USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 377 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 16 CYS SG : rot -155:sc= -0.668 USER MOD Set 1.2: A 22 CYS SG : rot -101:sc= -4.24! USER MOD Set 1.3: A 37 CYS SG : rot 108:sc= -1.09! USER MOD Set 1.4: A 47 CYS SG : rot -54:sc= 0.148 USER MOD Set 2.1: A 26 CYS SG : rot 91:sc= -1.39! USER MOD Set 2.2: A 30 LYS NZ :NH3+ -128:sc= 1.05 (180deg=-1.76!) USER MOD Set 3.1: A 14 SER OG : rot -29:sc= 0.586 USER MOD Set 3.2: A 17 GLN : amide:sc= 0.591 K(o=1.2,f=-1.9) USER MOD Set 4.1: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 CYS SG : rot 23:sc= -0.347 USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= -0.0259 (180deg=-0.265) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -3.4! C(o=-3.4!,f=-8.6!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc=-0.00447 K(o=-0.0045,f=-0.69) USER MOD Single : A 21 GLN : amide:sc= -0.67 K(o=-0.67,f=-4.6!) USER MOD Single : A 23 ASN : amide:sc= -4.56! C(o=-4.6!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 133:sc= -1.79! (180deg=-2.27!) USER MOD Single : A 31 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.073) USER MOD Single : A 34 SER OG : rot -126:sc= -1.39! USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= -0.0714 (180deg=-0.722) USER MOD Single : A 44 ASN : amide:sc= -1.17 X(o=-1.2,f=-0.88) USER MOD Single : A 46 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.53) USER MOD Single : A 49 CYS SG : rot 127:sc= -3.35! USER MOD Single : A 52 CYS SG : rot 180:sc= -1.41! USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 -7.527 -1.973 10.972 1.00 1.00 N ATOM 36 CA CYS A 4 -6.705 -0.841 10.565 1.00 1.00 C ATOM 37 C CYS A 4 -5.936 -1.168 9.290 1.00 1.00 C ATOM 38 O CYS A 4 -4.997 -0.462 8.920 1.00 1.00 O ATOM 39 CB CYS A 4 -5.719 -0.485 11.679 1.00 1.00 C ATOM 40 SG CYS A 4 -6.509 -0.732 13.288 1.00 1.00 S ATOM 0 HA CYS A 4 -7.360 0.009 10.373 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.827 -1.106 11.601 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.396 0.551 11.576 1.00 1.00 H new ATOM 0 HG CYS A 4 -7.496 -1.568 13.163 1.00 1.00 H new ATOM 45 N LYS A 5 -6.337 -2.245 8.622 1.00 1.00 N ATOM 46 CA LYS A 5 -5.677 -2.656 7.387 1.00 1.00 C ATOM 47 C LYS A 5 -6.695 -2.954 6.289 1.00 1.00 C ATOM 48 O LYS A 5 -7.749 -3.534 6.546 1.00 1.00 O ATOM 49 CB LYS A 5 -4.831 -3.907 7.635 1.00 1.00 C ATOM 50 CG LYS A 5 -3.841 -3.646 8.770 1.00 1.00 C ATOM 51 CD LYS A 5 -2.747 -2.694 8.285 1.00 1.00 C ATOM 52 CE LYS A 5 -1.553 -2.758 9.241 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.802 -4.024 9.011 1.00 1.00 N ATOM 0 H LYS A 5 -7.109 -2.845 8.912 1.00 1.00 H new ATOM 0 HA LYS A 5 -5.040 -1.834 7.062 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.476 -4.749 7.889 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.293 -4.180 6.727 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.359 -3.215 9.627 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.399 -4.585 9.104 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.434 -2.966 7.277 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.132 -1.676 8.235 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.899 -1.900 9.082 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.897 -2.709 10.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.162 -3.929 9.389 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -1.287 -4.808 9.492 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.756 -4.220 7.991 1.00 1.00 H new ATOM 67 N LYS A 6 -6.361 -2.566 5.063 1.00 1.00 N ATOM 68 CA LYS A 6 -7.240 -2.811 3.925 1.00 1.00 C ATOM 69 C LYS A 6 -6.407 -2.925 2.654 1.00 1.00 C ATOM 70 O LYS A 6 -5.634 -2.027 2.324 1.00 1.00 O ATOM 71 CB LYS A 6 -8.263 -1.680 3.783 1.00 1.00 C ATOM 72 CG LYS A 6 -9.235 -1.722 4.965 1.00 1.00 C ATOM 73 CD LYS A 6 -10.476 -0.891 4.637 1.00 1.00 C ATOM 74 CE LYS A 6 -10.112 0.595 4.655 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.353 1.411 4.528 1.00 1.00 N ATOM 0 H LYS A 6 -5.493 -2.083 4.832 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.780 -3.744 4.089 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.754 -0.717 3.750 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.809 -1.784 2.845 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.520 -2.752 5.178 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.751 -1.334 5.861 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.865 -1.170 3.658 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.264 -1.092 5.362 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.594 0.843 5.582 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.428 0.823 3.837 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -11.107 2.421 4.540 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -11.829 1.181 3.632 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -11.990 1.200 5.323 1.00 1.00 H new ATOM 89 N VAL A 7 -6.557 -4.044 1.955 1.00 1.00 N ATOM 90 CA VAL A 7 -5.804 -4.273 0.725 1.00 1.00 C ATOM 91 C VAL A 7 -6.491 -3.631 -0.478 1.00 1.00 C ATOM 92 O VAL A 7 -7.716 -3.664 -0.601 1.00 1.00 O ATOM 93 CB VAL A 7 -5.655 -5.776 0.482 1.00 1.00 C ATOM 94 CG1 VAL A 7 -7.038 -6.430 0.464 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.965 -6.005 -0.864 1.00 1.00 C ATOM 0 H VAL A 7 -7.188 -4.802 2.215 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.822 -3.815 0.843 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.056 -6.217 1.279 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.932 -7.501 0.291 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.531 -6.264 1.422 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.638 -5.991 -0.334 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.857 -7.075 -1.040 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.565 -5.565 -1.660 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.980 -5.538 -0.852 1.00 1.00 H new ATOM 105 N TYR A 8 -5.687 -3.056 -1.369 1.00 1.00 N ATOM 106 CA TYR A 8 -6.218 -2.408 -2.561 1.00 1.00 C ATOM 107 C TYR A 8 -5.698 -3.101 -3.816 1.00 1.00 C ATOM 108 O TYR A 8 -4.645 -2.743 -4.344 1.00 1.00 O ATOM 109 CB TYR A 8 -5.814 -0.933 -2.585 1.00 1.00 C ATOM 110 CG TYR A 8 -6.834 -0.122 -1.820 1.00 1.00 C ATOM 111 CD1 TYR A 8 -6.687 