USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 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 7 HIS : no HD1:sc= -0.0317 K(o=-0.032,f=-3.4!) USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 36:sc= 0.0937 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.832 K(o=0.83,f=-2.7!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -80:sc= 0.229 USER MOD Single : A 24 THR OG1 : rot 180:sc=0.000785 USER MOD Single : A 25 CYS SG : rot 180:sc= -2.28! USER MOD Single : A 27 GLN : amide:sc=-0.00982 K(o=-0.0098,f=-1.3) USER MOD Single : A 32 SER OG : rot -77:sc= 1.31 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 150:sc= 0.0328 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 150:sc= 0.661 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 CYS SG : rot 46:sc= 0.323 USER MOD Single : A 50 TYR OH : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 4.556 3.802 9.679 1.00 3.35 N ATOM 88 CA SER A 6 3.093 3.894 9.846 1.00 3.06 C ATOM 89 C SER A 6 2.397 4.263 8.528 1.00 2.48 C ATOM 90 O SER A 6 3.000 4.874 7.645 1.00 2.30 O ATOM 91 CB SER A 6 2.733 4.915 10.928 1.00 3.36 C ATOM 92 OG SER A 6 3.357 4.584 12.155 1.00 3.86 O ATOM 0 HA SER A 6 2.740 2.910 10.154 1.00 3.06 H new ATOM 0 HB2 SER A 6 3.044 5.911 10.613 1.00 3.36 H new ATOM 0 HB3 SER A 6 1.652 4.946 11.061 1.00 3.36 H new ATOM 0 HG SER A 6 4.243 4.204 11.979 1.00 3.86 H new ATOM 98 N HIS A 7 1.093 4.011 8.416 1.00 2.34 N ATOM 99 CA HIS A 7 0.231 4.467 7.307 1.00 1.94 C ATOM 100 C HIS A 7 0.354 5.974 6.987 1.00 1.97 C ATOM 101 O HIS A 7 0.331 6.379 5.824 1.00 1.81 O ATOM 102 CB HIS A 7 -1.220 4.070 7.649 1.00 2.28 C ATOM 103 CG HIS A 7 -1.822 4.691 8.896 1.00 2.92 C ATOM 104 ND1 HIS A 7 -1.126 5.344 9.922 1.00 3.66 N ATOM 105 CD2 HIS A 7 -3.146 4.661 9.225 1.00 3.26 C ATOM 106 CE1 HIS A 7 -2.049 5.696 10.831 1.00 4.06 C ATOM 107 NE2 HIS A 7 -3.269 5.297 10.442 1.00 3.86 N ATOM 0 H HIS A 7 0.584 3.467 9.113 1.00 2.34 H new ATOM 0 HA HIS A 7 0.563 3.978 6.391 1.00 1.94 H new ATOM 0 HB2 HIS A 7 -1.853 4.330 6.800 1.00 2.28 H new ATOM 0 HB3 HIS A 7 -1.260 2.986 7.756 1.00 2.28 H new ATOM 0 HD2 HIS A 7 -3.944 4.223 8.644 1.00 3.26 H new ATOM 0 HE1 HIS A 7 -1.839 6.227 11.748 1.00 4.06 H new ATOM 0 HE2 HIS A 7 -4.138 5.439 10.957 1.00 3.86 H new ATOM 115 N LYS A 8 0.581 6.789 8.018 1.00 2.46 N ATOM 116 CA LYS A 8 0.835 8.242 7.971 1.00 2.73 C ATOM 117 C LYS A 8 2.291 8.620 7.641 1.00 2.69 C ATOM 118 O LYS A 8 2.543 9.720 7.157 1.00 2.73 O ATOM 119 CB LYS A 8 0.350 8.853 9.300 1.00 3.49 C ATOM 120 CG LYS A 8 0.432 10.389 9.403 1.00 4.48 C ATOM 121 CD LYS A 8 -0.278 11.109 8.249 1.00 4.69 C ATOM 122 CE LYS A 8 -0.242 12.624 8.447 1.00 5.84 C ATOM 123 NZ LYS A 8 -0.799 13.312 7.265 1.00 6.66 N ATOM 0 H LYS A 8 0.595 6.435 8.974 1.00 2.46 H new ATOM 0 HA LYS A 8 0.273 8.662 7.137 1.00 2.73 H new ATOM 0 HB2 LYS A 8 -0.685 8.552 9.460 1.00 3.49 H new ATOM 0 HB3 LYS A 8 0.936 8.422 10.111 1.00 3.49 H new ATOM 0 HG2 LYS A 8 -0.008 10.708 10.348 1.00 4.48 H new ATOM 0 HG3 LYS A 8 1.479 10.690 9.422 1.00 4.48 H new ATOM 0 HD2 LYS A 8 0.200 10.850 7.304 1.00 4.69 H new ATOM 0 HD3 LYS A 8 -1.312 10.771 8.186 1.00 4.69 H new ATOM 0 HE2 LYS A 8 -0.813 12.895 9.335 1.00 5.84 H new ATOM 0 HE3 LYS A 8 0.784 12.951 8.616 1.00 5.84 H new ATOM 0 HZ1 LYS A 8 -0.767 14.341 7.415 1.00 6.66 H new ATOM 0 HZ2 LYS A 8 -0.238 13.067 6.424 1.00 6.66 H new ATOM 0 HZ3 LYS A 8 -1.785 13.013 7.122 1.00 6.66 H new ATOM 137 N ASP A 9 3.248 7.717 7.848 1.00 2.80 N ATOM 138 CA ASP A 9 4.621 7.864 7.337 1.00 3.02 C ATOM 139 C ASP A 9 4.696 7.483 5.842 1.00 2.49 C ATOM 140 O ASP A 9 5.427 8.106 5.070 1.00 2.71 O ATOM 141 CB ASP A 9 5.584 6.997 8.165 1.00 3.70 C ATOM 142 CG ASP A 9 5.732 7.423 9.628 1.00 3.76 C ATOM 143 OD1 ASP A 9 5.789 6.534 10.512 1.00 4.13 O ATOM 144 OD2 ASP A 9 5.867 8.641 9.893 1.00 4.22 O ATOM 0 H ASP A 9 3.098 6.857 8.376 1.00 2.80 H new ATOM 0 HA ASP A 9 4.917 8.909 7.432 1.00 3.02 H new ATOM 0 HB2 ASP A 9 5.238 5.964 8.135 1.00 3.70 H new ATOM 0 HB3 ASP A 9 6.567 7.018 7.694 1.00 3.70 H new ATOM 149 N ALA A 10 3.900 6.497 5.414 1.00 1.97 N ATOM 150 CA ALA A 10 3.687 6.139 4.008 1.00 1.71 C ATOM 151 C ALA A 10 2.855 7.181 3.236 1.00 1.53 C ATOM 152 O ALA A 10 3.010 7.333 2.022 1.00 1.87 O ATOM 153 CB ALA A 10 2.995 4.771 3.986 1.00 1.77 C ATOM 0 H ALA A 10 3.370 5.908 6.057 1.00 1.97 H new ATOM 0 HA ALA A 10 4.652 6.107 3.502 1.00 1.71 H new ATOM 0 HB1 ALA A 10 2.819 4.469 2.954 1.00 1.77 H new ATOM 0 HB2 ALA A 10 3.631 4.034 4.476 1.00 1.77 H new ATOM 0 HB3 ALA A 10 2.043 4.836 4.512 1.00 1.77 H new ATOM 159 N GLY A 11 1.979 7.908 3.936 1.00 1.46 N ATOM 160 CA GLY A 11 1.051 8.870 3.339 1.00 1.94 C ATOM 161 