USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0489) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 30:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00615 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0.013 X(o=0.013,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.32 K(o=-0.32,f=-1.4) USER MOD Single : A 23 ASN : amide:sc= -1.28 K(o=-1.3,f=-3.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -154:sc=-0.00272 (180deg=-0.502) USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.6) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 34 SER OG : rot -52:sc= 0.322 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.111 K(o=-0.11,f=-2!) USER MOD Single : A 46 GLN : amide:sc= -0.77 K(o=-0.77,f=-2.8!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -10.789 5.962 2.861 1.00 62.31 N ATOM 24 CA LYS A 4 -9.879 6.603 1.919 1.00 54.31 C ATOM 25 C LYS A 4 -8.770 5.646 1.495 1.00 73.11 C ATOM 26 O LYS A 4 -8.360 4.777 2.264 1.00 14.12 O ATOM 27 CB LYS A 4 -9.271 7.862 2.543 1.00 72.21 C ATOM 28 CG LYS A 4 -8.834 7.674 3.986 1.00 40.44 C ATOM 29 CD LYS A 4 -8.112 8.903 4.512 1.00 3.05 C ATOM 30 CE LYS A 4 -9.010 10.130 4.488 1.00 3.22 C ATOM 31 NZ LYS A 4 -8.402 11.277 5.220 1.00 41.14 N ATOM 0 HA LYS A 4 -10.450 6.882 1.034 1.00 54.31 H new ATOM 0 HB2 LYS A 4 -8.412 8.173 1.949 1.00 72.21 H new ATOM 0 HB3 LYS A 4 -10.001 8.670 2.495 1.00 72.21 H new ATOM 0 HG2 LYS A 4 -9.705 7.468 4.608 1.00 40.44 H new ATOM 0 HG3 LYS A 4 -8.179 6.806 4.059 1.00 40.44 H new ATOM 0 HD2 LYS A 4 -7.773 8.719 5.532 1.00 3.05 H new ATOM 0 HD3 LYS A 4 -7.223 9.090 3.910 1.00 3.05 H new ATOM 0 HE2 LYS A 4 -9.202 10.419 3.455 1.00 3.22 H new ATOM 0 HE3 LYS A 4 -9.973 9.884 4.934 1.00 3.22 H new ATOM 0 HZ1 LYS A 4 -9.045 12.094 5.181 1.00 41.14 H new ATOM 0 HZ2 LYS A 4 -8.242 11.010 6.212 1.00 41.14 H new ATOM 0 HZ3 LYS A 4 -7.495 11.529 4.779 1.00 41.14 H new ATOM 45 N ARG A 5 -8.290 5.812 0.266 1.00 1.44 N ATOM 46 CA ARG A 5 -7.228 4.963 -0.258 1.00 42.04 C ATOM 47 C ARG A 5 -6.316 5.749 -1.197 1.00 15.15 C ATOM 48 O ARG A 5 -6.771 6.626 -1.932 1.00 23.42 O ATOM 49 CB ARG A 5 -7.824 3.763 -0.998 1.00 25.43 C ATOM 50 CG ARG A 5 -8.829 4.147 -2.071 1.00 40.14 C ATOM 51 CD ARG A 5 -8.137 4.517 -3.374 1.00 44.33 C ATOM 52 NE ARG A 5 -8.794 3.918 -4.533 1.00 15.04 N ATOM 53 CZ ARG A 5 -8.347 4.042 -5.777 1.00 31.31 C ATOM 54 NH1 ARG A 5 -7.247 4.739 -6.023 1.00 51.35 N ATOM 55 NH2 ARG A 5 -9.000 3.466 -6.779 1.00 12.33 N ATOM 0 H ARG A 5 -8.620 6.526 -0.384 1.00 1.44 H new ATOM 0 HA ARG A 5 -6.635 4.606 0.584 1.00 42.04 H new ATOM 0 HB2 ARG A 5 -7.017 3.192 -1.456 1.00 25.43 H new ATOM 0 HB3 ARG A 5 -8.309 3.106 -0.276 1.00 25.43 H new ATOM 0 HG2 ARG A 5 -9.514 3.317 -2.244 1.00 40.14 H new ATOM 0 HG3 ARG A 5 -9.429 4.988 -1.725 1.00 40.14 H new ATOM 0 HD2 ARG A 5 -8.127 5.601 -3.484 1.00 44.33 H new ATOM 0 HD3 ARG A 5 -7.098 4.190 -3.338 1.00 44.33 H new ATOM 0 HE ARG A 5 -9.643 3.374 -4.378 1.00 15.04 H new ATOM 0 HH11 ARG A 5 -6.742 5.182 -5.256 1.00 51.35 H new ATOM 0 HH12 ARG A 5 -6.906 4.833 -6.980 1.00 51.35 H new ATOM 0 HH21 ARG A 5 -9.846 2.927 -6.594 1.00 12.33 H new ATOM 0 HH22 ARG A 5 -8.656 3.562 -7.734 1.00 12.33 H new ATOM 69 N LYS A 6 -5.027 5.431 -1.164 1.00 24.42 N ATOM 70 CA LYS A 6 -4.050 6.106 -2.010 1.00 73.22 C ATOM 71 C LYS A 6 -2.801 5.249 -2.191 1.00 21.45 C ATOM 72 O LYS A 6 -2.461 4.441 -1.325 1.00 44.23 O ATOM 73 CB LYS A 6 -3.670 7.460 -1.405 1.00 60.24 C ATOM 74 CG LYS A 6 -2.710 8.263 -2.267 1.00 61.50 C ATOM 75 CD LYS A 6 -2.826 9.752 -1.991 1.00 52.40 C ATOM 76 CE LYS A 6 -1.605 10.508 -2.491 1.00 42.15 C ATOM 77 NZ LYS A 6 -0.427 10.309 -1.603 1.00 5.15 N ATOM 0 H LYS A 6 -4.634 4.709 -0.560 1.00 24.42 H new ATOM 0 HA LYS A 6 -4.503 6.266 -2.988 1.00 73.22 H new ATOM 0 HB2 LYS A 6 -4.576 8.044 -1.244 1.00 60.24 H new ATOM 0 HB3 LYS A 6 -3.218 7.297 -0.427 1.00 60.24 H new ATOM 0 HG2 LYS A 6 -1.688 7.935 -2.077 1.00 61.50 H new ATOM 0 HG3 LYS A 6 -2.916 8.070 -3.320 1.00 61.50 H new ATOM 0 HD2 LYS A 6 -3.721 10.144 -2.474 1.00 52.40 H new ATOM 0 HD3 LYS A 6 -2.944 9.917 -0.920 1.00 52.40 H new ATOM 0 HE2 LYS A 6 -1.360 10.175 -3.500 1.00 42.15 H new ATOM 0 HE3 LYS A 6 -1.837 11.571 -2.554 1.00 42.15 H new ATOM 0 HZ1 LYS A 6 0.330 10.967 -1.877 1.00 5.15 H new ATOM 0 HZ2 LYS A 6 -0.702 10.489 -0.616 1.00 5.15 H new ATOM 0 HZ3 LYS A 6 -0.085 9.331 -1.694 1.00 5.15 H new ATOM 91 N VAL A 7 -2.121 5.431 -3.317 1.00 52.44 N ATOM 92 CA VAL A 7 -0.908 4.676 -3.609 1.00 55.50 C ATOM 93 C VAL A 7 0.336 5.526 -3.379 1.00 41.22 C ATOM 94 O VAL A 7 0.361 6.713 -3.709 1.00 71.10 O ATOM 95 CB VAL A 7 -0.904 4.161 -5.061 1.00 22.11 C ATOM 96 CG1 VAL A 7 -1.080 5.313 -6.038 1.00 22.01 C ATOM 97 CG2 VAL A 7 0.381 3.397 -5.350 1.00 14.13 C ATOM 0 H VAL A 7 -2.389 6.095 -4.043 1.00 52.44 H new ATOM 0 HA VAL A 7 -0.893 3.824 -2.929 1.00 55.50 H new ATOM 0 HB VAL A 7 -1.744 3.478 -5.189 1.00 22.11 H new ATOM 0 HG11 VAL A 7 -1.075 4.929 -7.058 1.00 22.01 H new ATOM 0 HG12 VAL A 7 -2.029 5.813 -5.844 1.00 22.01 H new ATOM 0 HG13 VAL A 7 -0.263 6.024 -5.913 1.00 22.01 H new ATOM 0 HG21 VAL A 7 0.368 3.040 -6.380 1.00 14.13 H new ATOM 0 HG22 VAL A 7 1.237 4.056 -5.205 1.00 14.13 H new ATOM 0 HG23 VAL A 7 0.459 2.547 -4.672 1.00 14.13 H new ATOM 107 N TYR A 8 1.370 4.912 -2.814 1.00 13.12 N ATOM 108 CA TYR A 8 2.618 5.613 -2.537 1.00 62.13 C ATOM 109 C TYR A 8 3.752 5.062 -3.396 1.00 61.42 C ATOM 110 O TYR A 8 4.440 4.119 -3.005 1.00 32.11 O ATOM 111 CB TYR A 8 2.979 