.00 0.00 N ATOM 793 CA ASP A 50 11.033 8.551 -8.917 1.00 0.00 C ATOM 794 C ASP A 50 10.777 9.795 -8.072 1.00 0.00 C ATOM 795 O ASP A 50 11.054 10.916 -8.500 1.00 0.00 O ATOM 796 CB ASP A 50 12.535 8.275 -9.000 1.00 0.00 C ATOM 797 CG ASP A 50 12.841 6.901 -9.562 1.00 0.00 C ATOM 798 OD1 ASP A 50 12.508 6.654 -10.741 1.00 0.00 O ATOM 799 OD2 ASP A 50 13.414 6.073 -8.824 1.00 0.00 O ATOM 0 H ASP A 50 10.548 9.650 -10.636 1.00 0.00 H new ATOM 0 HA ASP A 50 10.542 7.703 -8.440 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.007 9.033 -9.625 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.973 8.364 -8.006 1.00 0.00 H new ATOM 804 N TYR A 51 10.247 9.590 -6.872 1.00 0.00 N ATOM 805 CA TYR A 51 9.951 10.695 -5.968 1.00 0.00 C ATOM 806 C TYR A 51 10.649 10.503 -4.625 1.00 0.00 C ATOM 807 O TYR A 51 10.132 10.901 -3.581 1.00 0.00 O ATOM 808 CB TYR A 51 8.441 10.819 -5.758 1.00 0.00 C ATOM 809 CG TYR A 51 7.691 11.251 -6.998 1.00 0.00 C ATOM 810 CD1 TYR A 51 7.477 12.596 -7.271 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.197 10.313 -7.896 1.00 0.00 C ATOM 812 CE1 TYR A 51 6.791 12.994 -8.403 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.511 10.702 -9.030 1.00 0.00 C ATOM 814 CZ TYR A 51 6.310 12.044 -9.279 1.00 0.00 C ATOM 815 OH TYR A 51 5.628 12.437 -10.408 1.00 0.00 O ATOM 0 H TYR A 51 10.013 8.669 -6.502 1.00 0.00 H new ATOM 0 HA TYR A 51 10.324 11.613 -6.422 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.049 9.859 -5.423 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.251 11.537 -4.960 1.00 0.00 H new ATOM 0 HD1 TYR A 51 7.853 13.343 -6.588 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.352 9.262 -7.704 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.633 14.044 -8.600 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.134 9.960 -9.718 1.00 0.00 H new ATOM 0 HH TYR A 51 5.879 13.356 -10.639 1.00 0.00 H new ATOM 825 N CYS A 52 11.827 9.889 -4.660 1.00 0.00 N ATOM 826 CA CYS A 52 12.598 9.642 -3.448 1.00 0.00 C ATOM 827 C CYS A 52 14.091 9.577 -3.756 1.00 0.00 C ATOM 828 O CYS A 52 14.503 9.724 -4.906 1.00 0.00 O ATOM 829 CB CYS A 52 12.145 8.338 -2.787 1.00 0.00 C ATOM 830 SG CYS A 52 10.711 8.525 -1.679 1.00 0.00 S ATOM 0 H CYS A 52 12.269 9.553 -5.516 1.00 0.00 H new ATOM 0 HA CYS A 52 12.423 10.470 -2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.898 7.616 -3.565 1.00 0.00 H new ATOM 0 HB3 CYS A 52 12.978 7.923 -2.219 1.00 0.00 H new ATOM 835 N GLU A 53 14.894 9.356 -2.720 1.00 0.00 N ATOM 836 CA GLU A 53 16.341 9.272 -2.881 1.00 0.00 C ATOM 837 C GLU A 53 16.948 8.318 -1.857 1.00 0.00 C ATOM 838 O GLU A 53 16.231 7.593 -1.166 1.00 0.00 O ATOM 839 CB GLU A 53 16.973 10.659 -2.741 1.00 0.00 C ATOM 840 CG GLU A 53 16.335 11.712 -3.631 1.00 0.00 C ATOM 841 CD GLU A 53 17.164 12.978 -3.724 1.00 0.00 C ATOM 842 OE1 GLU A 53 17.699 13.415 -2.684 1.00 0.00 O ATOM 843 OE2 GLU A 53 17.278 13.531 -4.838 1.00 0.00 O ATOM 0 H GLU A 53 14.568 9.232 -1.762 1.00 0.00 H new ATOM 0 HA GLU A 53 16.548 8.885 -3.879 1.00 0.00 H new ATOM 0 HB2 GLU A 53 16.898 10.980 -1.702 1.00 0.00 H new ATOM 0 HB3 GLU A 53 18.035 10.591 -2.978 1.00 0.00 H new ATOM 0 HG2 GLU A 53 16.194 11.300 -4.630 1.00 0.00 H new ATOM 0 HG3 GLU A 53 15.346 11.958 -3.245 1.00 0.00 H new ATOM 850 N TYR A 54 18.273 8.325 -1.764 1.00 0.00 N ATOM 851 CA TYR A 54 18.978 7.458 -0.826 1.00 0.00 C ATOM 852 C TYR A 54 18.750 7.912 0.612 1.00 0.00 C ATOM 853 O TYR A 54 19.697 8.218 1.334 1.00 0.00 O ATOM 854 CB TYR A 54 20.475 7.446 -1.138 1.00 0.00 C ATOM 855 CG TYR A 54 20.787 7.281 -2.608 1.00 0.00 C ATOM 856 CD1 TYR A 54 20.424 6.127 -3.290 1.00 0.00 C ATOM 857 CD2 TYR A 54 21.444 8.281 -3.315 1.00 0.00 C ATOM 858 CE1 TYR A 54 20.707 5.972 -4.633 1.00 0.00 C ATOM 859 CE2 TYR A 54 21.730 8.135 -4.659 1.00 0.00 C ATOM 860 CZ TYR A 54 21.360 6.978 -5.313 1.00 0.00 C ATOM 861 OH TYR A 54 21.643 6.828 -6.652 1.00 0.00 O ATOM 0 H TYR A 54 18.881 8.921 -2.326 1.00 0.00 H new ATOM 0 HA TYR A 54 18.583 6.448 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 54 20.919 8.376 -0.783 1.00 0.00 H new ATOM 0 HB3 TYR A 54 20.947 6.636 -0.582 1.00 0.00 H new ATOM 0 HD1 TYR A 54 19.912 5.337 -2.761 1.00 0.00 H new ATOM 0 HD2 TYR A 54 21.736 9.187 -2.805 1.00 0.00 H new ATOM 0 HE1 TYR A 54 20.418 5.068 -5.148 1.00 0.00 H new ATOM 0 HE2 TYR A 54 22.240 8.922 -5.194 1.00 0.00 H new ATOM 0 HH TYR A 54 22.105 7.628 -6.980 1.00 0.00 H new TER 871 TYR A 54