C GLY A 11 -0.026 8.191 2.492 1.00 1.58 C ATOM 162 O GLY A 11 -0.322 8.659 1.393 1.00 1.73 O ATOM 0 H GLY A 11 1.894 7.843 4.950 1.00 1.46 H new ATOM 0 HA2 GLY A 11 0.576 9.451 4.129 1.00 1.94 H new ATOM 0 HA3 GLY A 11 1.608 9.572 2.719 1.00 1.94 H new ATOM 166 N TYR A 12 -0.567 7.060 2.966 1.00 1.39 N ATOM 167 CA TYR A 12 -1.438 6.181 2.177 1.00 1.19 C ATOM 168 C TYR A 12 -2.664 6.906 1.592 1.00 1.16 C ATOM 169 O TYR A 12 -3.411 7.590 2.297 1.00 1.46 O ATOM 170 CB TYR A 12 -1.813 4.916 2.972 1.00 1.39 C ATOM 171 CG TYR A 12 -2.917 5.004 4.022 1.00 2.15 C ATOM 172 CD1 TYR A 12 -2.928 6.016 5.005 1.00 2.40 C ATOM 173 CD2 TYR A 12 -3.925 4.017 4.038 1.00 3.54 C ATOM 174 CE1 TYR A 12 -3.936 6.043 5.989 1.00 3.12 C ATOM 175 CE2 TYR A 12 -4.942 4.048 5.015 1.00 4.34 C ATOM 176 CZ TYR A 12 -4.951 5.064 5.994 1.00 3.87 C ATOM 177 OH TYR A 12 -5.921 5.102 6.948 1.00 4.74 O ATOM 0 H TYR A 12 -0.410 6.727 3.917 1.00 1.39 H new ATOM 0 HA TYR A 12 -0.863 5.861 1.308 1.00 1.19 H new ATOM 0 HB2 TYR A 12 -2.102 4.149 2.253 1.00 1.39 H new ATOM 0 HB3 TYR A 12 -0.911 4.561 3.471 1.00 1.39 H new ATOM 0 HD1 TYR A 12 -2.159 6.774 5.003 1.00 2.40 H new ATOM 0 HD2 TYR A 12 -3.918 3.232 3.297 1.00 3.54 H new ATOM 0 HE1 TYR A 12 -3.931 6.817 6.743 1.00 3.12 H new ATOM 0 HE2 TYR A 12 -5.715 3.293 5.014 1.00 4.34 H new ATOM 0 HH TYR A 12 -6.544 4.358 6.811 1.00 4.74 H new ATOM 187 N GLN A 13 -2.837 6.794 0.274 1.00 0.99 N ATOM 188 CA GLN A 13 -3.852 7.489 -0.521 1.00 1.09 C ATOM 189 C GLN A 13 -4.030 6.794 -1.884 1.00 1.12 C ATOM 190 O GLN A 13 -3.070 6.226 -2.406 1.00 1.96 O ATOM 191 CB GLN A 13 -3.447 8.972 -0.703 1.00 1.80 C ATOM 192 CG GLN A 13 -2.114 9.178 -1.446 1.00 1.64 C ATOM 193 CD GLN A 13 -1.576 10.602 -1.331 1.00 2.24 C ATOM 194 OE1 GLN A 13 -1.772 11.455 -2.186 1.00 2.20 O ATOM 195 NE2 GLN A 13 -0.815 10.900 -0.305 1.00 3.45 N ATOM 0 H GLN A 13 -2.246 6.188 -0.295 1.00 0.99 H new ATOM 0 HA GLN A 13 -4.807 7.452 0.002 1.00 1.09 H new ATOM 0 HB2 GLN A 13 -4.237 9.488 -1.249 1.00 1.80 H new ATOM 0 HB3 GLN A 13 -3.379 9.441 0.279 1.00 1.80 H new ATOM 0 HG2 GLN A 13 -1.373 8.483 -1.050 1.00 1.64 H new ATOM 0 HG3 GLN A 13 -2.250 8.932 -2.499 1.00 1.64 H new ATOM 0 HE21 GLN A 13 -0.639 10.203 0.419 1.00 3.45 H new ATOM 0 HE22 GLN A 13 -0.399 11.828 -0.231 1.00 3.45 H new ATOM 204 N GLU A 14 -5.199 6.921 -2.521 1.00 1.18 N ATOM 205 CA GLU A 14 -5.470 6.475 -3.908 1.00 1.70 C ATOM 206 C GLU A 14 -4.755 7.327 -4.997 1.00 2.01 C ATOM 207 O GLU A 14 -5.203 7.423 -6.142 1.00 2.64 O ATOM 208 CB GLU A 14 -6.993 6.367 -4.160 1.00 2.13 C ATOM 209 CG GLU A 14 -7.675 5.220 -3.397 1.00 2.78 C ATOM 210 CD GLU A 14 -9.157 5.117 -3.786 1.00 3.51 C ATOM 211 OE1 GLU A 14 -9.495 4.354 -4.730 1.00 5.00 O ATOM 212 OE2 GLU A 14 -9.994 5.835 -3.183 1.00 3.08 O ATOM 0 H GLU A 14 -6.013 7.349 -2.079 1.00 1.18 H new ATOM 0 HA GLU A 14 -5.033 5.481 -4.002 1.00 1.70 H new ATOM 0 HB2 GLU A 14 -7.465 7.308 -3.878 1.00 2.13 H new ATOM 0 HB3 GLU A 14 -7.165 6.232 -5.228 1.00 2.13 H new ATOM 0 HG2 GLU A 14 -7.170 4.279 -3.616 1.00 2.78 H new ATOM 0 HG3 GLU A 14 -7.586 5.387 -2.324 1.00 2.78 H new ATOM 219 N SER A 15 -3.608 7.923 -4.667 1.00 2.07 N ATOM 220 CA SER A 15 -2.706 8.643 -5.577 1.00 2.78 C ATOM 221 C SER A 15 -1.281 8.058 -5.462 1.00 2.69 C ATOM 222 O SER A 15 -0.478 8.558 -4.664 1.00 2.77 O ATOM 223 CB SER A 15 -2.739 10.151 -5.282 1.00 3.34 C ATOM 224 OG SER A 15 -4.010 10.720 -5.557 1.00 3.42 O ATOM 0 H SER A 15 -3.262 7.918 -3.707 1.00 2.07 H new ATOM 0 HA SER A 15 -3.040 8.512 -6.606 1.00 2.78 H new ATOM 0 HB2 SER A 15 -2.485 10.321 -4.236 1.00 3.34 H new ATOM 0 HB3 SER A 15 -1.980 10.654 -5.881 1.00 3.34 H new ATOM 0 HG SER A 15 -3.990 11.679 -5.355 1.00 3.42 H new ATOM 230 N PRO A 16 -0.968 6.975 -6.210 1.00 2.56 N ATOM 231 CA PRO A 16 0.344 6.314 -6.259 1.00 2.48 C ATOM 232 C PRO A 16 1.557 7.231 -6.486 1.00 2.81 C ATOM 233 O PRO A 16 1.446 8.311 -7.075 1.00 3.14 O ATOM 234 CB PRO A 16 0.226 5.297 -7.399 1.00 2.54 C ATOM 235 CG PRO A 16 -1.230 4.862 -7.298 1.00 2.43 C ATOM 236 CD PRO A 16 -1.933 6.172 -6.959 1.00 2.50 C ATOM 0 HA PRO A 16 0.550 5.878 -5.281 1.00 2.48 H new ATOM 0 HB2 PRO A 16 0.450 5.744 -8.367 1.00 2.54 H new ATOM 0 HB3 PRO A 16 0.911 4.459 -7.269 1.00 2.54 H new ATOM 0 HG2 PRO A 16 -1.593 4.435 -8.233 1.00 2.43 H new ATOM 0 HG3 PRO A 16 -1.377 4.108 -6.524 1.00 2.43 H new ATOM 0 HD2 PRO A 16 -2.249 6.689 -7.865 1.00 2.50 H new ATOM 0 HD3 PRO A 16 -2.830 5.990 -6.367 1.00 2.50 H new ATOM 244 N ASN A 17 2.738 6.773 -6.055 1.00 2.83 N ATOM 245 CA ASN A 17 4.013 7.470 -6.273 1.00 3.33 C ATOM 246 C ASN A 17 4.639 6.999 -7.596 1.00 3.60 C ATOM 247 O ASN A 17 5.278 5.948 -7.642 1.00 4.18 O