USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 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 20 LYS NZ :NH3+ -158:sc= 0.589 (180deg=0.211) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.506 USER MOD Set 2.1: A 13 GLN : amide:sc= 0.937 K(o=2,f=-3.9) USER MOD Set 2.2: A 17 ASN : amide:sc= 1.03 K(o=2,f=-2.9!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0475 USER MOD Single : A 7 HIS : no HD1:sc= -0.54 K(o=-0.54,f=-3.3) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00263) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot -90:sc= -2.96 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.733 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -73:sc= 1.01 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.0559 USER MOD Single : A 36 THR OG1 : rot -150:sc= 0.0152 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.0735 X(o=-0.074,f=-0.13) USER MOD Single : A 47 CYS SG : rot -2:sc= 0.181 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 5.108 4.187 9.629 1.00 3.93 N ATOM 88 CA SER A 6 3.942 5.073 9.538 1.00 4.17 C ATOM 89 C SER A 6 3.397 5.065 8.104 1.00 3.57 C ATOM 90 O SER A 6 4.117 5.340 7.144 1.00 3.43 O ATOM 91 CB SER A 6 4.336 6.499 9.942 1.00 5.27 C ATOM 92 OG SER A 6 3.303 7.418 9.622 1.00 5.10 O ATOM 0 HA SER A 6 3.167 4.716 10.216 1.00 4.17 H new ATOM 0 HB2 SER A 6 4.542 6.535 11.012 1.00 5.27 H new ATOM 0 HB3 SER A 6 5.255 6.786 9.431 1.00 5.27 H new ATOM 0 HG SER A 6 3.574 8.321 9.889 1.00 5.10 H new ATOM 98 N HIS A 7 2.101 4.802 7.947 1.00 3.38 N ATOM 99 CA HIS A 7 1.417 4.845 6.647 1.00 2.94 C ATOM 100 C HIS A 7 1.248 6.276 6.106 1.00 2.74 C ATOM 101 O HIS A 7 1.112 6.469 4.898 1.00 2.45 O ATOM 102 CB HIS A 7 0.092 4.083 6.750 1.00 3.03 C ATOM 103 CG HIS A 7 -0.794 4.481 7.906 1.00 3.29 C ATOM 104 ND1 HIS A 7 -0.729 5.678 8.625 1.00 3.78 N ATOM 105 CD2 HIS A 7 -1.728 3.674 8.482 1.00 3.65 C ATOM 106 CE1 HIS A 7 -1.624 5.562 9.618 1.00 3.97 C ATOM 107 NE2 HIS A 7 -2.241 4.373 9.547 1.00 3.99 N ATOM 0 H HIS A 7 1.487 4.551 8.722 1.00 3.38 H new ATOM 0 HA HIS A 7 2.045 4.348 5.907 1.00 2.94 H new ATOM 0 HB2 HIS A 7 -0.463 4.226 5.823 1.00 3.03 H new ATOM 0 HB3 HIS A 7 0.310 3.018 6.831 1.00 3.03 H new ATOM 0 HD2 HIS A 7 -2.009 2.681 8.164 1.00 3.65 H new ATOM 0 HE1 HIS A 7 -1.819 6.316 10.366 1.00 3.97 H new ATOM 0 HE2 HIS A 7 -2.970 4.043 10.179 1.00 3.99 H new ATOM 115 N LYS A 8 1.350 7.288 6.974 1.00 3.16 N ATOM 116 CA LYS A 8 1.476 8.710 6.605 1.00 3.36 C ATOM 117 C LYS A 8 2.891 9.055 6.109 1.00 3.50 C ATOM 118 O LYS A 8 3.033 9.866 5.194 1.00 3.47 O ATOM 119 CB LYS A 8 1.060 9.616 7.783 1.00 4.11 C ATOM 120 CG LYS A 8 -0.296 9.322 8.451 1.00 3.62 C ATOM 121 CD LYS A 8 -1.472 9.266 7.465 1.00 3.54 C ATOM 122 CE LYS A 8 -2.822 9.090 8.172 1.00 3.83 C ATOM 123 NZ LYS A 8 -3.261 10.325 8.864 1.00 4.63 N ATOM 0 H LYS A 8 1.348 7.141 7.983 1.00 3.16 H new ATOM 0 HA LYS A 8 0.796 8.894 5.773 1.00 3.36 H new ATOM 0 HB2 LYS A 8 1.834 9.553 8.548 1.00 4.11 H new ATOM 0 HB3 LYS A 8 1.046 10.647 7.428 1.00 4.11 H new ATOM 0 HG2 LYS A 8 -0.232 8.371 8.980 1.00 3.62 H new ATOM 0 HG3 LYS A 8 -0.497 10.090 9.198 1.00 3.62 H new ATOM 0 HD2 LYS A 8 -1.491 10.182 6.875 1.00 3.54 H new ATOM 0 HD3 LYS A 8 -1.320 8.441 6.769 1.00 3.54 H new ATOM 0 HE2 LYS A 8 -3.577 8.798 7.442 1.00 3.83 H new ATOM 0 HE3 LYS A 8 -2.747 8.278 8.895 1.00 3.83 H new ATOM 0 HZ1 LYS A 8 -4.193 10.167 9.298 1.00 4.63 H new ATOM 0 HZ2 LYS A 8 -2.572 10.572 9.603 1.00 4.63 H new ATOM 0 HZ3 LYS A 8 -3.326 11.103 8.177 1.00 4.63 H new ATOM 137 N ASP A 9 3.928 8.383 6.622 1.00 3.78 N ATOM 138 CA ASP A 9 5.308 8.439 6.094 1.00 4.09 C ATOM 139 C ASP A 9 5.476 7.620 4.790 1.00 3.59 C ATOM 140 O ASP A 9 6.487 7.761 4.094 1.00 3.91 O ATOM 141 CB ASP A 9 6.312 8.022 7.192 1.00 4.70 C ATOM 142 CG ASP A 9 7.747 8.509 6.944 1.00 6.24 C ATOM 143 OD1 ASP A 9 7.940 9.718 6.679 1.00 7.04 O ATOM 144 OD2 ASP A 9 8.715 7.719 7.070 1.00 7.22 O ATOM 0 H ASP A 9 3.836 7.771 7.433 1.00 3.78 H new ATOM 0 HA ASP A 9 5.524 9.470 5.815 1.00 4.09 H new ATOM 0 HB2 ASP A 9 5.968 8.410 8.151 1.00 4.70 H new ATOM 0 HB3 ASP A 9 6.317 6.935 7.272 1.00 4.70 H new ATOM 149 N ALA A 10 4.469 6.807 4.438 1.00 2.95 N ATOM 150 CA ALA A 10 4.331 6.071 3.175 1.00 2.58 C ATOM 151 C ALA A 10 3.294 6.662 2.185 1.00 2.28 C ATOM 152 O ALA A 10 3.240 6.231 1.032 1.00 2.31 O ATOM 153 CB ALA A 10 4.010 4.609 3.508 1.00 2.34 C ATOM 0 H ALA A 10 3.683 6.636 5.065 1.00 2.95 H new ATOM 0 HA ALA A 10 5.279 6.157 2.644 1.00 2.58 H new ATOM 0 HB1 ALA A 10 3.903 4.041 2.584 1.00 2.34 H new ATOM 0 HB2 ALA A 10 4.819 4.185 4.103 1.00 2.34 H new ATOM 0 HB3 ALA A 10 3.080 4.561 4.074 1.00 2.34 H new ATOM 159 N GLY A 11 2.484 7.644 