USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0515 X(o=-0.052,f=-0.14) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00797 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0.0294 (180deg=0.0293) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.607 1.707 4.134 1.00 0.00 N ATOM 19 CA CYS A 2 9.109 0.433 3.532 1.00 0.00 C ATOM 20 C CYS A 2 7.932 -0.120 4.346 1.00 0.00 C ATOM 21 O CYS A 2 8.076 -0.471 5.503 1.00 0.00 O ATOM 22 CB CYS A 2 10.303 -0.525 3.590 1.00 0.00 C ATOM 23 SG CYS A 2 10.867 -0.889 1.910 1.00 0.00 S ATOM 0 HA CYS A 2 8.747 0.573 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.112 -0.079 4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.019 -1.447 4.097 1.00 0.00 H new ATOM 28 N LYS A 3 6.770 -0.200 3.746 1.00 0.00 N ATOM 29 CA LYS A 3 5.578 -0.733 4.475 1.00 0.00 C ATOM 30 C LYS A 3 5.284 -2.170 4.027 1.00 0.00 C ATOM 31 O LYS A 3 5.380 -2.497 2.858 1.00 0.00 O ATOM 32 CB LYS A 3 4.423 0.197 4.093 1.00 0.00 C ATOM 33 CG LYS A 3 4.315 1.326 5.120 1.00 0.00 C ATOM 34 CD LYS A 3 3.071 2.170 4.826 1.00 0.00 C ATOM 35 CE LYS A 3 3.492 3.511 4.214 1.00 0.00 C ATOM 36 NZ LYS A 3 3.677 4.431 5.373 1.00 0.00 N ATOM 0 H LYS A 3 6.595 0.081 2.781 1.00 0.00 H new ATOM 0 HA LYS A 3 5.734 -0.761 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.589 0.611 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.489 -0.363 4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.256 0.911 6.126 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.208 1.951 5.084 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.411 1.637 4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.508 2.339 5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.414 3.410 3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.731 3.888 3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.966 5.369 5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.782 4.515 5.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.412 4.052 6.003 1.00 0.00 H new ATOM 50 N GLY A 4 4.928 -3.027 4.952 1.00 0.00 N ATOM 51 CA GLY A 4 4.629 -4.445 4.593 1.00 0.00 C ATOM 52 C GLY A 4 3.190 -4.554 4.081 1.00 0.00 C ATOM 53 O GLY A 4 2.910 -4.264 2.934 1.00 0.00 O ATOM 0 H GLY A 4 4.832 -2.803 5.943 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.325 -4.791 3.829 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.766 -5.087 5.463 1.00 0.00 H new ATOM 57 N PHE A 5 2.277 -4.972 4.923 1.00 0.00 N ATOM 58 CA PHE A 5 0.853 -5.102 4.486 1.00 0.00 C ATOM 59 C PHE A 5 -0.097 -4.755 5.640 1.00 0.00 C ATOM 60 O PHE A 5 0.139 -5.111 6.780 1.00 0.00 O ATOM 61 CB PHE A 5 0.695 -6.572 4.078 1.00 0.00 C ATOM 62 CG PHE A 5 -0.759 -6.868 3.787 1.00 0.00 C ATOM 63 CD1 PHE A 5 -1.401 -6.238 2.713 1.00 0.00 C ATOM 64 CD2 PHE A 5 -1.465 -7.768 4.594 1.00 0.00 C ATOM 65 CE1 PHE A 5 -2.748 -6.509 2.447 1.00 0.00 C ATOM 66 CE2 PHE A 5 -2.812 -8.039 4.328 1.00 0.00 C ATOM 67 CZ PHE A 5 -3.454 -7.409 3.254 1.00 0.00 C ATOM 0 H PHE A 5 2.457 -5.229 5.894 1.00 0.00 H new ATOM 0 HA PHE A 5 0.611 -4.424 3.668 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.302 -6.782 3.197 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.055 -7.221 4.876 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.857 -5.543 2.090 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.970 -8.253 5.422 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.243 -6.024 1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.356 -8.734 4.951 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.494 -7.618 3.049 1.00 0.00 H new ATOM 77 N GLY A 6 -1.175 -4.070 5.345 1.00 0.00 N ATOM 78 CA GLY A 6 -2.153 -3.702 6.410 1.00 0.00 C ATOM 79 C GLY A 6 -1.690 -2.436 7.136 1.00 0.00 C ATOM 80 O GLY A 6 -1.701 -2.372 8.351 1.00 0.00 O ATOM 0 H GLY A 6 -1.418 -3.750 4.408 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.137 -3.539 5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.254 -4.522 7.121 1.00 0.00 H new ATOM 84 N LYS A 7 -1.287 -1.428 6.402 1.00 0.00 N ATOM 85 CA LYS A 7 -0.826 -0.159 7.045 1.00 0.00 C ATOM 86 C LYS A 7 -1.320 1.045 6.236 1.00 0.00 C ATOM 87 O LYS A 7 -1.004 1.188 5.070 1.00 0.00 O ATOM 88 CB LYS A 7 0.704 -0.234 7.029 1.00 0.00 C ATOM 89 CG LYS A 7 1.201 -0.927 8.302 1.00 0.00 C ATOM 90 CD LYS A 7 1.075 0.028 9.495 1.00 0.00 C ATOM 91 CE LYS A 7 0.708 -0.765 10.755 1.00 0.00 C ATOM 92 NZ LYS A 7 2.008 -1.078 11.414 1.00 0.00 N ATOM 0 H LYS A 7 -1.258 -1.430 5.382 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.211 -0.042 8.058 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.042 -0.782 6.150 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.126 0.769 6.961 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.621 -1.831 8.485 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.239 -1.234 8.178 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.014 0.559 9.649 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.313 0.780 9.292 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.064 -0.182 11.413 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.165 -1.676 10.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.834 -1.620 12.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.598 -1.640 10.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.500 -0.192 11.650 1.00 0.00 H new ATOM 106 N SER A 8 -2.101 1.904 6.848 1.00 0.00 N ATOM 107 CA SER A 8 -2.637 3.103 6.125 1.00 0.00 C ATOM 108 C SER A 8 -1.509 3.873 5.425 1.00 0.00 C ATOM 109 O SER A 8 -0.521 4.238 6.036 1.00 0.00 O ATOM 110 CB SER A 8 -3.286 3.970 7.207 1.00 0.00 C ATOM 111 OG SER A 8 -4.637 4.234 6.850 1.00 0.00 O ATOM 0 H SER A 8 -2.392 1.826 7.823 1.00 0.00 H new ATOM 0 HA SER A 8 -3.346 2.818 5.348 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.245 3.461 8.170 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.737 4.905 7.317 1.00 0.00 H new ATOM 0 HG SER A 8 -5.056 4.788 7.542 1.00 0.00 H new ATOM 117 N CYS A 9 -1.655 4.118 4.145 1.00 0.00 N ATOM 118 CA CYS A 9 -0.601 4.862 3.389 1.00 0.00 C ATOM 119 C CYS A 9 -1.247 5.769 2.329 1.00 0.00 C ATOM 120 O CYS A 9 -2.429 6.053 2.384 1.00 0.00 O ATOM 121 CB CYS A 9 0.257 3.775 2.731 1.00 0.00 C ATOM 122 SG CYS A 9 -0.713 2.904 1.476 1.00 0.00 S ATOM 0 H CYS A 9 -2.462 3.833 3.590 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.007 5.510 4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.140 4.222 2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.609 3.071 3.485 1.00 0.00 H new ATOM 127 N VAL A 10 -0.480 6.223 1.367 1.00 0.00 N ATOM 128 CA VAL A 10 -1.045 7.111 0.304 1.00 0.00 C ATOM 129 C VAL A 10 -1.244 6.313 -0.995 1.00 