0.066 -0.442 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.927 0.440 -2.491 1.00 1.00 C ATOM 113 CE1 TYR A 8 -7.634 0.816 0.269 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.873 1.190 -1.782 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.726 1.378 -0.402 1.00 1.00 C ATOM 116 OH TYR A 8 -9.659 2.117 0.297 1.00 1.00 O ATOM 0 H TYR A 8 -4.671 -3.026 -1.287 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.305 -2.481 -2.538 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.826 -0.808 -2.141 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.749 -0.579 -3.614 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -5.843 -0.367 0.075 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -8.040 0.295 -3.555 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -7.521 0.960 1.333 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -9.716 1.624 -2.299 1.00 1.00 H new ATOM 0 HH TYR A 8 -10.352 2.436 -0.319 1.00 1.00 H new ATOM 126 N GLU A 9 -6.441 -4.098 -4.287 1.00 1.00 N ATOM 127 CA GLU A 9 -6.058 -4.822 -5.493 1.00 1.00 C ATOM 128 C GLU A 9 -6.256 -3.948 -6.723 1.00 1.00 C ATOM 129 O GLU A 9 -6.964 -2.943 -6.676 1.00 1.00 O ATOM 130 CB GLU A 9 -6.890 -6.097 -5.626 1.00 1.00 C ATOM 131 CG GLU A 9 -6.646 -6.991 -4.409 1.00 1.00 C ATOM 132 CD GLU A 9 -7.557 -6.573 -3.261 1.00 1.00 C ATOM 133 OE1 GLU A 9 -8.261 -5.588 -3.418 1.00 1.00 O ATOM 134 OE2 GLU A 9 -7.538 -7.242 -2.241 1.00 1.00 O ATOM 0 H GLU A 9 -7.306 -4.421 -3.855 1.00 1.00 H new ATOM 0 HA GLU A 9 -5.004 -5.088 -5.416 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.948 -5.848 -5.702 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.621 -6.626 -6.540 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.832 -8.033 -4.670 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.603 -6.921 -4.100 1.00 1.00 H new ATOM 141 N ASN A 10 -5.632 -4.342 -7.826 1.00 1.00 N ATOM 142 CA ASN A 10 -5.753 -3.589 -9.064 1.00 1.00 C ATOM 143 C ASN A 10 -4.931 -2.313 -8.977 1.00 1.00 C ATOM 144 O ASN A 10 -4.939 -1.496 -9.897 1.00 1.00 O ATOM 145 CB ASN A 10 -7.220 -3.237 -9.328 1.00 1.00 C ATOM 146 CG ASN A 10 -8.122 -4.374 -8.860 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.637 -5.451 -8.513 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.414 -4.196 -8.827 1.00 1.00 N ATOM 0 H ASN A 10 -5.042 -5.172 -7.887 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.381 -4.203 -9.884 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.481 -2.316 -8.806 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.373 -3.055 -10.392 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.025 -4.950 -8.513 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.813 -3.303 -9.115 1.00 1.00 H new ATOM 155 N TYR A 11 -4.224 -2.139 -7.861 1.00 1.00 N ATOM 156 CA TYR A 11 -3.404 -0.944 -7.694 1.00 1.00 C ATOM 157 C TYR A 11 -1.903 -1.249 -7.641 1.00 1.00 C ATOM 158 O TYR A 11 -1.083 -0.368 -7.891 1.00 1.00 O ATOM 159 CB TYR A 11 -3.821 -0.208 -6.416 1.00 1.00 C ATOM 160 CG TYR A 11 -4.946 0.750 -6.733 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.276 0.323 -6.641 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.658 2.067 -7.117 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.319 1.211 -6.933 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.702 2.954 -7.410 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.031 2.527 -7.317 1.00 1.00 C ATOM 166 OH TYR A 11 -8.058 3.403 -7.605 1.00 1.00 O ATOM 0 H TYR A 11 -4.202 -2.793 -7.078 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.573 -0.319 -8.571 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.141 -0.924 -5.659 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.971 0.335 -6.002 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.498 -0.692 -6.345 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.632 2.398 -7.187 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.345 0.881 -6.862 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.481 3.968 -7.708 1.00 1.00 H new ATOM 0 HH TYR A 11 -7.685 4.274 -7.853 1.00 1.00 H new ATOM 176 N PRO A 12 -1.525 -2.468 -7.352 1.00 1.00 N ATOM 177 CA PRO A 12 -0.100 -2.884 -7.278 1.00 1.00 C ATOM 178 C PRO A 12 0.654 -2.350 -8.493 1.00 1.00 C ATOM 179 O PRO A 12 0.342 -2.714 -9.626 1.00 1.00 O ATOM 180 CB PRO A 12 -0.169 -4.423 -7.296 1.00 1.00 C ATOM 181 CG PRO A 12 -1.503 -4.784 -6.700 1.00 1.00 C ATOM 182 CD PRO A 12 -2.450 -3.632 -7.042 1.00 1.00 C ATOM 0 HA PRO A 12 0.422 -2.506 -6.399 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -0.079 -4.806 -8.313 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.647 -4.857 -6.718 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.871 -5.725 -7.110 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.424 -4.916 -5.621 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -3.082 -3.876 -7.896 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.114 -3.402 -6.209 1.00 1.00 H new ATOM 190 N VAL A 13 1.619 -1.467 -8.262 1.00 1.00 N ATOM 191 CA VAL A 13 2.377 -0.889 -9.369 1.00 1.00 C ATOM 192 C VAL A 13 3.874 -0.906 -9.088 1.00 1.00 C ATOM 193 O VAL A 13 4.305 -0.720 -7.950 1.00 1.00 O ATOM 194 CB VAL A 13 1.934 0.557 -9.588 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.763 1.190 -10.705 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.454 0.586 -9.968 1.00 1.00 C ATOM 0 H VAL A 13 1.893 -1.139 -7.336 1.00 1.00 H new ATOM 0 HA VAL A 13 2.183 -1.489 -10.258 1.00 1.00 H new ATOM 0 HB VAL A 13 2.084 1.122 -8.668 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.443 2.221 -10.857 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.817 1.175 -10.429 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.621 0.627 -11.627 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.139 1.618 -10.124 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.303 0.018 -10.886 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -0.136 0.144 -9.166 1.00 1.00 H new ATOM 206 N SER A 14 4.665 -1.110 -10.137 1.00 1.00 N ATOM 207 CA SER A 14 6.111 -1.152 -9.983 1.00 1.00 C ATOM 208 C SER A 14 6.566 0.068 -9.191 1.00 1.00 C ATOM 209 O SER A 14 7.444 -0.024 -8.332 1.00 1.00 O ATOM 210 CB SER A 14 6.785 -1.161 -11.356 1.00 1.00 C ATOM 211 OG SER A 14 8.186 -1.342 -11.192 1.00 