USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 27 GLN : amide:sc= 0.766 X(o=1.4,f=0.97) USER MOD Set 1.2: A 36 THR OG1 : rot -99:sc= 0.657 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.942 K(o=-0.94,f=-3.2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 52:sc= 0.0735 USER MOD Single : A 17 ASN : amide:sc= 0.912 K(o=0.91,f=-6.6!) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00186) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.354 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.572 USER MOD Single : A 32 SER OG : rot -86:sc= 0.864 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 36:sc= -0.42 USER MOD Single : A 39 SER OG : rot 130:sc= 0.685 USER MOD Single : A 42 SER OG : rot 136:sc= 1.46 USER MOD Single : A 44 ASN : amide:sc= 0.366 K(o=0.37,f=-3.8!) USER MOD Single : A 47 CYS SG : rot -160:sc= 0.105 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 -0.274 2.544 10.589 1.00 3.43 N ATOM 88 CA SER A 6 -1.490 2.951 9.874 1.00 3.23 C ATOM 89 C SER A 6 -1.166 3.508 8.482 1.00 2.50 C ATOM 90 O SER A 6 -0.173 4.206 8.273 1.00 2.29 O ATOM 91 CB SER A 6 -2.347 3.925 10.691 1.00 3.84 C ATOM 92 OG SER A 6 -1.682 5.141 10.965 1.00 3.67 O ATOM 0 HA SER A 6 -2.089 2.051 9.734 1.00 3.23 H new ATOM 0 HB2 SER A 6 -3.269 4.134 10.148 1.00 3.84 H new ATOM 0 HB3 SER A 6 -2.631 3.452 11.631 1.00 3.84 H new ATOM 0 HG SER A 6 -2.271 5.726 11.486 1.00 3.67 H new ATOM 98 N HIS A 7 -2.039 3.223 7.518 1.00 2.29 N ATOM 99 CA HIS A 7 -1.949 3.670 6.120 1.00 1.82 C ATOM 100 C HIS A 7 -1.761 5.190 5.956 1.00 1.73 C ATOM 101 O HIS A 7 -0.948 5.633 5.150 1.00 1.45 O ATOM 102 CB HIS A 7 -3.194 3.149 5.374 1.00 2.27 C ATOM 103 CG HIS A 7 -4.547 3.575 5.918 1.00 2.99 C ATOM 104 ND1 HIS A 7 -4.808 4.109 7.188 1.00 3.24 N ATOM 105 CD2 HIS A 7 -5.736 3.416 5.272 1.00 3.88 C ATOM 106 CE1 HIS A 7 -6.138 4.294 7.257 1.00 3.96 C ATOM 107 NE2 HIS A 7 -6.718 3.881 6.120 1.00 4.39 N ATOM 0 H HIS A 7 -2.865 2.650 7.692 1.00 2.29 H new ATOM 0 HA HIS A 7 -1.043 3.251 5.682 1.00 1.82 H new ATOM 0 HB2 HIS A 7 -3.128 3.473 4.335 1.00 2.27 H new ATOM 0 HB3 HIS A 7 -3.157 2.060 5.371 1.00 2.27 H new ATOM 0 HD2 HIS A 7 -5.881 3.004 4.284 1.00 3.88 H new ATOM 0 HE1 HIS A 7 -6.662 4.713 8.103 1.00 3.96 H new ATOM 0 HE2 HIS A 7 -7.717 3.907 5.917 1.00 4.39 H new ATOM 115 N LYS A 8 -2.464 5.993 6.755 1.00 2.33 N ATOM 116 CA LYS A 8 -2.349 7.469 6.818 1.00 2.47 C ATOM 117 C LYS A 8 -1.032 7.969 7.428 1.00 2.44 C ATOM 118 O LYS A 8 -0.467 8.940 6.926 1.00 2.33 O ATOM 119 CB LYS A 8 -3.532 8.059 7.607 1.00 3.15 C ATOM 120 CG LYS A 8 -4.885 8.040 6.877 1.00 4.22 C ATOM 121 CD LYS A 8 -4.943 8.957 5.644 1.00 4.75 C ATOM 122 CE LYS A 8 -6.414 9.196 5.281 1.00 6.24 C ATOM 123 NZ LYS A 8 -6.573 9.941 4.013 1.00 7.67 N ATOM 0 H LYS A 8 -3.160 5.629 7.406 1.00 2.33 H new ATOM 0 HA LYS A 8 -2.363 7.812 5.783 1.00 2.47 H new ATOM 0 HB2 LYS A 8 -3.635 7.508 8.542 1.00 3.15 H new ATOM 0 HB3 LYS A 8 -3.294 9.090 7.869 1.00 3.15 H new ATOM 0 HG2 LYS A 8 -5.105 7.018 6.568 1.00 4.22 H new ATOM 0 HG3 LYS A 8 -5.667 8.337 7.575 1.00 4.22 H new ATOM 0 HD2 LYS A 8 -4.446 9.904 5.853 1.00 4.75 H new ATOM 0 HD3 LYS A 8 -4.416 8.499 4.807 1.00 4.75 H new ATOM 0 HE2 LYS A 8 -6.925 8.237 5.201 1.00 6.24 H new ATOM 0 HE3 LYS A 8 -6.898 9.749 6.086 1.00 6.24 H new ATOM 0 HZ1 LYS A 8 -7.585 10.076 3.814 1.00 7.67 H new ATOM 0 HZ2 LYS A 8 -6.110 10.869 4.095 1.00 7.67 H new ATOM 0 HZ3 LYS A 8 -6.136 9.403 3.237 1.00 7.67 H new ATOM 137 N ASP A 9 -0.505 7.301 8.456 1.00 2.74 N ATOM 138 CA ASP A 9 0.816 7.610 9.040 1.00 3.03 C ATOM 139 C ASP A 9 1.954 7.245 8.072 1.00 2.60 C ATOM 140 O ASP A 9 2.963 7.942 8.003 1.00 2.89 O ATOM 141 CB ASP A 9 0.938 6.855 10.369 1.00 3.67 C ATOM 142 CG ASP A 9 2.160 7.188 11.231 1.00 3.56 C ATOM 143 OD1 ASP A 9 2.646 6.262 11.928 1.00 4.12 O ATOM 144 OD2 ASP A 9 2.550 8.378 11.318 1.00 3.80 O ATOM 0 H ASP A 9 -0.980 6.524 8.915 1.00 2.74 H new ATOM 0 HA ASP A 9 0.901 8.682 9.220 1.00 3.03 H new ATOM 0 HB2 ASP A 9 0.041 7.051 10.957 1.00 3.67 H new ATOM 0 HB3 ASP A 9 0.952 5.786 10.155 1.00 3.67 H new ATOM 149 N ALA A 10 1.745 6.218 7.242 1.00 2.05 N ATOM 150 CA ALA A 10 2.585 5.883 6.093 1.00 1.71 C ATOM 151 C ALA A 10 2.266 6.702 4.817 1.00 1.40 C ATOM 152 O ALA A 10 2.879 6.476 3.776 1.00 1.45 O ATOM 153 CB ALA A 10 2.481 4.371 5.864 1.00 1.61 C ATOM 0 H ALA A 10 0.960 5.577 7.357 1.00 2.05 H new ATOM 0 HA ALA A 10 3.614 6.161 6.320 1.00 1.71 H new ATOM 0 HB1 ALA A 10 3.098 4.089 5.011 1.00 1.61 H new ATOM 0 HB2 ALA A 10 2.827 3.844 6.753 1.00 1.61 H new ATOM 0 HB3 ALA A 10 1.443 4.104 5.665 1.00 1.61 H new ATOM 159 N GLY A 11 1.318 7.647 4.857 1.00 1.47 N ATOM 160 CA GLY A 11 