5.491 -1.056 1.00 21.30 C ATOM 112 CG TYR A 8 3.266 6.819 -0.392 1.00 65.40 C ATOM 113 CD1 TYR A 8 4.204 7.695 -0.925 1.00 3.42 C ATOM 114 CD2 TYR A 8 2.601 7.196 0.768 1.00 62.22 C ATOM 115 CE1 TYR A 8 4.471 8.909 -0.321 1.00 53.04 C ATOM 116 CE2 TYR A 8 2.861 8.409 1.377 1.00 1.01 C ATOM 117 CZ TYR A 8 3.797 9.261 0.829 1.00 73.00 C ATOM 118 OH TYR A 8 4.058 10.469 1.434 1.00 65.32 O ATOM 0 H TYR A 8 1.368 3.930 -2.539 1.00 13.12 H new ATOM 0 HA TYR A 8 2.477 6.665 -2.783 1.00 62.13 H new ATOM 0 HB2 TYR A 8 2.160 5.001 -0.530 1.00 21.30 H new ATOM 0 HB3 TYR A 8 3.853 4.847 -0.955 1.00 21.30 H new ATOM 0 HD1 TYR A 8 4.733 7.423 -1.826 1.00 3.42 H new ATOM 0 HD2 TYR A 8 1.869 6.530 1.201 1.00 62.22 H new ATOM 0 HE1 TYR A 8 5.204 9.578 -0.747 1.00 53.04 H new ATOM 0 HE2 TYR A 8 2.334 8.688 2.277 1.00 1.01 H new ATOM 0 HH TYR A 8 3.498 10.563 2.233 1.00 65.32 H new ATOM 128 N GLU A 9 3.943 5.659 -4.569 1.00 54.02 N ATOM 129 CA GLU A 9 4.994 5.229 -5.483 1.00 31.21 C ATOM 130 C GLU A 9 6.372 5.561 -4.922 1.00 44.22 C ATOM 131 O GLU A 9 7.389 5.072 -5.414 1.00 21.43 O ATOM 132 CB GLU A 9 4.814 5.892 -6.850 1.00 73.42 C ATOM 133 CG GLU A 9 4.957 7.403 -6.817 1.00 41.42 C ATOM 134 CD GLU A 9 4.547 8.057 -8.123 1.00 70.32 C ATOM 135 OE1 GLU A 9 4.070 7.334 -9.023 1.00 15.52 O ATOM 136 OE2 GLU A 9 4.704 9.290 -8.244 1.00 33.40 O ATOM 0 H GLU A 9 3.383 6.442 -4.908 1.00 54.02 H new ATOM 0 HA GLU A 9 4.919 4.148 -5.599 1.00 31.21 H new ATOM 0 HB2 GLU A 9 5.548 5.481 -7.543 1.00 73.42 H new ATOM 0 HB3 GLU A 9 3.829 5.637 -7.241 1.00 73.42 H new ATOM 0 HG2 GLU A 9 4.348 7.804 -6.007 1.00 41.42 H new ATOM 0 HG3 GLU A 9 5.992 7.661 -6.595 1.00 41.42 H new ATOM 143 N ASN A 10 6.399 6.398 -3.889 1.00 22.10 N ATOM 144 CA ASN A 10 7.653 6.798 -3.261 1.00 70.31 C ATOM 145 C ASN A 10 8.327 5.607 -2.584 1.00 52.45 C ATOM 146 O ASN A 10 9.527 5.633 -2.311 1.00 52.54 O ATOM 147 CB ASN A 10 7.404 7.907 -2.237 1.00 55.01 C ATOM 148 CG ASN A 10 8.668 8.667 -1.888 1.00 23.44 C ATOM 149 OD1 ASN A 10 9.148 9.489 -2.669 1.00 22.01 O ATOM 150 ND2 ASN A 10 9.217 8.393 -0.709 1.00 75.01 N ATOM 0 H ASN A 10 5.567 6.812 -3.469 1.00 22.10 H new ATOM 0 HA ASN A 10 8.316 7.174 -4.040 1.00 70.31 H new ATOM 0 HB2 ASN A 10 6.663 8.602 -2.632 1.00 55.01 H new ATOM 0 HB3 ASN A 10 6.983 7.473 -1.330 1.00 55.01 H new ATOM 0 HD21 ASN A 10 10.070 8.872 -0.420 1.00 75.01 H new ATOM 0 HD22 ASN A 10 8.785 7.704 -0.093 1.00 75.01 H new ATOM 157 N TYR A 11 7.546 4.566 -2.319 1.00 53.12 N ATOM 158 CA TYR A 11 8.066 3.367 -1.673 1.00 61.03 C ATOM 159 C TYR A 11 8.612 2.385 -2.705 1.00 75.55 C ATOM 160 O TYR A 11 8.210 2.380 -3.869 1.00 40.53 O ATOM 161 CB TYR A 11 6.971 2.694 -0.842 1.00 64.13 C ATOM 162 CG TYR A 11 7.172 2.834 0.650 1.00 53.32 C ATOM 163 CD1 TYR A 11 7.567 4.045 1.207 1.00 64.30 C ATOM 164 CD2 TYR A 11 6.965 1.758 1.503 1.00 73.43 C ATOM 165 CE1 TYR A 11 7.752 4.177 2.570 1.00 62.15 C ATOM 166 CE2 TYR A 11 7.146 1.881 2.867 1.00 73.02 C ATOM 167 CZ TYR A 11 7.539 3.092 3.395 1.00 25.12 C ATOM 168 OH TYR A 11 7.722 3.221 4.753 1.00 22.23 O ATOM 0 H TYR A 11 6.551 4.528 -2.541 1.00 53.12 H new ATOM 0 HA TYR A 11 8.882 3.665 -1.014 1.00 61.03 H new ATOM 0 HB2 TYR A 11 6.006 3.123 -1.112 1.00 64.13 H new ATOM 0 HB3 TYR A 11 6.932 1.635 -1.097 1.00 64.13 H new ATOM 0 HD1 TYR A 11 7.732 4.897 0.564 1.00 64.30 H new ATOM 0 HD2 TYR A 11 6.657 0.808 1.093 1.00 73.43 H new ATOM 0 HE1 TYR A 11 8.062 5.124 2.987 1.00 62.15 H new ATOM 0 HE2 TYR A 11 6.981 1.033 3.516 1.00 73.02 H new ATOM 0 HH TYR A 11 7.527 4.143 5.023 1.00 22.23 H new ATOM 178 N PRO A 12 9.550 1.531 -2.270 1.00 74.12 N ATOM 179 CA PRO A 12 10.171 0.527 -3.139 1.00 60.43 C ATOM 180 C PRO A 12 9.201 -0.584 -3.527 1.00 41.51 C ATOM 181 O PRO A 12 8.429 -1.066 -2.698 1.00 24.50 O ATOM 182 CB PRO A 12 11.307 -0.032 -2.279 1.00 41.20 C ATOM 183 CG PRO A 12 10.870 0.203 -0.874 1.00 61.22 C ATOM 184 CD PRO A 12 10.076 1.480 -0.895 1.00 71.24 C ATOM 0 HA PRO A 12 10.504 0.956 -4.084 1.00 60.43 H new ATOM 0 HB2 PRO A 12 11.464 -1.093 -2.472 1.00 41.20 H new ATOM 0 HB3 PRO A 12 12.249 0.474 -2.490 1.00 41.20 H new ATOM 0 HG2 PRO A 12 10.265 -0.627 -0.510 1.00 61.22 H new ATOM 0 HG3 PRO A 12 11.728 0.288 -0.207 1.00 61.22 H new ATOM 0 HD2 PRO A 12 9.273 1.466 -0.158 1.00 71.24 H new ATOM 0 HD3 PRO A 12 10.700 2.345 -0.671 1.00 71.24 H new ATOM 192 N VAL A 13 9.245 -0.985 -4.794 1.00 20.20 N ATOM 193 CA VAL A 13 8.371 -2.041 -5.292 1.00 41.42 C ATOM 194 C VAL A 13 8.743 -3.391 -4.692 1.00 32.23 C ATOM 195 O VAL A 13 7.891 -4.265 -4.525 1.00 51.41 O ATOM 196 CB VAL A 13 8.429 -2.139 -6.828 1.00 21.54 C ATOM 197 CG1 VAL A 13 9.783 -2.668 -7.278 1.00 11.24 C ATOM 198 CG2 VAL A 13 7.304 -3.022 -7.347 1.00 42.12 C ATOM 0 H VAL A 13 9.876 -0.595 -5.494 1.00 20.20 H new ATOM 0 HA VAL A 13 7.356 -1.781 -4.990 1.00 41.42 H new ATOM 0 HB VAL A 13 8.299 -1.140 -7.244 1.00 21.54 H new ATOM 0 HG11 VAL A 13 9.806 -2.731 -8.366 1.00 11.24 H new ATOM 0 HG12 VAL A 13 10.569 -1.994 -6.937 1.00 11.24 H new ATOM 0 HG13 VAL A 13 9.946 -3.659 -6.854 1.00 11.24 H new ATOM 0 HG21 VAL A 13 7.359 -3.081 -8.434 1.00 42.12 H new ATOM 0 HG22 VAL A 13 7.402 -4.022 -6.924 1.00 42.12 H new ATOM 0 HG23 VAL A 13 6.344 -2.597 -7.055 1.00 42.12 H new ATOM 208 N SER A 14 10.022 -3.557 -4.368 1.00 41.24 N ATOM 209 CA SER A 14 10.509 -4.804 -3.789 1.00 51.40 C ATOM 210 C SER A 14 9.710 -5.172 -2.542 1.00 74.13 C ATOM 211 O SER A 14 9.565 -6.348 -2.208 1.00 64.12 O ATOM 212 CB SER A 14 11.993 -4.683 -3.439 1.00 