ATOM 248 CB ASN A 17 4.939 7.212 -5.071 1.00 3.52 C ATOM 249 CG ASN A 17 6.279 7.922 -5.174 1.00 4.17 C ATOM 250 OD1 ASN A 17 6.408 9.005 -5.733 1.00 4.68 O ATOM 251 ND2 ASN A 17 7.307 7.327 -4.618 1.00 4.76 N ATOM 0 H ASN A 17 2.837 5.899 -5.539 1.00 2.83 H new ATOM 0 HA ASN A 17 3.853 8.545 -6.351 1.00 3.33 H new ATOM 0 HB2 ASN A 17 4.436 7.534 -4.159 1.00 3.52 H new ATOM 0 HB3 ASN A 17 5.111 6.140 -4.979 1.00 3.52 H new ATOM 0 HD21 ASN A 17 8.227 7.765 -4.648 1.00 4.76 H new ATOM 0 HD22 ASN A 17 7.186 6.426 -4.156 1.00 4.76 H new ATOM 258 N GLY A 18 4.415 7.734 -8.690 1.00 3.47 N ATOM 259 CA GLY A 18 4.806 7.282 -10.032 1.00 3.61 C ATOM 260 C GLY A 18 4.067 5.992 -10.406 1.00 2.95 C ATOM 261 O GLY A 18 2.850 6.023 -10.628 1.00 3.59 O ATOM 0 H GLY A 18 3.963 8.648 -8.673 1.00 3.47 H new ATOM 0 HA2 GLY A 18 4.583 8.060 -10.762 1.00 3.61 H new ATOM 0 HA3 GLY A 18 5.882 7.113 -10.065 1.00 3.61 H new ATOM 265 N ALA A 19 4.784 4.863 -10.429 1.00 2.27 N ATOM 266 CA ALA A 19 4.220 3.523 -10.620 1.00 2.08 C ATOM 267 C ALA A 19 4.032 2.713 -9.317 1.00 2.04 C ATOM 268 O ALA A 19 3.426 1.638 -9.358 1.00 2.38 O ATOM 269 CB ALA A 19 5.087 2.775 -11.643 1.00 1.96 C ATOM 0 H ALA A 19 5.797 4.856 -10.312 1.00 2.27 H new ATOM 0 HA ALA A 19 3.204 3.642 -10.997 1.00 2.08 H new ATOM 0 HB1 ALA A 19 4.684 1.775 -11.799 1.00 1.96 H new ATOM 0 HB2 ALA A 19 5.086 3.319 -12.588 1.00 1.96 H new ATOM 0 HB3 ALA A 19 6.108 2.700 -11.269 1.00 1.96 H new ATOM 275 N LYS A 20 4.545 3.176 -8.167 1.00 2.00 N ATOM 276 CA LYS A 20 4.564 2.410 -6.907 1.00 1.99 C ATOM 277 C LYS A 20 3.206 2.447 -6.195 1.00 1.77 C ATOM 278 O LYS A 20 2.729 3.515 -5.807 1.00 2.07 O ATOM 279 CB LYS A 20 5.693 2.905 -5.982 1.00 2.39 C ATOM 280 CG LYS A 20 7.091 2.973 -6.626 1.00 2.91 C ATOM 281 CD LYS A 20 7.554 1.659 -7.274 1.00 2.42 C ATOM 282 CE LYS A 20 8.975 1.816 -7.829 1.00 3.11 C ATOM 283 NZ LYS A 20 9.513 0.535 -8.344 1.00 3.78 N ATOM 0 H LYS A 20 4.963 4.102 -8.083 1.00 2.00 H new ATOM 0 HA LYS A 20 4.764 1.369 -7.160 1.00 1.99 H new ATOM 0 HB2 LYS A 20 5.431 3.898 -5.616 1.00 2.39 H new ATOM 0 HB3 LYS A 20 5.743 2.248 -5.114 1.00 2.39 H new ATOM 0 HG2 LYS A 20 7.092 3.757 -7.383 1.00 2.91 H new ATOM 0 HG3 LYS A 20 7.815 3.264 -5.865 1.00 2.91 H new ATOM 0 HD2 LYS A 20 7.529 0.854 -6.540 1.00 2.42 H new ATOM 0 HD3 LYS A 20 6.871 1.380 -8.076 1.00 2.42 H new ATOM 0 HE2 LYS A 20 8.972 2.556 -8.629 1.00 3.11 H new ATOM 0 HE3 LYS A 20 9.631 2.196 -7.045 1.00 3.11 H new ATOM 0 HZ1 LYS A 20 10.475 0.685 -8.710 1.00 3.78 H new ATOM 0 HZ2 LYS A 20 9.540 -0.164 -7.575 1.00 3.78 H new ATOM 0 HZ3 LYS A 20 8.902 0.185 -9.109 1.00 3.78 H new ATOM 297 N ARG A 21 2.596 1.265 -6.036 1.00 1.44 N ATOM 298 CA ARG A 21 1.297 1.022 -5.381 1.00 1.22 C ATOM 299 C ARG A 21 1.236 -0.401 -4.800 1.00 0.73 C ATOM 300 O ARG A 21 2.126 -1.211 -5.061 1.00 0.70 O ATOM 301 CB ARG A 21 0.175 1.270 -6.416 1.00 1.44 C ATOM 302 CG ARG A 21 -0.176 0.034 -7.267 1.00 1.41 C ATOM 303 CD ARG A 21 -0.881 0.393 -8.578 1.00 1.95 C ATOM 304 NE ARG A 21 0.058 0.897 -9.600 1.00 3.22 N ATOM 305 CZ ARG A 21 -0.104 1.923 -10.415 1.00 4.66 C ATOM 306 NH1 ARG A 21 -1.134 2.719 -10.374 1.00 5.44 N ATOM 307 NH2 ARG A 21 0.803 2.148 -11.312 1.00 5.76 N ATOM 0 H ARG A 21 3.017 0.402 -6.379 1.00 1.44 H new ATOM 0 HA ARG A 21 1.165 1.706 -4.542 1.00 1.22 H new ATOM 0 HB2 ARG A 21 -0.721 1.605 -5.893 1.00 1.44 H new ATOM 0 HB3 ARG A 21 0.478 2.081 -7.079 1.00 1.44 H new ATOM 0 HG2 ARG A 21 0.737 -0.518 -7.491 1.00 1.41 H new ATOM 0 HG3 ARG A 21 -0.816 -0.631 -6.687 1.00 1.41 H new ATOM 0 HD2 ARG A 21 -1.396 -0.487 -8.964 1.00 1.95 H new ATOM 0 HD3 ARG A 21 -1.642 1.148 -8.383 1.00 1.95 H new ATOM 0 HE ARG A 21 0.939 0.391 -9.687 1.00 3.22 H new ATOM 0 HH11 ARG A 21 -1.870 2.565 -9.685 1.00 5.44 H new ATOM 0 HH12 ARG A 21 -1.204 3.496 -11.031 1.00 5.44 H new ATOM 0 HH21 ARG A 21 1.619 1.539 -11.377 1.00 5.76 H new ATOM 0 HH22 ARG A 21 0.702 2.934 -11.954 1.00 5.76 H new ATOM 321 N CYS A 22 0.161 -0.736 -4.092 1.00 0.59 N ATOM 322 CA CYS A 22 -0.191 -2.095 -3.668 1.00 0.60 C ATOM 323 C CYS A 22 -0.109 -3.178 -4.776 1.00 0.83 C ATOM 324 O CYS A 22 -0.188 -2.897 -5.973 1.00 1.39 O ATOM 325 CB CYS A 22 -1.592 -1.998 -3.070 1.00 0.81 C ATOM 326 SG CYS A 22 -1.703 -0.626 -1.889 1.00 0.91 S ATOM 0 H CYS A 22 -0.519 -0.042 -3.783 1.00 0.59 H new ATOM 0 HA CYS A 22 0.548 -2.441 -2.945 1.00 0.60 H new ATOM 0 HB2 CYS A 22 -2.322 -1.856 -3.867 1.00 0.81 H new ATOM 0 HB3 CYS A 22 -1.843 -2.934 -2.570 1.00 0.81 H new ATOM 0 HG CYS A 22 -1.198 -0.993 -0.749 1.00 0.91 H new ATOM 331 N GLY A 23 0.049 -4.443 -4.382 1.00 1.36 N ATOM 332 CA GLY A 23 0.317 -5.577 -5.280 1.00 1.59 C ATOM 333 C GLY A 