2.606 1.00 2.29 N ATOM 160 CA GLY A 11 1.563 8.402 1.749 1.00 2.46 C ATOM 161 C GLY A 11 0.309 7.652 1.277 1.00 1.75 C ATOM 162 O GLY A 11 0.046 7.626 0.076 1.00 1.85 O ATOM 0 H GLY A 11 2.451 7.941 3.581 1.00 2.29 H new ATOM 0 HA2 GLY A 11 1.246 9.294 2.290 1.00 2.46 H new ATOM 0 HA3 GLY A 11 2.112 8.740 0.870 1.00 2.46 H new ATOM 166 N TYR A 12 -0.450 7.012 2.178 1.00 1.44 N ATOM 167 CA TYR A 12 -1.602 6.172 1.795 1.00 1.12 C ATOM 168 C TYR A 12 -2.965 6.893 1.667 1.00 1.29 C ATOM 169 O TYR A 12 -3.273 7.818 2.425 1.00 1.46 O ATOM 170 CB TYR A 12 -1.657 4.900 2.654 1.00 1.30 C ATOM 171 CG TYR A 12 -2.617 4.924 3.824 1.00 2.11 C ATOM 172 CD1 TYR A 12 -2.379 5.762 4.928 1.00 2.30 C ATOM 173 CD2 TYR A 12 -3.733 4.067 3.812 1.00 3.60 C ATOM 174 CE1 TYR A 12 -3.224 5.702 6.051 1.00 3.14 C ATOM 175 CE2 TYR A 12 -4.604 4.034 4.920 1.00 4.54 C ATOM 176 CZ TYR A 12 -4.334 4.831 6.055 1.00 4.10 C ATOM 177 OH TYR A 12 -5.120 4.758 7.163 1.00 5.14 O ATOM 0 H TYR A 12 -0.288 7.059 3.184 1.00 1.44 H new ATOM 0 HA TYR A 12 -1.411 5.882 0.762 1.00 1.12 H new ATOM 0 HB2 TYR A 12 -1.924 4.063 2.009 1.00 1.30 H new ATOM 0 HB3 TYR A 12 -0.656 4.701 3.036 1.00 1.30 H new ATOM 0 HD1 TYR A 12 -1.548 6.451 4.914 1.00 2.30 H new ATOM 0 HD2 TYR A 12 -3.922 3.436 2.956 1.00 3.60 H new ATOM 0 HE1 TYR A 12 -3.023 6.323 6.911 1.00 3.14 H new ATOM 0 HE2 TYR A 12 -5.478 3.399 4.901 1.00 4.54 H new ATOM 0 HH TYR A 12 -5.843 4.115 7.009 1.00 5.14 H new ATOM 187 N GLN A 13 -3.791 6.452 0.709 1.00 1.64 N ATOM 188 CA GLN A 13 -5.107 7.000 0.331 1.00 2.20 C ATOM 189 C GLN A 13 -6.054 5.889 -0.207 1.00 2.57 C ATOM 190 O GLN A 13 -6.007 4.772 0.303 1.00 3.34 O ATOM 191 CB GLN A 13 -4.897 8.221 -0.591 1.00 2.63 C ATOM 192 CG GLN A 13 -4.207 7.934 -1.936 1.00 2.94 C ATOM 193 CD GLN A 13 -4.030 9.186 -2.794 1.00 3.41 C ATOM 194 OE1 GLN A 13 -2.938 9.554 -3.208 1.00 2.80 O ATOM 195 NE2 GLN A 13 -5.088 9.898 -3.110 1.00 5.14 N ATOM 0 H GLN A 13 -3.543 5.646 0.135 1.00 1.64 H new ATOM 0 HA GLN A 13 -5.641 7.375 1.204 1.00 2.20 H new ATOM 0 HB2 GLN A 13 -5.869 8.672 -0.792 1.00 2.63 H new ATOM 0 HB3 GLN A 13 -4.307 8.962 -0.052 1.00 2.63 H new ATOM 0 HG2 GLN A 13 -3.231 7.487 -1.749 1.00 2.94 H new ATOM 0 HG3 GLN A 13 -4.793 7.200 -2.490 1.00 2.94 H new ATOM 0 HE21 GLN A 13 -6.010 9.615 -2.779 1.00 5.14 H new ATOM 0 HE22 GLN A 13 -4.987 10.734 -3.686 1.00 5.14 H new ATOM 204 N GLU A 14 -6.960 6.152 -1.166 1.00 2.43 N ATOM 205 CA GLU A 14 -7.779 5.104 -1.833 1.00 2.78 C ATOM 206 C GLU A 14 -7.188 4.604 -3.178 1.00 3.13 C ATOM 207 O GLU A 14 -7.810 3.818 -3.908 1.00 3.54 O ATOM 208 CB GLU A 14 -9.233 5.575 -2.021 1.00 2.79 C ATOM 209 CG GLU A 14 -10.027 5.694 -0.716 1.00 3.29 C ATOM 210 CD GLU A 14 -11.517 5.912 -1.015 1.00 3.46 C ATOM 211 OE1 GLU A 14 -12.294 4.924 -1.012 1.00 4.58 O ATOM 212 OE2 GLU A 14 -11.923 7.074 -1.257 1.00 3.08 O ATOM 0 H GLU A 14 -7.151 7.095 -1.506 1.00 2.43 H new ATOM 0 HA GLU A 14 -7.763 4.247 -1.160 1.00 2.78 H new ATOM 0 HB2 GLU A 14 -9.228 6.544 -2.520 1.00 2.79 H new ATOM 0 HB3 GLU A 14 -9.746 4.878 -2.684 1.00 2.79 H new ATOM 0 HG2 GLU A 14 -9.897 4.791 -0.120 1.00 3.29 H new ATOM 0 HG3 GLU A 14 -9.643 6.524 -0.123 1.00 3.29 H new ATOM 219 N SER A 15 -5.988 5.074 -3.518 1.00 3.14 N ATOM 220 CA SER A 15 -5.294 4.962 -4.808 1.00 3.38 C ATOM 221 C SER A 15 -3.766 4.944 -4.599 1.00 3.13 C ATOM 222 O SER A 15 -3.301 5.320 -3.520 1.00 3.67 O ATOM 223 CB SER A 15 -5.708 6.146 -5.697 1.00 3.62 C ATOM 224 OG SER A 15 -5.346 7.381 -5.116 1.00 3.49 O ATOM 0 H SER A 15 -5.425 5.588 -2.841 1.00 3.14 H new ATOM 0 HA SER A 15 -5.573 4.028 -5.295 1.00 3.38 H new ATOM 0 HB2 SER A 15 -5.236 6.051 -6.675 1.00 3.62 H new ATOM 0 HB3 SER A 15 -6.786 6.121 -5.859 1.00 3.62 H new ATOM 0 HG SER A 15 -5.621 8.113 -5.706 1.00 3.49 H new ATOM 230 N PRO A 16 -2.946 4.515 -5.581 1.00 2.47 N ATOM 231 CA PRO A 16 -1.497 4.672 -5.476 1.00 2.19 C ATOM 232 C PRO A 16 -1.109 6.154 -5.541 1.00 2.70 C ATOM 233 O PRO A 16 -1.576 6.891 -6.412 1.00 2.73 O ATOM 234 CB PRO A 16 -0.896 3.888 -6.641 1.00 1.91 C ATOM 235 CG PRO A 16 -2.016 3.880 -7.684 1.00 1.60 C ATOM 236 CD PRO A 16 -3.304 3.907 -6.857 1.00 2.05 C ATOM 0 HA PRO A 16 -1.122 4.297 -4.524 1.00 2.19 H new ATOM 0 HB2 PRO A 16 0.005 4.367 -7.024 1.00 1.91 H new ATOM 0 HB3 PRO A 16 -0.618 2.877 -6.343 1.00 1.91 H new ATOM 0 HG2 PRO A 16 -1.950 4.744 -8.345 1.00 1.60 H new ATOM 0 HG3 PRO A 16 -1.966 2.992 -8.314 1.00 1.60 H new ATOM 0 HD2 PRO A 16 -4.080 4.484 -7.361 1.00 2.05 H new ATOM 0 HD3 PRO A 16 -3.697 2.901 -6.714 1.00 2.05 H new ATOM 244 N ASN A 17 -0.207 6.588 -4.663 1.00 3.42 N ATOM 245 CA ASN A 17 0.205 7.995 -4.562 1.00 4.57 C ATOM 246 C ASN A 17 1.430 8.344 -5.447 1.00 5.04 C ATOM 247 O ASN A 17 1.906 9.481 -5.437 1.00 6.40 O ATOM 248 CB ASN A 17 0.365 8.308 -3.064 1.00 5.62 C ATOM 249 CG ASN A 17 0.642 9.767 -2.750 1.00 7.07 C ATOM 250 OD1 ASN A 17 1.757 10.182 -2.468 1.00 7.65 O ATOM 251 ND2 ASN A 17 -0.369 10.600 -2.794 1.00 8.10 N ATOM 0 H ASN A 17 0.263 5.975 -3.997 1.00 3.42 H new ATOM 0 HA ASN A 17 -0.558 8.653 -4.978 1.00 4.57 H new ATOM 0 HB2 ASN A 17 -0.543 8.004 -2.544 1.00 5.62 H new ATOM 0 HB3 ASN A 17 1.179 7.703 -2.665 1.00 5.62 H new ATOM 0 HD21 ASN A 17 -0.224 11.589 -2.594 1.00 8.10 H new ATOM 0 HD22 ASN A 17 -1.301 10.259 -3.029 1.00 8.10 H new ATOM 258 N GLY A 18 1.923 7.387 -6.245 1.00 4.67 N ATOM 259 CA GLY A 18 3.089 7.531 -7.124 1.00 5.22 C ATOM 260 C GLY A 18 3.199 6.427 -8.184 1.00 4.52 C ATOM 261 O GLY A 18 2.197 5.805 -8.554 1.00 4.71 O ATOM 0 H GLY A 18 1.505 6.458 -6.297 1.00 4.67 H new ATOM 0 HA2 GLY A 18 3.040 8.499 -7.623 1.00 5.22 H new ATOM 0 HA3 GLY A 18 3.994 7.531 -6.516 1.00 5.22 H new ATOM 265 N ALA A 19 4.415 6.186 -8.682 1.00 4.03 N ATOM 266 CA ALA A 19 4.712 5.151 -9.676 1.00 3.61 C ATOM 267 C ALA A 19 4.675 3.717 -9.104 1.00 2.78 C ATOM 268 O ALA A 19 4.413 2.767 -9.850 1.00 2.76 O ATOM 269 CB ALA A 19 6.077 5.467 -10.298 1.00 3.88 C ATOM 0 H ALA A 19 5.239 6.717 -8.399 1.00 4.03 H new ATOM 0 HA ALA A 19 3.929 5.170 -10.434 1.00 3.61 H new ATOM 0 HB1 ALA A 19 6.322 4.710 -11.043 1.00 3.88 H new ATOM 0 HB2 ALA A 19 6.042 6.447 -10.775 1.00 3.88 H new ATOM 0 HB3 ALA A 19 6.840 5.470 -9.519 1.00 3.88 H new ATOM 275 N LYS A 20 4.897 3.548 -7.791 1.00 2.49 N ATOM 276 CA LYS A 20 4.717 2.271 -7.077 1.00 1.82 C ATOM 277 C LYS A 20 3.260 2.025 -6.661 1.00 1.27 C ATOM 278 O LYS A 20 2.436 2.940 -6.638 1.00 1.47 O ATOM 279 CB LYS A 20 5.691 2.193 -5.881 1.00 2.14 C ATOM 280 CG LYS A 20 7.158 1.928 -6.276 1.00 2.69 C ATOM 281 CD LYS A 20 7.311 0.595 -7.024 1.00 2.62 C ATOM 282 CE LYS A 20 8.753 0.091 -7.102 1.00 3.31 C ATOM 283 NZ LYS A 20 8.799 -1.179 -7.866 1.00 4.49 N ATOM 0 H LYS A 20 5.212 4.306 -7.185 1.00 2.49 H new ATOM 0 HA LYS A 20 4.959 1.464 -7.768 1.00 1.82 H new ATOM 0 HB2 LYS A 20 5.640 3.128 -5.324 1.00 2.14 H new ATOM 0 HB3 LYS A 20 5.359 1.402 -5.208 1.00 2.14 H new ATOM 0 HG2 LYS A 20 7.519 2.742 -6.905 1.00 2.69 H new ATOM 0 HG3 LYS A 20 7.780 1.917 -5.381 1.00 2.69 H new ATOM 0 HD2 LYS A 20 6.699 -0.160 -6.531 1.00 2.62 H new ATOM 0 HD3 LYS A 20 6.921 0.710 -8.035 1.00 2.62 H new ATOM 0 HE2 LYS A 20 9.384 0.839 -7.583 1.00 3.31 H new ATOM 0 HE3 LYS A 20 9.149 -0.063 -6.098 1.00 3.31 H new ATOM 0 HZ1 LYS A 20 9.661 -1.704 -7.615 1.00 4.49 H new ATOM 0 HZ2 LYS A 20 7.964 -1.754 -7.635 1.00 4.49 H new ATOM 0 HZ3 LYS A 20 8.805 -0.971 -8.885 1.00 4.49 H new ATOM 297 N ARG A 21 2.942 0.764 -6.348 1.00 1.14 N ATOM 298 CA ARG A 21 1.648 0.297 -5.824 1.00 0.90 C ATOM 299 C ARG A 21 1.825 -0.961 -4.971 1.00 0.87 C ATOM 300 O ARG A 21 2.804 -1.692 -5.142 1.00 0.95 O ATOM 301 CB ARG A 21 0.670 0.039 -6.997 1.00 1.17 C ATOM 302 CG ARG A 21 0.750 -1.369 -7.613 1.00 1.56 C ATOM 303 CD ARG A 21 -0.108 -1.486 -8.878 1.00 1.97 C ATOM 304 NE ARG A 21 0.253 -2.672 -9.678 1.00 2.85 N ATOM 305 CZ ARG A 21 -0.492 -3.729 -9.953 1.00 3.52 C ATOM 306 NH1 ARG A 21 -1.630 -3.995 -9.388 1.00 3.87 N ATOM 307 NH2 ARG A 21 -0.097 -4.594 -10.835 1.00 4.48 N ATOM 0 H ARG A 21 3.611 0.002 -6.458 1.00 1.14 H new ATOM 0 HA ARG A 21 1.229 1.072 -5.182 1.00 0.90 H new ATOM 0 HB2 ARG A 21 -0.348 0.208 -6.645 1.00 1.17 H new ATOM 0 HB3 ARG A 21 0.863 0.773 -7.779 1.00 1.17 H new ATOM 0 HG2 ARG A 21 1.787 -1.602 -7.854 1.00 1.56 H new ATOM 0 HG3 ARG A 21 0.420 -2.106 -6.880 1.00 1.56 H new ATOM 0 HD2 ARG A 21 -1.160 -1.542 -8.599 1.00 1.97 H new ATOM 0 HD3 ARG A 21 0.014 -0.588 -9.484 1.00 1.97 H new ATOM 0 HE ARG A 21 1.196 -2.677 -10.068 1.00 2.85 H new ATOM 0 HH11 ARG A 21 -2.006 -3.367 -8.678 1.00 3.87 H new ATOM 0 HH12 ARG A 21 -2.148 -4.832 -9.654 1.00 3.87 H new ATOM 0 HH21 ARG A 21 0.791 -4.460 -11.319 1.00 4.48 H new ATOM 0 HH22 ARG A 21 -0.674 -5.408 -11.045 1.00 4.48 H new ATOM 321 N CYS A 22 0.817 -1.280 -4.170 1.00 0.91 N ATOM 322 CA CYS A 22 0.589 -2.570 -3.536 1.00 0.98 C ATOM 323 C CYS A 22 0.838 -3.762 -4.483 1.00 1.23 C ATOM 324 O CYS A 22 0.046 -4.011 -5.389 1.00 1.37 O ATOM 325 CB CYS A 22 -0.876 -2.509 -3.101 1.00 1.10 C ATOM 326 SG CYS A 22 -1.260 -0.971 -2.227 1.00 1.05 S ATOM 0 H CYS A 22 0.093 -0.603 -3.932 1.00 0.91 H new ATOM 0 HA CYS A 22 1.280 -2.736 -2.710 1.00 0.98 H new ATOM 0 HB2 CYS A 22 -1.518 -2.598 -3.977 1.00 1.10 H new ATOM 0 HB3 CYS A 22 -1.098 -3.358 -2.455 1.00 1.10 H new ATOM 0 HG CYS A 22 -1.060 -1.134 -0.953 1.00 1.05 H new ATOM 331 N GLY A 23 1.945 -4.487 -4.306 1.00 1.76 N ATOM 