0.985 8.541 3.741 1.00 1.81 C ATOM 161 C GLY A 11 0.427 7.858 2.487 1.00 1.37 C ATOM 162 O GLY A 11 0.923 8.106 1.387 1.00 1.37 O ATOM 0 H GLY A 11 0.748 7.815 5.686 1.00 1.47 H new ATOM 0 HA2 GLY A 11 0.255 9.272 4.090 1.00 1.81 H new ATOM 0 HA3 GLY A 11 1.882 9.094 3.463 1.00 1.81 H new ATOM 166 N TYR A 12 -0.568 6.977 2.629 1.00 1.31 N ATOM 167 CA TYR A 12 -1.282 6.370 1.495 1.00 1.18 C ATOM 168 C TYR A 12 -2.228 7.354 0.779 1.00 1.24 C ATOM 169 O TYR A 12 -2.777 8.275 1.396 1.00 1.44 O ATOM 170 CB TYR A 12 -1.974 5.059 1.918 1.00 1.28 C ATOM 171 CG TYR A 12 -3.478 5.144 2.134 1.00 1.73 C ATOM 172 CD1 TYR A 12 -4.014 5.867 3.218 1.00 2.39 C ATOM 173 CD2 TYR A 12 -4.346 4.511 1.225 1.00 3.09 C ATOM 174 CE1 TYR A 12 -5.411 5.949 3.387 1.00 2.75 C ATOM 175 CE2 TYR A 12 -5.741 4.602 1.383 1.00 3.63 C ATOM 176 CZ TYR A 12 -6.276 5.330 2.461 1.00 2.92 C ATOM 177 OH TYR A 12 -7.623 5.421 2.598 1.00 3.57 O ATOM 0 H TYR A 12 -0.905 6.661 3.539 1.00 1.31 H new ATOM 0 HA TYR A 12 -0.536 6.111 0.744 1.00 1.18 H new ATOM 0 HB2 TYR A 12 -1.777 4.304 1.156 1.00 1.28 H new ATOM 0 HB3 TYR A 12 -1.513 4.708 2.841 1.00 1.28 H new ATOM 0 HD1 TYR A 12 -3.355 6.358 3.919 1.00 2.39 H new ATOM 0 HD2 TYR A 12 -3.937 3.950 0.398 1.00 3.09 H new ATOM 0 HE1 TYR A 12 -5.820 6.488 4.229 1.00 2.75 H new ATOM 0 HE2 TYR A 12 -6.399 4.114 0.679 1.00 3.63 H new ATOM 0 HH TYR A 12 -8.060 4.934 1.868 1.00 3.57 H new ATOM 187 N GLN A 13 -2.430 7.156 -0.526 1.00 1.18 N ATOM 188 CA GLN A 13 -3.361 7.920 -1.363 1.00 1.30 C ATOM 189 C GLN A 13 -3.825 7.089 -2.572 1.00 1.55 C ATOM 190 O GLN A 13 -3.011 6.649 -3.383 1.00 2.59 O ATOM 191 CB GLN A 13 -2.709 9.252 -1.797 1.00 1.68 C ATOM 192 CG GLN A 13 -1.423 9.101 -2.633 1.00 1.83 C ATOM 193 CD GLN A 13 -0.634 10.399 -2.755 1.00 2.31 C ATOM 194 OE1 GLN A 13 -1.140 11.436 -3.175 1.00 2.30 O ATOM 195 NE2 GLN A 13 0.635 10.389 -2.418 1.00 3.43 N ATOM 0 H GLN A 13 -1.933 6.434 -1.048 1.00 1.18 H new ATOM 0 HA GLN A 13 -4.251 8.154 -0.779 1.00 1.30 H new ATOM 0 HB2 GLN A 13 -3.435 9.825 -2.374 1.00 1.68 H new ATOM 0 HB3 GLN A 13 -2.479 9.835 -0.905 1.00 1.68 H new ATOM 0 HG2 GLN A 13 -0.789 8.339 -2.180 1.00 1.83 H new ATOM 0 HG3 GLN A 13 -1.684 8.746 -3.630 1.00 1.83 H new ATOM 0 HE21 GLN A 13 1.063 9.532 -2.068 1.00 3.43 H new ATOM 0 HE22 GLN A 13 1.193 11.238 -2.506 1.00 3.43 H new ATOM 204 N GLU A 14 -5.138 6.949 -2.773 1.00 1.26 N ATOM 205 CA GLU A 14 -5.720 6.160 -3.879 1.00 1.61 C ATOM 206 C GLU A 14 -5.695 6.906 -5.241 1.00 1.57 C ATOM 207 O GLU A 14 -6.579 6.738 -6.085 1.00 1.84 O ATOM 208 CB GLU A 14 -7.094 5.561 -3.479 1.00 2.23 C ATOM 209 CG GLU A 14 -6.956 4.492 -2.377 1.00 3.33 C ATOM 210 CD GLU A 14 -8.291 3.833 -1.979 1.00 4.20 C ATOM 211 OE1 GLU A 14 -8.944 4.306 -1.017 1.00 4.23 O ATOM 212 OE2 GLU A 14 -8.666 2.786 -2.565 1.00 5.53 O ATOM 0 H GLU A 14 -5.839 7.381 -2.171 1.00 1.26 H new ATOM 0 HA GLU A 14 -5.070 5.303 -4.055 1.00 1.61 H new ATOM 0 HB2 GLU A 14 -7.750 6.359 -3.131 1.00 2.23 H new ATOM 0 HB3 GLU A 14 -7.567 5.119 -4.356 1.00 2.23 H new ATOM 0 HG2 GLU A 14 -6.267 3.719 -2.718 1.00 3.33 H new ATOM 0 HG3 GLU A 14 -6.510 4.949 -1.494 1.00 3.33 H new ATOM 219 N SER A 15 -4.650 7.708 -5.477 1.00 1.67 N ATOM 220 CA SER A 15 -4.236 8.301 -6.764 1.00 2.10 C ATOM 221 C SER A 15 -2.744 7.994 -7.030 1.00 2.13 C ATOM 222 O SER A 15 -1.904 8.903 -6.998 1.00 2.73 O ATOM 223 CB SER A 15 -4.559 9.806 -6.809 1.00 2.42 C ATOM 224 OG SER A 15 -3.986 10.536 -5.730 1.00 3.28 O ATOM 0 H SER A 15 -4.023 7.983 -4.721 1.00 1.67 H new ATOM 0 HA SER A 15 -4.808 7.846 -7.573 1.00 2.10 H new ATOM 0 HB2 SER A 15 -4.199 10.220 -7.751 1.00 2.42 H new ATOM 0 HB3 SER A 15 -5.641 9.939 -6.795 1.00 2.42 H new ATOM 0 HG SER A 15 -3.029 10.335 -5.671 1.00 3.28 H new ATOM 230 N PRO A 16 -2.379 6.707 -7.205 1.00 1.66 N ATOM 231 CA PRO A 16 -1.033 6.187 -6.942 1.00 1.62 C ATOM 232 C PRO A 16 0.003 6.402 -8.061 1.00 1.47 C ATOM 233 O PRO A 16 -0.307 6.914 -9.142 1.00 1.69 O ATOM 234 CB PRO A 16 -1.265 4.694 -6.685 1.00 1.89 C ATOM 235 CG PRO A 16 -2.425 4.360 -7.613 1.00 1.53 C ATOM 236 CD PRO A 16 -3.297 5.594 -7.431 1.00 1.50 C ATOM 0 HA PRO A 16 -0.586 6.729 -6.109 1.00 1.62 H new ATOM 0 HB2 PRO A 16 -0.379 4.103 -6.918 1.00 1.89 H new ATOM 0 HB3 PRO A 16 -1.514 4.498 -5.642 1.00 1.89 H new ATOM 0 HG2 PRO A 16 -2.104 4.229 -8.646 1.00 1.53 H new ATOM 0 HG3 PRO A 16 -2.938 3.444 -7.320 1.00 1.53 H new ATOM 0 HD2 PRO A 16 -3.913 5.770 -8.313 1.00 1.50 H new ATOM 0 HD3 PRO A 16 -3.976 5.471 -6.587 1.00 1.50 H new ATOM 244 N ASN A 17 1.243 5.968 -7.808 1.00 1.54 N ATOM 245 CA ASN A 17 2.286 5.794 -8.824 1.00 2.13 C ATOM 246 C ASN A 17 1.873 4.765 -9.901 1.00 2.45 C ATOM 247 O