23 1.804 -5.713 -5.615 1.00 1.57 C ATOM 334 O GLY A 23 2.474 -6.642 -5.150 1.00 2.10 O ATOM 0 H GLY A 23 -0.007 -4.719 -3.402 1.00 1.36 H new ATOM 0 HA2 GLY A 23 -0.034 -6.498 -4.814 1.00 1.59 H new ATOM 0 HA3 GLY A 23 -0.251 -5.450 -6.202 1.00 1.59 H new ATOM 338 N THR A 24 2.355 -4.743 -6.347 1.00 1.35 N ATOM 339 CA THR A 24 3.792 -4.675 -6.680 1.00 1.51 C ATOM 340 C THR A 24 4.648 -4.166 -5.517 1.00 1.71 C ATOM 341 O THR A 24 5.826 -4.528 -5.419 1.00 2.57 O ATOM 342 CB THR A 24 4.032 -3.766 -7.895 1.00 1.65 C ATOM 343 OG1 THR A 24 3.467 -2.502 -7.646 1.00 2.66 O ATOM 344 CG2 THR A 24 3.406 -4.306 -9.178 1.00 1.89 C ATOM 0 H THR A 24 1.815 -3.969 -6.734 1.00 1.35 H new ATOM 0 HA THR A 24 4.092 -5.698 -6.906 1.00 1.51 H new ATOM 0 HB THR A 24 5.111 -3.714 -8.037 1.00 1.65 H new ATOM 0 HG1 THR A 24 3.619 -1.918 -8.418 1.00 2.66 H new ATOM 0 HG21 THR A 24 3.610 -3.619 -10.000 1.00 1.89 H new ATOM 0 HG22 THR A 24 3.831 -5.283 -9.407 1.00 1.89 H new ATOM 0 HG23 THR A 24 2.328 -4.402 -9.045 1.00 1.89 H new ATOM 352 N CYS A 25 4.068 -3.358 -4.618 1.00 1.36 N ATOM 353 CA CYS A 25 4.705 -2.798 -3.421 1.00 1.51 C ATOM 354 C CYS A 25 5.550 -3.810 -2.626 1.00 1.93 C ATOM 355 O CYS A 25 5.168 -4.976 -2.458 1.00 3.38 O ATOM 356 CB CYS A 25 3.616 -2.186 -2.530 1.00 1.36 C ATOM 357 SG CYS A 25 4.208 -1.825 -0.886 1.00 1.21 S ATOM 0 H CYS A 25 3.096 -3.064 -4.712 1.00 1.36 H new ATOM 0 HA CYS A 25 5.411 -2.038 -3.755 1.00 1.51 H new ATOM 0 HB2 CYS A 25 3.246 -1.269 -2.990 1.00 1.36 H new ATOM 0 HB3 CYS A 25 2.773 -2.874 -2.467 1.00 1.36 H new ATOM 0 HG CYS A 25 3.245 -1.309 -0.182 1.00 1.21 H new ATOM 362 N ARG A 26 6.685 -3.329 -2.098 1.00 1.34 N ATOM 363 CA ARG A 26 7.660 -4.089 -1.292 1.00 1.68 C ATOM 364 C ARG A 26 7.089 -4.584 0.045 1.00 1.96 C ATOM 365 O ARG A 26 7.699 -5.438 0.685 1.00 2.63 O ATOM 366 CB ARG A 26 8.926 -3.231 -1.054 1.00 1.88 C ATOM 367 CG ARG A 26 9.601 -2.663 -2.320 1.00 2.52 C ATOM 368 CD ARG A 26 10.237 -3.745 -3.200 1.00 2.76 C ATOM 369 NE ARG A 26 10.779 -3.183 -4.450 1.00 3.92 N ATOM 370 CZ ARG A 26 12.040 -3.077 -4.824 1.00 4.49 C ATOM 371 NH1 ARG A 26 13.054 -3.375 -4.068 1.00 4.28 N ATOM 372 NH2 ARG A 26 12.326 -2.643 -6.013 1.00 6.02 N ATOM 0 H ARG A 26 6.964 -2.356 -2.225 1.00 1.34 H new ATOM 0 HA ARG A 26 7.916 -4.981 -1.863 1.00 1.68 H new ATOM 0 HB2 ARG A 26 8.660 -2.399 -0.402 1.00 1.88 H new ATOM 0 HB3 ARG A 26 9.656 -3.836 -0.516 1.00 1.88 H new ATOM 0 HG2 ARG A 26 8.861 -2.116 -2.905 1.00 2.52 H new ATOM 0 HG3 ARG A 26 10.367 -1.946 -2.025 1.00 2.52 H new ATOM 0 HD2 ARG A 26 11.036 -4.240 -2.648 1.00 2.76 H new ATOM 0 HD3 ARG A 26 9.493 -4.506 -3.436 1.00 2.76 H new ATOM 0 HE ARG A 26 10.089 -2.830 -5.113 1.00 3.92 H new ATOM 0 HH11 ARG A 26 12.900 -3.716 -3.119 1.00 4.28 H new ATOM 0 HH12 ARG A 26 14.004 -3.268 -4.424 1.00 4.28 H new ATOM 0 HH21 ARG A 26 11.577 -2.385 -6.656 1.00 6.02 H new ATOM 0 HH22 ARG A 26 13.300 -2.560 -6.305 1.00 6.02 H new ATOM 386 N GLN A 27 5.928 -4.077 0.465 1.00 1.78 N ATOM 387 CA GLN A 27 5.226 -4.464 1.697 1.00 2.39 C ATOM 388 C GLN A 27 3.773 -4.917 1.449 1.00 2.11 C ATOM 389 O GLN A 27 2.998 -5.059 2.396 1.00 3.24 O ATOM 390 CB GLN A 27 5.328 -3.325 2.725 1.00 3.16 C ATOM 391 CG GLN A 27 6.763 -2.933 3.116 1.00 3.83 C ATOM 392 CD GLN A 27 7.584 -3.954 3.910 1.00 3.89 C ATOM 393 OE1 GLN A 27 7.249 -5.117 4.114 1.00 3.60 O ATOM 394 NE2 GLN A 27 8.733 -3.528 4.377 1.00 5.15 N ATOM 0 H GLN A 27 5.430 -3.359 -0.061 1.00 1.78 H new ATOM 0 HA GLN A 27 5.720 -5.345 2.107 1.00 2.39 H new ATOM 0 HB2 GLN A 27 4.823 -2.446 2.323 1.00 3.16 H new ATOM 0 HB3 GLN A 27 4.789 -3.618 3.626 1.00 3.16 H new ATOM 0 HG2 GLN A 27 7.309 -2.700 2.202 1.00 3.83 H new ATOM 0 HG3 GLN A 27 6.713 -2.014 3.700 1.00 3.83 H new ATOM 0 HE21 GLN A 27 9.024 -2.564 4.215 1.00 5.15 H new ATOM 0 HE22 GLN A 27 9.336 -4.161 4.903 1.00 5.15 H new ATOM 403 N PHE A 28 3.399 -5.204 0.196 1.00 0.99 N ATOM 404 CA PHE A 28 2.108 -5.830 -0.097 1.00 0.69 C ATOM 405 C PHE A 28 2.048 -7.278 0.403 1.00 0.75 C ATOM 406 O PHE A 28 3.033 -8.026 0.330 1.00 1.23 O ATOM 407 CB PHE A 28 1.781 -5.759 -1.589 1.00 0.79 C ATOM 408 CG PHE A 28 0.440 -6.381 -1.921 1.00 0.70 C ATOM 409 CD1 PHE A 28 -0.742 -5.721 -1.537 1.00 2.05 C ATOM 410 CD2 PHE A 28 0.367 -7.632 -2.562 1.00 2.04 C ATOM 411 CE1 PHE A 28 -1.994 -6.294 -1.815 1.00 2.14 C ATOM 412 CE2 PHE A 28 -0.887 -8.200 -2.852 1.00 2.10 C ATOM 413 CZ PHE A 28 -2.065 -7.528 -2.482 1.00 1.05 C ATOM 0 H PHE A 28 3.971 -5.013 -0.627 1.00 0.99 H new ATOM 0 HA PHE A 28 1.351 -5.263 0.445 1.00 0.69 H new ATOM 0 HB2 PHE A 28 1.783 -4.717 -1.909 1.00 0.79 H new ATOM 0 HB3 PHE A 28 2.563 -6.267 -2.153 1.00 0.79 H new ATOM 0 HD1 PHE A 