332 CA GLY A 23 2.345 -5.620 -5.164 1.00 2.10 C ATOM 333 C GLY A 23 3.559 -5.356 -6.064 1.00 2.10 C ATOM 334 O GLY A 23 4.075 -6.286 -6.685 1.00 2.56 O ATOM 0 H GLY A 23 2.605 -4.305 -3.550 1.00 1.76 H new ATOM 0 HA2 GLY A 23 2.563 -6.478 -4.528 1.00 2.10 H new ATOM 0 HA3 GLY A 23 1.499 -5.896 -5.793 1.00 2.10 H new ATOM 338 N THR A 24 4.073 -4.125 -6.094 1.00 1.88 N ATOM 339 CA THR A 24 5.493 -3.844 -6.402 1.00 2.13 C ATOM 340 C THR A 24 6.144 -2.843 -5.425 1.00 1.98 C ATOM 341 O THR A 24 7.322 -2.498 -5.553 1.00 2.50 O ATOM 342 CB THR A 24 5.691 -3.527 -7.895 1.00 2.44 C ATOM 343 OG1 THR A 24 7.059 -3.429 -8.218 1.00 3.86 O ATOM 344 CG2 THR A 24 4.999 -2.246 -8.349 1.00 2.77 C ATOM 0 H THR A 24 3.522 -3.287 -5.906 1.00 1.88 H new ATOM 0 HA THR A 24 6.056 -4.760 -6.225 1.00 2.13 H new ATOM 0 HB THR A 24 5.230 -4.363 -8.421 1.00 2.44 H new ATOM 0 HG1 THR A 24 7.156 -3.229 -9.172 1.00 3.86 H new ATOM 0 HG21 THR A 24 5.184 -2.090 -9.412 1.00 2.77 H new ATOM 0 HG22 THR A 24 3.926 -2.331 -8.176 1.00 2.77 H new ATOM 0 HG23 THR A 24 5.392 -1.401 -7.784 1.00 2.77 H new ATOM 352 N CYS A 25 5.417 -2.442 -4.373 1.00 1.55 N ATOM 353 CA CYS A 25 5.989 -2.130 -3.062 1.00 1.55 C ATOM 354 C CYS A 25 6.652 -3.391 -2.465 1.00 1.66 C ATOM 355 O CYS A 25 6.437 -4.509 -2.950 1.00 2.60 O ATOM 356 CB CYS A 25 4.875 -1.574 -2.155 1.00 1.25 C ATOM 357 SG CYS A 25 4.158 -2.820 -1.071 1.00 1.03 S ATOM 0 H CYS A 25 4.405 -2.325 -4.412 1.00 1.55 H new ATOM 0 HA CYS A 25 6.766 -1.371 -3.153 1.00 1.55 H new ATOM 0 HB2 CYS A 25 5.279 -0.763 -1.549 1.00 1.25 H new ATOM 0 HB3 CYS A 25 4.089 -1.146 -2.777 1.00 1.25 H new ATOM 0 HG CYS A 25 3.231 -2.277 -0.339 1.00 1.03 H new ATOM 362 N ARG A 26 7.457 -3.240 -1.406 1.00 1.87 N ATOM 363 CA ARG A 26 8.218 -4.353 -0.806 1.00 2.04 C ATOM 364 C ARG A 26 7.449 -5.181 0.235 1.00 2.04 C ATOM 365 O ARG A 26 8.017 -6.156 0.725 1.00 2.62 O ATOM 366 CB ARG A 26 9.554 -3.852 -0.222 1.00 2.44 C ATOM 367 CG ARG A 26 10.503 -3.089 -1.167 1.00 2.59 C ATOM 368 CD ARG A 26 11.345 -3.983 -2.086 1.00 2.70 C ATOM 369 NE ARG A 26 10.528 -4.714 -3.066 1.00 3.31 N ATOM 370 CZ ARG A 26 10.188 -4.338 -4.281 1.00 4.37 C ATOM 371 NH1 ARG A 26 10.565 -3.222 -4.827 1.00 4.93 N ATOM 372 NH2 ARG A 26 9.437 -5.131 -4.978 1.00 5.97 N ATOM 0 H ARG A 26 7.602 -2.345 -0.938 1.00 1.87 H new ATOM 0 HA ARG A 26 8.408 -5.039 -1.631 1.00 2.04 H new ATOM 0 HB2 ARG A 26 9.329 -3.203 0.624 1.00 2.44 H new ATOM 0 HB3 ARG A 26 10.093 -4.714 0.172 1.00 2.44 H new ATOM 0 HG2 ARG A 26 9.913 -2.411 -1.783 1.00 2.59 H new ATOM 0 HG3 ARG A 26 11.173 -2.473 -0.568 1.00 2.59 H new ATOM 0 HD2 ARG A 26 12.076 -3.370 -2.613 1.00 2.70 H new ATOM 0 HD3 ARG A 26 11.904 -4.696 -1.480 1.00 2.70 H new ATOM 0 HE ARG A 26 10.182 -5.626 -2.767 1.00 3.31 H new ATOM 0 HH11 ARG A 26 11.161 -2.576 -4.309 1.00 4.93 H new ATOM 0 HH12 ARG A 26 10.265 -2.991 -5.774 1.00 4.93 H new ATOM 0 HH21 ARG A 26 9.126 -6.018 -4.582 1.00 5.97 H new ATOM 0 HH22 ARG A 26 9.156 -4.868 -5.923 1.00 5.97 H new ATOM 386 N GLN A 27 6.208 -4.830 0.597 1.00 1.69 N ATOM 387 CA GLN A 27 5.515 -5.481 1.724 1.00 2.10 C ATOM 388 C GLN A 27 3.997 -5.709 1.538 1.00 1.89 C ATOM 389 O GLN A 27 3.256 -5.834 2.516 1.00 3.00 O ATOM 390 CB GLN A 27 5.864 -4.739 3.026 1.00 2.73 C ATOM 391 CG GLN A 27 6.027 -5.705 4.210 1.00 3.63 C ATOM 392 CD GLN A 27 7.339 -6.489 4.241 1.00 3.48 C ATOM 393 OE1 GLN A 27 7.358 -7.711 4.325 1.00 3.92 O ATOM 394 NE2 GLN A 27 8.478 -5.835 4.275 1.00 4.07 N ATOM 0 H GLN A 27 5.664 -4.104 0.131 1.00 1.69 H new ATOM 0 HA GLN A 27 5.890 -6.503 1.775 1.00 2.10 H new ATOM 0 HB2 GLN A 27 6.787 -4.176 2.887 1.00 2.73 H new ATOM 0 HB3 GLN A 27 5.081 -4.016 3.253 1.00 2.73 H new ATOM 0 HG2 GLN A 27 5.942 -5.136 5.136 1.00 3.63 H new ATOM 0 HG3 GLN A 27 5.200 -6.415 4.195 1.00 3.63 H new ATOM 0 HE21 GLN A 27 8.484 -4.817 4.207 1.00 4.07 H new ATOM 0 HE22 GLN A 27 9.356 -6.345 4.370 1.00 4.07 H new ATOM 403 N PHE A 28 3.525 -5.824 0.294 1.00 0.98 N ATOM 404 CA PHE A 28 2.149 -6.229 -0.016 1.00 0.68 C ATOM 405 C PHE A 28 1.847 -7.660 0.454 1.00 0.80 C ATOM 406 O PHE A 28 2.723 -8.534 0.430 1.00 1.31 O ATOM 407 CB PHE A 28 1.908 -6.087 -1.521 1.00 0.79 C ATOM 408 CG PHE A 28 0.582 -6.646 -2.009 1.00 0.72 C ATOM 409 CD1 PHE A 28 -0.621 -6.027 -1.626 1.00 1.82 C ATOM 410 CD2 PHE A 28 0.540 -7.809 -2.805 1.00 2.27 C ATOM 411 CE1 PHE A 28 -1.857 -6.558 -2.036 1.00 1.93 C ATOM 412 CE2 PHE A 28 -0.696 -8.339 -3.219 1.00 2.36 C ATOM 413 CZ PHE A 28 -1.895 -7.712 -2.836 1.00 1.15 C ATOM 0 H PHE A 28 4.091 -5.637 -0.534 1.00 0.98 H new ATOM 0 HA PHE A 28 1.469 -5.573 0.527 1.00 0.68 H new ATOM 0 HB2 PHE A 28 1.960 -5.031 -1.785 1.00 0.79 H new ATOM 0 HB3 PHE A 28 2.716 -6.589 -2.053 1.00 0.79 H new ATOM 0 HD1 PHE A 28 -0.596 -5.138 -1.013 1.00 1.82 H new ATOM 0 HD2 PHE A 28 1.459 -8.294 -3.098 1.00 2.27 H new ATOM 0 HE1 PHE A 28 -2.777 -6.079 -1.736 1.00 1.93 H new ATOM 0 HE2 PHE A 28 -0.724 -9.228 -3.831 1.00 2.36 H new ATOM 0 HZ PHE A 28 -2.844 -8.117 -3.156 1.00 1.15 H new ATOM 423 N ARG A 29 0.606 -7.923 0.870 1.00 0.79 N ATOM 424 CA ARG A 29 0.181 -9.183 1.491 1.00 0.91 C ATOM 425 C ARG A 29 -1.069 -9.732 0.781 1.00 0.94 C ATOM 426 O ARG A 29 -2.163 -9.222 1.017 1.00 1.03 O ATOM 427 CB ARG A 29 -0.076 -8.903 2.981 1.00 1.06 C ATOM 428 CG ARG A 29 1.184 -8.650 3.816 1.00 1.74 C ATOM 429 CD ARG A 29 2.118 -9.860 3.971 1.00 2.09 C ATOM 430 NE ARG A 29 3.291 -9.814 3.072 1.00 4.11 N ATOM 431 CZ ARG A 29 4.439 -10.452 3.259 1.00 5.29 C ATOM 432 NH1 ARG A 29 4.694 -11.169 4.315 1.00 5.11 N ATOM 433 NH2 ARG A 29 5.390 -10.385 2.375 1.00 7.22 N ATOM 0 H ARG A 29 -0.153 -7.248 0.782 1.00 0.79 H new ATOM 0 HA ARG A 29 0.952 -9.947 1.397 1.00 0.91 H new ATOM 0 HB2 ARG A 29 -0.730 -8.035 3.065 1.00 1.06 H new ATOM 0 HB3 ARG A 29 -0.613 -9.750 3.408 1.00 1.06 H new ATOM 0 HG2 ARG A 29 1.745 -7.834 3.360 1.00 1.74 H new ATOM 0 HG3 ARG A 29 0.882 -8.314 4.808 1.00 1.74 H new ATOM 0 HD2 ARG A 29 2.463 -9.914 5.004 1.00 2.09 H new ATOM 0 HD3 ARG A 29 1.555 -10.772 3.775 1.00 2.09 H new ATOM 0 HE ARG A 29 3.210 -9.240 2.233 1.00 4.11 H new ATOM 0 HH11 ARG A 29 3.993 -11.261 5.050 1.00 5.11 H new ATOM 0 HH12 ARG A 29 5.595 -11.639 4.407 1.00 5.11 H new ATOM 0 HH21 ARG A 29 5.258 -9.837 1.525 1.00 7.22 H new ATOM 0 HH22 ARG A 29 6.268 -10.881 2.532 1.00 7.22 H new ATOM 447 N PRO A 30 -0.963 -10.758 -0.081 1.00 1.01 N ATOM 448 CA PRO A 30 -2.127 -11.291 -0.790 1.00 1.10 C ATOM 449 C PRO A 30 -3.175 -11.898 0.172 1.00 1.22 C ATOM 450 O PRO A 30 -2.817 -12.284 1.295 1.00 1.33 O ATOM 451 CB PRO A 30 -1.566 -12.324 -1.776 1.00 1.26 C ATOM 452 CG PRO A 30 -0.254 -12.769 -1.132 1.00 1.57 C ATOM 453 CD PRO A 30 0.237 -11.502 -0.437 1.00 1.17 C ATOM 0 HA PRO A 30 -2.670 -10.503 -1.311 1.00 1.10 H new ATOM 0 HB2 PRO A 30 -2.250 -13.162 -1.910 1.00 1.26 H new ATOM 0 HB3 PRO A 30 -1.400 -11.888 -2.761 1.00 1.26 H new ATOM 0 HG2 PRO A 30 -0.408 -13.583 -0.424 1.00 1.57 H new ATOM 0 HG3 PRO A 30 0.460 -13.124 -1.875 1.00 1.57 H new ATOM 0 HD2 PRO A 30 0.825 -11.744 0.448 1.00 1.17 H new ATOM 0 HD3 PRO A 30 0.879 -10.918 -1.096 1.00 1.17 H new ATOM 461 N PRO A 31 -4.453 -12.014 -0.251 1.00 1.31 N ATOM 462 CA PRO A 31 -4.976 -11.613 -1.569 1.00 1.36 C ATOM 463 C PRO A 31 -5.179 -10.103 -1.794 1.00 1.30 C ATOM 464 O PRO A 31 -5.139 -9.675 -2.952 1.00 1.41 O ATOM 465 CB PRO A 31 -6.312 -12.354 -1.725 1.00 1.61 C ATOM 466 CG PRO A 31 -6.179 -13.536 -0.772 1.00 1.81 C ATOM 467 CD PRO A 31 -5.404 -12.914 0.384 1.00 1.49 C ATOM 0 HA PRO A 31 -4.228 -11.874 -2.317 1.00 1.36 H new ATOM 0 HB2 PRO A 31 -7.157 -11.718 -1.460 1.00 1.61 H new ATOM 0 HB3 PRO A 31 -6.471 -12.683 -2.752 1.00 1.61 H new ATOM 0 HG2 PRO A 31 -7.150 -13.918 -0.456 1.00 1.81 H new ATOM 0 HG3 PRO A 31 -5.641 -14.369 -1.225 1.00 1.81 H new ATOM 0 HD2 PRO A 31 -6.067 -12.376 1.061 1.00 1.49 H new ATOM 0 HD3 PRO A 31 -4.895 -13.676 0.975 1.00 1.49 H new ATOM 475 N SER A 32 -5.408 -9.307 -0.737 1.00 1.27 N ATOM 476 CA SER A 32 -5.720 -7.863 -0.823 1.00 1.40 C ATOM 477 C SER A 32 -5.418 -7.076 0.476 1.00 1.23 C ATOM 478 O SER A 32 -6.164 -6.173 0.865 1.00 1.43 O ATOM 479 CB SER A 32 -7.185 -7.675 -1.248 1.00 1.94 C ATOM 480 OG SER A 32 -7.338 -6.478 -1.992 1.00 3.68 O ATOM 0 H SER A 32 -5.382 -9.652 0.223 1.00 1.27 H new ATOM 0 HA SER A 32 -5.055 -7.443 -1.577 1.00 1.40 H new ATOM 0 HB2 SER A 32 -7.508 -8.526 -1.848 1.00 1.94 H new ATOM 0 HB3 SER A 32 -7.825 -7.646 -0.366 1.00 1.94 H new ATOM 0 HG SER A 32 -7.264 -5.708 -1.391 1.00 3.68 H new ATOM 486 N SER A 33 -4.331 -7.425 1.169 1.00 0.96 N ATOM 487 CA SER A 33 -3.888 -6.855 2.452 1.00 0.88 C ATOM 488 C SER A 33 -2.492 -6.213 2.362 1.00 0.65 C ATOM 489 O SER A 33 -1.799 -6.290 1.346 1.00 0.58 O ATOM 490 CB SER A 33 -3.907 -7.940 3.542 1.00 1.01 C ATOM 491 OG SER A 33 -5.234 -8.289 3.877 1.00 1.31 O ATOM 0 H SER A 33 -3.699 -8.153 0.835 1.00 0.96 H new ATOM 0 HA SER A 33 -4.587 -6.060 2.712 1.00 0.88 H new ATOM 0 HB2 SER A 33 -3.371 -8.822 3.193 1.00 1.01 H new ATOM 0 HB3 SER A 33 -3.385 -7.580 4.429 1.00 1.01 H new ATOM 0 HG SER A 33 -5.225 -8.981 4.570 1.00 1.31 H new ATOM 497 N CYS A 34 -2.065 -5.565 3.447 1.00 0.69 N ATOM 498 CA CYS A 34 -0.763 -4.903 3.590 1.00 0.71 C ATOM 499 C CYS A 34 -0.096 -5.257 4.938 1.00 0.96 C ATOM 500 O CYS A 34 -0.686 -5.982 5.748 1.00 1.29 O ATOM 501 CB CYS A 34 -1.038 -3.407 3.389 1.00 0.77 C ATOM 502 SG CYS A 34 0.384 -2.337 3.553 