ASN A 17 1.285 3.729 -9.581 1.00 3.17 O ATOM 248 CB ASN A 17 3.590 5.360 -8.127 1.00 2.68 C ATOM 249 CG ASN A 17 4.716 5.175 -9.128 1.00 3.80 C ATOM 250 OD1 ASN A 17 5.063 4.067 -9.507 1.00 4.70 O ATOM 251 ND2 ASN A 17 5.256 6.246 -9.651 1.00 4.40 N ATOM 0 H ASN A 17 1.556 5.722 -6.869 1.00 1.54 H new ATOM 0 HA ASN A 17 2.437 6.743 -9.338 1.00 2.13 H new ATOM 0 HB2 ASN A 17 3.877 6.109 -7.389 1.00 2.68 H new ATOM 0 HB3 ASN A 17 3.423 4.428 -7.588 1.00 2.68 H new ATOM 0 HD21 ASN A 17 5.968 6.156 -10.376 1.00 4.40 H new ATOM 0 HD22 ASN A 17 4.965 7.171 -9.334 1.00 4.40 H new ATOM 258 N GLY A 18 2.211 5.023 -11.168 1.00 2.53 N ATOM 259 CA GLY A 18 1.857 4.145 -12.291 1.00 3.02 C ATOM 260 C GLY A 18 2.601 2.803 -12.332 1.00 2.74 C ATOM 261 O GLY A 18 2.017 1.800 -12.755 1.00 3.50 O ATOM 0 H GLY A 18 2.740 5.850 -11.446 1.00 2.53 H new ATOM 0 HA2 GLY A 18 0.786 3.947 -12.253 1.00 3.02 H new ATOM 0 HA3 GLY A 18 2.050 4.678 -13.222 1.00 3.02 H new ATOM 265 N ALA A 19 3.857 2.761 -11.872 1.00 2.01 N ATOM 266 CA ALA A 19 4.719 1.579 -11.909 1.00 1.93 C ATOM 267 C ALA A 19 4.522 0.663 -10.688 1.00 1.78 C ATOM 268 O ALA A 19 4.136 -0.498 -10.843 1.00 2.11 O ATOM 269 CB ALA A 19 6.180 2.025 -12.068 1.00 1.96 C ATOM 0 H ALA A 19 4.312 3.572 -11.453 1.00 2.01 H new ATOM 0 HA ALA A 19 4.437 0.973 -12.770 1.00 1.93 H new ATOM 0 HB1 ALA A 19 6.827 1.148 -12.096 1.00 1.96 H new ATOM 0 HB2 ALA A 19 6.290 2.587 -12.995 1.00 1.96 H new ATOM 0 HB3 ALA A 19 6.461 2.657 -11.225 1.00 1.96 H new ATOM 275 N LYS A 20 4.738 1.181 -9.471 1.00 1.59 N ATOM 276 CA LYS A 20 4.695 0.417 -8.211 1.00 1.53 C ATOM 277 C LYS A 20 3.744 1.037 -7.184 1.00 1.28 C ATOM 278 O LYS A 20 4.171 1.692 -6.237 1.00 2.28 O ATOM 279 CB LYS A 20 6.116 0.234 -7.638 1.00 2.21 C ATOM 280 CG LYS A 20 7.010 -0.748 -8.409 1.00 3.13 C ATOM 281 CD LYS A 20 6.479 -2.193 -8.425 1.00 4.65 C ATOM 282 CE LYS A 20 7.565 -3.223 -8.763 1.00 5.49 C ATOM 283 NZ LYS A 20 8.155 -2.997 -10.101 1.00 5.99 N ATOM 0 H LYS A 20 4.953 2.168 -9.329 1.00 1.59 H new ATOM 0 HA LYS A 20 4.292 -0.569 -8.441 1.00 1.53 H new ATOM 0 HB2 LYS A 20 6.608 1.206 -7.613 1.00 2.21 H new ATOM 0 HB3 LYS A 20 6.033 -0.108 -6.606 1.00 2.21 H new ATOM 0 HG2 LYS A 20 7.116 -0.399 -9.436 1.00 3.13 H new ATOM 0 HG3 LYS A 20 8.006 -0.742 -7.966 1.00 3.13 H new ATOM 0 HD2 LYS A 20 6.052 -2.429 -7.450 1.00 4.65 H new ATOM 0 HD3 LYS A 20 5.672 -2.270 -9.154 1.00 4.65 H new ATOM 0 HE2 LYS A 20 8.351 -3.179 -8.009 1.00 5.49 H new ATOM 0 HE3 LYS A 20 7.138 -4.225 -8.721 1.00 5.49 H new ATOM 0 HZ1 LYS A 20 8.871 -3.726 -10.292 1.00 5.99 H new ATOM 0 HZ2 LYS A 20 7.408 -3.047 -10.823 1.00 5.99 H new ATOM 0 HZ3 LYS A 20 8.601 -2.058 -10.130 1.00 5.99 H new ATOM 297 N ARG A 21 2.450 0.759 -7.341 1.00 0.75 N ATOM 298 CA ARG A 21 1.454 0.852 -6.257 1.00 0.77 C ATOM 299 C ARG A 21 1.378 -0.472 -5.478 1.00 0.56 C ATOM 300 O ARG A 21 2.098 -1.423 -5.793 1.00 0.73 O ATOM 301 CB ARG A 21 0.114 1.305 -6.863 1.00 1.29 C ATOM 302 CG ARG A 21 -0.714 0.167 -7.477 1.00 1.51 C ATOM 303 CD ARG A 21 -1.709 0.687 -8.519 1.00 2.15 C ATOM 304 NE ARG A 21 -1.031 1.049 -9.774 1.00 3.13 N ATOM 305 CZ ARG A 21 -1.608 1.460 -10.885 1.00 4.19 C ATOM 306 NH1 ARG A 21 -2.884 1.718 -10.960 1.00 4.75 N ATOM 307 NH2 ARG A 21 -0.905 1.594 -11.970 1.00 5.14 N ATOM 0 H ARG A 21 2.053 0.459 -8.231 1.00 0.75 H new ATOM 0 HA ARG A 21 1.745 1.599 -5.519 1.00 0.77 H new ATOM 0 HB2 ARG A 21 -0.477 1.792 -6.087 1.00 1.29 H new ATOM 0 HB3 ARG A 21 0.310 2.053 -7.631 1.00 1.29 H new ATOM 0 HG2 ARG A 21 -0.046 -0.559 -7.942 1.00 1.51 H new ATOM 0 HG3 ARG A 21 -1.254 -0.356 -6.688 1.00 1.51 H new ATOM 0 HD2 ARG A 21 -2.462 -0.075 -8.717 1.00 2.15 H new ATOM 0 HD3 ARG A 21 -2.233 1.557 -8.122 1.00 2.15 H new ATOM 0 HE ARG A 21 -0.014 0.974 -9.785 1.00 3.13 H new ATOM 0 HH11 ARG A 21 -3.477 1.604 -10.138 1.00 4.75 H new ATOM 0 HH12 ARG A 21 -3.289 2.034 -11.841 1.00 4.75 H new ATOM 0 HH21 ARG A 21 0.092 1.381 -11.961 1.00 5.14 H new ATOM 0 HH22 ARG A 21 -1.351 1.912 -12.831 1.00 5.14 H new ATOM 321 N CYS A 22 0.486 -0.565 -4.493 1.00 0.57 N ATOM 322 CA CYS A 22 0.062 -1.829 -3.882 1.00 0.59 C ATOM 323 C CYS A 22 -0.331 -2.914 -4.924 1.00 1.00 C ATOM 324 O CYS A 22 -0.456 -2.659 -6.123 1.00 1.52 O ATOM 325 CB CYS A 22 -1.076 -1.482 -2.916 1.00 0.64 C ATOM 326 SG CYS A 22 -0.702 -0.095 -1.819 1.00 0.76 S ATOM 0 H CYS A 22 0.027 0.251 -4.088 1.00 0.57 H new ATOM 0 HA CYS A 22 0.892 -2.288 -3.345 1.00 0.59 H new ATOM 0 HB2 CYS A 22 -1.971 -1.247 -3.492 1.00 0.64 H new ATOM 0 HB3 CYS A 22 -1.308 -2.359 -2.312 1.00 0.64 H new ATOM 0 HG CYS A 22 -1.719 0.129 -1.040 1.00 0.76 H new ATOM 331 N GLY A 23 -0.460 -4.170 -4.502 1.00 1.64 N ATOM 