28 -0.686 -4.771 -1.027 1.00 2.05 H new ATOM 0 HD2 PHE A 28 1.273 -8.155 -2.831 1.00 2.04 H new ATOM 0 HE1 PHE A 28 -2.900 -5.787 -1.517 1.00 2.14 H new ATOM 0 HE2 PHE A 28 -0.945 -9.152 -3.359 1.00 2.10 H new ATOM 0 HZ PHE A 28 -3.027 -7.962 -2.711 1.00 1.05 H new ATOM 423 N ARG A 29 0.863 -7.679 0.868 1.00 0.72 N ATOM 424 CA ARG A 29 0.605 -8.939 1.562 1.00 0.77 C ATOM 425 C ARG A 29 -0.534 -9.698 0.851 1.00 0.80 C ATOM 426 O ARG A 29 -1.706 -9.386 1.063 1.00 0.87 O ATOM 427 CB ARG A 29 0.309 -8.580 3.032 1.00 0.88 C ATOM 428 CG ARG A 29 0.759 -9.662 4.007 1.00 1.19 C ATOM 429 CD ARG A 29 0.355 -9.319 5.445 1.00 2.32 C ATOM 430 NE ARG A 29 -1.085 -9.541 5.668 1.00 3.56 N ATOM 431 CZ ARG A 29 -1.824 -9.049 6.645 1.00 5.28 C ATOM 432 NH1 ARG A 29 -1.380 -8.195 7.516 1.00 6.30 N ATOM 433 NH2 ARG A 29 -3.065 -9.408 6.769 1.00 6.47 N ATOM 0 H ARG A 29 0.023 -7.110 0.766 1.00 0.72 H new ATOM 0 HA ARG A 29 1.456 -9.620 1.542 1.00 0.77 H new ATOM 0 HB2 ARG A 29 0.808 -7.643 3.280 1.00 0.88 H new ATOM 0 HB3 ARG A 29 -0.761 -8.412 3.152 1.00 0.88 H new ATOM 0 HG2 ARG A 29 0.319 -10.618 3.722 1.00 1.19 H new ATOM 0 HG3 ARG A 29 1.841 -9.779 3.949 1.00 1.19 H new ATOM 0 HD2 ARG A 29 0.931 -9.929 6.141 1.00 2.32 H new ATOM 0 HD3 ARG A 29 0.601 -8.278 5.655 1.00 2.32 H new ATOM 0 HE ARG A 29 -1.562 -10.140 4.994 1.00 3.56 H new ATOM 0 HH11 ARG A 29 -0.414 -7.871 7.466 1.00 6.30 H new ATOM 0 HH12 ARG A 29 -1.997 -7.848 8.251 1.00 6.30 H new ATOM 0 HH21 ARG A 29 -3.472 -10.072 6.110 1.00 6.47 H new ATOM 0 HH22 ARG A 29 -3.633 -9.026 7.525 1.00 6.47 H new ATOM 447 N PRO A 30 -0.233 -10.667 -0.033 1.00 0.92 N ATOM 448 CA PRO A 30 -1.262 -11.437 -0.732 1.00 1.07 C ATOM 449 C PRO A 30 -2.245 -12.150 0.225 1.00 1.09 C ATOM 450 O PRO A 30 -1.829 -12.538 1.324 1.00 1.09 O ATOM 451 CB PRO A 30 -0.499 -12.433 -1.614 1.00 1.33 C ATOM 452 CG PRO A 30 0.823 -11.716 -1.885 1.00 1.44 C ATOM 453 CD PRO A 30 1.083 -10.969 -0.578 1.00 1.10 C ATOM 0 HA PRO A 30 -1.900 -10.778 -1.321 1.00 1.07 H new ATOM 0 HB2 PRO A 30 -0.344 -13.385 -1.106 1.00 1.33 H new ATOM 0 HB3 PRO A 30 -1.037 -12.648 -2.537 1.00 1.33 H new ATOM 0 HG2 PRO A 30 1.624 -12.419 -2.114 1.00 1.44 H new ATOM 0 HG3 PRO A 30 0.746 -11.034 -2.731 1.00 1.44 H new ATOM 0 HD2 PRO A 30 1.663 -11.579 0.114 1.00 1.10 H new ATOM 0 HD3 PRO A 30 1.653 -10.057 -0.754 1.00 1.10 H new ATOM 461 N PRO A 31 -3.518 -12.355 -0.174 1.00 1.20 N ATOM 462 CA PRO A 31 -4.094 -11.989 -1.473 1.00 1.35 C ATOM 463 C PRO A 31 -4.556 -10.522 -1.590 1.00 1.26 C ATOM 464 O PRO A 31 -4.465 -9.973 -2.688 1.00 1.43 O ATOM 465 CB PRO A 31 -5.261 -12.961 -1.674 1.00 1.61 C ATOM 466 CG PRO A 31 -5.743 -13.237 -0.253 1.00 1.58 C ATOM 467 CD PRO A 31 -4.451 -13.194 0.566 1.00 1.31 C ATOM 0 HA PRO A 31 -3.331 -12.066 -2.247 1.00 1.35 H new ATOM 0 HB2 PRO A 31 -6.048 -12.522 -2.287 1.00 1.61 H new ATOM 0 HB3 PRO A 31 -4.941 -13.875 -2.174 1.00 1.61 H new ATOM 0 HG2 PRO A 31 -6.458 -12.486 0.083 1.00 1.58 H new ATOM 0 HG3 PRO A 31 -6.237 -14.205 -0.176 1.00 1.58 H new ATOM 0 HD2 PRO A 31 -4.635 -12.786 1.560 1.00 1.31 H new ATOM 0 HD3 PRO A 31 -4.046 -14.196 0.704 1.00 1.31 H new ATOM 475 N SER A 32 -5.014 -9.870 -0.512 1.00 1.12 N ATOM 476 CA SER A 32 -5.654 -8.535 -0.564 1.00 1.21 C ATOM 477 C SER A 32 -5.329 -7.649 0.659 1.00 1.06 C ATOM 478 O SER A 32 -6.186 -6.919 1.161 1.00 1.17 O ATOM 479 CB SER A 32 -7.179 -8.673 -0.742 1.00 1.51 C ATOM 480 OG SER A 32 -7.524 -9.507 -1.838 1.00 2.72 O ATOM 0 H SER A 32 -4.953 -10.252 0.432 1.00 1.12 H new ATOM 0 HA SER A 32 -5.231 -8.027 -1.431 1.00 1.21 H new ATOM 0 HB2 SER A 32 -7.613 -9.080 0.171 1.00 1.51 H new ATOM 0 HB3 SER A 32 -7.615 -7.685 -0.889 1.00 1.51 H new ATOM 0 HG SER A 32 -7.402 -9.013 -2.676 1.00 2.72 H new ATOM 486 N SER A 33 -4.099 -7.728 1.174 1.00 0.88 N ATOM 487 CA SER A 33 -3.682 -7.174 2.472 1.00 0.77 C ATOM 488 C SER A 33 -2.332 -6.426 2.403 1.00 0.55 C ATOM 489 O SER A 33 -1.688 -6.366 1.356 1.00 0.52 O ATOM 490 CB SER A 33 -3.642 -8.324 3.485 1.00 0.91 C ATOM 491 OG SER A 33 -4.951 -8.801 3.754 1.00 1.13 O ATOM 0 H SER A 33 -3.336 -8.196 0.684 1.00 0.88 H new ATOM 0 HA SER A 33 -4.405 -6.420 2.784 1.00 0.77 H new ATOM 0 HB2 SER A 33 -3.026 -9.136 3.097 1.00 0.91 H new ATOM 0 HB3 SER A 33 -3.176 -7.984 4.410 1.00 0.91 H new ATOM 0 HG SER A 33 -4.905 -9.536 4.401 1.00 1.13 H new ATOM 497 N CYS A 34 -1.900 -5.811 3.510 1.00 0.60 N ATOM 498 CA CYS A 34 -0.673 -5.002 3.611 1.00 0.64 C ATOM 499 C CYS A 34 0.146 -5.312 4.877 1.00 0.83 C ATOM 500 O CYS A 34 -0.387 -5.827 5.862 1.00 1.15 O ATOM 501 CB CYS A 34 -1.087 -3.528 3.538 1.00 0.83 C ATOM 502 SG CYS A 34 0.317 -2.408 3.641 1.00 1.06 S ATOM 0 H CYS A 34 -2.410 -5.863 4.392 1.00 0.60 H new ATOM 0 HA CYS A 34 -0.006 -5.249 2.785 1.00 0.64 H new ATOM 0 HB2 CYS A 34 -1.621 -3.350 2.604 1.00 0.83 H new ATOM 0 HB3 CYS A 34 -1.782 -3.309 4.349 1.00 0.83 H new ATOM 0 HG CYS A 34 0.056 -1.323 2.974 1.00 1.06 H new ATOM 507 N ILE A 35 1.443 -4.998 4.856 1.00 1.05 N ATOM 508 CA ILE A 35 2.338 -5.028 6.028 1.00 1.41 C ATOM 509 C ILE A 35 2.532 -3.623 6.626 1.00 1.52 C ATOM 510 O ILE A 35 2.763 -3.512 7.828 1.00 1.88 O ATOM 511 CB ILE A 35 3.672 -5.735 5.664 1.00 1.70 C ATOM 512 CG1 ILE A 35 3.403 -7.239 5.432 1.00 1.96 C ATOM 513 CG2 ILE A 35 4.769 -5.538 6.728 1.00 2.46 C ATOM 514 CD1 ILE A 35 4.609 -8.046 4.942 1.00 2.33 C ATOM 0 H ILE A 35 1.919 -4.707 4.002 1.00 1.05 H new ATOM 0 HA ILE A 35 1.872 -5.617 6.818 1.00 1.41 H new ATOM 0 HB ILE A 35 4.050 -5.275 4.751 1.00 1.70 H new ATOM 0 HG12 ILE A 35 3.047 -7.677 6.365 1.00 1.96 H new ATOM 0 HG13 ILE A 35 2.598 -7.340 4.705 1.00 1.96 H new ATOM 0 HG21 ILE A 35 5.676 -6.056 6.416 1.00 2.46 H new ATOM 0 HG22 ILE A 35 4.979 -4.474 6.841 1.00 2.46 H new ATOM 0 HG23 ILE A 35 4.429 -5.944 7.681 1.00 2.46 H new ATOM 0 HD11 ILE A 35 4.320 -9.088 4.809 1.00 2.33 H new ATOM 0 HD12 ILE A 35 4.955 -7.641 3.991 1.00 2.33 H new ATOM 0 HD13 ILE A 35 5.412 -7.983 5.677 1.00 2.33 H new ATOM 526 N THR A 36 2.409 -2.544 5.843 1.00 1.36 N ATOM 527 CA THR A 36 2.588 -1.158 6.334 1.00 1.56 C ATOM 528 C THR A 36 1.302 -0.596 6.945 1.00 1.65 C ATOM 529 O THR A 36 1.340 0.066 7.987 1.00 2.01 O ATOM 530 CB THR A 36 3.061 -0.218 5.212 1.00 1.71 C ATOM 531 OG1 THR A 36 4.118 -0.781 4.464 1.00 1.81 O ATOM 532 CG2 THR A 36 3.582 1.125 5.713 1.00 2.35 C ATOM 0 H THR A 36 2.183 -2.600 4.850 1.00 1.36 H new ATOM 0 HA THR A 36 3.353 -1.208 7.109 1.00 1.56 H new ATOM 0 HB THR A 36 2.166 -0.070 4.608 1.00 1.71 H new ATOM 0 HG1 THR A 36 4.390 -0.156 3.760 1.00 1.81 H new ATOM 0 HG21 THR A 36 3.897 1.733 4.865 1.00 2.35 H new ATOM 0 HG22 THR A 36 2.791 1.642 6.256 1.00 2.35 H new ATOM 0 HG23 THR A 36 4.431 0.961 6.377 1.00 2.35 H new ATOM 540 N VAL A 37 0.154 -0.861 6.309 1.00 1.44 N ATOM 541 CA VAL A 37 -1.160 -0.325 6.705 1.00 1.52 C ATOM 542 C VAL A 37 -2.130 -1.435 7.114 1.00 1.41 C ATOM 543 O VAL A 37 -1.926 -2.602 6.788 1.00 1.22 O ATOM 544 CB VAL A 37 -1.745 0.648 5.659 1.00 1.63 C ATOM 545 CG1 VAL A 37 -0.678 1.584 5.080 1.00 2.50 C ATOM 546 CG2 VAL A 37 -2.450 -0.037 4.494 1.00 2.31 C ATOM 0 H VAL A 37 0.109 -1.465 5.489 1.00 1.44 H new ATOM 0 HA VAL A 37 -1.001 0.279 7.598 1.00 1.52 H new ATOM 0 HB VAL A 37 -2.486 1.216 6.221 1.00 1.63 H new ATOM 0 HG11 VAL A 37 -1.136 2.250 4.349 1.00 2.50 H new ATOM 0 HG12 VAL A 37 -0.238 2.175 5.883 1.00 2.50 H new ATOM 0 HG13 VAL A 37 0.100 0.994 4.596 1.00 2.50 H new ATOM 0 HG21 VAL A 37 -2.832 0.717 3.806 1.00 2.31 H new ATOM 0 HG22 VAL A 37 -1.745 -0.682 3.971 1.00 2.31 H new ATOM 0 HG23 VAL A 37 -3.279 -0.636 4.872 1.00 2.31 H new ATOM 556 N GLU A 38 -3.187 -1.100 7.857 1.00 1.62 N ATOM 557 CA GLU A 38 -4.131 -2.083 8.404 1.00 1.58 C ATOM 558 C GLU A 38 -4.936 -2.797 7.301 1.00 1.40 C ATOM 559 O GLU A 38 -5.416 -2.155 6.362 1.00 1.59 O ATOM 560 CB GLU A 38 -5.058 -1.389 9.418 1.00 2.10 C ATOM 561 CG GLU A 38 -5.714 -2.349 10.413 1.00 2.09 C ATOM 562 CD GLU A 38 -4.661 -2.999 11.311 1.00 2.79 C ATOM 563 OE1 GLU A 38 -4.265 -4.152 11.034 1.00 4.06 O ATOM 564 OE2 GLU A 38 -4.179 -2.350 12.274 1.00 3.16 O ATOM 0 H GLU A 38 -3.415 -0.136 8.098 1.00 1.62 H new ATOM 0 HA GLU A 38 -3.561 -2.860 8.912 1.00 1.58 H new ATOM 0 HB2 GLU A 38 -4.484 -0.644 9.970 1.00 2.10 H new ATOM 0 HB3 GLU A 38 -5.838 -0.853 8.876 1.00 2.10 H new ATOM 0 HG2 GLU A 38 -6.437 -1.809 11.024 1.00 2.09 H new ATOM 0 HG3 GLU A 38 -6.265 -3.119 9.873 1.00 2.09 H new ATOM 571 N SER A 39 -5.100 -4.116 7.423 1.00 1.23 N ATOM 572 CA SER A 39 -5.746 -4.977 6.414 1.00 1.29 C ATOM 573 C SER A 39 -7.223 -5.282 6.724 1.00 1.76 C ATOM 574 O SER A 39 -7.603 -5.233 7.899 1.00 1.98 O ATOM 575 CB SER A 39 -4.960 -6.282 6.284 1.00 1.37 C ATOM 576 OG SER A 39 -3.662 -5.991 5.813 1.00 2.29 O ATOM 0 H SER A 39 -4.782 -4.633 8.243 1.00 1.23 H new ATOM 0 HA SER A 39 -5.737 -4.427 5.473 1.00 1.29 H new ATOM 0 HB2 SER A 39 -4.906 -6.787 7.249 1.00 1.37 H new ATOM 0 HB3 SER A 39 -5.467 -6.960 5.597 1.00 1.37 H new ATOM 0 HG SER A 39 -3.031 -6.656 6.160 1.00 2.29 H new ATOM 582 N PRO A 40 -8.058 -5.642 5.722 1.00 2.06 N ATOM 583 CA PRO A 40 -7.770 -5.733 4.278 1.00 1.92 C ATOM 584 C PRO A 40 -7.535 -4.373 3.600 1.00 1.67 C ATOM 585 O PRO A 40 -7.881 -3.331 4.163 1.00 1.83 O ATOM 586 CB PRO A 40 -8.987 -6.430 3.652 1.00 2.48 C ATOM 587 CG PRO A 40 -9.683 -7.110 4.827 1.00 3.29 C ATOM 588 CD PRO A 40 -9.396 -6.155 5.977 1.00 2.70 C ATOM 