1.00 O ATOM 0 H SER A 14 4.332 -1.247 -11.091 1.00 1.00 H new ATOM 0 HA SER A 14 6.392 -2.060 -9.449 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.373 -1.961 -11.971 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.586 -0.225 -11.877 1.00 1.00 H new ATOM 0 HG SER A 14 8.466 -0.963 -10.333 1.00 1.00 H new ATOM 217 N LYS A 15 5.946 1.209 -9.484 1.00 1.00 N ATOM 218 CA LYS A 15 6.290 2.454 -8.807 1.00 1.00 C ATOM 219 C LYS A 15 6.175 2.277 -7.299 1.00 1.00 C ATOM 220 O LYS A 15 6.846 2.964 -6.528 1.00 1.00 O ATOM 221 CB LYS A 15 5.353 3.577 -9.264 1.00 1.00 C ATOM 222 CG LYS A 15 4.101 3.591 -8.384 1.00 1.00 C ATOM 223 CD LYS A 15 3.010 4.425 -9.061 1.00 1.00 C ATOM 224 CE LYS A 15 1.762 4.453 -8.176 1.00 1.00 C ATOM 225 NZ LYS A 15 0.876 5.574 -8.601 1.00 1.00 N ATOM 0 H LYS A 15 5.207 1.296 -10.182 1.00 1.00 H new ATOM 0 HA LYS A 15 7.317 2.718 -9.061 1.00 1.00 H new ATOM 0 HB2 LYS A 15 5.864 4.538 -9.203 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.075 3.430 -10.308 1.00 1.00 H new ATOM 0 HG2 LYS A 15 3.747 2.573 -8.221 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.337 4.007 -7.405 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.368 5.440 -9.234 1.00 1.00 H new ATOM 0 HD3 LYS A 15 2.767 4.002 -10.036 1.00 1.00 H new ATOM 0 HE2 LYS A 15 1.229 3.505 -8.251 1.00 1.00 H new ATOM 0 HE3 LYS A 15 2.047 4.577 -7.131 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 0.028 5.593 -8.000 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 1.387 6.475 -8.508 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 0.594 5.437 -9.593 1.00 1.00 H new ATOM 239 N CYS A 16 5.320 1.347 -6.884 1.00 1.00 N ATOM 240 CA CYS A 16 5.121 1.087 -5.464 1.00 1.00 C ATOM 241 C CYS A 16 6.398 0.528 -4.846 1.00 1.00 C ATOM 242 O CYS A 16 6.631 0.669 -3.646 1.00 1.00 O ATOM 243 CB CYS A 16 3.969 0.098 -5.267 1.00 1.00 C ATOM 244 SG CYS A 16 2.483 0.739 -6.077 1.00 1.00 S ATOM 0 H CYS A 16 4.758 0.766 -7.506 1.00 1.00 H new ATOM 0 HA CYS A 16 4.872 2.025 -4.969 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.234 -0.874 -5.684 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.781 -0.052 -4.204 1.00 1.00 H new ATOM 0 HG CYS A 16 1.428 0.241 -5.504 1.00 1.00 H new ATOM 249 N GLN A 17 7.226 -0.100 -5.676 1.00 1.00 N ATOM 250 CA GLN A 17 8.482 -0.661 -5.198 1.00 1.00 C ATOM 251 C GLN A 17 9.172 0.330 -4.268 1.00 1.00 C ATOM 252 O GLN A 17 10.074 -0.032 -3.513 1.00 1.00 O ATOM 253 CB GLN A 17 9.396 -0.983 -6.383 1.00 1.00 C ATOM 254 CG GLN A 17 9.904 0.321 -7.001 1.00 1.00 C ATOM 255 CD GLN A 17 10.487 0.050 -8.385 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.921 -0.724 -9.157 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.590 0.647 -8.744 1.00 1.00 N ATOM 0 H GLN A 17 7.051 -0.232 -6.672 1.00 1.00 H new ATOM 0 HA GLN A 17 8.273 -1.580 -4.650 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.236 -1.594 -6.053 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.853 -1.564 -7.128 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.088 1.040 -7.075 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.663 0.766 -6.358 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.056 1.288 -8.101 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.987 0.473 -9.668 1.00 1.00 H new ATOM 266 N LEU A 18 8.735 1.585 -4.331 1.00 1.00 N ATOM 267 CA LEU A 18 9.297 2.627 -3.480 1.00 1.00 C ATOM 268 C LEU A 18 8.379 2.892 -2.292 1.00 1.00 C ATOM 269 O LEU A 18 7.332 3.522 -2.436 1.00 1.00 O ATOM 270 CB LEU A 18 9.479 3.920 -4.280 1.00 1.00 C ATOM 271 CG LEU A 18 10.377 3.655 -5.489 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.530 4.942 -6.303 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.754 3.192 -5.008 1.00 1.00 C ATOM 0 H LEU A 18 7.997 1.903 -4.959 1.00 1.00 H new ATOM 0 HA LEU A 18 10.267 2.288 -3.115 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.510 4.295 -4.610 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.921 4.691 -3.648 1.00 1.00 H new ATOM 0 HG LEU A 18 9.928 2.881 -6.112 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.170 4.753 -7.165 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.550 5.275 -6.645 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.979 5.715 -5.680 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.395 3.003 -5.869 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.201 3.967 -4.386 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.647 2.276 -4.427 1.00 1.00 H new ATOM 285 N ALA A 19 8.773 2.402 -1.122 1.00 1.00 N ATOM 286 CA ALA A 19 7.975 2.599 0.083 1.00 1.00 C ATOM 287 C ALA A 19 7.525 4.052 0.191 1.00 1.00 C ATOM 288 O ALA A 19 6.578 4.365 0.913 1.00 1.00 O ATOM 289 CB ALA A 19 8.789 2.217 1.319 1.00 1.00 C ATOM 0 H ALA A 19 9.632 1.870 -0.982 1.00 1.00 H new ATOM 0 HA ALA A 19 7.093 1.961 0.023 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.185 2.368 2.214 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.083 1.170 1.252 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.681 2.841 1.374 1.00 1.00 H new ATOM 295 N ASN A 20 8.204 4.932 -0.536 1.00 1.00 N ATOM 296 CA ASN A 20 7.862 6.349 -0.513 1.00 1.00 C ATOM 297 C ASN A 20 6.633 6.601 -1.379 1.00 1.00 C ATOM 298 O ASN A 20 5.670 7.230 -0.943 1.00 1.00 O ATOM 299 CB ASN A 20 9.039 7.182 -1.027 1.00 1.00 C ATOM 300 CG ASN A 20 10.220 7.060 -0.070 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.038 7.087 1.149 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.426 6.928 -0.550 1.00 1.00 N ATOM 0 H ASN A 20 8.988 4.692 -1.143 1.00 1.00 H new ATOM 0 HA ASN A 20 7.642 6.642 0.514 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.329 6.842 -2.021 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.743 8.227 -1.121 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.221 6.847 0.084 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.574 6.906 -1.559 1.00 1.00 H new ATOM 309 N GLN A 21 6.673 6.094 -2.606 1.00 1.00 N ATOM 310 CA GLN A 21 5.551 6.247 -3.526 1.00 1.00 C ATOM 311 C GLN A 21 4.295 5.611 -2.938 1.00 1.00 C ATOM 312 O GLN A 21 3.191 6.131 -3.093 1.00 1.00 O ATOM 313 CB GLN A 21 5.882 5.575 -4.860 1.00 1.00 C ATOM 314 CG GLN A 21 7.000 6.349 -5.562 1.00 1.00 C ATOM 315 CD GLN A 21 6.470 7.687 -6.063 