42.33 C ATOM 213 OG SER A 14 12.707 -4.019 -4.468 1.00 71.45 O ATOM 0 H SER A 14 10.739 -2.844 -4.497 1.00 41.24 H new ATOM 0 HA SER A 14 10.380 -5.594 -4.529 1.00 51.40 H new ATOM 0 HB2 SER A 14 12.106 -4.136 -2.503 1.00 42.33 H new ATOM 0 HB3 SER A 14 12.415 -5.676 -3.281 1.00 42.33 H new ATOM 0 HG SER A 14 13.653 -3.953 -4.220 1.00 71.45 H new ATOM 219 N LYS A 15 9.192 -4.158 -1.858 1.00 51.33 N ATOM 220 CA LYS A 15 8.405 -4.372 -0.649 1.00 65.32 C ATOM 221 C LYS A 15 7.068 -5.027 -0.979 1.00 14.34 C ATOM 222 O LYS A 15 6.512 -5.768 -0.168 1.00 33.32 O ATOM 223 CB LYS A 15 8.171 -3.044 0.073 1.00 10.40 C ATOM 224 CG LYS A 15 9.129 -2.800 1.226 1.00 30.44 C ATOM 225 CD LYS A 15 10.578 -2.888 0.776 1.00 14.24 C ATOM 226 CE LYS A 15 11.448 -1.870 1.496 1.00 33.04 C ATOM 227 NZ LYS A 15 11.919 -2.377 2.816 1.00 42.33 N ATOM 0 H LYS A 15 9.303 -3.179 -2.120 1.00 51.33 H new ATOM 0 HA LYS A 15 8.964 -5.040 0.006 1.00 65.32 H new ATOM 0 HB2 LYS A 15 8.265 -2.229 -0.645 1.00 10.40 H new ATOM 0 HB3 LYS A 15 7.149 -3.021 0.450 1.00 10.40 H new ATOM 0 HG2 LYS A 15 8.940 -1.816 1.655 1.00 30.44 H new ATOM 0 HG3 LYS A 15 8.946 -3.532 2.013 1.00 30.44 H new ATOM 0 HD2 LYS A 15 10.958 -3.892 0.965 1.00 14.24 H new ATOM 0 HD3 LYS A 15 10.637 -2.722 -0.300 1.00 14.24 H new ATOM 0 HE2 LYS A 15 12.308 -1.623 0.874 1.00 33.04 H new ATOM 0 HE3 LYS A 15 10.884 -0.948 1.641 1.00 33.04 H new ATOM 0 HZ1 LYS A 15 12.509 -1.654 3.275 1.00 42.33 H new ATOM 0 HZ2 LYS A 15 11.099 -2.589 3.419 1.00 42.33 H new ATOM 0 HZ3 LYS A 15 12.479 -3.242 2.676 1.00 42.33 H new ATOM 241 N CYS A 16 6.557 -4.749 -2.173 1.00 64.53 N ATOM 242 CA CYS A 16 5.286 -5.313 -2.611 1.00 54.03 C ATOM 243 C CYS A 16 5.285 -6.832 -2.467 1.00 12.41 C ATOM 244 O CYS A 16 4.241 -7.442 -2.235 1.00 51.33 O ATOM 245 CB CYS A 16 5.007 -4.927 -4.065 1.00 41.13 C ATOM 246 SG CYS A 16 3.481 -5.652 -4.747 1.00 3.40 S ATOM 0 H CYS A 16 7.004 -4.136 -2.855 1.00 64.53 H new ATOM 0 HA CYS A 16 4.499 -4.906 -1.976 1.00 54.03 H new ATOM 0 HB2 CYS A 16 4.944 -3.841 -4.136 1.00 41.13 H new ATOM 0 HB3 CYS A 16 5.851 -5.238 -4.681 1.00 41.13 H new ATOM 251 N GLN A 17 6.461 -7.435 -2.605 1.00 55.14 N ATOM 252 CA GLN A 17 6.596 -8.882 -2.492 1.00 15.45 C ATOM 253 C GLN A 17 6.098 -9.369 -1.135 1.00 71.20 C ATOM 254 O GLN A 17 5.720 -10.531 -0.982 1.00 31.32 O ATOM 255 CB GLN A 17 8.054 -9.297 -2.692 1.00 74.45 C ATOM 256 CG GLN A 17 8.667 -8.765 -3.978 1.00 33.45 C ATOM 257 CD GLN A 17 10.026 -9.369 -4.270 1.00 32.14 C ATOM 258 OE1 GLN A 17 10.126 -10.470 -4.814 1.00 52.12 O ATOM 259 NE2 GLN A 17 11.083 -8.651 -3.908 1.00 40.14 N ATOM 0 H GLN A 17 7.334 -6.944 -2.795 1.00 55.14 H new ATOM 0 HA GLN A 17 5.986 -9.341 -3.270 1.00 15.45 H new ATOM 0 HB2 GLN A 17 8.643 -8.944 -1.845 1.00 74.45 H new ATOM 0 HB3 GLN A 17 8.117 -10.385 -2.692 1.00 74.45 H new ATOM 0 HG2 GLN A 17 7.995 -8.974 -4.810 1.00 33.45 H new ATOM 0 HG3 GLN A 17 8.762 -7.681 -3.909 1.00 33.45 H new ATOM 0 HE21 GLN A 17 10.954 -7.744 -3.460 1.00 40.14 H new ATOM 0 HE22 GLN A 17 12.024 -9.007 -4.078 1.00 40.14 H new ATOM 268 N LEU A 18 6.099 -8.474 -0.153 1.00 64.53 N ATOM 269 CA LEU A 18 5.648 -8.813 1.192 1.00 51.24 C ATOM 270 C LEU A 18 4.300 -8.167 1.492 1.00 1.54 C ATOM 271 O LEU A 18 4.087 -6.989 1.206 1.00 73.15 O ATOM 272 CB LEU A 18 6.683 -8.366 2.226 1.00 35.13 C ATOM 273 CG LEU A 18 8.097 -8.915 2.040 1.00 24.45 C ATOM 274 CD1 LEU A 18 9.096 -8.106 2.854 1.00 55.40 C ATOM 275 CD2 LEU A 18 8.155 -10.385 2.433 1.00 2.21 C ATOM 0 H LEU A 18 6.407 -7.508 -0.263 1.00 64.53 H new ATOM 0 HA LEU A 18 5.532 -9.895 1.248 1.00 51.24 H new ATOM 0 HB2 LEU A 18 6.733 -7.277 2.213 1.00 35.13 H new ATOM 0 HB3 LEU A 18 6.329 -8.657 3.215 1.00 35.13 H new ATOM 0 HG LEU A 18 8.363 -8.829 0.986 1.00 24.45 H new ATOM 0 HD11 LEU A 18 10.097 -8.512 2.709 1.00 55.40 H new ATOM 0 HD12 LEU A 18 9.075 -7.066 2.527 1.00 55.40 H new ATOM 0 HD13 LEU A 18 8.833 -8.159 3.910 1.00 55.40 H new ATOM 0 HD21 LEU A 18 9.169 -10.759 2.294 1.00 2.21 H new ATOM 0 HD22 LEU A 18 7.868 -10.494 3.479 1.00 2.21 H new ATOM 0 HD23 LEU A 18 7.469 -10.956 1.808 1.00 2.21 H new ATOM 287 N ALA A 19 3.394 -8.945 2.075 1.00 15.33 N ATOM 288 CA ALA A 19 2.067 -8.447 2.419 1.00 40.32 C ATOM 289 C ALA A 19 2.055 -7.838 3.817 1.00 12.30 C ATOM 290 O ALA A 19 1.331 -6.878 4.079 1.00 1.41 O ATOM 291 CB ALA A 19 1.041 -9.567 2.321 1.00 41.43 C ATOM 0 H ALA A 19 3.554 -9.922 2.319 1.00 15.33 H new ATOM 0 HA ALA A 19 1.804 -7.664 1.707 1.00 40.32 H new ATOM 0 HB1 ALA A 19 0.055 -9.181 2.580 1.00 41.43 H new ATOM 0 HB2 ALA A 19 1.022 -9.955 1.303 1.00 41.43 H new ATOM 0 HB3 ALA A 19 1.310 -10.368 3.010 1.00 41.43 H new ATOM 297 N ASN A 20 2.862 -8.401 4.711 1.00 75.14 N ATOM 298 CA ASN A 20 2.942 -7.912 6.082 1.00 33.51 C ATOM 299 C ASN A 20 3.752 -6.623 6.154 1.00 41.42 C ATOM 300 O ASN A 20 3.633 -5.856 7.109 1.00 61.23 O ATOM 301 CB ASN A 20 3.571 -8.974 6.987 1.00 24.24 C ATOM 302 CG ASN A 20 2.757 -10.252 7.032 1.00 34.33 C ATOM 303 OD1 ASN A 20 1.666 -10.286 7.601 1.00 11.41 O ATOM 304 ND2 ASN A 20 3.285 -11.312 6.431 1.00 33.51 N ATOM 0 H ASN A 20 3.469 -9.196 4.510 1.00 75.14 H new ATOM 0 HA ASN A 20 1.929 -7.703 6.426 1.00 33.51 H new ATOM 0 HB2 ASN A 20 4.577 -9.200 6.633 1.00 24.24 H new ATOM 0 HB3 ASN A 20 3.671 -8.574 7.996 1.00 24.24 H new ATOM 0 HD21 ASN A 20 2.783 -12.200 6.429 1.00 33.51 H new ATOM 0 HD22 ASN A 20 4.193 -11.238 5.971 1.00 33.51 H new ATOM 311 N GLN A 21 4.575 -6.390 5.135 1.00 14.44 N ATOM 312 CA GLN A 21 5.404 -5.191 5.084 1.00 41.04 C ATOM 313 C GLN A 21 4.592 -3.986 4.622 1.00 55.22 C ATOM 314 O GLN A 21 4.735 -2.886 5.156 1.00 24.04 O ATOM 315 CB GLN A 21 6.593 -5.409 4.145 1.00 21.55 C ATOM 316 CG GLN A 21 7.517 -4.206 4.044 1.00 33.43 C ATOM 317 CD GLN A 21 7.735 -3.524 5.380 1.00 15.41 C ATOM 318 OE1 GLN A 21 7.365 -2.365 5.566 1.00 12.34 O ATOM 319 NE2 GLN A 21 8.339 -4.241 6.321 1.00 61.42 N ATOM 0 H GLN A 21 4.685 -7.014 4.336 1.00 14.44 H new ATOM 0 HA GLN A 21 5.774 -4.992 6.090 1.00 41.04 H new ATOM 0 HB2 GLN A 21 7.166 -6.269 4.492 1.00 21.55 H new ATOM 0 HB3 GLN A 21 6.220 -5.655 3.151 1.00 21.55 H new ATOM 0 HG2 GLN A 21 8.479 -4.524 3.642 1.00 33.43 H new ATOM 0 HG3 GLN A 21 7.098 -3.489 3.338 1.00 33.43 H new ATOM 0 HE21 GLN A 21 8.630 -5.199 6.125 1.00 61.42 H new ATOM 0 HE22 GLN A 21 8.512 -3.834 7.240 1.00 61.42 H new ATOM 328 N CYS A 22 3.739 -4.200 3.626 1.00 23.12 N ATOM 329 CA CYS A 22 2.904 -3.132 3.091 1.00 12.51 C ATOM 330 C CYS A 22 1.981 -2.572 4.169 1.00 14.44 C ATOM 331 O CYS A 22 2.073 -1.400 4.533 1.00 52.11 O ATOM 332 CB CYS A 22 2.076 -3.645 1.911 1.00 33.44 C ATOM 333 SG CYS A 22 2.607 -3.001 0.293 1.00 43.54 S ATOM 0 H CYS A 22 3.608 -5.104 3.173 1.00 23.12 H new ATOM 0 HA CYS A 22 3.558 -2.332 2.746 1.00 12.51 H new ATOM 0 HB2 CYS A 22 2.127 -4.734 1.891 1.00 33.44 H new ATOM 0 HB3 CYS A 22 1.031 -3.378 2.071 1.00 33.44 H new ATOM 338 N ASN A 23 1.090 -3.418 4.677 1.00 73.21 N ATOM 339 CA ASN A 23 0.149 -3.009 5.713 1.00 51.32 C ATOM 340 C ASN A 23 0.885 -2.440 6.922 1.00 65.12 C ATOM 341 O ASN A 23 0.355 -1.595 7.644 1.00 24.24 O ATOM 342 CB ASN A 23 -0.718 -4.194 6.141 1.00 13.21 C ATOM 343 CG ASN A 23 -0.073 -5.015 7.240 1.00 30.14 C ATOM 344 OD1 ASN A 23 1.067 -5.462 7.109 1.00 52.35 O ATOM 345 ND2 ASN A 23 -0.801 -5.219 8.332 1.00 3.43 N ATOM 0 H ASN A 23 1.000 -4.392 4.387 1.00 73.21 H new ATOM 0 HA ASN A 23 -0.492 -2.230 5.300 1.00 51.32 H new ATOM 0 HB2 ASN A 23 -1.685 -3.827 6.485 1.00 13.21 H new ATOM 0 HB3 ASN A 23 -0.908 -4.832 5.278 1.00 13.21 H new ATOM 0 HD21 ASN A 23 -0.420 -5.765 9.105 1.00 3.43 H new ATOM 0 HD22 ASN A 23 -1.742 -4.830 8.398 1.00 3.43 H new ATOM 352 N TYR A 24 2.110 -2.907 7.136 1.00 63.44 N ATOM 353 CA TYR A 24 2.920 -2.448 8.257 1.00 12.45 C ATOM 354 C TYR A 24 3.326 -0.988 8.075 1.00 63.45 C ATOM 355 O TYR A 24 3.170 -0.170 8.981 1.00 62.34 O ATOM 356 CB TYR A 24 4.166 -3.321 8.407 1.00 64.11 C ATOM 357 CG TYR A 24 5.188 -2.759 9.369 1.00 70.11 C ATOM 358 CD1 TYR A 24 5.039 -2.917 10.742 1.00 71.24 C ATOM 359 CD2 TYR A 24 6.302 -2.070 8.907 1.00 32.43 C ATOM 360 CE1 TYR A 24 5.969 -2.405 11.625 1.00 33.22 C ATOM 361 CE2 TYR A 24 7.238 -1.555 9.782 1.00 24.54 C ATOM 362 CZ TYR A 24 7.067 -1.726 11.141 1.00 51.33 C ATOM 363 OH TYR A 24 7.997 -1.214 12.017 1.00 51.12 O ATOM 0 H TYR A 24 2.564 -3.605 6.546 1.00 63.44 H new ATOM 0 HA TYR A 24 2.318 -2.529 9.162 1.00 12.45 H new ATOM 0 HB2 TYR A 24 3.866 -4.312 8.747 1.00 64.11 H new ATOM 0 HB3 TYR A 24 4.631 -3.447 7.429 1.00 64.11 H new ATOM 0 HD1 TYR A 24 4.181 -3.449 11.125 1.00 71.24 H new ATOM 0 HD2 TYR A 24 6.439 -1.935 7.844 1.00 32.43 H new ATOM 0 HE1 TYR A 24 5.837 -2.536 12.689 1.00 33.22 H new ATOM 0 HE2 TYR A 24 8.098 -1.022 9.405 1.00 24.54 H new ATOM 0 HH TYR A 24 8.709 -0.766 11.514 1.00 51.12 H new ATOM 373 N ASP A 25 3.847 -0.671 6.895 1.00 41.43 N ATOM 374 CA ASP A 25 4.276 0.690 6.589 1.00 34.42 C ATOM 375 C ASP A 25 3.072 1.604 6.381 1.00 2.13 C ATOM 376 O ASP A 25 3.145 2.809 6.627 1.00 35.54 O ATOM 377 CB ASP A 25 5.162 0.700 5.343 1.00 52.12 C ATOM 378 CG ASP A 25 4.358 0.805 4.061 1.00 25.53 C ATOM 379 OD1 ASP A 25 3.908 1.922 3.732 1.00 33.42 O ATOM 380 OD2 ASP A 25 4.180 -0.231 3.388 1.00 61.44 O ATOM 0 H ASP A 25 3.983 -1.337 6.135 1.00 41.43 H new ATOM 0 HA ASP A 25 4.851 1.064 7.436 1.00 34.42 H new ATOM 0 HB2 ASP A 25 5.857 1.537 5.402 1.00 52.12 H new ATOM 0 HB3 ASP A 25 5.761 -0.210 5.319 1.00 52.12 H new ATOM 385 N CYS A 26 1.967 1.024 5.924 1.00 61.21 N ATOM 386 CA CYS A 26 0.748 1.786 5.681 1.00 5.42 C ATOM 387 C CYS A 26 0.043 2.117 6.993 1.00 3.21 C ATOM 388 O CYS A 26 -0.229 3.281 7.287 1.00 4.35 O ATOM 389 CB CYS A 26 -0.194 1.002 4.766 1.00 35.42 C ATOM 390 SG CYS A 26 0.365 0.895 3.035 1.00 4.15 S ATOM 0 H CYS A 26 1.891 0.029 5.715 1.00 61.21 H new ATOM 0 HA CYS A 26 1.024 2.720 5.192 1.00 5.42 H new ATOM 0 HB2 CYS A 26 -0.310 -0.007 5.162 1.00 35.42 H new ATOM 0 HB3 CYS A 26 -1.178 1.469 4.790 1.00 35.42 H new ATOM 395 N LYS A 27 -0.251 1.086 7.777 1.00 33.04 N ATOM 396 CA LYS A 27 -0.923 1.265 9.059 1.00 43.45 C ATOM 397 C LYS A 27 -0.028 2.011 10.042 1.00 1.23 C ATOM 398 O LYS A 27 -0.482 2.450 11.100 1.00 5.14 O ATOM 399 CB LYS A 27 -1.322 -0.091 9.642 1.00 13.25 C ATOM 400 CG LYS A 27 -2.235 -0.899 8.736 1.00 3.24 C ATOM 401 CD LYS A 27 -2.094 -2.390 8.989 1.00 63.41 C ATOM 402 CE LYS A 27 -2.898 -2.829 10.203 1.00 65.30 C ATOM 403 NZ LYS A 27 -2.142 -2.630 11.470 1.00 30.14 N ATOM 0 H LYS A 27 -0.034 0.116 7.547 1.00 33.04 H new ATOM 0 HA LYS A 27 -1.821 1.859 8.891 1.00 43.45 H new ATOM 0 HB2 LYS A 27 -0.420 -0.669 9.844 1.00 13.25 H new ATOM 0 HB3 LYS A 27 -1.821 0.067 10.598 1.00 13.25 H new ATOM 0 HG2 LYS A 27 -3.270 -0.598 8.899 1.00 3.24 H new ATOM 0 HG3 LYS A 27 -2.000 -0.682 7.694 1.00 3.24 H new ATOM 0 HD2 LYS A 27 -2.429 -2.942 8.111 1.00 63.41 H new ATOM 0 HD3 LYS A 27 -1.043 -2.637 9.139 1.00 63.41 H new ATOM 0 HE2 LYS A 27 -3.830 -2.266 10.244 1.00 65.30 H new ATOM 0 HE3 LYS A 27 -3.165 -3.881 10.101 1.00 