332 CA GLY A 23 -0.606 -5.325 -5.405 1.00 2.09 C ATOM 333 C GLY A 23 0.724 -5.791 -6.020 1.00 2.10 C ATOM 334 O GLY A 23 1.037 -6.980 -5.960 1.00 2.58 O ATOM 0 H GLY A 23 -0.467 -4.424 -3.514 1.00 1.64 H new ATOM 0 HA2 GLY A 23 -1.053 -6.153 -4.855 1.00 2.09 H new ATOM 0 HA3 GLY A 23 -1.297 -5.065 -6.207 1.00 2.09 H new ATOM 338 N THR A 24 1.538 -4.853 -6.525 1.00 1.79 N ATOM 339 CA THR A 24 2.856 -5.111 -7.148 1.00 2.07 C ATOM 340 C THR A 24 4.049 -4.531 -6.362 1.00 2.07 C ATOM 341 O THR A 24 5.190 -4.938 -6.586 1.00 2.77 O ATOM 342 CB THR A 24 2.834 -4.658 -8.624 1.00 2.17 C ATOM 343 OG1 THR A 24 4.020 -4.997 -9.312 1.00 2.86 O ATOM 344 CG2 THR A 24 2.638 -3.151 -8.784 1.00 2.11 C ATOM 0 H THR A 24 1.295 -3.862 -6.514 1.00 1.79 H new ATOM 0 HA THR A 24 3.023 -6.188 -7.116 1.00 2.07 H new ATOM 0 HB THR A 24 1.983 -5.189 -9.051 1.00 2.17 H new ATOM 0 HG1 THR A 24 3.958 -4.691 -10.241 1.00 2.86 H new ATOM 0 HG21 THR A 24 2.631 -2.895 -9.844 1.00 2.11 H new ATOM 0 HG22 THR A 24 1.690 -2.858 -8.334 1.00 2.11 H new ATOM 0 HG23 THR A 24 3.453 -2.623 -8.289 1.00 2.11 H new ATOM 352 N CYS A 25 3.813 -3.637 -5.390 1.00 1.65 N ATOM 353 CA CYS A 25 4.805 -3.187 -4.401 1.00 1.67 C ATOM 354 C CYS A 25 5.493 -4.365 -3.697 1.00 2.12 C ATOM 355 O CYS A 25 4.857 -5.371 -3.359 1.00 3.57 O ATOM 356 CB CYS A 25 4.114 -2.278 -3.371 1.00 1.27 C ATOM 357 SG CYS A 25 5.155 -1.828 -1.963 1.00 1.30 S ATOM 0 H CYS A 25 2.902 -3.195 -5.267 1.00 1.65 H new ATOM 0 HA CYS A 25 5.582 -2.632 -4.926 1.00 1.67 H new ATOM 0 HB2 CYS A 25 3.784 -1.367 -3.870 1.00 1.27 H new ATOM 0 HB3 CYS A 25 3.220 -2.780 -3.002 1.00 1.27 H new ATOM 0 HG CYS A 25 4.485 -1.061 -1.155 1.00 1.30 H new ATOM 362 N ARG A 26 6.790 -4.217 -3.405 1.00 1.58 N ATOM 363 CA ARG A 26 7.593 -5.215 -2.676 1.00 1.76 C ATOM 364 C ARG A 26 7.130 -5.399 -1.224 1.00 1.38 C ATOM 365 O ARG A 26 7.476 -6.393 -0.592 1.00 2.03 O ATOM 366 CB ARG A 26 9.074 -4.816 -2.788 1.00 2.33 C ATOM 367 CG ARG A 26 10.038 -5.899 -2.292 1.00 3.17 C ATOM 368 CD ARG A 26 11.487 -5.487 -2.563 1.00 3.07 C ATOM 369 NE ARG A 26 12.440 -6.442 -1.968 1.00 3.85 N ATOM 370 CZ ARG A 26 13.197 -6.239 -0.905 1.00 4.07 C ATOM 371 NH1 ARG A 26 13.021 -5.228 -0.108 1.00 4.23 N ATOM 372 NH2 ARG A 26 14.148 -7.069 -0.601 1.00 5.10 N ATOM 0 H ARG A 26 7.323 -3.389 -3.671 1.00 1.58 H new ATOM 0 HA ARG A 26 7.453 -6.196 -3.130 1.00 1.76 H new ATOM 0 HB2 ARG A 26 9.302 -4.586 -3.829 1.00 2.33 H new ATOM 0 HB3 ARG A 26 9.240 -3.903 -2.216 1.00 2.33 H new ATOM 0 HG2 ARG A 26 9.893 -6.063 -1.224 1.00 3.17 H new ATOM 0 HG3 ARG A 26 9.822 -6.844 -2.791 1.00 3.17 H new ATOM 0 HD2 ARG A 26 11.654 -5.427 -3.638 1.00 3.07 H new ATOM 0 HD3 ARG A 26 11.666 -4.492 -2.156 1.00 3.07 H new ATOM 0 HE ARG A 26 12.523 -7.351 -2.423 1.00 3.85 H new ATOM 0 HH11 ARG A 26 12.276 -4.556 -0.293 1.00 4.23 H new ATOM 0 HH12 ARG A 26 13.627 -5.106 0.703 1.00 4.23 H new ATOM 0 HH21 ARG A 26 14.317 -7.888 -1.186 1.00 5.10 H new ATOM 0 HH22 ARG A 26 14.727 -6.902 0.222 1.00 5.10 H new ATOM 386 N GLN A 27 6.318 -4.485 -0.695 1.00 1.07 N ATOM 387 CA GLN A 27 5.715 -4.575 0.639 1.00 1.76 C ATOM 388 C GLN A 27 4.242 -5.026 0.624 1.00 1.57 C ATOM 389 O GLN A 27 3.671 -5.240 1.691 1.00 2.62 O ATOM 390 CB GLN A 27 5.893 -3.228 1.344 1.00 2.76 C ATOM 391 CG GLN A 27 7.356 -2.923 1.705 1.00 3.71 C ATOM 392 CD GLN A 27 7.832 -3.681 2.939 1.00 3.82 C ATOM 393 OE1 GLN A 27 8.556 -4.675 2.865 1.00 3.51 O ATOM 394 NE2 GLN A 27 7.442 -3.225 4.107 1.00 5.14 N ATOM 0 H GLN A 27 6.052 -3.636 -1.195 1.00 1.07 H new ATOM 0 HA GLN A 27 6.233 -5.358 1.193 1.00 1.76 H new ATOM 0 HB2 GLN A 27 5.511 -2.435 0.701 1.00 2.76 H new ATOM 0 HB3 GLN A 27 5.291 -3.218 2.253 1.00 2.76 H new ATOM 0 HG2 GLN A 27 7.995 -3.178 0.859 1.00 3.71 H new ATOM 0 HG3 GLN A 27 7.467 -1.852 1.877 1.00 3.71 H new ATOM 0 HE21 GLN A 27 6.843 -2.401 4.159 1.00 5.14 H new ATOM 0 HE22 GLN A 27 7.739 -3.694 4.963 1.00 5.14 H new ATOM 403 N PHE A 28 3.630 -5.243 -0.547 1.00 0.91 N ATOM 404 CA PHE A 28 2.277 -5.802 -0.635 1.00 0.82 C ATOM 405 C PHE A 28 2.215 -7.245 -0.107 1.00 0.96 C ATOM 406 O PHE A 28 3.211 -7.983 -0.144 1.00 1.44 O ATOM 407 CB PHE A 28 1.772 -5.735 -2.083 1.00 0.96 C ATOM 408 CG PHE A 28 0.372 -6.293 -2.255 1.00 0.83 C ATOM 409 CD1 PHE A 28 -0.734 -5.596 -1.730 1.00 2.08 C ATOM 410 CD2 PHE A 28 0.177 -7.540 -2.881 1.00 2.07 C ATOM 411 CE1 PHE A 28 -2.030 -6.127 -1.865 1.00 2.22 C ATOM 412 CE2 PHE A 28 -1.116 -8.077 -3.002 1.00 2.03 C ATOM 413 CZ PHE A 28 -2.221 -7.365 -2.505 1.00 1.06 C ATOM 0 H PHE A 28 4.055 -5.038 -1.451 1.00 0.91 H new ATOM 0 HA PHE A 28 1.627 -5.199 -0.001 1.00 0.82 H new ATOM 0 HB2 PHE A 28 1.786 -4.698 -2.418 1.00 0.96 H new