0.00 C ATOM 130 O VAL A 10 -0.282 5.942 -1.643 1.00 0.00 O ATOM 131 CB VAL A 10 0.000 8.216 0.107 1.00 0.00 C ATOM 132 CG1 VAL A 10 -0.453 9.169 -1.004 1.00 0.00 C ATOM 133 CG2 VAL A 10 0.168 9.003 1.411 1.00 0.00 C ATOM 0 H VAL A 10 0.514 6.016 1.273 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.017 7.521 0.579 1.00 0.00 H new ATOM 0 HB VAL A 10 0.951 7.761 -0.172 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.294 9.952 -1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.569 8.614 -1.935 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.406 9.621 -0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.911 9.788 1.269 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.785 9.452 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.498 8.330 2.202 1.00 0.00 H new ATOM 143 N PRO A 11 -2.491 6.077 -1.337 1.00 0.00 N ATOM 144 CA PRO A 11 -2.812 5.318 -2.574 1.00 0.00 C ATOM 145 C PRO A 11 -2.548 6.181 -3.814 1.00 0.00 C ATOM 146 O PRO A 11 -2.774 7.378 -3.807 1.00 0.00 O ATOM 147 CB PRO A 11 -4.298 5.003 -2.430 1.00 0.00 C ATOM 148 CG PRO A 11 -4.835 6.058 -1.517 1.00 0.00 C ATOM 149 CD PRO A 11 -3.705 6.485 -0.614 1.00 0.00 C ATOM 0 HA PRO A 11 -2.206 4.421 -2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.801 5.026 -3.397 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.451 4.007 -2.014 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.212 6.906 -2.089 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.670 5.672 -0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.721 7.561 -0.438 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.770 6.001 0.361 1.00 0.00 H new ATOM 157 N GLY A 12 -2.064 5.583 -4.874 1.00 0.00 N ATOM 158 CA GLY A 12 -1.775 6.363 -6.114 1.00 0.00 C ATOM 159 C GLY A 12 -0.268 6.616 -6.221 1.00 0.00 C ATOM 160 O GLY A 12 0.319 6.459 -7.275 1.00 0.00 O ATOM 0 H GLY A 12 -1.857 4.586 -4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.126 5.817 -6.990 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.313 7.311 -6.093 1.00 0.00 H new ATOM 164 N LYS A 13 0.363 6.998 -5.135 1.00 0.00 N ATOM 165 CA LYS A 13 1.838 7.256 -5.170 1.00 0.00 C ATOM 166 C LYS A 13 2.624 5.974 -4.851 1.00 0.00 C ATOM 167 O LYS A 13 3.837 5.952 -4.948 1.00 0.00 O ATOM 168 CB LYS A 13 2.090 8.313 -4.090 1.00 0.00 C ATOM 169 CG LYS A 13 1.449 9.642 -4.502 1.00 0.00 C ATOM 170 CD LYS A 13 2.258 10.804 -3.919 1.00 0.00 C ATOM 171 CE LYS A 13 3.040 11.501 -5.038 1.00 0.00 C ATOM 172 NZ LYS A 13 3.854 12.546 -4.354 1.00 0.00 N ATOM 0 H LYS A 13 -0.079 7.142 -4.227 1.00 0.00 H new ATOM 0 HA LYS A 13 2.163 7.589 -6.156 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.676 7.979 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.162 8.446 -3.942 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.414 9.719 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.420 9.687 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.592 11.515 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.945 10.436 -3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.675 10.795 -5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.367 11.944 -5.