65.30 H new ATOM 0 HZ1 LYS A 27 -2.484 -3.301 12.187 1.00 30.14 H new ATOM 0 HZ2 LYS A 27 -1.129 -2.792 11.299 1.00 30.14 H new ATOM 0 HZ3 LYS A 27 -2.284 -1.658 11.810 1.00 30.14 H new ATOM 417 N LEU A 28 1.245 2.153 9.688 1.00 54.24 N ATOM 418 CA LEU A 28 2.203 2.849 10.539 1.00 61.52 C ATOM 419 C LEU A 28 2.059 4.361 10.399 1.00 21.24 C ATOM 420 O LEU A 28 1.746 5.056 11.366 1.00 12.11 O ATOM 421 CB LEU A 28 3.630 2.426 10.185 1.00 74.11 C ATOM 422 CG LEU A 28 4.749 3.303 10.747 1.00 64.05 C ATOM 423 CD1 LEU A 28 4.628 3.420 12.258 1.00 60.23 C ATOM 424 CD2 LEU A 28 6.110 2.743 10.360 1.00 41.32 C ATOM 0 H LEU A 28 1.637 1.795 8.817 1.00 54.24 H new ATOM 0 HA LEU A 28 1.996 2.578 11.574 1.00 61.52 H new ATOM 0 HB2 LEU A 28 3.783 1.406 10.538 1.00 74.11 H new ATOM 0 HB3 LEU A 28 3.723 2.405 9.099 1.00 74.11 H new ATOM 0 HG LEU A 28 4.653 4.300 10.318 1.00 64.05 H new ATOM 0 HD11 LEU A 28 5.433 4.048 12.640 1.00 60.23 H new ATOM 0 HD12 LEU A 28 3.667 3.867 12.513 1.00 60.23 H new ATOM 0 HD13 LEU A 28 4.697 2.429 12.706 1.00 60.23 H new ATOM 0 HD21 LEU A 28 6.895 3.380 10.768 1.00 41.32 H new ATOM 0 HD22 LEU A 28 6.216 1.735 10.760 1.00 41.32 H new ATOM 0 HD23 LEU A 28 6.196 2.713 9.274 1.00 41.32 H new ATOM 436 N ASP A 29 2.289 4.863 9.192 1.00 64.40 N ATOM 437 CA ASP A 29 2.182 6.292 8.925 1.00 73.01 C ATOM 438 C ASP A 29 0.794 6.644 8.396 1.00 3.40 C ATOM 439 O ASP A 29 0.131 7.545 8.911 1.00 23.44 O ATOM 440 CB ASP A 29 3.249 6.726 7.919 1.00 1.35 C ATOM 441 CG ASP A 29 4.501 7.251 8.594 1.00 22.21 C ATOM 442 OD1 ASP A 29 4.407 8.270 9.310 1.00 64.23 O ATOM 443 OD2 ASP A 29 5.575 6.642 8.408 1.00 25.42 O ATOM 0 H ASP A 29 2.551 4.301 8.382 1.00 64.40 H new ATOM 0 HA ASP A 29 2.340 6.824 9.863 1.00 73.01 H new ATOM 0 HB2 ASP A 29 3.510 5.880 7.283 1.00 1.35 H new ATOM 0 HB3 ASP A 29 2.839 7.499 7.269 1.00 1.35 H new ATOM 448 N LYS A 30 0.362 5.929 7.363 1.00 22.43 N ATOM 449 CA LYS A 30 -0.946 6.164 6.764 1.00 11.42 C ATOM 450 C LYS A 30 -2.063 5.708 7.698 1.00 1.22 C ATOM 451 O LYS A 30 -3.238 5.985 7.458 1.00 34.30 O ATOM 452 CB LYS A 30 -1.056 5.430 5.425 1.00 24.12 C ATOM 453 CG LYS A 30 0.198 5.530 4.573 1.00 72.21 C ATOM 454 CD LYS A 30 0.608 6.976 4.353 1.00 64.44 C ATOM 455 CE LYS A 30 -0.474 7.757 3.625 1.00 42.45 C ATOM 456 NZ LYS A 30 -0.064 9.167 3.371 1.00 11.12 N ATOM 0 H LYS A 30 0.899 5.182 6.923 1.00 22.43 H new ATOM 0 HA LYS A 30 -1.052 7.235 6.595 1.00 11.42 H new ATOM 0 HB2 LYS A 30 -1.275 4.379 5.613 1.00 24.12 H new ATOM 0 HB3 LYS A 30 -1.899 5.836 4.866 1.00 24.12 H new ATOM 0 HG2 LYS A 30 1.012 4.990 5.057 1.00 72.21 H new ATOM 0 HG3 LYS A 30 0.024 5.050 3.610 1.00 72.21 H new ATOM 0 HD2 LYS A 30 0.814 7.447 5.314 1.00 64.44 H new ATOM 0 HD3 LYS A 30 1.533 7.010 3.777 1.00 64.44 H new ATOM 0 HE2 LYS A 30 -0.700 7.268 2.677 1.00 42.45 H new ATOM 0 HE3 LYS A 30 -1.390 7.746 4.216 1.00 42.45 H new ATOM 0 HZ1 LYS A 30 -0.906 9.777 3.362 1.00 11.12 H new ATOM 0 HZ2 LYS A 30 0.583 9.481 4.122 1.00 11.12 H new ATOM 0 HZ3 LYS A 30 0.417 9.228 2.451 1.00 11.12 H new ATOM 470 N HIS A 31 -1.688 5.010 8.765 1.00 71.32 N ATOM 471 CA HIS A 31 -2.658 4.518 9.737 1.00 70.22 C ATOM 472 C HIS A 31 -3.776 3.744 9.045 1.00 63.45 C ATOM 473 O HIS A 31 -4.893 3.662 9.552 1.00 30.21 O ATOM 474 CB HIS A 31 -3.247 5.681 10.535 1.00 64.11 C ATOM 475 CG HIS A 31 -2.352 6.165 11.635 1.00 54.31 C ATOM 476 ND1 HIS A 31 -1.995 5.384 12.714 1.00 45.03 N ATOM 477 CD2 HIS A 31 -1.742 7.359 11.818 1.00 1.44 C ATOM 478 CE1 HIS A 31 -1.204 6.076 13.514 1.00 12.41 C ATOM 479 NE2 HIS A 31 -1.035 7.279 12.993 1.00 52.40 N ATOM 0 H HIS A 31 -0.719 4.772 8.979 1.00 71.32 H new ATOM 0 HA HIS A 31 -2.141 3.844 10.419 1.00 70.22 H new ATOM 0 HB2 HIS A 31 -3.455 6.508 9.856 1.00 64.11 H new ATOM 0 HB3 HIS A 31 -4.201 5.372 10.963 1.00 64.11 H new ATOM 0 HD2 HIS A 31 -1.800 8.215 11.162 1.00 1.44 H new ATOM 0 HE1 HIS A 31 -0.769 5.720 14.436 1.00 12.41 H new ATOM 0 HE2 HIS A 31 -0.471 8.026 13.398 1.00 52.40 H new ATOM 487 N ALA A 32 -3.465 3.178 7.883 1.00 62.02 N ATOM 488 CA ALA A 32 -4.443 2.409 7.122 1.00 2.40 C ATOM 489 C ALA A 32 -4.942 1.212 7.922 1.00 32.31 C ATOM 490 O ALA A 32 -4.735 1.132 9.132 1.00 11.44 O ATOM 491 CB ALA A 32 -3.841 1.951 5.801 1.00 55.20 C ATOM 0 H ALA A 32 -2.544 3.237 7.448 1.00 62.02 H new ATOM 0 HA ALA A 32 -5.296 3.055 6.915 1.00 2.40 H new ATOM 0 HB1 ALA A 32 -4.582 1.378 5.243 1.00 55.20 H new ATOM 0 HB2 ALA A 32 -3.540 2.821 5.217 1.00 55.20 H new ATOM 0 HB3 ALA A 32 -2.970 1.326 5.996 1.00 55.20 H new ATOM 497 N ARG A 33 -5.602 0.282 7.237 1.00 11.40 N ATOM 498 CA ARG A 33 -6.132 -0.911 7.886 1.00 55.22 C ATOM 499 C ARG A 33 -5.753 -2.167 7.107 1.00 72.42 C ATOM 500 O ARG A 33 -5.382 -3.184 7.693 1.00 42.13 O ATOM 501 CB ARG A 33 -7.655 -0.815 8.010 1.00 63.42 C ATOM 502 CG ARG A 33 -8.249 -1.807 8.995 1.00 70.20 C ATOM 503 CD ARG A 33 -9.746 -1.975 8.785 1.00 42.52 C ATOM 504 NE ARG A 33 -10.065 -3.215 8.083 1.00 3.32 N ATOM 505 CZ ARG A 33 -11.273 -3.504 7.613 1.00 42.10 C ATOM 506 NH1 ARG A 33 -12.271 -2.645 7.769 1.00 33.44 N ATOM 507 NH2 ARG A 33 -11.485 -4.654 6.985 1.00 1.02 N ATOM 0 H ARG A 33 -5.782 0.332 6.234 1.00 11.40 H new ATOM 0 HA ARG A 33 -5.696 -0.977 8.883 1.00 55.22 H new ATOM 0 HB2 ARG A 33 -7.923 0.195 8.319 1.00 63.42 H new ATOM 0 HB3 ARG A 33 -8.102 -0.978 7.029 1.00 63.42 H new ATOM 0 HG2 ARG A 33 -7.755 -2.772 8.883 1.00 70.20 H new ATOM 0 HG3 ARG A 33 -8.060 -1.468 10.013 1.00 70.20 H new ATOM 0 HD2 ARG A 33 -10.251 -1.965 9.751 