ATOM 0 HB3 PHE A 28 2.458 -6.287 -2.726 1.00 0.96 H new ATOM 0 HD1 PHE A 28 -0.587 -4.653 -1.224 1.00 2.08 H new ATOM 0 HD2 PHE A 28 1.024 -8.085 -3.269 1.00 2.07 H new ATOM 0 HE1 PHE A 28 -2.879 -5.584 -1.477 1.00 2.22 H new ATOM 0 HE2 PHE A 28 -1.260 -9.036 -3.477 1.00 2.03 H new ATOM 0 HZ PHE A 28 -3.217 -7.768 -2.614 1.00 1.06 H new ATOM 423 N ARG A 29 1.030 -7.689 0.327 1.00 0.90 N ATOM 424 CA ARG A 29 0.775 -9.057 0.789 1.00 1.08 C ATOM 425 C ARG A 29 -0.619 -9.558 0.343 1.00 1.02 C ATOM 426 O ARG A 29 -1.604 -8.872 0.593 1.00 1.23 O ATOM 427 CB ARG A 29 0.963 -9.046 2.321 1.00 1.17 C ATOM 428 CG ARG A 29 0.825 -10.415 2.987 1.00 1.62 C ATOM 429 CD ARG A 29 1.937 -11.374 2.541 1.00 2.99 C ATOM 430 NE ARG A 29 1.661 -12.763 2.931 1.00 3.71 N ATOM 431 CZ ARG A 29 1.927 -13.851 2.233 1.00 5.12 C ATOM 432 NH1 ARG A 29 2.569 -13.850 1.100 1.00 6.28 N ATOM 433 NH2 ARG A 29 1.516 -15.002 2.660 1.00 5.72 N ATOM 0 H ARG A 29 0.203 -7.093 0.367 1.00 0.90 H new ATOM 0 HA ARG A 29 1.471 -9.766 0.341 1.00 1.08 H new ATOM 0 HB2 ARG A 29 1.949 -8.642 2.550 1.00 1.17 H new ATOM 0 HB3 ARG A 29 0.231 -8.368 2.759 1.00 1.17 H new ATOM 0 HG2 ARG A 29 0.857 -10.298 4.070 1.00 1.62 H new ATOM 0 HG3 ARG A 29 -0.147 -10.844 2.741 1.00 1.62 H new ATOM 0 HD2 ARG A 29 2.050 -11.318 1.458 1.00 2.99 H new ATOM 0 HD3 ARG A 29 2.884 -11.057 2.977 1.00 2.99 H new ATOM 0 HE ARG A 29 1.216 -12.901 3.838 1.00 3.71 H new ATOM 0 HH11 ARG A 29 2.899 -12.971 0.702 1.00 6.28 H new ATOM 0 HH12 ARG A 29 2.742 -14.728 0.611 1.00 6.28 H new ATOM 0 HH21 ARG A 29 0.990 -15.064 3.531 1.00 5.72 H new ATOM 0 HH22 ARG A 29 1.718 -15.846 2.125 1.00 5.72 H new ATOM 447 N PRO A 30 -0.767 -10.739 -0.281 1.00 0.95 N ATOM 448 CA PRO A 30 -2.087 -11.302 -0.604 1.00 1.02 C ATOM 449 C PRO A 30 -2.943 -11.628 0.643 1.00 1.13 C ATOM 450 O PRO A 30 -2.373 -11.895 1.705 1.00 1.26 O ATOM 451 CB PRO A 30 -1.797 -12.569 -1.421 1.00 1.38 C ATOM 452 CG PRO A 30 -0.425 -12.291 -2.034 1.00 1.45 C ATOM 453 CD PRO A 30 0.280 -11.515 -0.925 1.00 1.18 C ATOM 0 HA PRO A 30 -2.682 -10.573 -1.154 1.00 1.02 H new ATOM 0 HB2 PRO A 30 -1.783 -13.458 -0.791 1.00 1.38 H new ATOM 0 HB3 PRO A 30 -2.554 -12.734 -2.188 1.00 1.38 H new ATOM 0 HG2 PRO A 30 0.102 -13.212 -2.284 1.00 1.45 H new ATOM 0 HG3 PRO A 30 -0.501 -11.708 -2.952 1.00 1.45 H new ATOM 0 HD2 PRO A 30 0.763 -12.189 -0.218 1.00 1.18 H new ATOM 0 HD3 PRO A 30 1.058 -10.868 -1.330 1.00 1.18 H new ATOM 461 N PRO A 31 -4.291 -11.687 0.541 1.00 1.28 N ATOM 462 CA PRO A 31 -5.120 -11.381 -0.635 1.00 1.40 C ATOM 463 C PRO A 31 -5.234 -9.889 -0.992 1.00 1.16 C ATOM 464 O PRO A 31 -5.178 -9.558 -2.181 1.00 1.19 O ATOM 465 CB PRO A 31 -6.510 -11.961 -0.327 1.00 1.87 C ATOM 466 CG PRO A 31 -6.230 -13.051 0.701 1.00 1.70 C ATOM 467 CD PRO A 31 -5.091 -12.432 1.505 1.00 1.49 C ATOM 0 HA PRO A 31 -4.646 -11.821 -1.513 1.00 1.40 H new ATOM 0 HB2 PRO A 31 -7.182 -11.200 0.070 1.00 1.87 H new ATOM 0 HB3 PRO A 31 -6.981 -12.367 -1.222 1.00 1.87 H new ATOM 0 HG2 PRO A 31 -7.101 -13.262 1.321 1.00 1.70 H new ATOM 0 HG3 PRO A 31 -5.937 -13.990 0.232 1.00 1.70 H new ATOM 0 HD2 PRO A 31 -5.474 -11.776 2.287 1.00 1.49 H new ATOM 0 HD3 PRO A 31 -4.496 -13.201 1.998 1.00 1.49 H new ATOM 475 N SER A 32 -5.369 -9.004 0.006 1.00 1.12 N ATOM 476 CA SER A 32 -5.361 -7.533 -0.128 1.00 1.29 C ATOM 477 C SER A 32 -4.845 -6.871 1.163 1.00 1.10 C ATOM 478 O SER A 32 -5.544 -6.116 1.844 1.00 1.16 O ATOM 479 CB SER A 32 -6.742 -7.003 -0.543 1.00 2.02 C ATOM 480 OG SER A 32 -6.608 -5.758 -1.215 1.00 4.01 O ATOM 0 H SER A 32 -5.492 -9.303 0.973 1.00 1.12 H new ATOM 0 HA SER A 32 -4.670 -7.265 -0.928 1.00 1.29 H new ATOM 0 HB2 SER A 32 -7.236 -7.725 -1.194 1.00 2.02 H new ATOM 0 HB3 SER A 32 -7.373 -6.883 0.337 1.00 2.02 H new ATOM 0 HG SER A 32 -6.586 -5.032 -0.557 1.00 4.01 H new ATOM 486 N SER A 33 -3.611 -7.216 1.523 1.00 0.94 N ATOM 487 CA SER A 33 -2.892 -6.865 2.755 1.00 0.87 C ATOM 488 C SER A 33 -1.551 -6.173 2.443 1.00 0.81 C ATOM 489 O SER A 33 -1.146 -6.039 1.289 1.00 0.83 O ATOM 490 CB SER A 33 -2.637 -8.136 3.584 1.00 1.02 C ATOM 491 OG SER A 33 -3.832 -8.775 3.991 1.00 1.12 O ATOM 0 H SER A 33 -3.036 -7.797 0.912 1.00 0.94 H new ATOM 0 HA SER A 33 -3.510 -6.169 3.323 1.00 0.87 H new ATOM 0 HB2 SER A 33 -2.040 -8.833 2.997 1.00 1.02 H new ATOM 0 HB3 SER A 33 -2.050 -7.878 4.466 1.00 1.02 H new ATOM 0 HG SER A 33 -3.614 -9.576 4.512 1.00 1.12 H new ATOM 497 N CYS A 34 -0.833 -5.732 3.475 1.00 0.98 N ATOM 498 CA CYS A 34 0.504 -5.142 3.378 1.00 1.02 C ATOM 499 C CYS A 34 1.412 -5.560 4.548 1.00 1.27 C ATOM 500 O CYS A 34 0.948 -6.065 5.578 1.00 1.41 O ATOM 501 CB CYS A 34 0.325 -3.625 3.259 1.00 1.00 C ATOM 502 