1.00 1.00 S ATOM 0 H CYS A 34 -2.639 -5.482 4.286 1.00 0.69 H new ATOM 0 HA CYS A 34 -0.036 -5.241 2.852 1.00 0.71 H new ATOM 0 HB2 CYS A 34 -1.467 -3.264 2.397 1.00 0.77 H new ATOM 0 HB3 CYS A 34 -1.792 -3.093 4.111 1.00 0.77 H new ATOM 0 HG CYS A 34 0.023 -1.103 3.359 1.00 1.00 H new ATOM 507 N ILE A 35 1.113 -4.754 5.196 1.00 1.24 N ATOM 508 CA ILE A 35 1.698 -4.689 6.556 1.00 1.75 C ATOM 509 C ILE A 35 1.748 -3.238 7.055 1.00 1.96 C ATOM 510 O ILE A 35 1.513 -2.990 8.237 1.00 2.53 O ATOM 511 CB ILE A 35 3.082 -5.383 6.650 1.00 2.08 C ATOM 512 CG1 ILE A 35 2.994 -6.848 6.167 1.00 2.16 C ATOM 513 CG2 ILE A 35 3.627 -5.320 8.092 1.00 3.04 C ATOM 514 CD1 ILE A 35 4.186 -7.753 6.516 1.00 2.49 C ATOM 0 H ILE A 35 1.724 -4.376 4.472 1.00 1.24 H new ATOM 0 HA ILE A 35 1.040 -5.253 7.217 1.00 1.75 H new ATOM 0 HB ILE A 35 3.774 -4.849 5.998 1.00 2.08 H new ATOM 0 HG12 ILE A 35 2.092 -7.293 6.587 1.00 2.16 H new ATOM 0 HG13 ILE A 35 2.873 -6.844 5.084 1.00 2.16 H new ATOM 0 HG21 ILE A 35 4.598 -5.812 8.136 1.00 3.04 H new ATOM 0 HG22 ILE A 35 3.734 -4.279 8.395 1.00 3.04 H new ATOM 0 HG23 ILE A 35 2.934 -5.824 8.765 1.00 3.04 H new ATOM 0 HD11 ILE A 35 4.009 -8.755 6.125 1.00 2.49 H new ATOM 0 HD12 ILE A 35 5.094 -7.346 6.072 1.00 2.49 H new ATOM 0 HD13 ILE A 35 4.301 -7.801 7.599 1.00 2.49 H new ATOM 526 N THR A 36 1.997 -2.266 6.177 1.00 1.63 N ATOM 527 CA THR A 36 2.032 -0.834 6.518 1.00 1.88 C ATOM 528 C THR A 36 0.642 -0.320 6.907 1.00 1.95 C ATOM 529 O THR A 36 0.496 0.411 7.893 1.00 2.34 O ATOM 530 CB THR A 36 2.562 -0.013 5.326 1.00 1.99 C ATOM 531 OG1 THR A 36 3.577 -0.712 4.638 1.00 1.96 O ATOM 532 CG2 THR A 36 3.161 1.317 5.772 1.00 2.56 C ATOM 0 H THR A 36 2.184 -2.449 5.191 1.00 1.63 H new ATOM 0 HA THR A 36 2.699 -0.715 7.372 1.00 1.88 H new ATOM 0 HB THR A 36 1.702 0.162 4.679 1.00 1.99 H new ATOM 0 HG1 THR A 36 4.202 -0.072 4.238 1.00 1.96 H new ATOM 0 HG21 THR A 36 3.522 1.864 4.901 1.00 2.56 H new ATOM 0 HG22 THR A 36 2.398 1.907 6.280 1.00 2.56 H new ATOM 0 HG23 THR A 36 3.991 1.132 6.454 1.00 2.56 H new ATOM 540 N VAL A 37 -0.378 -0.758 6.160 1.00 1.67 N ATOM 541 CA VAL A 37 -1.786 -0.344 6.265 1.00 1.75 C ATOM 542 C VAL A 37 -2.676 -1.520 6.695 1.00 1.66 C ATOM 543 O VAL A 37 -2.402 -2.679 6.377 1.00 1.41 O ATOM 544 CB VAL A 37 -2.253 0.249 4.917 1.00 1.68 C ATOM 545 CG1 VAL A 37 -3.697 0.750 4.982 1.00 2.81 C ATOM 546 CG2 VAL A 37 -1.395 1.447 4.488 1.00 1.81 C ATOM 0 H VAL A 37 -0.237 -1.450 5.424 1.00 1.67 H new ATOM 0 HA VAL A 37 -1.873 0.424 7.034 1.00 1.75 H new ATOM 0 HB VAL A 37 -2.160 -0.567 4.201 1.00 1.68 H new ATOM 0 HG11 VAL A 37 -3.984 1.159 4.013 1.00 2.81 H new ATOM 0 HG12 VAL A 37 -4.358 -0.078 5.237 1.00 2.81 H new ATOM 0 HG13 VAL A 37 -3.779 1.527 5.742 1.00 2.81 H new ATOM 0 HG21 VAL A 37 -1.759 1.832 3.535 1.00 1.81 H new ATOM 0 HG22 VAL A 37 -1.459 2.230 5.244 1.00 1.81 H new ATOM 0 HG23 VAL A 37 -0.357 1.131 4.379 1.00 1.81 H new ATOM 556 N GLU A 38 -3.760 -1.234 7.411 1.00 1.94 N ATOM 557 CA GLU A 38 -4.760 -2.223 7.826 1.00 1.98 C ATOM 558 C GLU A 38 -5.704 -2.641 6.678 1.00 1.89 C ATOM 559 O GLU A 38 -6.040 -1.858 5.787 1.00 1.97 O ATOM 560 CB GLU A 38 -5.531 -1.653 9.018 1.00 2.39 C ATOM 561 CG GLU A 38 -6.384 -2.697 9.762 1.00 2.49 C ATOM 562 CD GLU A 38 -7.026 -2.150 11.046 1.00 3.07 C ATOM 563 OE1 GLU A 38 -8.117 -2.638 11.436 1.00 4.33 O ATOM 564 OE2 GLU A 38 -6.445 -1.237 11.681 1.00 3.02 O ATOM 0 H GLU A 38 -3.976 -0.289 7.728 1.00 1.94 H new ATOM 0 HA GLU A 38 -4.248 -3.140 8.118 1.00 1.98 H new ATOM 0 HB2 GLU A 38 -4.823 -1.210 9.718 1.00 2.39 H new ATOM 0 HB3 GLU A 38 -6.180 -0.849 8.669 1.00 2.39 H new ATOM 0 HG2 GLU A 38 -7.168 -3.057 9.096 1.00 2.49 H new ATOM 0 HG3 GLU A 38 -5.760 -3.555 10.012 1.00 2.49 H new ATOM 571 N SER A 39 -6.135 -3.899 6.707 1.00 1.85 N ATOM 572 CA SER A 39 -6.964 -4.539 5.682 1.00 1.92 C ATOM 573 C SER A 39 -8.454 -4.160 5.769 1.00 2.34 C ATOM 574 O SER A 39 -8.948 -3.872 6.864 1.00 2.63 O ATOM 575 CB SER A 39 -6.806 -6.062 5.779 1.00 2.13 C ATOM 576 OG SER A 39 -7.166 -6.531 7.066 1.00 3.43 O ATOM 0 H SER A 39 -5.908 -4.529 7.476 1.00 1.85 H new ATOM 0 HA SER A 39 -6.612 -4.174 4.717 1.00 1.92 H new ATOM 0 HB2 SER A 39 -7.429 -6.544 5.026 1.00 2.13 H new ATOM 0 HB3 SER A 39 -5.774 -6.338 5.563 1.00 2.13 H new ATOM 0 HG SER A 39 -7.058 -7.504 7.101 1.00 3.43 H new ATOM 582 N PRO A 40 -9.203 -4.217 4.647 1.00 2.54 N ATOM 583 CA PRO A 40 -8.729 -4.472 3.281 1.00 2.30 C ATOM 584 C PRO A 40 -8.079 -3.236 2.632 1.00 2.00 C ATOM 585 O PRO A 40 -8.376 -2.090 2.994 1.00 2.19 O ATOM 586 CB PRO A 40 -9.975 -4.926 2.514 1.00 2.82 C ATOM 587 CG PRO A 40 -11.097 -4.142 3.192 1.00 3.53 C ATOM 588 CD PRO A 40 -10.656 -4.095 4.655 1.00 3.16 C ATOM 0 HA PRO A 40 -7.940 -5.224 3.272 1.00 2.30 H new ATOM 0 HB2 PRO A 40 -9.903 -4.692 1.452 1.00 2.82 H new ATOM 0 HB3 PRO A 40 -10.129 -6.002 2.594 1.00 2.82 H new ATOM 0 HG2 PRO A 40 -11.201 -3.142 2.771 1.00 3.53 H new ATOM 0 HG3 PRO A 40 -12.061 -4.638 3.078 1.00 3.53 H new ATOM 0 HD2 PRO A 40 -10.965 -3.161 5.125 1.00 3.16 H new ATOM 0 HD3 PRO A 40 -11.111 -4.905 5.225 1.00 3.16 H new ATOM 596 N ILE A 41 -7.210 -3.485 1.645 1.00 1.65 N ATOM 597 CA ILE A 41 -6.587 -2.467 0.781 1.00 1.53 C ATOM 598 C ILE A 41 -6.845 -2.769 -0.704 1.00 1.50 C ATOM 599 O ILE A 41 -7.222 -3.890 -1.059 1.00 1.49 O ATOM 600 CB ILE A 41 -5.074 -2.314 1.061 1.00 1.37 C ATOM 601 CG1 ILE A 41 -4.203 -3.497 0.582 1.00 2.21 C ATOM 602 CG2 ILE A 41 -4.780 -2.049 2.549 1.00 2.27 C ATOM 603 CD1 ILE A 41 -2.878 -3.004 0.001 1.00 3.28 C ATOM 0 H ILE A 41 -6.909 -4.432 1.416 1.00 1.65 H new ATOM 0 HA ILE A 41 -7.056 -1.513 1.021 1.00 1.53 H new ATOM 0 HB ILE A 41 -4.793 -1.446 0.465 1.00 1.37 H new ATOM 0 HG12 ILE A 41 -4.009 -4.171 1.416 1.00 2.21 H new ATOM 0 HG13 ILE A 41 -4.744 -4.069 -0.172 1.00 2.21 H new ATOM 0 HG21 ILE A 41 -3.704 -1.949 2.695 1.00 2.27 H new ATOM 0 HG22 ILE A 41 -5.276 -1.129 2.860 1.00 2.27 H new ATOM 0 HG23 ILE A 41 -5.152 -2.881 3.147 1.00 2.27 H new ATOM 0 HD11 ILE A 41 -2.285 -3.857 -0.328 1.00 3.28 H new ATOM 0 HD12 ILE A 41 -3.074 -2.349 -0.848 1.00 3.28 H new ATOM 0 HD13 ILE A 41 -2.328 -2.453 0.764 1.00 3.28 H new ATOM 615 N SER A 42 -6.619 -1.797 -1.593 1.00 1.58 N ATOM 616 CA SER A 42 -6.704 -2.007 -3.047 1.00 1.60 C ATOM 617 C SER A 42 -5.407 -2.590 -3.607 1.00 1.46 C ATOM 618 O SER A 42 -4.353 -1.961 -3.542 1.00 1.59 O ATOM 619 CB SER A 42 -6.994 -0.682 -3.744 1.00 1.87 C ATOM 620 OG SER A 42 -7.123 -0.833 -5.145 1.00 2.23 O ATOM 0 H SER A 42 -6.372 -0.843 -1.329 1.00 1.58 H new ATOM 0 HA SER A 42 -7.510 -2.716 -3.232 1.00 1.60 H new ATOM 0 HB2 SER A 42 -7.912 -0.254 -3.340 1.00 1.87 H new ATOM 0 HB3 SER A 42 -6.191 0.023 -3.528 1.00 1.87 H new ATOM 0 HG SER A 42 -7.310 0.039 -5.552 1.00 2.23 H new ATOM 626 N GLU A 43 -5.481 -3.746 -4.263 1.00 1.56 N ATOM 627 CA GLU A 43 -4.321 -4.362 -4.929 1.00 1.87 C ATOM 628 C GLU A 43 -3.891 -3.632 -6.225 1.00 2.33 C ATOM 629 O GLU A 43 -2.816 -3.893 -6.766 1.00 2.73 O ATOM 630 CB GLU A 43 -4.588 -5.860 -5.136 1.00 2.34 C ATOM 631 CG GLU A 43 -5.657 -6.108 -6.212 1.00 2.74 C ATOM 632 CD GLU A 43 -6.137 -7.562 -6.247 1.00 3.67 C ATOM 633 OE1 GLU A 43 -5.414 -8.440 -6.780 1.00 4.54 O ATOM 634 OE2 GLU A 43 -7.266 -7.837 -5.768 1.00 4.30 O ATOM 0 H GLU A 43 -6.342 -4.286 -4.351 1.00 1.56 H new ATOM 0 HA GLU A 43 -3.457 -4.254 -4.273 1.00 1.87 H new ATOM 0 HB2 GLU A 43 -3.662 -6.358 -5.423 1.00 2.34 H new ATOM 0 HB3 GLU A 43 -4.910 -6.305 -4.195 1.00 2.34 H new ATOM 0 HG2 GLU A 43 -6.509 -5.453 -6.029 1.00 2.74 H new ATOM 0 HG3 GLU A 43 -5.253 -5.840 -7.188 1.00 2.74 H new ATOM 641 N ASN A 44 -4.684 -2.665 -6.706 1.00 2.53 N ATOM 642 CA ASN A 44 -4.272 -1.700 -7.732 1.00 3.05 C ATOM 643 C ASN A 44 -3.491 -0.498 -7.159 1.00 3.18 C ATOM 644 O ASN A 44 -2.999 0.331 -7.924 1.00 3.81 O ATOM 645 CB ASN A 44 -5.506 -1.288 -8.557 1.00 3.19 C ATOM 646 CG ASN A 44 -5.178 -0.499 -9.818 1.00 4.03 C ATOM 647 OD1 ASN A 44 -4.299 -0.843 -10.602 1.00 4.98 O ATOM 648 ND2 ASN A 44 -5.876 0.580 -10.071 1.00 4.48 N ATOM 0 H ASN A 44 -5.644 -2.530 -6.388 1.00 2.53 H new ATOM 0 HA ASN A 44 -3.556 -2.183 -8.397 1.00 3.05 H new ATOM 0 HB2 ASN A 44 -6.058 -2.185 -8.836 1.00 3.19 H new ATOM 0 HB3 ASN A 44 -6.166 -0.690 -7.929 1.00 3.19 H new ATOM 0 HD21 ASN A 44 -5.686 1.124 -10.912 1.00 4.48 H new ATOM 0 HD22 ASN A 44 -6.609 0.876 -9.427 1.00 4.48 H new ATOM 655 N GLY A 45 -3.309 -0.424 -5.838 1.00 2.90 N ATOM 656 CA GLY A 45 -2.484 0.584 -5.181 1.00 3.20 C ATOM 657 C GLY A 45 -3.222 1.430 -4.159 1.00 2.46 C ATOM 658 O GLY A 45 -4.378 1.817 -4.362 1.00 3.66 O ATOM 0 H GLY A 45 -3.741 -1.078 -5.185 1.00 2.90 H new ATOM 0 HA2 GLY A 45 -1.649 0.087 -4.688 1.00 3.20 H new ATOM 0 HA3 GLY A 45 -2.061 1.241 -5.941 1.00 3.20 H new ATOM 662 N TRP A 46 -2.514 1.705 -3.066 1.00 1.69 N ATOM 663 CA TRP A 46 -3.081 2.293 -1.859 1.00 3.17 C ATOM 664 C TRP A 46 -2.121 3.262 -1.137 1.00 2.58 C ATOM 665 O TRP A 46 -2.598 4.202 -0.509 1.00 2.73 O ATOM 666 CB TRP A 46 -3.477 1.100 -0.988 1.00 5.17 C ATOM 667 CG TRP A 46 -4.553 1.306 0.014 1.00 7.37 C ATOM 668 CD1 TRP A 46 -4.379 1.195 1.344 1.00 8.40 C ATOM 669 CD2 TRP A 46 -5.987 1.472 -0.200 1.00 9.15 C ATOM 670 NE1 TRP A 46 -5.605 1.251 1.968 1.00 10.57 N ATOM 671 CE2 TRP A 46 -6.641 1.374 1.063 1.00 11.14 C ATOM 672 CE3 TRP A 46 -6.805 1.631 -1.340 1.00 9.49 C ATOM 673 CZ2 TRP A 46 -8.039 1.382 1.178 1.00 