0 HA PRO A 40 -6.839 -6.282 4.133 1.00 1.92 H new ATOM 0 HB2 PRO A 40 -9.646 -5.714 3.161 1.00 2.48 H new ATOM 0 HB3 PRO A 40 -8.684 -7.155 2.896 1.00 2.48 H new ATOM 0 HG2 PRO A 40 -10.753 -7.226 4.653 1.00 3.29 H new ATOM 0 HG3 PRO A 40 -9.281 -8.105 5.016 1.00 3.29 H new ATOM 0 HD2 PRO A 40 -10.128 -5.348 6.010 1.00 2.70 H new ATOM 0 HD3 PRO A 40 -9.444 -6.669 6.937 1.00 2.70 H new ATOM 596 N ILE A 41 -6.974 -4.380 2.384 1.00 1.43 N ATOM 597 CA ILE A 41 -6.742 -3.170 1.571 1.00 1.31 C ATOM 598 C ILE A 41 -7.228 -3.316 0.119 1.00 1.32 C ATOM 599 O ILE A 41 -7.614 -4.398 -0.330 1.00 1.38 O ATOM 600 CB ILE A 41 -5.266 -2.701 1.629 1.00 1.14 C ATOM 601 CG1 ILE A 41 -4.231 -3.622 0.948 1.00 2.20 C ATOM 602 CG2 ILE A 41 -4.825 -2.425 3.075 1.00 2.34 C ATOM 603 CD1 ILE A 41 -3.063 -2.827 0.360 1.00 2.97 C ATOM 0 H ILE A 41 -6.662 -5.237 1.927 1.00 1.43 H new ATOM 0 HA ILE A 41 -7.353 -2.390 2.025 1.00 1.31 H new ATOM 0 HB ILE A 41 -5.272 -1.784 1.040 1.00 1.14 H new ATOM 0 HG12 ILE A 41 -3.852 -4.342 1.673 1.00 2.20 H new ATOM 0 HG13 ILE A 41 -4.717 -4.193 0.157 1.00 2.20 H new ATOM 0 HG21 ILE A 41 -3.785 -2.098 3.082 1.00 2.34 H new ATOM 0 HG22 ILE A 41 -5.454 -1.645 3.505 1.00 2.34 H new ATOM 0 HG23 ILE A 41 -4.923 -3.336 3.665 1.00 2.34 H new ATOM 0 HD11 ILE A 41 -2.357 -3.512 -0.110 1.00 2.97 H new ATOM 0 HD12 ILE A 41 -3.439 -2.125 -0.385 1.00 2.97 H new ATOM 0 HD13 ILE A 41 -2.560 -2.277 1.155 1.00 2.97 H new ATOM 615 N SER A 42 -7.196 -2.208 -0.630 1.00 1.33 N ATOM 616 CA SER A 42 -7.426 -2.189 -2.080 1.00 1.33 C ATOM 617 C SER A 42 -6.165 -2.661 -2.822 1.00 1.27 C ATOM 618 O SER A 42 -5.221 -1.899 -3.033 1.00 1.42 O ATOM 619 CB SER A 42 -7.863 -0.780 -2.513 1.00 1.37 C ATOM 620 OG SER A 42 -8.479 -0.809 -3.783 1.00 1.58 O ATOM 0 H SER A 42 -7.007 -1.285 -0.240 1.00 1.33 H new ATOM 0 HA SER A 42 -8.228 -2.880 -2.339 1.00 1.33 H new ATOM 0 HB2 SER A 42 -8.555 -0.368 -1.779 1.00 1.37 H new ATOM 0 HB3 SER A 42 -6.997 -0.119 -2.540 1.00 1.37 H new ATOM 0 HG SER A 42 -8.750 0.098 -4.036 1.00 1.58 H new ATOM 626 N GLU A 43 -6.134 -3.937 -3.217 1.00 1.64 N ATOM 627 CA GLU A 43 -4.968 -4.603 -3.830 1.00 2.07 C ATOM 628 C GLU A 43 -4.473 -3.971 -5.145 1.00 2.37 C ATOM 629 O GLU A 43 -3.305 -4.133 -5.506 1.00 2.68 O ATOM 630 CB GLU A 43 -5.274 -6.103 -4.010 1.00 2.78 C ATOM 631 CG GLU A 43 -6.373 -6.401 -5.041 1.00 3.18 C ATOM 632 CD GLU A 43 -6.783 -7.877 -5.011 1.00 4.22 C ATOM 633 OE1 GLU A 43 -6.297 -8.679 -5.846 1.00 4.68 O ATOM 634 OE2 GLU A 43 -7.620 -8.254 -4.158 1.00 5.25 O ATOM 0 H GLU A 43 -6.938 -4.557 -3.119 1.00 1.64 H new ATOM 0 HA GLU A 43 -4.137 -4.464 -3.139 1.00 2.07 H new ATOM 0 HB2 GLU A 43 -4.360 -6.615 -4.311 1.00 2.78 H new ATOM 0 HB3 GLU A 43 -5.571 -6.520 -3.048 1.00 2.78 H new ATOM 0 HG2 GLU A 43 -7.243 -5.776 -4.839 1.00 3.18 H new ATOM 0 HG3 GLU A 43 -6.019 -6.141 -6.038 1.00 3.18 H new ATOM 641 N ASN A 44 -5.318 -3.204 -5.841 1.00 2.63 N ATOM 642 CA ASN A 44 -4.947 -2.480 -7.060 1.00 3.29 C ATOM 643 C ASN A 44 -4.195 -1.160 -6.792 1.00 3.33 C ATOM 644 O ASN A 44 -3.617 -0.620 -7.735 1.00 4.11 O ATOM 645 CB ASN A 44 -6.195 -2.250 -7.930 1.00 3.58 C ATOM 646 CG ASN A 44 -6.760 -3.535 -8.500 1.00 5.01 C ATOM 647 OD1 ASN A 44 -6.441 -3.955 -9.604 1.00 5.72 O ATOM 648 ND2 ASN A 44 -7.597 -4.213 -7.760 1.00 5.98 N ATOM 0 H ASN A 44 -6.292 -3.067 -5.570 1.00 2.63 H new ATOM 0 HA ASN A 44 -4.239 -3.108 -7.600 1.00 3.29 H new ATOM 0 HB2 ASN A 44 -6.961 -1.755 -7.334 1.00 3.58 H new ATOM 0 HB3 ASN A 44 -5.942 -1.575 -8.748 1.00 3.58 H new ATOM 0 HD21 ASN A 44 -7.984 -5.092 -8.103 1.00 5.98 H new ATOM 0 HD22 ASN A 44 -7.863 -3.863 -6.840 1.00 5.98 H new ATOM 655 N GLY A 45 -4.171 -0.648 -5.551 1.00 2.85 N ATOM 656 CA GLY A 45 -3.494 0.607 -5.189 1.00 3.07 C ATOM 657 C GLY A 45 -4.222 1.435 -4.124 1.00 2.90 C ATOM 658 O GLY A 45 -4.866 2.433 -4.455 1.00 3.72 O ATOM 0 H GLY A 45 -4.628 -1.101 -4.760 1.00 2.85 H new ATOM 0 HA2 GLY A 45 -2.492 0.374 -4.829 1.00 3.07 H new ATOM 0 HA3 GLY A 45 -3.377 1.214 -6.087 1.00 3.07 H new ATOM 662 N TRP A 46 -4.106 1.031 -2.854 1.00 3.12 N ATOM 663 CA TRP A 46 -4.631 1.739 -1.669 1.00 4.63 C ATOM 664 C TRP A 46 -3.682 2.827 -1.130 1.00 4.01 C ATOM 665 O TRP A 46 -4.106 3.737 -0.408 1.00 4.09 O ATOM 666 CB TRP A 46 -4.861 0.673 -0.588 1.00 6.43 C ATOM 667 CG TRP A 46 -5.507 1.098 0.698 1.00 8.41 C ATOM 668 CD1 TRP A 46 -5.016 0.816 1.924 1.00 9.22 C ATOM 669 CD2 TRP A 46 -6.743 1.845 0.930 1.00 10.03 C ATOM 670 NE1 TRP A 46 -5.866 1.298 2.899 1.00 11.20 N ATOM 671 CE2 TRP A 46 -6.933 1.970 2.342 1.00 11.74 C ATOM 672 CE3 TRP A 46 -7.720 2.439 0.098 1.00 10.31 C ATOM 673 CZ2 TRP A 46 -8.021 2.662 2.894 1.00 13.57 C ATOM 674 