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.274 7.961 -5.959 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.294 8.542 -6.603 1.00 1.00 N ATOM 0 H GLN A 21 7.465 5.576 -2.986 1.00 1.00 H new ATOM 0 HA GLN A 21 5.372 7.310 -3.685 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.190 4.543 -4.692 1.00 1.00 H new ATOM 0 HB3 GLN A 21 4.995 5.544 -5.493 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.829 6.511 -4.874 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.389 5.766 -6.397 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.284 8.312 -6.688 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.948 9.440 -6.940 1.00 1.00 H new ATOM 326 N CYS A 22 4.478 4.474 -2.275 1.00 1.00 N ATOM 327 CA CYS A 22 3.359 3.739 -1.693 1.00 1.00 C ATOM 328 C CYS A 22 2.485 4.637 -0.819 1.00 1.00 C ATOM 329 O CYS A 22 1.297 4.811 -1.089 1.00 1.00 O ATOM 330 CB CYS A 22 3.887 2.583 -0.844 1.00 1.00 C ATOM 331 SG CYS A 22 4.751 1.403 -1.910 1.00 1.00 S ATOM 0 H CYS A 22 5.390 4.041 -2.127 1.00 1.00 H new ATOM 0 HA CYS A 22 2.750 3.361 -2.515 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.563 2.960 -0.076 1.00 1.00 H new ATOM 0 HB3 CYS A 22 3.063 2.089 -0.329 1.00 1.00 H new ATOM 0 HG CYS A 22 3.979 0.383 -2.143 1.00 1.00 H new ATOM 336 N ASN A 23 3.073 5.186 0.237 1.00 1.00 N ATOM 337 CA ASN A 23 2.322 6.018 1.173 1.00 1.00 C ATOM 338 C ASN A 23 1.889 7.336 0.532 1.00 1.00 C ATOM 339 O ASN A 23 0.750 7.770 0.703 1.00 1.00 O ATOM 340 CB ASN A 23 3.168 6.302 2.414 1.00 1.00 C ATOM 341 CG ASN A 23 4.238 7.342 2.097 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.888 7.268 1.055 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.462 8.310 2.943 1.00 1.00 N ATOM 0 H ASN A 23 4.060 5.072 0.467 1.00 1.00 H new ATOM 0 HA ASN A 23 1.424 5.470 1.458 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.531 6.660 3.223 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.637 5.382 2.761 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.178 9.008 2.741 1.00 1.00 H new ATOM 0 HD22 ASN A 23 3.921 8.368 3.806 1.00 1.00 H new ATOM 350 N TYR A 24 2.798 7.970 -0.199 1.00 1.00 N ATOM 351 CA TYR A 24 2.485 9.238 -0.851 1.00 1.00 C ATOM 352 C TYR A 24 1.363 9.063 -1.872 1.00 1.00 C ATOM 353 O TYR A 24 0.353 9.763 -1.825 1.00 1.00 O ATOM 354 CB TYR A 24 3.726 9.784 -1.553 1.00 1.00 C ATOM 355 CG TYR A 24 4.446 10.742 -0.633 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.118 12.103 -0.647 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.438 10.269 0.234 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.784 12.991 0.206 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.104 11.157 1.088 1.00 1.00 C ATOM 360 CZ TYR A 24 5.777 12.519 1.074 1.00 1.00 C ATOM 361 OH TYR A 24 6.433 13.394 1.915 1.00 1.00 O ATOM 0 H TYR A 24 3.748 7.633 -0.355 1.00 1.00 H new ATOM 0 HA TYR A 24 2.156 9.941 -0.085 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.388 8.965 -1.833 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.441 10.293 -2.474 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.352 12.467 -1.315 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.690 9.219 0.244 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.532 14.041 0.195 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.869 10.792 1.757 1.00 1.00 H new ATOM 0 HH TYR A 24 7.090 12.902 2.451 1.00 1.00 H new ATOM 371 N ASP A 25 1.553 8.126 -2.794 1.00 1.00 N ATOM 372 CA ASP A 25 0.555 7.869 -3.827 1.00 1.00 C ATOM 373 C ASP A 25 -0.759 7.389 -3.215 1.00 1.00 C ATOM 374 O ASP A 25 -1.835 7.842 -3.604 1.00 1.00 O ATOM 375 CB ASP A 25 1.078 6.813 -4.801 1.00 1.00 C ATOM 376 CG ASP A 25 2.370 7.296 -5.449 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.735 8.438 -5.218 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.976 6.518 -6.168 1.00 1.00 O ATOM 0 H ASP A 25 2.383 7.535 -2.848 1.00 1.00 H new ATOM 0 HA ASP A 25 0.369 8.802 -4.358 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.254 5.876 -4.274 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.330 6.611 -5.568 1.00 1.00 H new ATOM 383 N CYS A 26 -0.667 6.472 -2.258 1.00 1.00 N ATOM 384 CA CYS A 26 -1.860 5.953 -1.601 1.00 1.00 C ATOM 385 C CYS A 26 -2.640 7.089 -0.946 1.00 1.00 C ATOM 386 O CYS A 26 -3.865 7.151 -1.047 1.00 1.00 O ATOM 387 CB CYS A 26 -1.467 4.914 -0.548 1.00 1.00 C ATOM 388 SG CYS A 26 -0.937 3.392 -1.372 1.00 1.00 S ATOM 0 H CYS A 26 0.211 6.076 -1.923 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.494 5.479 -2.350 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.663 5.301 0.078 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.312 4.709 0.110 1.00 1.00 H new ATOM 0 HG CYS A 26 0.345 3.436 -1.582 1.00 1.00 H new ATOM 393 N LYS A 27 -1.923 7.988 -0.282 1.00 1.00 N ATOM 394 CA LYS A 27 -2.560 9.129 0.363 1.00 1.00 C ATOM 395 C LYS A 27 -3.370 9.918 -0.660 1.00 1.00 C ATOM 396 O LYS A 27 -4.493 10.343 -0.387 1.00 1.00 O ATOM 397 CB LYS A 27 -1.495 10.034 0.988 1.00 1.00 C ATOM 398 CG LYS A 27 -1.021 9.428 2.312 1.00 1.00 C ATOM 399 CD LYS A 27 0.338 10.023 2.688 1.00 1.00 C ATOM 400 CE LYS A 27 0.723 9.564 4.097 1.00 1.00 C ATOM 401 NZ LYS A 27 -0.372 9.909 5.047 1.00 1.00 N ATOM 0 H LYS A 27 -0.909 7.950 -0.177 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.227 8.768 1.145 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.653 10.147 0.305 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.903 11.030 1.158 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.749 9.630 3.098 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.943 8.345 2.221 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.096 9.708 1.971 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.294 11.111 2.648 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.901 8.489 4.105 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.652 10.043 4.406 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.583 9.086 5.647 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.075 10.707 5.645 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.224 10.175 4.513 1.00 1.00 H new ATOM 415 N LEU A 28 -2.785 10.109 -1.837 1.00 1.00 N ATOM 416 CA LEU A 28 -3.445 10.847 -2.909 1.00 1.00 C ATOM 417 C LEU A 28 -4.621 10.060 -3.477 1.00 1.00 C ATOM 418 O LEU A 