SG CYS A 34 1.873 -2.728 3.108 1.00 1.12 S ATOM 0 H CYS A 34 -1.176 -5.777 4.434 1.00 0.98 H new ATOM 0 HA CYS A 34 1.023 -5.514 2.495 1.00 1.02 H new ATOM 0 HB2 CYS A 34 -0.297 -3.408 2.391 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.212 -3.261 4.135 1.00 1.00 H new ATOM 0 HG CYS A 34 2.713 -3.427 2.403 1.00 1.12 H new ATOM 507 N ILE A 35 2.717 -5.362 4.354 1.00 1.65 N ATOM 508 CA ILE A 35 3.800 -5.525 5.336 1.00 2.13 C ATOM 509 C ILE A 35 4.161 -4.173 5.976 1.00 2.17 C ATOM 510 O ILE A 35 4.495 -4.114 7.164 1.00 2.51 O ATOM 511 CB ILE A 35 5.031 -6.181 4.660 1.00 2.47 C ATOM 512 CG1 ILE A 35 4.714 -7.526 3.964 1.00 2.78 C ATOM 513 CG2 ILE A 35 6.181 -6.384 5.664 1.00 3.16 C ATOM 514 CD1 ILE A 35 4.085 -8.605 4.857 1.00 2.45 C ATOM 0 H ILE A 35 3.073 -5.063 3.446 1.00 1.65 H new ATOM 0 HA ILE A 35 3.460 -6.183 6.136 1.00 2.13 H new ATOM 0 HB ILE A 35 5.338 -5.479 3.885 1.00 2.47 H new ATOM 0 HG12 ILE A 35 4.040 -7.332 3.130 1.00 2.78 H new ATOM 0 HG13 ILE A 35 5.638 -7.922 3.542 1.00 2.78 H new ATOM 0 HG21 ILE A 35 7.029 -6.846 5.158 1.00 3.16 H new ATOM 0 HG22 ILE A 35 6.483 -5.419 6.071 1.00 3.16 H new ATOM 0 HG23 ILE A 35 5.846 -7.031 6.475 1.00 3.16 H new ATOM 0 HD11 ILE A 35 3.905 -9.505 4.269 1.00 2.45 H new ATOM 0 HD12 ILE A 35 4.763 -8.838 5.678 1.00 2.45 H new ATOM 0 HD13 ILE A 35 3.140 -8.239 5.259 1.00 2.45 H new ATOM 526 N THR A 36 4.051 -3.074 5.222 1.00 1.95 N ATOM 527 CA THR A 36 4.251 -1.709 5.731 1.00 2.03 C ATOM 528 C THR A 36 3.056 -1.257 6.561 1.00 2.11 C ATOM 529 O THR A 36 3.259 -0.711 7.651 1.00 2.54 O ATOM 530 CB THR A 36 4.438 -0.708 4.582 1.00 1.80 C ATOM 531 OG1 THR A 36 5.489 -1.108 3.743 1.00 2.26 O ATOM 532 CG2 THR A 36 4.797 0.701 5.044 1.00 2.20 C ATOM 0 H THR A 36 3.818 -3.106 4.229 1.00 1.95 H new ATOM 0 HA THR A 36 5.149 -1.732 6.349 1.00 2.03 H new ATOM 0 HB THR A 36 3.473 -0.693 4.075 1.00 1.80 H new ATOM 0 HG1 THR A 36 6.300 -0.608 3.973 1.00 2.26 H new ATOM 0 HG21 THR A 36 4.913 1.350 4.176 1.00 2.20 H new ATOM 0 HG22 THR A 36 4.003 1.088 5.683 1.00 2.20 H new ATOM 0 HG23 THR A 36 5.732 0.673 5.603 1.00 2.20 H new ATOM 540 N VAL A 37 1.831 -1.485 6.060 1.00 1.84 N ATOM 541 CA VAL A 37 0.598 -0.917 6.629 1.00 1.95 C ATOM 542 C VAL A 37 -0.423 -1.963 7.083 1.00 1.82 C ATOM 543 O VAL A 37 -0.537 -3.064 6.543 1.00 1.57 O ATOM 544 CB VAL A 37 -0.053 0.153 5.727 1.00 1.95 C ATOM 545 CG1 VAL A 37 0.962 1.208 5.273 1.00 3.55 C ATOM 546 CG2 VAL A 37 -0.751 -0.406 4.487 1.00 1.94 C ATOM 0 H VAL A 37 1.667 -2.073 5.243 1.00 1.84 H new ATOM 0 HA VAL A 37 0.935 -0.412 7.534 1.00 1.95 H new ATOM 0 HB VAL A 37 -0.816 0.603 6.362 1.00 1.95 H new ATOM 0 HG11 VAL A 37 0.464 1.943 4.640 1.00 3.55 H new ATOM 0 HG12 VAL A 37 1.384 1.707 6.146 1.00 3.55 H new ATOM 0 HG13 VAL A 37 1.761 0.726 4.710 1.00 3.55 H new ATOM 0 HG21 VAL A 37 -1.180 0.414 3.911 1.00 1.94 H new ATOM 0 HG22 VAL A 37 -0.027 -0.942 3.873 1.00 1.94 H new ATOM 0 HG23 VAL A 37 -1.544 -1.089 4.792 1.00 1.94 H new ATOM 556 N GLU A 38 -1.188 -1.599 8.105 1.00 2.06 N ATOM 557 CA GLU A 38 -2.210 -2.436 8.730 1.00 2.07 C ATOM 558 C GLU A 38 -3.321 -2.837 7.751 1.00 1.88 C ATOM 559 O GLU A 38 -3.839 -2.018 6.988 1.00 1.93 O ATOM 560 CB GLU A 38 -2.755 -1.673 9.937 1.00 2.45 C ATOM 561 CG GLU A 38 -3.618 -2.552 10.853 1.00 2.58 C ATOM 562 CD GLU A 38 -4.076 -1.776 12.090 1.00 2.88 C ATOM 563 OE1 GLU A 38 -3.464 -1.934 13.172 1.00 4.07 O ATOM 564 OE2 GLU A 38 -5.048 -0.987 11.988 1.00 2.90 O ATOM 0 H GLU A 38 -1.112 -0.679 8.539 1.00 2.06 H new ATOM 0 HA GLU A 38 -1.766 -3.379 9.051 1.00 2.07 H new ATOM 0 HB2 GLU A 38 -1.922 -1.266 10.510 1.00 2.45 H new ATOM 0 HB3 GLU A 38 -3.347 -0.826 9.589 1.00 2.45 H new ATOM 0 HG2 GLU A 38 -4.488 -2.912 10.303 1.00 2.58 H new ATOM 0 HG3 GLU A 38 -3.050 -3.430 11.160 1.00 2.58 H new ATOM 571 N SER A 39 -3.687 -4.118 7.778 1.00 1.80 N ATOM 572 CA SER A 39 -4.514 -4.767 6.751 1.00 1.75 C ATOM 573 C SER A 39 -5.956 -5.043 7.221 1.00 2.07 C ATOM 574 O SER A 39 -6.180 -5.144 8.435 1.00 2.36 O ATOM 575 CB SER A 39 -3.797 -6.047 6.314 1.00 1.97 C ATOM 576 OG SER A 39 -2.532 -5.689 5.784 1.00 2.98 O ATOM 0 H SER A 39 -3.413 -4.751 8.529 1.00 1.80 H new ATOM 0 HA SER A 39 -4.627 -4.090 5.904 1.00 1.75 H new ATOM 0 HB2 SER A 39 -3.677 -6.723 7.161 1.00 1.97 H new ATOM 0 HB3 SER A 39 -4.387 -6.576 5.565 1.00 1.97 H new ATOM 0 HG SER A 39 -1.835 -6.237 6.202 1.00 2.98 H new ATOM 582 N PRO A 40 -6.941 -5.184 6.307 1.00 2.16 N ATOM 583 CA PRO A 40 -6.824 -5.101 4.845 1.00 1.96 C ATOM 584 C PRO A 40 -6.655 -3.664 4.321 1.00 1.71 C ATOM 585 O PRO A 40 -6.962 -2.687 5.016 1.00 1.93 O ATOM 586 CB PRO A 40 -8.099 -5.756 4.305 1.00 2.42 C ATOM 587 CG PRO A 40 -9.137 -5.432 5.377 1.00 2.71 C ATOM 588 CD PRO A 40 -8.321 -5.494 6.667 1.00 2.63 C ATOM 0 HA PRO A 40 -5.921 -5.607 4.505 1.00 1.96 H new ATOM 0 HB2 PRO A 40 -8.381 -5.348 3.334 1.00 2.42 H new ATOM 0 HB3 PRO A 40 -7.976 -6.831 4.175 1.00 2.42 H new ATOM 0 HG2 PRO A 40 -9.581 -4.448 5.226 1.00 2.71 H new ATOM 0 HG3 PRO A 40 -9.954 -6.153 5.380 1.00 2.71 H new ATOM 0 HD2 PRO A 40 -8.699 -4.780 7.399 1.00 2.63 H new ATOM 0 HD3 PRO A 40 -8.390 -6.483 7.121 1.00 2.63 H new ATOM 596 N ILE A 41 -6.148 -3.557 3.090 1.00 1.48 N ATOM 597 CA ILE A 41 -5.769 -2.314 2.397 1.00 1.42 C ATOM 598 C ILE A 41 -6.234 -2.328 0.927 1.00 1.45 C ATOM 599 O ILE A 41 -6.546 -3.385 0.364 1.00 1.49 O ATOM 600 CB ILE A 41 -4.235 -2.103 2.531 1.00 1.38 C ATOM 601 CG1 ILE A 41 -3.710 -0.704 2.133 1.00 1.99 C ATOM 602 CG2 ILE A 41 -3.447 -3.148 1.724 1.00 1.61 C ATOM 603 CD1 ILE A 41 -4.320 0.448 2.939 1.00 3.10 C ATOM 0 H ILE A 41 -5.980 -4.381 2.513 1.00 1.48 H new ATOM 0 HA ILE A 41 -6.274 -1.468 2.865 1.00 1.42 H new ATOM 0 HB ILE A 41 -4.068 -2.213 3.603 1.00 1.38 H new ATOM 0 HG12 ILE A 41 -2.627 -0.686 2.257 1.00 1.99 H new ATOM 0 HG13 ILE A 41 -3.913 -0.540 1.075 1.00 1.99 H new ATOM 0 HG21 ILE A 41 -2.378 -2.969 1.842 1.00 1.61 H new ATOM 0 HG22 ILE A 41 -3.690 -4.147 2.087 1.00 1.61 H new ATOM 0 HG23 ILE A 41 -3.714 -3.071 0.670 1.00 1.61 H new ATOM 0 HD11 ILE A 41 -3.899 1.394 2.598 1.00 3.10 H new ATOM 0 HD12 ILE A 41 -5.401 0.460 2.796 1.00 3.10 H new ATOM 0 HD13 ILE A 41 -4.095 0.311 3.997 1.00 3.10 H new ATOM 615 N SER A 42 -6.300 -1.148 0.312 1.00 1.52 N ATOM 616 CA SER A 42 -6.538 -0.946 -1.122 1.00 1.59 C ATOM 617 C SER A 42 -5.394 -1.486 -1.982 1.00 1.35 C ATOM 618 O SER A 42 -4.226 -1.218 -1.705 1.00 1.35 O ATOM 619 CB SER A 42 -6.689 0.554 -1.394 1.00 1.83 C ATOM 620 OG SER A 42 -6.928 0.809 -2.765 1.00 2.16 O ATOM 0 H SER A 42 -6.185 -0.269 0.817 1.00 1.52 H new ATOM 0 HA SER A 42 -7.444 -1.491 -1.387 1.00 1.59 H new ATOM 0 HB2 SER A 42 -7.511 0.952 -0.800 1.00 1.83 H new ATOM 0 HB3 SER A 42 -5.786 1.075 -1.078 1.00 1.83 H new ATOM 0 HG SER A 42 -7.644 1.472 -2.854 1.00 2.16 H new ATOM 626 N GLU A 43 -5.706 -2.155 -3.094 1.00 1.42 N ATOM 627 CA GLU A 43 -4.684 -2.528 -4.088 1.00 1.48 C ATOM 628 C GLU A 43 -4.210 -1.340 -4.952 1.00 1.59 C ATOM 629 O GLU A 43 -3.293 -1.499 -5.752 1.00 1.86 O ATOM 630 CB GLU A 43 -5.120 -3.741 -4.927 1.00 1.96 C ATOM 631 CG GLU A 43 -6.291 -3.412 -5.855 1.00 2.33 C ATOM 632 CD GLU A 43 -6.781 -4.628 -6.642 1.00 2.91 C ATOM 633 OE1 GLU A 43 -6.769 -4.593 -7.898 1.00 3.76 O ATOM 634 OE2 GLU A 43 -7.263 -5.597 -6.014 1.00 3.55 O ATOM 0 H GLU A 43 -6.652 -2.451 -3.333 1.00 1.42 H new ATOM 0 HA GLU A 43 -3.804 -2.835 -3.522 1.00 1.48 H new ATOM 0 HB2 GLU A 43 -4.276 -4.092 -5.521 1.00 1.96 H new ATOM 0 HB3 GLU A 43 -5.404 -4.557 -4.262 1.00 1.96 H new ATOM 0 HG2 GLU A 43 -7.115 -3.010 -5.265 1.00 2.33 H new ATOM 0 HG3 GLU A 43 -5.988 -2.631 -6.552 1.00 2.33 H new ATOM 641 N ASN A 44 -4.765 -0.138 -4.757 1.00 1.75 N ATOM 642 CA ASN A 44 -4.257 1.132 -5.292 1.00 2.14 C ATOM 643 C ASN A 44 -3.760 2.085 -4.178 1.00 2.25 C ATOM 644 O ASN A 44 -3.596 3.274 -4.434 1.00 3.00 O ATOM 645 CB ASN A 44 -5.329 1.769 -6.206 1.00 2.32 C ATOM 646 CG ASN A 44 -5.344 1.167 -7.599 1.00 2.76 C ATOM 647 OD1 ASN A 44 -4.709 1.671 -8.520 1.00 3.88 O ATOM 648 ND2 ASN A 44 -6.064 0.095 -7.800 1.00 3.30 N ATOM 0 H ASN A 44 -5.612 -0.018 -4.202 1.00 1.75 H new ATOM 0 HA ASN A 44 -3.374 0.932 -5.898 1.00 2.14 H new ATOM 0 HB2 ASN A 44 -6.311 1.643 -5.750 1.00 2.32 H new ATOM 0 HB3 ASN A 44 -5.147 2.841 -6.280 1.00 2.32 H new ATOM 0 HD21 ASN A 44 -6.101 -0.328 -8.727 1.00 3.30 H new ATOM 0 HD22 ASN A 44 -6.589 -0.318 -7.030 1.00 3.30 H new ATOM 655 N GLY A 45 -3.542 1.592 -2.950 1.00 1.92 N ATOM 656 CA GLY A 45 -3.319 2.429 -1.763 1.00 2.17 C ATOM 657 C GLY A 45 -2.065 3.315 -1.774 1.00 2.00 C ATOM 658 O GLY A 45 -2.151 4.475 -1.386 1.00 2.84 O ATOM 0 H GLY A 45 -3.515 0.592 -2.752 1.00 1.92 H new ATOM 0 HA2 GLY A 45 -4.189 3.072 -1.631 1.00 2.17 H new ATOM 0 HA3 GLY A 45 -3.268 1.777 -0.891 1.00 2.17 H new ATOM 662 N TRP A 46 -0.923 2.779 -2.209 1.00 1.63 N ATOM 663 CA TRP A 46 0.377 3.446 -2.381 1.00 2.32 C ATOM 664 C TRP A 46 0.794 4.422 -1.265 1.00 2.04 C ATOM 665 O TRP A 46 0.592 5.640 -1.345 1.00 2.37 O ATOM 666 CB TRP A 46 0.465 4.085 -3.762 1.00 3.27 C ATOM 667 CG TRP A 46 1.819 4.633 -4.097 1.00 4.54 C ATOM 668 CD1 TRP A 46 2.966 3.919 -4.131 1.00 5.15 C ATOM 669 CD2 TRP A 46 2.204 6.013 -4.384 1.00 5.53 C ATOM 670 NE1 TRP A 46 4.024 4.751 -4.431 1.00 6.41 N ATOM 671 CE2 TRP A 46 3.613 6.053 -4.605 1.00 6.69 C ATOM 672 CE3 TRP A 46 1.505 7.238 -4.473 1.00 5.67 C ATOM 673 CZ2 