1.00 42.52 H new ATOM 0 HD3 ARG A 33 -10.130 -1.128 8.216 1.00 42.52 H new ATOM 0 HE ARG A 33 -9.319 -3.897 7.946 1.00 3.32 H new ATOM 0 HH11 ARG A 33 -12.112 -1.760 8.251 1.00 33.44 H new ATOM 0 HH12 ARG A 33 -13.198 -2.869 7.407 1.00 33.44 H new ATOM 0 HH21 ARG A 33 -10.720 -5.317 6.863 1.00 1.02 H new ATOM 0 HH22 ARG A 33 -12.413 -4.875 6.625 1.00 1.02 H new ATOM 521 N SER A 34 -5.849 -2.089 5.784 1.00 12.10 N ATOM 522 CA SER A 34 -5.520 -3.221 4.925 1.00 15.52 C ATOM 523 C SER A 34 -4.497 -2.819 3.867 1.00 64.25 C ATOM 524 O SER A 34 -4.575 -3.249 2.717 1.00 24.44 O ATOM 525 CB SER A 34 -6.783 -3.759 4.250 1.00 33.31 C ATOM 526 OG SER A 34 -6.534 -5.007 3.626 1.00 74.42 O ATOM 0 H SER A 34 -6.152 -1.254 5.283 1.00 12.10 H new ATOM 0 HA SER A 34 -5.087 -4.004 5.547 1.00 15.52 H new ATOM 0 HB2 SER A 34 -7.576 -3.870 4.990 1.00 33.31 H new ATOM 0 HB3 SER A 34 -7.137 -3.042 3.509 1.00 33.31 H new ATOM 0 HG SER A 34 -5.750 -4.931 3.043 1.00 74.42 H new ATOM 532 N GLY A 35 -3.536 -1.992 4.266 1.00 40.43 N ATOM 533 CA GLY A 35 -2.510 -1.546 3.342 1.00 3.30 C ATOM 534 C GLY A 35 -1.853 -2.697 2.605 1.00 53.34 C ATOM 535 O GLY A 35 -1.226 -3.559 3.219 1.00 54.30 O ATOM 0 H GLY A 35 -3.450 -1.623 5.213 1.00 40.43 H new ATOM 0 HA2 GLY A 35 -2.950 -0.860 2.619 1.00 3.30 H new ATOM 0 HA3 GLY A 35 -1.750 -0.988 3.889 1.00 3.30 H new ATOM 539 N GLU A 36 -2.001 -2.712 1.284 1.00 72.55 N ATOM 540 CA GLU A 36 -1.419 -3.768 0.462 1.00 31.11 C ATOM 541 C GLU A 36 -1.094 -3.253 -0.937 1.00 11.44 C ATOM 542 O GLU A 36 -1.535 -2.173 -1.331 1.00 41.42 O ATOM 543 CB GLU A 36 -2.377 -4.958 0.370 1.00 22.04 C ATOM 544 CG GLU A 36 -1.676 -6.286 0.132 1.00 14.40 C ATOM 545 CD GLU A 36 -2.579 -7.476 0.387 1.00 13.45 C ATOM 546 OE1 GLU A 36 -3.048 -7.631 1.535 1.00 10.24 O ATOM 547 OE2 GLU A 36 -2.818 -8.253 -0.561 1.00 13.02 O ATOM 0 H GLU A 36 -2.518 -2.006 0.760 1.00 72.55 H new ATOM 0 HA GLU A 36 -0.492 -4.092 0.935 1.00 31.11 H new ATOM 0 HB2 GLU A 36 -2.954 -5.021 1.293 1.00 22.04 H new ATOM 0 HB3 GLU A 36 -3.086 -4.781 -0.438 1.00 22.04 H new ATOM 0 HG2 GLU A 36 -1.314 -6.323 -0.896 1.00 14.40 H new ATOM 0 HG3 GLU A 36 -0.802 -6.352 0.780 1.00 14.40 H new ATOM 554 N CYS A 37 -0.320 -4.033 -1.683 1.00 13.21 N ATOM 555 CA CYS A 37 0.066 -3.658 -3.037 1.00 51.42 C ATOM 556 C CYS A 37 -0.742 -4.439 -4.070 1.00 31.12 C ATOM 557 O CYS A 37 -1.190 -5.556 -3.808 1.00 63.11 O ATOM 558 CB CYS A 37 1.561 -3.903 -3.251 1.00 64.15 C ATOM 559 SG CYS A 37 2.011 -5.662 -3.401 1.00 60.32 S ATOM 0 H CYS A 37 0.053 -4.930 -1.372 1.00 13.21 H new ATOM 0 HA CYS A 37 -0.143 -2.596 -3.166 1.00 51.42 H new ATOM 0 HB2 CYS A 37 1.879 -3.379 -4.153 1.00 64.15 H new ATOM 0 HB3 CYS A 37 2.113 -3.467 -2.418 1.00 64.15 H new ATOM 564 N PHE A 38 -0.923 -3.844 -5.244 1.00 75.44 N ATOM 565 CA PHE A 38 -1.678 -4.484 -6.316 1.00 30.32 C ATOM 566 C PHE A 38 -1.403 -3.804 -7.655 1.00 31.33 C ATOM 567 O PHE A 38 -1.045 -2.627 -7.704 1.00 34.53 O ATOM 568 CB PHE A 38 -3.177 -4.443 -6.009 1.00 25.45 C ATOM 569 CG PHE A 38 -3.675 -5.668 -5.295 1.00 11.14 C ATOM 570 CD1 PHE A 38 -3.515 -6.926 -5.854 1.00 1.24 C ATOM 571 CD2 PHE A 38 -4.305 -5.561 -4.065 1.00 42.30 C ATOM 572 CE1 PHE A 38 -3.971 -8.054 -5.200 1.00 13.43 C ATOM 573 CE2 PHE A 38 -4.764 -6.686 -3.406 1.00 42.24 C ATOM 574 CZ PHE A 38 -4.598 -7.933 -3.975 1.00 25.11 C ATOM 0 H PHE A 38 -0.558 -2.921 -5.478 1.00 75.44 H new ATOM 0 HA PHE A 38 -1.357 -5.523 -6.382 1.00 30.32 H new ATOM 0 HB2 PHE A 38 -3.392 -3.565 -5.400 1.00 25.45 H new ATOM 0 HB3 PHE A 38 -3.728 -4.326 -6.942 1.00 25.45 H new ATOM 0 HD1 PHE A 38 -3.028 -7.026 -6.813 1.00 1.24 H new ATOM 0 HD2 PHE A 38 -4.439 -4.588 -3.616 1.00 42.30 H new ATOM 0 HE1 PHE A 38 -3.838 -9.029 -5.646 1.00 13.43 H new ATOM 0 HE2 PHE A 38 -5.252 -6.590 -2.447 1.00 42.24 H new ATOM 0 HZ PHE A 38 -4.958 -8.813 -3.463 1.00 25.11 H new ATOM 584 N TYR A 39 -1.574 -4.554 -8.738 1.00 31.35 N ATOM 585 CA TYR A 39 -1.341 -4.026 -10.077 1.00 53.11 C ATOM 586 C TYR A 39 -2.248 -2.832 -10.356 1.00 52.32 C ATOM 587 O TYR A 39 -3.399 -2.795 -9.918 1.00 44.23 O ATOM 588 CB TYR A 39 -1.578 -5.115 -11.125 1.00 61.21 C ATOM 589 CG TYR A 39 -2.957 -5.732 -11.058 1.00 12.32 C ATOM 590 CD1 TYR A 39 -4.042 -5.123 -11.676 1.00 40.44 C ATOM 591 CD2 TYR A 39 -3.174 -6.924 -10.377 1.00 12.51 C ATOM 592 CE1 TYR A 39 -5.304 -5.682 -11.616 1.00 44.33 C ATOM 593 CE2 TYR A 39 -4.432 -7.491 -10.314 1.00 12.42 C ATOM 594 CZ TYR A 39 -5.494 -6.866 -10.935 1.00 52.31 C ATOM 595 OH TYR A 39 -6.749 -7.427 -10.874 1.00 52.41 O ATOM 0 H TYR A 39 -1.873 -5.529 -8.715 1.00 31.35 H new ATOM 0 HA TYR A 39 -0.304 -3.694 -10.134 1.00 53.11 H new ATOM 0 HB2 TYR A 39 -1.427 -4.691 -12.118 1.00 61.21 H new ATOM 0 HB3 TYR A 39 -0.832 -5.899 -10.997 1.00 61.21 H new ATOM 0 HD1 TYR A 39 -3.896 -4.197 -12.212 1.00 40.44 H new ATOM 0 HD2 TYR A 39 -2.345 -7.415 -9.889 1.00 12.51 H new ATOM 0 HE1 TYR A 39 -6.137 -5.194 -12.100 1.00 44.33 H new ATOM 0 HE2 TYR A 39 -4.584 -8.418 -9.782 1.00 12.42 H new ATOM 0 HH TYR A 39 -6.711 -8.259 -10.358 1.00 52.41 H new ATOM 605 N ASP A 40 -1.721 -1.856 -11.087 1.00 51.14 N ATOM 606 CA ASP A 40 -2.482 -0.659 -11.428 1.00 24.25 C ATOM 607 C ASP A 40 -3.003 -0.734 -12.859 1.00 73.53 C ATOM 608 O ASP A 40 -2.859 -1.757 -13.528 1.00 34.31 O ATOM 609 CB ASP A 40 -1.614 0.589 -11.253 1.00 12.51 C ATOM 610 CG ASP A 40 -2.392 1.760 -10.686 1.00 34.45 C ATOM 611 OD1 ASP A 40 -3.048 1.584 -9.638 1.00 52.22 O ATOM 612 OD2 ASP A 40 -2.346 2.852 -11.290 1.00 54.44 