28 -5.682 10.621 -3.747 1.00 1.00 O ATOM 419 CB LEU A 28 -2.448 11.120 -4.038 1.00 1.00 C ATOM 420 CG LEU A 28 -1.308 11.999 -3.517 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.232 12.128 -4.595 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.852 13.390 -3.173 1.00 1.00 C ATOM 0 H LEU A 28 -1.855 9.763 -2.074 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.814 11.784 -2.492 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.050 10.180 -4.420 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.951 11.614 -4.869 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.878 11.545 -2.624 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.580 12.754 -4.225 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.155 11.140 -4.843 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.663 12.583 -5.487 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.041 14.016 -2.802 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.281 13.844 -4.066 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.621 13.300 -2.406 1.00 1.00 H new ATOM 434 N ASP A 29 -4.412 8.765 -3.693 1.00 1.00 N ATOM 435 CA ASP A 29 -5.448 7.922 -4.284 1.00 1.00 C ATOM 436 C ASP A 29 -6.236 7.123 -3.247 1.00 1.00 C ATOM 437 O ASP A 29 -7.463 7.207 -3.196 1.00 1.00 O ATOM 438 CB ASP A 29 -4.803 6.944 -5.267 1.00 1.00 C ATOM 439 CG ASP A 29 -4.226 7.698 -6.458 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.524 8.873 -6.590 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.495 7.089 -7.222 1.00 1.00 O ATOM 0 H ASP A 29 -3.543 8.279 -3.470 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.149 8.589 -4.786 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.015 6.382 -4.767 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.543 6.220 -5.609 1.00 1.00 H new ATOM 446 N LYS A 30 -5.540 6.310 -2.460 1.00 1.00 N ATOM 447 CA LYS A 30 -6.215 5.457 -1.485 1.00 1.00 C ATOM 448 C LYS A 30 -6.474 6.160 -0.155 1.00 1.00 C ATOM 449 O LYS A 30 -7.109 5.593 0.735 1.00 1.00 O ATOM 450 CB LYS A 30 -5.371 4.203 -1.255 1.00 1.00 C ATOM 451 CG LYS A 30 -5.338 3.381 -2.545 1.00 1.00 C ATOM 452 CD LYS A 30 -4.369 2.208 -2.382 1.00 1.00 C ATOM 453 CE LYS A 30 -4.116 1.563 -3.745 1.00 1.00 C ATOM 454 NZ LYS A 30 -3.150 2.394 -4.517 1.00 1.00 N ATOM 0 H LYS A 30 -4.524 6.223 -2.475 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.191 5.198 -1.895 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.359 4.479 -0.959 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -5.791 3.611 -0.442 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.337 3.011 -2.778 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.028 4.009 -3.380 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.430 2.555 -1.952 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.783 1.473 -1.691 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.722 0.555 -3.615 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.053 1.470 -4.295 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.544 2.602 -5.457 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.976 3.285 -4.010 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.255 1.876 -4.624 1.00 1.00 H new ATOM 468 N HIS A 31 -6.003 7.391 -0.025 1.00 1.00 N ATOM 469 CA HIS A 31 -6.214 8.146 1.207 1.00 1.00 C ATOM 470 C HIS A 31 -5.638 7.406 2.414 1.00 1.00 C ATOM 471 O HIS A 31 -6.007 7.688 3.556 1.00 1.00 O ATOM 472 CB HIS A 31 -7.711 8.370 1.417 1.00 1.00 C ATOM 473 CG HIS A 31 -8.332 8.853 0.134 1.00 1.00 C ATOM 474 ND1 HIS A 31 -8.266 10.177 -0.270 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.038 8.199 -0.848 1.00 1.00 C ATOM 476 CE1 HIS A 31 -8.912 10.277 -1.446 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.403 9.101 -1.844 1.00 1.00 N ATOM 0 H HIS A 31 -5.478 7.886 -0.746 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.701 9.103 1.114 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.187 7.443 1.737 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.872 9.101 2.209 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.274 7.145 -0.847 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -9.020 11.197 -2.001 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.931 8.905 -2.694 1.00 1.00 H new ATOM 485 N ALA A 32 -4.730 6.469 2.163 1.00 1.00 N ATOM 486 CA ALA A 32 -4.111 5.716 3.247 1.00 1.00 C ATOM 487 C ALA A 32 -3.271 6.649 4.110 1.00 1.00 C ATOM 488 O ALA A 32 -2.833 7.702 3.647 1.00 1.00 O ATOM 489 CB ALA A 32 -3.228 4.603 2.680 1.00 1.00 C ATOM 0 H ALA A 32 -4.409 6.215 1.229 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.896 5.269 3.857 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.771 4.048 3.499 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.836 3.927 2.078 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.447 5.040 2.058 1.00 1.00 H new ATOM 495 N ARG A 33 -3.050 6.266 5.363 1.00 1.00 N ATOM 496 CA ARG A 33 -2.268 7.101 6.272 1.00 1.00 C ATOM 497 C ARG A 33 -0.772 6.864 6.093 1.00 1.00 C ATOM 498 O ARG A 33 0.023 7.804 6.132 1.00 1.00 O ATOM 499 CB ARG A 33 -2.648 6.800 7.721 1.00 1.00 C ATOM 500 CG ARG A 33 -4.105 7.205 7.959 1.00 1.00 C ATOM 501 CD ARG A 33 -4.399 7.198 9.459 1.00 1.00 C ATOM 502 NE ARG A 33 -5.831 7.340 9.694 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.444 8.505 9.517 1.00 1.00 C ATOM 504 NH1 ARG A 33 -5.763 9.548 9.126 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.727 8.608 9.733 1.00 1.00 N ATOM 0 H ARG A 33 -3.395 5.396 5.769 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.490 8.142 6.037 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.515 5.739 7.930 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.992 7.344 8.401 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.290 8.197 7.546 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.774 6.516 7.444 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.041 6.269 9.902 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.861 8.011 9.946 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.371 6.531 10.000 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.760 9.468 8.956 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.234 10.443 8.990 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.260 7.793 10.038 