TRP A 46 4.289 7.236 -4.933 1.00 7.88 C ATOM 674 CZ3 TRP A 46 2.169 8.427 -4.832 1.00 6.87 C ATOM 675 CH2 TRP A 46 3.554 8.425 -5.073 1.00 7.95 C ATOM 0 H TRP A 46 -0.875 1.794 -2.471 1.00 1.63 H new ATOM 0 HA TRP A 46 1.115 2.649 -2.295 1.00 2.32 H new ATOM 0 HB2 TRP A 46 0.189 3.344 -4.512 1.00 3.27 H new ATOM 0 HB3 TRP A 46 -0.267 4.890 -3.825 1.00 3.27 H new ATOM 0 HD1 TRP A 46 3.042 2.857 -3.950 1.00 5.15 H new ATOM 0 HE1 TRP A 46 4.992 4.440 -4.514 1.00 6.41 H new ATOM 0 HE3 TRP A 46 0.446 7.263 -4.263 1.00 5.67 H new ATOM 0 HZ2 TRP A 46 5.359 7.234 -5.076 1.00 7.88 H new ATOM 0 HZ3 TRP A 46 1.610 9.347 -4.923 1.00 6.87 H new ATOM 0 HH2 TRP A 46 4.053 9.337 -5.366 1.00 7.95 H new ATOM 686 N CYS A 47 1.433 3.891 -0.222 1.00 1.75 N ATOM 687 CA CYS A 47 2.046 4.680 0.843 1.00 1.67 C ATOM 688 C CYS A 47 3.411 5.250 0.417 1.00 2.00 C ATOM 689 O CYS A 47 4.095 4.709 -0.454 1.00 2.41 O ATOM 690 CB CYS A 47 2.112 3.787 2.084 1.00 1.41 C ATOM 691 SG CYS A 47 3.381 2.545 1.918 1.00 1.09 S ATOM 0 H CYS A 47 1.540 2.885 -0.093 1.00 1.75 H new ATOM 0 HA CYS A 47 1.449 5.563 1.072 1.00 1.67 H new ATOM 0 HB2 CYS A 47 2.310 4.398 2.965 1.00 1.41 H new ATOM 0 HB3 CYS A 47 1.147 3.306 2.241 1.00 1.41 H new ATOM 0 HG CYS A 47 3.148 1.573 2.749 1.00 1.09 H new ATOM 696 N ARG A 48 3.873 6.323 1.071 1.00 2.01 N ATOM 697 CA ARG A 48 5.216 6.900 0.826 1.00 2.38 C ATOM 698 C ARG A 48 6.351 6.102 1.486 1.00 2.27 C ATOM 699 O ARG A 48 7.493 6.566 1.534 1.00 2.75 O ATOM 700 CB ARG A 48 5.225 8.425 1.058 1.00 2.79 C ATOM 701 CG ARG A 48 4.938 8.895 2.491 1.00 3.46 C ATOM 702 CD ARG A 48 4.594 10.390 2.511 1.00 4.05 C ATOM 703 NE ARG A 48 4.079 10.792 3.832 1.00 5.46 N ATOM 704 CZ ARG A 48 3.120 11.659 4.097 1.00 6.43 C ATOM 705 NH1 ARG A 48 2.603 12.453 3.204 1.00 6.43 N ATOM 706 NH2 ARG A 48 2.663 11.707 5.309 1.00 7.96 N ATOM 0 H ARG A 48 3.336 6.819 1.782 1.00 2.01 H new ATOM 0 HA ARG A 48 5.446 6.786 -0.233 1.00 2.38 H new ATOM 0 HB2 ARG A 48 6.200 8.811 0.760 1.00 2.79 H new ATOM 0 HB3 ARG A 48 4.487 8.877 0.395 1.00 2.79 H new ATOM 0 HG2 ARG A 48 4.111 8.321 2.909 1.00 3.46 H new ATOM 0 HG3 ARG A 48 5.807 8.708 3.122 1.00 3.46 H new ATOM 0 HD2 ARG A 48 5.481 10.975 2.268 1.00 4.05 H new ATOM 0 HD3 ARG A 48 3.850 10.607 1.745 1.00 4.05 H new ATOM 0 HE ARG A 48 4.516 10.346 4.639 1.00 5.46 H new ATOM 0 HH11 ARG A 48 2.938 12.424 2.241 1.00 6.43 H new ATOM 0 HH12 ARG A 48 1.863 13.104 3.467 1.00 6.43 H new ATOM 0 HH21 ARG A 48 3.045 11.086 6.023 1.00 7.96 H new ATOM 0 HH22 ARG A 48 1.922 12.365 5.549 1.00 7.96 H new ATOM 720 N LEU A 49 6.057 4.887 1.956 1.00 1.74 N ATOM 721 CA LEU A 49 7.003 3.888 2.472 1.00 1.74 C ATOM 722 C LEU A 49 7.051 2.610 1.592 1.00 1.53 C ATOM 723 O LEU A 49 7.727 1.645 1.955 1.00 2.37 O ATOM 724 CB LEU A 49 6.673 3.591 3.954 1.00 2.48 C ATOM 725 CG LEU A 49 7.105 4.614 5.027 1.00 2.93 C ATOM 726 CD1 LEU A 49 8.609 4.892 5.009 1.00 3.40 C ATOM 727 CD2 LEU A 49 6.366 5.951 4.950 1.00 3.68 C ATOM 0 H LEU A 49 5.094 4.552 1.989 1.00 1.74 H new ATOM 0 HA LEU A 49 8.012 4.298 2.423 1.00 1.74 H new ATOM 0 HB2 LEU A 49 5.593 3.464 4.034 1.00 2.48 H new ATOM 0 HB3 LEU A 49 7.126 2.633 4.208 1.00 2.48 H new ATOM 0 HG LEU A 49 6.832 4.127 5.963 1.00 2.93 H new ATOM 0 HD11 LEU A 49 8.854 5.618 5.784 1.00 3.40 H new ATOM 0 HD12 LEU A 49 9.152 3.966 5.195 1.00 3.40 H new ATOM 0 HD13 LEU A 49 8.894 5.291 4.035 1.00 3.40 H new ATOM 0 HD21 LEU A 49 6.728 6.612 5.737 1.00 3.68 H new ATOM 0 HD22 LEU A 49 6.546 6.411 3.978 1.00 3.68 H new ATOM 0 HD23 LEU A 49 5.297 5.784 5.079 1.00 3.68 H new ATOM 739 N TYR A 50 6.402 2.614 0.420 1.00 1.46 N ATOM 740 CA TYR A 50 6.477 1.563 -0.609 1.00 2.21 C ATOM 741 C TYR A 50 7.914 1.200 -1.045 1.00 3.13 C ATOM 742 O TYR A 50 8.865 1.963 -0.821 1.00 3.34 O ATOM 743 CB TYR A 50 5.650 1.997 -1.833 1.00 3.15 C ATOM 744 CG TYR A 50 6.334 2.937 -2.819 1.00 4.12 C ATOM 745 CD1 TYR A 50 6.819 4.196 -2.412 1.00 4.91 C ATOM 746 CD2 TYR A 50 6.461 2.554 -4.167 1.00 5.03 C ATOM 747 CE1 TYR A 50 7.454 5.051 -3.333 1.00 6.07 C ATOM 748 CE2 TYR A 50 7.067 3.421 -5.101 1.00 6.10 C ATOM 749 CZ TYR A 50 7.581 4.668 -4.685 1.00 6.46 C ATOM 750 OH TYR A 50 8.209 5.480 -5.577 1.00 7.65 O ATOM 0 H TYR A 50 5.785 3.380 0.150 1.00 1.46 H new ATOM 0 HA TYR A 50 6.070 0.658 -0.158 1.00 2.21 H new ATOM 0 HB2 TYR A 50 5.344 1.101 -2.373 1.00 3.15 H new ATOM 0 HB3 TYR A 50 4.741 2.480 -1.476 1.00 3.15 H new ATOM 0 HD1 TYR A 50 6.703 4.508 -1.385 1.00 4.91 H new ATOM 0 HD2 TYR A 50 6.093 1.591 -4.489 1.00 5.03 H new ATOM 0 HE1 TYR A 50 7.845 6.002 -3.004 1.00 6.07 H new ATOM 0 HE2 TYR A 50 7.138 3.129 -6.138 1.00 6.10 H new ATOM 0 HH TYR A 50 8.206 5.058 -6.462 1.00 7.65 H new