13.24 C ATOM 674 CZ3 TRP A 46 -8.211 1.652 -1.232 1.00 11.67 C ATOM 675 CH2 TRP A 46 -8.828 1.530 0.024 1.00 13.48 C ATOM 0 H TRP A 46 -1.513 1.522 -2.995 1.00 1.69 H new ATOM 0 HA TRP A 46 -3.937 2.925 -2.097 1.00 3.17 H new ATOM 0 HB2 TRP A 46 -3.784 0.289 -1.649 1.00 5.17 H new ATOM 0 HB3 TRP A 46 -2.586 0.760 -0.459 1.00 5.17 H new ATOM 0 HD1 TRP A 46 -3.428 1.080 1.843 1.00 8.40 H new ATOM 0 HE1 TRP A 46 -5.733 1.207 2.979 1.00 10.57 H new ATOM 0 HE3 TRP A 46 -6.346 1.738 -2.312 1.00 9.49 H new ATOM 0 HZ2 TRP A 46 -8.506 1.275 2.146 1.00 13.24 H new ATOM 0 HZ3 TRP A 46 -8.816 1.762 -2.120 1.00 11.67 H new ATOM 0 HH2 TRP A 46 -9.905 1.550 0.103 1.00 13.48 H new ATOM 686 N CYS A 47 -0.790 3.106 -1.260 1.00 2.22 N ATOM 687 CA CYS A 47 0.215 4.110 -0.857 1.00 2.04 C ATOM 688 C CYS A 47 1.284 4.345 -1.944 1.00 2.68 C ATOM 689 O CYS A 47 0.984 4.226 -3.137 1.00 3.45 O ATOM 690 CB CYS A 47 0.776 3.748 0.536 1.00 1.54 C ATOM 691 SG CYS A 47 2.259 2.728 0.700 1.00 1.39 S ATOM 0 H CYS A 47 -0.373 2.261 -1.650 1.00 2.22 H new ATOM 0 HA CYS A 47 -0.265 5.084 -0.760 1.00 2.04 H new ATOM 0 HB2 CYS A 47 0.973 4.686 1.055 1.00 1.54 H new ATOM 0 HB3 CYS A 47 -0.022 3.243 1.081 1.00 1.54 H new ATOM 0 HG CYS A 47 2.671 2.368 -0.479 1.00 1.39 H new ATOM 696 N ARG A 48 2.501 4.747 -1.557 1.00 2.69 N ATOM 697 CA ARG A 48 3.679 4.890 -2.442 1.00 3.45 C ATOM 698 C ARG A 48 5.004 4.427 -1.820 1.00 3.46 C ATOM 699 O ARG A 48 6.065 4.698 -2.384 1.00 4.01 O ATOM 700 CB ARG A 48 3.753 6.315 -3.028 1.00 4.09 C ATOM 701 CG ARG A 48 3.799 7.485 -2.028 1.00 3.20 C ATOM 702 CD ARG A 48 5.097 7.682 -1.237 1.00 3.25 C ATOM 703 NE ARG A 48 6.236 8.058 -2.098 1.00 4.50 N ATOM 704 CZ ARG A 48 7.467 8.304 -1.682 1.00 5.56 C ATOM 705 NH1 ARG A 48 7.778 8.290 -0.420 1.00 5.96 N ATOM 706 NH2 ARG A 48 8.420 8.594 -2.517 1.00 6.91 N ATOM 0 H ARG A 48 2.707 4.991 -0.588 1.00 2.69 H new ATOM 0 HA ARG A 48 3.526 4.194 -3.267 1.00 3.45 H new ATOM 0 HB2 ARG A 48 4.639 6.375 -3.659 1.00 4.09 H new ATOM 0 HB3 ARG A 48 2.889 6.459 -3.677 1.00 4.09 H new ATOM 0 HG2 ARG A 48 3.595 8.405 -2.575 1.00 3.20 H new ATOM 0 HG3 ARG A 48 2.986 7.351 -1.314 1.00 3.20 H new ATOM 0 HD2 ARG A 48 4.945 8.455 -0.484 1.00 3.25 H new ATOM 0 HD3 ARG A 48 5.337 6.761 -0.705 1.00 3.25 H new ATOM 0 HE ARG A 48 6.058 8.135 -3.099 1.00 4.50 H new ATOM 0 HH11 ARG A 48 7.064 8.085 0.279 1.00 5.96 H new ATOM 0 HH12 ARG A 48 8.736 8.484 -0.129 1.00 5.96 H new ATOM 0 HH21 ARG A 48 8.226 8.636 -3.518 1.00 6.91 H new ATOM 0 HH22 ARG A 48 9.362 8.780 -2.172 1.00 6.91 H new ATOM 720 N LEU A 49 4.970 3.746 -0.674 1.00 2.93 N ATOM 721 CA LEU A 49 6.158 3.216 0.006 1.00 2.99 C ATOM 722 C LEU A 49 5.844 1.815 0.560 1.00 2.59 C ATOM 723 O LEU A 49 5.094 1.076 -0.069 1.00 4.43 O ATOM 724 CB LEU A 49 6.656 4.254 1.040 1.00 3.24 C ATOM 725 CG LEU A 49 8.175 4.511 0.996 1.00 4.24 C ATOM 726 CD1 LEU A 49 8.521 5.603 2.006 1.00 3.92 C ATOM 727 CD2 LEU A 49 9.023 3.285 1.336 1.00 5.42 C ATOM 0 H LEU A 49 4.101 3.542 -0.181 1.00 2.93 H new ATOM 0 HA LEU A 49 6.994 3.069 -0.677 1.00 2.99 H new ATOM 0 HB2 LEU A 49 6.134 5.196 0.872 1.00 3.24 H new ATOM 0 HB3 LEU A 49 6.385 3.913 2.039 1.00 3.24 H new ATOM 0 HG LEU A 49 8.405 4.796 -0.031 1.00 4.24 H new ATOM 0 HD11 LEU A 49 9.594 5.793 1.983 1.00 3.92 H new ATOM 0 HD12 LEU A 49 7.985 6.517 1.751 1.00 3.92 H new ATOM 0 HD13 LEU A 49 8.231 5.279 3.006 1.00 3.92 H new ATOM 0 HD21 LEU A 49 10.080 3.547 1.283 1.00 5.42 H new ATOM 0 HD22 LEU A 49 8.784 2.945 2.344 1.00 5.42 H new ATOM 0 HD23 LEU A 49 8.811 2.487 0.624 1.00 5.42 H new ATOM 739 N TYR A 50 6.484 1.389 1.651 1.00 1.45 N ATOM 740 CA TYR A 50 6.325 0.058 2.240 1.00 2.09 C ATOM 741 C TYR A 50 6.967 -0.027 3.630 1.00 3.42 C ATOM 742 O TYR A 50 7.890 0.724 3.968 1.00 4.06 O ATOM 743 CB TYR A 50 6.955 -1.007 1.316 1.00 2.43 C ATOM 744 CG TYR A 50 8.255 -0.582 0.657 1.00 2.82 C ATOM 745 CD1 TYR A 50 9.460 -0.610 1.386 1.00 4.30 C ATOM 746 CD2 TYR A 50 8.245 -0.091 -0.665 1.00 2.86 C ATOM 747 CE1 TYR A 50 10.650 -0.143 0.800 1.00 5.09 C ATOM 748 CE2 TYR A 50 9.436 0.365 -1.260 1.00 3.77 C ATOM 749 CZ TYR A 50 10.639 0.346 -0.523 1.00 4.62 C ATOM 750 OH TYR A 50 11.784 0.807 -1.085 1.00 5.68 O ATOM 0 H TYR A 50 7.144 1.975 2.162 1.00 1.45 H new ATOM 0 HA TYR A 50 5.257 -0.129 2.348 1.00 2.09 H new ATOM 0 HB2 TYR A 50 7.136 -1.912 1.897 1.00 2.43 H new ATOM 0 HB3 TYR A 50 6.236 -1.266 0.538 1.00 2.43 H new ATOM 0 HD1 TYR A 50 9.470 -0.991 2.397 1.00 4.30 H new ATOM 0 HD2 TYR A 50 7.320 -0.065 -1.223 1.00 2.86 H new ATOM 0 HE1 TYR A 50 11.572 -0.159 1.363 1.00 5.09 H new ATOM 0 HE2 TYR A 50 9.429 0.728 -2.277 1.00 3.77 H new ATOM 0 HH TYR A 50 11.602 1.106 -2.000 1.00 5.68 H new