O ATOM 0 H ASP A 40 -0.770 -1.870 -11.455 1.00 51.14 H new ATOM 0 HA ASP A 40 -3.336 -0.597 -10.753 1.00 24.25 H new ATOM 0 HB2 ASP A 40 -0.779 0.357 -10.592 1.00 12.51 H new ATOM 0 HB3 ASP A 40 -1.190 0.871 -12.217 1.00 12.51 H new ATOM 617 N GLU A 41 -3.610 0.354 -13.321 1.00 11.11 N ATOM 618 CA GLU A 41 -4.155 0.408 -14.672 1.00 41.52 C ATOM 619 C GLU A 41 -3.035 0.439 -15.709 1.00 74.44 C ATOM 620 O GLU A 41 -3.244 0.100 -16.875 1.00 25.22 O ATOM 621 CB GLU A 41 -5.050 1.639 -14.836 1.00 74.32 C ATOM 622 CG GLU A 41 -4.312 2.955 -14.664 1.00 52.21 C ATOM 623 CD GLU A 41 -5.234 4.093 -14.271 1.00 11.12 C ATOM 624 OE1 GLU A 41 -5.768 4.764 -15.179 1.00 13.51 O ATOM 625 OE2 GLU A 41 -5.423 4.313 -13.056 1.00 24.32 O ATOM 0 H GLU A 41 -3.737 1.209 -12.780 1.00 11.11 H new ATOM 0 HA GLU A 41 -4.751 -0.490 -14.832 1.00 41.52 H new ATOM 0 HB2 GLU A 41 -5.508 1.616 -15.825 1.00 74.32 H new ATOM 0 HB3 GLU A 41 -5.860 1.588 -14.108 1.00 74.32 H new ATOM 0 HG2 GLU A 41 -3.540 2.838 -13.903 1.00 52.21 H new ATOM 0 HG3 GLU A 41 -3.805 3.208 -15.595 1.00 52.21 H new ATOM 632 N LYS A 42 -1.848 0.848 -15.277 1.00 12.11 N ATOM 633 CA LYS A 42 -0.694 0.923 -16.166 1.00 11.22 C ATOM 634 C LYS A 42 0.198 -0.304 -16.004 1.00 12.00 C ATOM 635 O LYS A 42 1.400 -0.247 -16.263 1.00 23.32 O ATOM 636 CB LYS A 42 0.112 2.193 -15.882 1.00 51.41 C ATOM 637 CG LYS A 42 -0.655 3.474 -16.161 1.00 4.23 C ATOM 638 CD LYS A 42 -0.758 3.750 -17.652 1.00 31.41 C ATOM 639 CE LYS A 42 -1.493 5.051 -17.929 1.00 15.33 C ATOM 640 NZ LYS A 42 -2.051 5.091 -19.308 1.00 53.25 N ATOM 0 H LYS A 42 -1.659 1.133 -14.316 1.00 12.11 H new ATOM 0 HA LYS A 42 -1.059 0.953 -17.193 1.00 11.22 H new ATOM 0 HB2 LYS A 42 0.427 2.188 -14.839 1.00 51.41 H new ATOM 0 HB3 LYS A 42 1.018 2.182 -16.488 1.00 51.41 H new ATOM 0 HG2 LYS A 42 -1.655 3.400 -15.734 1.00 4.23 H new ATOM 0 HG3 LYS A 42 -0.159 4.311 -15.669 1.00 4.23 H new ATOM 0 HD2 LYS A 42 0.242 3.797 -18.084 1.00 31.41 H new ATOM 0 HD3 LYS A 42 -1.278 2.926 -18.140 1.00 31.41 H new ATOM 0 HE2 LYS A 42 -2.301 5.172 -17.207 1.00 15.33 H new ATOM 0 HE3 LYS A 42 -0.811 5.890 -17.789 1.00 15.33 H new ATOM 0 HZ1 LYS A 42 -2.544 5.994 -19.457 1.00 53.25 H new ATOM 0 HZ2 LYS A 42 -1.278 5.001 -19.998 1.00 53.25 H new ATOM 0 HZ3 LYS A 42 -2.721 4.306 -19.434 1.00 53.25 H new ATOM 654 N ARG A 43 -0.399 -1.412 -15.576 1.00 15.41 N ATOM 655 CA ARG A 43 0.341 -2.652 -15.380 1.00 61.34 C ATOM 656 C ARG A 43 1.524 -2.437 -14.441 1.00 70.10 C ATOM 657 O ARG A 43 2.516 -3.160 -14.502 1.00 25.24 O ATOM 658 CB ARG A 43 0.836 -3.193 -16.724 1.00 14.51 C ATOM 659 CG ARG A 43 -0.270 -3.771 -17.592 1.00 23.24 C ATOM 660 CD ARG A 43 -0.889 -2.710 -18.488 1.00 3.34 C ATOM 661 NE ARG A 43 0.075 -2.169 -19.442 1.00 61.43 N ATOM 662 CZ ARG A 43 0.443 -2.800 -20.552 1.00 33.03 C ATOM 663 NH1 ARG A 43 -0.071 -3.987 -20.845 1.00 22.42 N ATOM 664 NH2 ARG A 43 1.326 -2.244 -21.372 1.00 3.42 N ATOM 0 H ARG A 43 -1.393 -1.476 -15.358 1.00 15.41 H new ATOM 0 HA ARG A 43 -0.333 -3.380 -14.928 1.00 61.34 H new ATOM 0 HB2 ARG A 43 1.332 -2.390 -17.269 1.00 14.51 H new ATOM 0 HB3 ARG A 43 1.584 -3.964 -16.542 1.00 14.51 H new ATOM 0 HG2 ARG A 43 0.132 -4.577 -18.206 1.00 23.24 H new ATOM 0 HG3 ARG A 43 -1.041 -4.207 -16.957 1.00 23.24 H new ATOM 0 HD2 ARG A 43 -1.732 -3.139 -19.029 1.00 3.34 H new ATOM 0 HD3 ARG A 43 -1.283 -1.901 -17.873 1.00 3.34 H new ATOM 0 HE ARG A 43 0.488 -1.257 -19.246 1.00 61.43 H new ATOM 0 HH11 ARG A 43 -0.750 -4.417 -20.218 1.00 22.42 H new ATOM 0 HH12 ARG A 43 0.213 -4.469 -21.698 1.00 22.42 H new ATOM 0 HH21 ARG A 43 1.723 -1.331 -21.151 1.00 3.42 H new ATOM 0 HH22 ARG A 43 1.607 -2.730 -22.224 1.00 3.42 H new ATOM 678 N ASN A 44 1.408 -1.437 -13.573 1.00 25.12 N ATOM 679 CA ASN A 44 2.468 -1.126 -12.620 1.00 61.13 C ATOM 680 C ASN A 44 2.084 -1.574 -11.213 1.00 52.00 C ATOM 681 O ASN A 44 0.963 -1.337 -10.759 1.00 20.31 O ATOM 682 CB ASN A 44 2.763 0.375 -12.627 1.00 25.34 C ATOM 683 CG ASN A 44 3.695 0.776 -13.754 1.00 51.23 C ATOM 684 OD1 ASN A 44 4.335 -0.071 -14.377 1.00 62.40 O ATOM 685 ND2 ASN A 44 3.774 2.074 -14.023 1.00 1.21 N ATOM 0 H ASN A 44 0.592 -0.829 -13.510 1.00 25.12 H new ATOM 0 HA ASN A 44 3.365 -1.668 -12.922 1.00 61.13 H new ATOM 0 HB2 ASN A 44 1.827 0.926 -12.720 1.00 25.34 H new ATOM 0 HB3 ASN A 44 3.207 0.660 -11.673 1.00 25.34 H new ATOM 0 HD21 ASN A 44 4.383 2.404 -14.772 1.00 1.21 H new ATOM 0 HD22 ASN A 44 3.225 2.741 -13.481 1.00 1.21 H new ATOM 692 N LEU A 45 3.020 -2.221 -10.528 1.00 12.01 N ATOM 693 CA LEU A 45 2.781 -2.701 -9.172 1.00 35.03 C ATOM 694 C LEU A 45 3.206 -1.660 -8.141 1.00 33.11 C ATOM 695 O LEU A 45 4.342 -1.187 -8.158 1.00 14.34 O ATOM 696 CB LEU A 45 3.536 -4.010 -8.933 1.00 30.54 C ATOM 697 CG LEU A 45 3.572 -4.989 -10.107 1.00 10.30 C ATOM 698 CD1 LEU A 45 4.504 -6.151 -9.805 1.00 33.53 C ATOM 699 CD2 LEU A 45 2.172 -5.494 -10.424 1.00 2.33 C ATOM 0 H LEU A 45 3.952 -2.425 -10.889 1.00 12.01 H new ATOM 0 HA LEU A 45 1.711 -2.879 -9.060 1.00 35.03 H new ATOM 0 HB2 LEU A 45 4.562 -3.769 -8.656 1.00 30.54 H new ATOM 0 HB3 LEU A 45 3.085 -4.515 -8.079 1.00 30.54 H new ATOM 0 HG LEU A 45 3.953 -4.463 -10.982 1.00 10.30 H new ATOM 0 HD11 LEU A 45 4.516 -6.837 -10.652 1.00 33.53 H new ATOM 0 HD12 LEU A 45 5.511 -5.773 -9.629 1.00 33.53 H new ATOM 0 HD13 LEU A 45 4.154 -6.677 -8.917 1.00 33.53 H new ATOM 0 HD21 LEU A 45 2.217 -6.189 -11.262 1.00 2.33 H new ATOM 0 HD22 LEU A 45 1.763 -6.003 -9.552 1.00 2.33 H new ATOM 0 HD23 LEU A 45 1.532 -4.651 -10.686 1.00 2.33 H new ATOM 711 N GLN A 46 2.288 -1.311 -7.247 1.00 13.50 N ATOM 712 CA GLN A 46 2.569 -0.326 -6.208 1.00 64.14 C ATOM 713 C GLN A 46 1.864 -0.692 -4.906 1.00 43.00 C ATOM 714 O GLN A 46 0.917 -1.478 -4.900 1.00 2.03 O ATOM 715 CB GLN A 46 2.132 1.067 -6.665 1.00 12.11 C ATOM 716 CG GLN A 46 2.532 1.393 -8.095 1.00 30.43 C ATOM 717 CD GLN A 46 2.327 2.855 -8.439 1.00 74.31 C ATOM 718 OE1 GLN A 46 2.632 3.741 -7.642 1.00 43.43 O ATOM 719 NE2 GLN A 46 1.805 3.113 -9.633 1.00 43.14 N ATOM 0 H GLN A 46 1.343 -1.695 -7.220 1.00 13.50 H new ATOM 0 HA GLN A 46 3.644 -0.321 -6.028 1.00 64.14 H new ATOM 0 HB2 GLN A 46 1.049 1.147 -6.573 1.00 12.11 H new ATOM 0 HB3 GLN A 46 2.565 1.812 -5.997 1.00 12.11 H new ATOM 0 HG2 GLN A 46 3.580 1.132 -8.244 1.00 30.43 H new ATOM 0 HG3 GLN A 46 1.950 0.777 -8.781 1.00 30.43 H new ATOM 0 HE21 GLN A 46 1.567 2.346 -10.262 1.00 43.14 H new ATOM 0 HE22 GLN A 46 1.642 4.078 -9.921 1.00 43.14 H new ATOM 728 N CYS A 47 2.333 -0.117 -3.804 1.00 25.22 N ATOM 729 CA CYS A 47 1.751 -0.383 -2.495 1.00 35.24 C ATOM 730 C CYS A 47 0.700 0.666 -2.144 1.00 54.41 C ATOM 731 O CYS A 47 1.025 1.828 -1.901 1.00 11.55 O ATOM 732 CB CYS A 47 2.841 -0.406 -1.421 1.00 72.43 C ATOM 733 SG CYS A 47 2.285 -1.047 0.191 1.00 64.42 S ATOM 0 H CYS A 47 3.116 0.537 -3.792 1.00 25.22 H new ATOM 0 HA CYS A 47 1.268 -1.359 -2.533 1.00 35.24 H new ATOM 0 HB2 CYS A 47 3.672 -1.016 -1.775 1.00 72.43 H new ATOM 0 HB3 CYS A 47 3.223 0.606 -1.285 1.00 72.43 H new ATOM 738 N ILE A 48 -0.561 0.248 -2.121 1.00 33.25 N ATOM 739 CA ILE A 48 -1.660 1.151 -1.800 1.00 22.24 C ATOM 740 C ILE A 48 -2.111 0.975 -0.354 1.00 34.33 C ATOM 741 O ILE A 48 -2.145 -0.142 0.166 1.00 53.23 O ATOM 742 CB ILE A 48 -2.864 0.927 -2.732 1.00 11.11 C ATOM 743 CG1 ILE A 48 -2.426 1.012 -4.196 1.00 11.33 C ATOM 744 CG2 ILE A 48 -3.956 1.946 -2.441 1.00 41.12 C ATOM 745 CD1 ILE A 48 -2.176 -0.338 -4.831 1.00 42.02 C ATOM 0 H ILE A 48 -0.847 -0.710 -2.321 1.00 33.25 H new ATOM 0 HA ILE A 48 -1.286 2.165 -1.941 1.00 22.24 H new ATOM 0 HB ILE A 48 -3.266 -0.070 -2.549 1.00 11.11 H new ATOM 0 HG12 ILE A 48 -3.193 1.536 -4.766 1.00 11.33 H new ATOM 0 HG13 ILE A 48 -1.516 1.609 -4.261 1.00 11.33 H new ATOM 0 HG21 ILE A 48 -4.801 1.775 -3.108 1.00 41.12 H new ATOM 0 HG22 ILE A 48 -4.284 1.843 -1.407 1.00 41.12 H new ATOM 0 HG23 ILE A 48 -3.567 2.952 -2.599 1.00 41.12 H new ATOM 0 HD11 ILE A 48 -1.869 -0.201 -5.868 1.00 42.02 H new ATOM 0 HD12 ILE A 48 -1.388 -0.857 -4.285 1.00 42.02 H new ATOM 0 HD13 ILE A 48 -3.090 -0.930 -4.798 1.00 42.02 H new ATOM 757 N CYS A 49 -2.460 2.083 0.291 1.00 24.04 N ATOM 758 CA CYS A 49 -2.911 2.052 1.678 1.00 50.01 C ATOM 759 C CYS A 49 -4.351 2.543 1.792 1.00 42.03 C ATOM 760 O CYS A 49 -4.708 3.583 1.238 1.00 74.22 O ATOM 761 CB CYS A 49 -1.997 2.911 2.553 1.00 65.21 C ATOM 762 SG CYS A 49 -0.219 2.635 2.266 1.00 21.44 S ATOM 0 H CYS A 49 -2.439 3.014 -0.125 1.00 24.04 H new ATOM 0 HA CYS A 49 -2.869 1.020 2.025 1.00 50.01 H new ATOM 0 HB2 CYS A 49 -2.224 3.962 2.375 1.00 65.21 H new ATOM 0 HB3 CYS A 49 -2.221 2.710 3.601 1.00 65.21 H new ATOM 767 N ASP A 50 -5.172 1.789 2.513 1.00 10.44 N ATOM 768 CA ASP A 50 -6.573 2.147 2.701 1.00 3.22 C ATOM 769 C ASP A 50 -6.885 2.365 4.179 1.00 24.50 C ATOM 770 O ASP A 50 -6.676 1.476 5.005 1.00 33.33 O ATOM 771 CB ASP A 50 -7.482 1.058 2.131 1.00 20.34 C ATOM 772 CG ASP A 50 -8.923 1.511 2.008 1.00 14.45 C ATOM 773 OD1 ASP A 50 -9.421 2.169 2.948 1.00 42.25 O ATOM 774 OD2 ASP A 50 -9.554 1.210 0.974 1.00 14.31 O ATOM 0 H ASP A 50 -4.892 0.925 2.977 1.00 10.44 H new ATOM 0 HA ASP A 50 -6.758 3.079 2.167 1.00 3.22 H new ATOM 0 HB2 ASP A 50 -7.114 0.758 1.150 1.00 20.34 H new ATOM 0 HB3 ASP A 50 -7.435 0.177 2.772 1.00 20.34 H new ATOM 779 N TYR A 51 -7.383 3.552 4.505 1.00 3.51 N ATOM 780 CA TYR A 51 -7.719 3.888 5.883 1.00 4.24 C ATOM 781 C TYR A 51 -9.223 4.084 6.045 1.00 52.13 C ATOM 782 O TYR A 51 -9.825 4.930 5.383 1.00 54.03 O ATOM 783 CB TYR A 51 -6.978 5.154 6.318 1.00 41.32 C ATOM 784 CG TYR A 51 -7.334 5.614 7.714 1.00 4.21 C ATOM 785 CD1 TYR A 51 -7.479 4.702 8.752 1.00 53.14 C ATOM 786 CD2 TYR A 51 -7.520 6.962 7.995 1.00 35.54 C ATOM 787 CE1 TYR A 51 -7.804 5.119 10.027 1.00 33.53 C ATOM 788 CE2 TYR A 51 -7.844 7.387 9.268 1.00 11.24 C ATOM 789 CZ TYR A 51 -7.985 6.461 10.281 1.00 14.43 C ATOM 790 OH TYR A 51 -8.308 6.880 11.552 1.00 3.30 O ATOM 0 H TYR A 51 -7.563 4.298 3.833 1.00 3.51 H new ATOM 0 HA TYR A 51 -7.409 3.058 6.518 1.00 4.24 H new ATOM 0 HB2 TYR A 51 -5.904 4.972 6.267 1.00 41.32 H new ATOM 0 HB3 TYR A 51 -7.200 5.955 5.613 1.00 41.32 H new ATOM 0 HD1 TYR A 51 -7.335 3.649 8.558 1.00 53.14 H new ATOM 0 HD2 TYR A 51 -7.409 7.689 7.204 1.00 35.54 H new ATOM 0 HE1 TYR A 51 -7.916 4.397 10.822 1.00 33.53 H new ATOM 0 HE2 TYR A 51 -7.986 8.438 9.470 1.00 11.24 H new ATOM 0 HH TYR A 51 -8.399 7.856 11.562 1.00 3.30 H new ATOM 800 N CYS A 52 -9.825 3.297 6.930 1.00 51.10 N ATOM 801 CA CYS A 52 -11.258 3.382 7.180 1.00 13.33 C ATOM 802 C CYS A 52 -11.539 4.124 8.484 1.00 33.04 C ATOM 803 O CYS A 52 -10.618 4.487 9.213 1.00 4.40 O ATOM 804 CB CYS A 52 -11.872 1.982 7.235 1.00 43.22 C ATOM 805 SG CYS A 52 -12.282 1.286 5.602 1.00 62.51 S ATOM 0 H CYS A 52 -9.341 2.592 7.487 1.00 51.10 H new ATOM 0 HA CYS A 52 -11.712 3.938 6.360 1.00 13.33 H new ATOM 0 HB2 CYS A 52 -11.177 1.311 7.740 1.00 43.22 H new ATOM 0 HB3 CYS A 52 -12.777 2.017 7.841 1.00 43.22 H new ATOM 0 HG CYS A 52 -12.793 0.100 5.752 1.00 62.51 H new