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.197 9.503 9.597 1.00 1.00 H new ATOM 519 N SER A 34 -0.390 5.603 5.922 1.00 1.00 N ATOM 520 CA SER A 34 1.020 5.261 5.769 1.00 1.00 C ATOM 521 C SER A 34 1.258 4.368 4.551 1.00 1.00 C ATOM 522 O SER A 34 2.399 4.046 4.225 1.00 1.00 O ATOM 523 CB SER A 34 1.502 4.541 7.025 1.00 1.00 C ATOM 524 OG SER A 34 2.144 3.328 6.655 1.00 1.00 O ATOM 0 H SER A 34 -1.029 4.808 5.886 1.00 1.00 H new ATOM 0 HA SER A 34 1.577 6.186 5.621 1.00 1.00 H new ATOM 0 HB2 SER A 34 2.192 5.176 7.580 1.00 1.00 H new ATOM 0 HB3 SER A 34 0.660 4.333 7.685 1.00 1.00 H new ATOM 0 HG SER A 34 1.731 2.580 7.134 1.00 1.00 H new ATOM 530 N GLY A 35 0.182 3.972 3.885 1.00 1.00 N ATOM 531 CA GLY A 35 0.302 3.104 2.717 1.00 1.00 C ATOM 532 C GLY A 35 1.498 2.166 2.855 1.00 1.00 C ATOM 533 O GLY A 35 2.642 2.569 2.642 1.00 1.00 O ATOM 0 H GLY A 35 -0.774 4.233 4.128 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.611 2.520 2.598 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.412 3.711 1.818 1.00 1.00 H new ATOM 537 N GLU A 36 1.226 0.913 3.205 1.00 1.00 N ATOM 538 CA GLU A 36 2.288 -0.075 3.365 1.00 1.00 C ATOM 539 C GLU A 36 2.194 -1.125 2.264 1.00 1.00 C ATOM 540 O GLU A 36 1.152 -1.755 2.081 1.00 1.00 O ATOM 541 CB GLU A 36 2.185 -0.748 4.737 1.00 1.00 C ATOM 542 CG GLU A 36 2.372 0.302 5.835 1.00 1.00 C ATOM 543 CD GLU A 36 3.792 0.856 5.792 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.636 0.222 5.180 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.015 1.906 6.371 1.00 1.00 O ATOM 0 H GLU A 36 0.286 0.559 3.382 1.00 1.00 H new ATOM 0 HA GLU A 36 3.250 0.432 3.293 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.215 -1.233 4.844 1.00 1.00 H new ATOM 0 HB3 GLU A 36 2.943 -1.526 4.830 1.00 1.00 H new ATOM 0 HG2 GLU A 36 1.653 1.111 5.702 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.176 -0.142 6.811 1.00 1.00 H new ATOM 552 N CYS A 37 3.285 -1.302 1.526 1.00 1.00 N ATOM 553 CA CYS A 37 3.311 -2.271 0.434 1.00 1.00 C ATOM 554 C CYS A 37 4.144 -3.499 0.800 1.00 1.00 C ATOM 555 O CYS A 37 5.214 -3.383 1.397 1.00 1.00 O ATOM 556 CB CYS A 37 3.897 -1.619 -0.815 1.00 1.00 C ATOM 557 SG CYS A 37 2.599 -0.711 -1.692 1.00 1.00 S ATOM 0 H CYS A 37 4.158 -0.792 1.662 1.00 1.00 H new ATOM 0 HA CYS A 37 2.287 -2.594 0.244 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.705 -0.942 -0.539 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.327 -2.379 -1.467 1.00 1.00 H new ATOM 0 HG CYS A 37 2.790 0.567 -1.547 1.00 1.00 H new ATOM 562 N PHE A 38 3.643 -4.674 0.425 1.00 1.00 N ATOM 563 CA PHE A 38 4.346 -5.920 0.708 1.00 1.00 C ATOM 564 C PHE A 38 4.467 -6.758 -0.560 1.00 1.00 C ATOM 565 O PHE A 38 3.769 -6.515 -1.544 1.00 1.00 O ATOM 566 CB PHE A 38 3.597 -6.720 1.777 1.00 1.00 C ATOM 567 CG PHE A 38 3.484 -5.896 3.037 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.444 -4.971 3.176 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.419 -6.060 4.064 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.339 -4.206 4.343 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.314 -5.296 5.233 1.00 1.00 C ATOM 572 CZ PHE A 38 3.274 -4.369 5.372 1.00 1.00 C ATOM 0 H PHE A 38 2.759 -4.788 -0.072 1.00 1.00 H new ATOM 0 HA PHE A 38 5.343 -5.676 1.074 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.604 -6.989 1.416 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.124 -7.651 1.985 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.722 -4.847 2.382 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.221 -6.775 3.956 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.537 -3.490 4.450 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.035 -5.422 6.027 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.193 -3.780 6.273 1.00 1.00 H new ATOM 582 N TYR A 39 5.356 -7.744 -0.530 1.00 1.00 N ATOM 583 CA TYR A 39 5.557 -8.613 -1.684 1.00 1.00 C ATOM 584 C TYR A 39 4.706 -9.872 -1.556 1.00 1.00 C ATOM 585 O TYR A 39 4.690 -10.516 -0.507 1.00 1.00 O ATOM 586 CB TYR A 39 7.033 -9.000 -1.798 1.00 1.00 C ATOM 587 CG TYR A 39 7.863 -7.760 -2.029 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.205 -6.937 -0.950 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.290 -7.435 -3.322 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.975 -5.787 -1.165 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.059 -6.285 -3.536 1.00 1.00 C ATOM 592 CZ TYR A 39 9.402 -5.460 -2.458 1.00 1.00 C ATOM 593 OH TYR A 39 10.160 -4.328 -2.669 1.00 1.00 O ATOM 0 H TYR A 39 5.945 -7.961 0.274 1.00 1.00 H new ATOM 0 HA TYR A 39 5.256 -8.072 -2.581 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.359 -9.504 -0.888 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.173 -9.703 -2.620 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.876 -7.188 0.047 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.026 -8.071 -4.154 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.240 -5.152 -0.333 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.388 -6.034 -4.534 1.00 1.00 H new ATOM 0 HH TYR A 39 10.372 -4.250 -3.622 1.00 1.00 H new ATOM 603 N ASP A 40 4.002 -10.217 -2.628 1.00 1.00 N ATOM 604 CA ASP A 40 3.153 -11.402 -2.624 1.00 1.00 C ATOM 605 C ASP A 40 3.814 -12.537 -3.399 1.00 1.00 C ATOM 606 O ASP A 40 4.954 -12.415 -3.844 1.00 1.00 O ATOM 607 CB ASP A 40 1.797 -11.076 -3.252 1.00 1.00 C ATOM 608 CG ASP A 40 1.985 -10.652 -4.705 1.00 1.00 C ATOM 609 OD1 ASP A 40 3.071 -10.848 -5.223 1.00 1.00 O ATOM 610 OD2 ASP A 40 1.039 -10.136 -5.278 1.00 1.00 O ATOM 0 H ASP A 40 4.002 -9.697 -3.505 1.00 1.00 H new ATOM 0 HA ASP A 40 3.008 -11.718 -1.591 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.144 -11.947 -3.200 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.310 -10.278 -2.692 1.00 1.00 H new ATOM 615 N GLU A 41 3.089 -13.641 -3.555 1.00 1.00 N ATOM 616 CA GLU A 41 3.617 -14.792 -4.278 1.00 1.00 C ATOM 617 C GLU A 41 3.782 -14.463 -5.758 1.00 1.00 C ATOM 618 O GLU A 41 4.665 -14.999 -6.429 1.00 1.00 O ATOM 619 CB GLU A 41 2.672 -15.985 -4.123 1.00 1.00 C ATOM 620 CG GLU A 41 2.587 -16.382 -2.648 1.00 1.00 C ATOM 621 CD GLU A 41 3.939 -16.901 -2.169 1.00 1.00 C ATOM 622 OE1 GLU A 41 4.752 -17.241 -3.012 1.00 1.00 O ATOM 623 OE2 GLU A 41 4.141 -16.951 -0.967 1.00 1.00 O ATOM 0 H GLU A 41 2.143 -13.762 -3.194 1.00 1.00 H new ATOM 0 HA GLU A 41 4.592 -15.044 -3.860 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.682 -15.729 -4.499 1.00 1.00 H new ATOM 0 HB3 GLU A 41 3.031 -16.826 -4.717 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.285 -15.523 -2.049 1.00 1.00 H new ATOM 0 HG3 GLU A 41 1.825 -17.149 -2.513 1.00 1.00 H new ATOM 630 N LYS A 42 2.927 -13.578 -6.260 1.00 1.00 N ATOM 631 CA LYS A 42 2.985 -13.183 -7.664 1.00 1.00 C ATOM 632 C LYS A 42 4.089 -12.153 -7.886 1.00 1.00 C ATOM 633 O LYS A 42 4.188 -11.555 -8.957 1.00 1.00 O ATOM 634 CB LYS A 42 1.644 -12.589 -8.097 1.00 1.00 C ATOM 635 CG LYS A 42 0.521 -13.581 -7.790 1.00 1.00 C ATOM 636 CD LYS A 42 -0.806 -13.024 -8.312 1.00 1.00 C ATOM 637 CE LYS A 42 -1.952 -13.931 -7.859 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.062 -13.889 -6.374 1.00 1.00 N ATOM 0 H LYS A 42 2.190 -13.123 -5.721 1.00 1.00 H new ATOM 0 HA LYS A 42 3.201 -14.069 -8.260 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.466 -11.649 -7.575 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.662 -12.363 -9.163 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.733 -14.543 -8.257 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.458 -13.755 -6.716 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -0.960 -12.011 -7.939 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -0.784 -12.963 -9.400 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.888 -13.606 -8.313 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -1.774 -14.953 -8.192 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.029 -14.145 -6.090 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -1.389 -14.563 -5.957 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -1.845 -12.930 -6.037 1.00 1.00 H new ATOM 652 N ARG A 43 4.913 -11.947 -6.864 1.00 1.00 N ATOM 653 CA ARG A 43 6.000 -10.978 -6.953 1.00 1.00 C ATOM 654 C ARG A 43 5.443 -9.578 -7.187 1.00 1.00 C ATOM 655 O ARG A 43 6.168 -8.670 -7.596 1.00 1.00 O ATOM 656 CB ARG A 43 6.949 -11.355 -8.094 1.00 1.00 C ATOM 657 CG ARG A 43 7.222 -12.859 -8.052 1.00 1.00 C ATOM 658 CD ARG A 43 7.736 -13.249 -6.664 1.00 1.00 C ATOM 659 NE ARG A 43 8.558 -12.178 -6.112 1.00 1.00 N ATOM 660 CZ ARG A 43 9.544 -12.439 -5.258 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.792 -13.670 -4.905 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.264 -11.464 -4.777 1.00 1.00 N ATOM 0 H ARG A 43 4.850 -12.434 -5.970 1.00 1.00 H new ATOM 0 HA ARG A 43 6.551 -10.987 -6.012 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.509 -11.081 -9.053 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.884 -10.802 -8.002 1.00 1.00 H new ATOM 0 HG2 ARG A 43 6.310 -13.411 -8.282 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.957 -13.127 -8.811 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.895 -13.451 -6.000 1.00 1.00 H new ATOM 0 HD3 ARG A 43 8.319 -14.168 -6.729 1.00 1.00 H new ATOM 0 HE ARG A 43 8.374 -11.213 -6.385 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.230 -14.432 -5.284 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.548 -13.870 -4.250 1.00 1.00 H new ATOM 0 HH21 ARG A 43 10.071 -10.502 -5.056 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.020 -11.663 -4.122 1.00 1.00 H new ATOM 676 N ASN A 44 4.151 -9.411 -6.923 1.00 1.00 N ATOM 677 CA ASN A 44 3.506 -8.116 -7.095 1.00 1.00 C ATOM 678 C ASN A 44 3.479 -7.360 -5.771 1.00 1.00 C ATOM 679 O ASN A 44 3.440 -7.967 -4.702 1.00 1.00 O ATOM 680 CB ASN A 44 2.075 -8.306 -7.608 1.00 1.00 C ATOM 681 CG ASN A 44 1.882 -7.538 -8.912 1.00 1.00 C ATOM 682 OD1 ASN A 44 2.767 -7.535 -9.768 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.773 -6.882 -9.115 1.00 1.00 N ATOM 0 H ASN A 44 3.534 -10.152 -6.591 1.00 1.00 H new ATOM 0 HA ASN A 44 4.075 -7.538 -7.823 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.875 -9.366 -7.767 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.363 -7.956 -6.861 1.00 1.00 H new ATOM 0 HD21 ASN A 44 0.638 -6.365 -9.984 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.041 -6.886 -8.405 1.00 1.00 H new ATOM 690 N LEU A 45 3.505 -6.034 -5.850 1.00 1.00 N ATOM 691 CA LEU A 45 3.488 -5.207 -4.649 1.00 1.00 C ATOM 692 C LEU A 45 2.055 -4.959 -4.185 1.00 1.00 C ATOM 693 O LEU A 45 1.333 -4.152 -4.772 1.00 1.00 O ATOM 694 CB LEU A 45 4.178 -3.871 -4.927 1.00 1.00 C ATOM 695 CG LEU A 45 5.527 -4.123 -5.602 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.179 -2.787 -5.959 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.440 -4.894 -4.645 1.00 1.00 C ATOM 0 H LEU A 45 3.538 -5.512 -6.726 1.00 1.00 H new ATOM 0 HA LEU A 45 4.023 -5.735 -3.860 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.550 -3.251 -5.567 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.322 -3.324 -3.996 1.00 1.00 H new ATOM 0 HG LEU A 45 5.374 -4.706 -6.510 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.140 -2.968 -6.440 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.531 -2.236 -6.640 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.332 -2.203 -5.052 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.402 -5.074 -5.125 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.592 -4.310 -3.737 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.978 -5.848 -4.390 1.00 1.00 H new ATOM 709 N GLN A 46 1.650 -5.658 -3.129 1.00 1.00 N ATOM 710 CA GLN A 46 0.300 -5.511 -2.599 1.00 1.00 C ATOM 711 C GLN A 46 0.190 -4.248 -1.751 1.00 1.00 C ATOM 712 O GLN A 46 0.795 -4.149 -0.684 1.00 1.00 O ATOM 713 CB GLN A 46 -0.063 -6.734 -1.752 1.00 1.00 C ATOM 714 CG GLN A 46 -0.261 -7.945 -2.666 1.00 1.00 C ATOM 715 CD GLN A 46 -1.511 -7.756 -3.519 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.578 -7.434 -2.995 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.443 -7.940 -4.809 1.00 1.00 N ATOM 0 H GLN A 46 2.233 -6.327 -2.627 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.393 -5.431 -3.436 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.727 -6.936 -1.028 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -0.973 -6.540 -1.185 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.611 -8.073 -3.307 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.353 -8.851 -2.068 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.558 -8.207 -5.240 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.275 -7.817 -5.386 1.00 1.00 H new ATOM 726 N CYS A 47 -0.588 -3.284 -2.235 1.00 1.00 N ATOM 727 CA CYS A 47 -0.773 -2.028 -1.515 1.00 1.00 C ATOM 728 C CYS A 47 -1.768 -2.202 -0.370 1.00 1.00 C ATOM 729 O CYS A 47 -2.978 -2.265 -0.591 1.00 1.00 O ATOM 730 CB CYS A 47 -1.280 -0.949 -2.473 1.00 1.00 C ATOM 731 SG CYS A 47 -0.337 -1.022 -4.016 1.00 1.00 S ATOM 0 H CYS A 47 -1.097 -3.347 -3.117 1.00 1.00 H new ATOM 0 HA CYS A 47 0.189 -1.726 -1.100 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.341 -1.096 -2.675 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.176 0.036 -2.017 1.00 1.00 H new ATOM 0 HG CYS A 47 0.933 -0.942 -3.752 1.00 1.00 H new ATOM 736 N ILE A 48 -1.251 -2.275 0.852 1.00 1.00 N ATOM 737 CA ILE A 48 -2.105 -2.437 2.023 1.00 1.00 C ATOM 738 C ILE A 48 -2.221 -1.123 2.788 1.00 1.00 C ATOM 739 O ILE A 48 -1.312 -0.743 3.527 1.00 1.00 O ATOM 740 CB ILE A 48 -1.534 -3.516 2.945 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.274 -4.791 2.139 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.537 -3.816 4.060 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.743 -5.883 3.070 1.00 1.00 C ATOM 0 H ILE A 48 -0.253 -2.225 1.057 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.097 -2.737 1.684 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.599 -3.164 3.381 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.194 -5.124 1.658 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.553 -4.592 1.346 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.131 -4.585 4.717 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.724 -2.909 4.635 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.472 -4.168 3.624 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.558 -6.791 2.497 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.187 -5.548 3.530 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.479 -6.088 3.847 1.00 1.00 H new ATOM 755 N CYS A 49 -3.343 -0.435 2.608 1.00 1.00 N ATOM 756 CA CYS A 49 -3.568 0.834 3.295 1.00 1.00 C ATOM 757 C CYS A 49 -3.785 0.603 4.788 1.00 1.00 C ATOM 758 O CYS A 49 -4.620 -0.210 5.187 1.00 1.00 O ATOM 759 CB CYS A 49 -4.791 1.535 2.705 1.00 1.00 C ATOM 760 SG CYS A 49 -4.548 1.785 0.929 1.00 1.00 S ATOM 0 H CYS A 49 -4.105 -0.730 1.998 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.687 1.461 3.159 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.685 0.937 2.879 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.947 2.494 3.200 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.563 1.297 0.279 1.00 1.00 H new ATOM 765 N ASP A 50 -3.022 1.320 5.609 1.00 1.00 N ATOM 766 CA ASP A 50 -3.126 1.171 7.059 1.00 1.00 C ATOM 767 C ASP A 50 -3.707 2.425 7.699 1.00 1.00 C ATOM 768 O ASP A 50 -3.436 3.541 7.258 1.00 1.00 O ATOM 769 CB ASP A 50 -1.745 0.913 7.659 1.00 1.00 C ATOM 770 CG ASP A 50 -0.905 2.183 7.568 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.467 3.255 7.728 1.00 1.00 O ATOM 772 OD2 ASP A 50 0.290 2.067 7.347 1.00 1.00 O ATOM 0 H ASP A 50 -2.331 2.004 5.300 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.788 0.328 7.259 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -1.841 0.602 8.699 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.252 0.099 7.127 1.00 1.00 H new ATOM 777 N TYR A 51 -4.494 2.237 8.755 1.00 1.00 N ATOM 778 CA TYR A 51 -5.067 3.370 9.475 1.00 1.00 C ATOM 779 C TYR A 51 -4.464 3.466 10.870 1.00 1.00 C ATOM 780 O TYR A 51 -4.934 2.817 11.802 1.00 1.00 O ATOM 781 CB TYR A 51 -6.587 3.226 9.600 1.00 1.00 C ATOM 782 CG TYR A 51 -7.226 3.333 8.240 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.019 2.330 7.289 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.033 4.435 7.929 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.616 2.426 6.027 1.00 1.00 C ATOM 786 CE2 TYR A 51 -8.631 4.533 6.667 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.423 3.527 5.717 1.00 1.00 C ATOM 788 OH TYR A 51 -9.012 3.621 4.472 1.00 1.00 O ATOM 0 H TYR A 51 -4.747 1.322 9.128 1.00 1.00 H new ATOM 0 HA TYR A 51 -4.839 4.274 8.910 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -6.834 2.266 10.053 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -6.981 4.000 10.259 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.398 1.480 7.528 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.194 5.210 8.664 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.454 1.651 5.292 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.252 5.384 6.427 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.540 4.445 4.421 1.00 1.00 H new ATOM 798 N CYS A 52 -3.425 4.280 11.008 1.00 1.00 N ATOM 799 CA CYS A 52 -2.786 4.473 12.305 1.00 1.00 C ATOM 800 C CYS A 52 -1.985 3.243 12.729 1.00 1.00 C ATOM 801 O CYS A 52 -0.756 3.283 12.789 1.00 1.00 O ATOM 802 CB CYS A 52 -3.853 4.774 13.356 1.00 1.00 C ATOM 803 SG CYS A 52 -5.168 5.767 12.607 1.00 1.00 S ATOM 0 H CYS A 52 -3.009 4.814 10.245 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.094 5.310 12.219 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -4.263 3.845 13.751 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -3.411 5.309 14.196 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.079 6.023 13.498 1.00 1.00 H new ATOM 808 N GLU A 53 -2.687 2.157 13.041 1.00 1.00 N ATOM 809 CA GLU A 53 -2.024 0.931 13.479 1.00 1.00 C ATOM 810 C GLU A 53 -1.376 0.211 12.300 1.00 1.00 C ATOM 811 O GLU A 53 -2.065 -0.268 11.399 1.00 1.00 O ATOM 812 CB GLU A 53 -3.034 0.003 14.156 1.00 1.00 C ATOM 813 CG GLU A 53 -3.589 0.681 15.410 1.00 1.00 C ATOM 814 CD GLU A 53 -2.482 0.849 16.445 1.00 1.00 C ATOM 815 OE1 GLU A 53 -1.471 0.182 16.315 1.00 1.00 O ATOM 816 OE2 GLU A 53 -2.665 1.645 17.353 1.00 1.00 O ATOM 0 H GLU A 53 -3.705 2.100 13.000 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.244 1.202 14.191 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.846 -0.233 13.468 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.557 -0.940 14.421 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.008 1.654 15.152 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -4.401 0.085 15.827 1.00 1.00 H new