CZ3 TRP A 46 -8.814 3.138 0.644 1.00 12.14 C ATOM 675 CH2 TRP A 46 -8.963 3.257 2.037 1.00 13.73 C ATOM 0 H TRP A 46 -3.624 0.166 -2.608 1.00 3.12 H new ATOM 0 HA TRP A 46 -5.546 2.260 -1.949 1.00 4.63 H new ATOM 0 HB2 TRP A 46 -5.473 -0.117 -1.024 1.00 6.43 H new ATOM 0 HB3 TRP A 46 -3.895 0.230 -0.345 1.00 6.43 H new ATOM 0 HD1 TRP A 46 -4.092 0.290 2.114 1.00 9.22 H new ATOM 0 HE1 TRP A 46 -5.723 1.173 3.901 1.00 11.20 H new ATOM 0 HE3 TRP A 46 -7.626 2.355 -0.975 1.00 10.31 H new ATOM 0 HZ2 TRP A 46 -8.134 2.737 3.965 1.00 13.57 H new ATOM 0 HZ3 TRP A 46 -9.545 3.586 -0.013 1.00 12.14 H new ATOM 0 HH2 TRP A 46 -9.799 3.804 2.447 1.00 13.73 H new ATOM 686 N CYS A 47 -2.397 2.699 -1.469 1.00 3.71 N ATOM 687 CA CYS A 47 -1.265 3.483 -0.981 1.00 3.38 C ATOM 688 C CYS A 47 -0.243 3.763 -2.093 1.00 3.98 C ATOM 689 O CYS A 47 -0.464 3.458 -3.269 1.00 4.71 O ATOM 690 CB CYS A 47 -0.647 2.675 0.161 1.00 2.95 C ATOM 691 SG CYS A 47 0.950 3.044 0.940 1.00 2.38 S ATOM 0 H CYS A 47 -2.101 1.992 -2.142 1.00 3.71 H new ATOM 0 HA CYS A 47 -1.592 4.464 -0.635 1.00 3.38 H new ATOM 0 HB2 CYS A 47 -1.383 2.680 0.965 1.00 2.95 H new ATOM 0 HB3 CYS A 47 -0.576 1.649 -0.200 1.00 2.95 H new ATOM 0 HG CYS A 47 1.027 4.317 1.190 1.00 2.38 H new ATOM 696 N ARG A 48 0.873 4.374 -1.689 1.00 3.81 N ATOM 697 CA ARG A 48 1.898 4.957 -2.568 1.00 4.41 C ATOM 698 C ARG A 48 3.349 4.688 -2.160 1.00 4.34 C ATOM 699 O ARG A 48 4.232 4.890 -2.989 1.00 5.11 O ATOM 700 CB ARG A 48 1.635 6.470 -2.700 1.00 4.79 C ATOM 701 CG ARG A 48 1.753 7.263 -1.384 1.00 3.85 C ATOM 702 CD ARG A 48 1.631 8.775 -1.619 1.00 4.02 C ATOM 703 NE ARG A 48 2.840 9.342 -2.247 1.00 4.04 N ATOM 704 CZ ARG A 48 2.967 9.857 -3.458 1.00 5.08 C ATOM 705 NH1 ARG A 48 2.028 9.854 -4.357 1.00 6.13 N ATOM 706 NH2 ARG A 48 4.096 10.384 -3.816 1.00 5.66 N ATOM 0 H ARG A 48 1.100 4.482 -0.700 1.00 3.81 H new ATOM 0 HA ARG A 48 1.799 4.452 -3.529 1.00 4.41 H new ATOM 0 HB2 ARG A 48 2.338 6.885 -3.422 1.00 4.79 H new ATOM 0 HB3 ARG A 48 0.635 6.617 -3.108 1.00 4.79 H new ATOM 0 HG2 ARG A 48 0.975 6.938 -0.693 1.00 3.85 H new ATOM 0 HG3 ARG A 48 2.711 7.044 -0.912 1.00 3.85 H new ATOM 0 HD2 ARG A 48 0.767 8.974 -2.253 1.00 4.02 H new ATOM 0 HD3 ARG A 48 1.449 9.275 -0.668 1.00 4.02 H new ATOM 0 HE ARG A 48 3.684 9.336 -1.675 1.00 4.04 H new ATOM 0 HH11 ARG A 48 1.122 9.435 -4.147 1.00 6.13 H new ATOM 0 HH12 ARG A 48 2.197 10.271 -5.273 1.00 6.13 H new ATOM 0 HH21 ARG A 48 4.881 10.400 -3.165 1.00 5.66 H new ATOM 0 HH22 ARG A 48 4.200 10.783 -4.749 1.00 5.66 H new ATOM 720 N LEU A 49 3.627 4.281 -0.916 1.00 3.53 N ATOM 721 CA LEU A 49 5.006 4.150 -0.426 1.00 3.54 C ATOM 722 C LEU A 49 5.130 3.105 0.691 1.00 2.65 C ATOM 723 O LEU A 49 4.877 3.391 1.863 1.00 3.44 O ATOM 724 CB LEU A 49 5.512 5.539 0.028 1.00 4.25 C ATOM 725 CG LEU A 49 7.004 5.577 0.417 1.00 4.73 C ATOM 726 CD1 LEU A 49 7.924 5.305 -0.775 1.00 5.90 C ATOM 727 CD2 LEU A 49 7.359 6.950 0.988 1.00 5.56 C ATOM 0 H LEU A 49 2.915 4.036 -0.228 1.00 3.53 H new ATOM 0 HA LEU A 49 5.634 3.787 -1.240 1.00 3.54 H new ATOM 0 HB2 LEU A 49 5.340 6.255 -0.775 1.00 4.25 H new ATOM 0 HB3 LEU A 49 4.918 5.868 0.881 1.00 4.25 H new ATOM 0 HG LEU A 49 7.155 4.793 1.159 1.00 4.73 H new ATOM 0 HD11 LEU A 49 8.963 5.343 -0.449 1.00 5.90 H new ATOM 0 HD12 LEU A 49 7.708 4.318 -1.184 1.00 5.90 H new ATOM 0 HD13 LEU A 49 7.757 6.060 -1.543 1.00 5.90 H new ATOM 0 HD21 LEU A 49 8.414 6.969 1.260 1.00 5.56 H new ATOM 0 HD22 LEU A 49 7.164 7.717 0.239 1.00 5.56 H new ATOM 0 HD23 LEU A 49 6.752 7.144 1.873 1.00 5.56 H new ATOM 739 N TYR A 50 5.623 1.921 0.328 1.00 1.71 N ATOM 740 CA TYR A 50 6.062 0.874 1.256 1.00 1.48 C ATOM 741 C TYR A 50 6.949 1.416 2.380 1.00 2.65 C ATOM 742 O TYR A 50 7.755 2.330 2.173 1.00 3.28 O ATOM 743 CB TYR A 50 6.866 -0.209 0.509 1.00 1.70 C ATOM 744 CG TYR A 50 7.553 0.219 -0.777 1.00 2.17 C ATOM 745 CD1 TYR A 50 8.861 0.741 -0.741 1.00 3.22 C ATOM 746 CD2 TYR A 50 6.882 0.093 -2.009 1.00 3.18 C ATOM 747 CE1 TYR A 50 9.500 1.127 -1.935 1.00 4.12 C ATOM 748 CE2 TYR A 50 7.526 0.454 -3.206 1.00 4.24 C ATOM 749 CZ TYR A 50 8.836 0.976 -3.171 1.00 4.38 C ATOM 750 OH TYR A 50 9.451 1.317 -4.333 1.00 5.58 O ATOM 0 H TYR A 50 5.732 1.654 -0.650 1.00 1.71 H new ATOM 0 HA TYR A 50 5.153 0.459 1.691 1.00 1.48 H new ATOM 0 HB2 TYR A 50 7.625 -0.598 1.187 1.00 1.70 H new ATOM 0 HB3 TYR A 50 6.192 -1.034 0.277 1.00 1.70 H new ATOM 0 HD1 TYR A 50 9.374 0.845 0.203 1.00 3.22 H new ATOM 0 HD2 TYR A 50 5.870 -0.282 -2.035 1.00 3.18 H new ATOM 0 HE1 TYR A 50 10.498 1.539 -1.905 1.00 4.12 H new ATOM 0 HE2 TYR A 50 7.018 0.332 -4.151 1.00 4.24 H new ATOM 0 HH TYR A 50 9.115 0.751 -5.059 1.00 5.58 H new