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.416 13.064 -5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.223 13.208 -3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.491 12.095 -3.667 1.00 0.00 H new ATOM 186 N ASN A 14 1.945 4.907 -4.474 1.00 0.00 N ATOM 187 CA ASN A 14 2.645 3.621 -4.148 1.00 0.00 C ATOM 188 C ASN A 14 3.747 3.855 -3.106 1.00 0.00 C ATOM 189 O ASN A 14 4.925 3.738 -3.394 1.00 0.00 O ATOM 190 CB ASN A 14 3.242 3.131 -5.474 1.00 0.00 C ATOM 191 CG ASN A 14 2.114 2.743 -6.435 1.00 0.00 C ATOM 192 OD1 ASN A 14 1.525 1.689 -6.304 1.00 0.00 O ATOM 193 ND2 ASN A 14 1.787 3.558 -7.403 1.00 0.00 N ATOM 0 H ASN A 14 0.930 4.876 -4.379 1.00 0.00 H new ATOM 0 HA ASN A 14 1.963 2.886 -3.720 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.858 3.913 -5.918 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.893 2.275 -5.297 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.037 3.309 -8.048 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.281 4.443 -7.513 1.00 0.00 H new ATOM 200 N GLU A 15 3.370 4.181 -1.896 1.00 0.00 N ATOM 201 CA GLU A 15 4.389 4.421 -0.830 1.00 0.00 C ATOM 202 C GLU A 15 4.551 3.163 0.034 1.00 0.00 C ATOM 203 O GLU A 15 4.291 3.173 1.224 1.00 0.00 O ATOM 204 CB GLU A 15 3.839 5.591 -0.007 1.00 0.00 C ATOM 205 CG GLU A 15 4.447 6.903 -0.514 1.00 0.00 C ATOM 206 CD GLU A 15 3.510 8.068 -0.182 1.00 0.00 C ATOM 207 OE1 GLU A 15 3.332 8.346 0.993 1.00 0.00 O ATOM 208 OE2 GLU A 15 2.988 8.665 -1.110 1.00 0.00 O ATOM 0 H GLU A 15 2.400 4.291 -1.600 1.00 0.00 H new ATOM 0 HA GLU A 15 5.374 4.649 -1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.753 5.627 -0.087 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.077 5.451 1.048 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.422 7.065 -0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.608 6.848 -1.591 1.00 0.00 H new ATOM 215 N CYS A 16 4.979 2.078 -0.563 1.00 0.00 N ATOM 216 CA CYS A 16 5.165 0.810 0.208 1.00 0.00 C ATOM 217 C CYS A 16 6.497 0.146 -0.167 1.00 0.00 C ATOM 218 O CYS A 16 7.218 0.621 -1.025 1.00 0.00 O ATOM 219 CB CYS A 16 3.989 -0.081 -0.203 1.00 0.00 C ATOM 220 SG CYS A 16 2.575 0.243 0.879 1.00 0.00 S ATOM 0 H CYS A 16 5.208 2.016 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 16 5.190 0.984 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.718 0.113 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.275 -1.131 -0.140 1.00 0.00 H new ATOM 225 N CYS A 17 6.825 -0.953 0.468 1.00 0.00 N ATOM 226 CA CYS A 17 8.108 -1.653 0.148 1.00 0.00 C ATOM 227 C CYS A 17 7.950 -2.502 -1.123 1.00 0.00 C ATOM 228 O CYS A 17 6.880 -2.579 -1.699 1.00 0.00 O ATOM 229 CB CYS A 17 8.391 -2.544 1.361 1.00 0.00 C ATOM 230 SG CYS A 17 10.179 -2.755 1.554 1.00 0.00 S ATOM 0 H CYS A 17 6.260 -1.395 1.193 1.00 0.00 H new ATOM 0 HA CYS A 17 8.922 -0.953 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.968 -2.097 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.912 -3.514 1.232 1.00 0.00 H new ATOM 235 N SER A 18 9.012 -3.137 -1.563 1.00 0.00 N ATOM 236 CA SER A 18 8.936 -3.984 -2.798 1.00 0.00 C ATOM 237 C SER A 18 7.936 -5.130 -2.600 1.00 0.00 C ATOM 238 O SER A 18 7.954 -5.814 -1.593 1.00 0.00 O ATOM 239 CB SER A 18 10.349 -4.535 -2.994 1.00 0.00 C ATOM 240 OG SER A 18 10.432 -5.177 -4.260 1.00 0.00 O ATOM 0 H SER A 18 9.930 -3.105 -1.119 1.00 0.00 H new ATOM 0 HA SER A 18 8.597 -3.414 -3.663 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.078 -3.727 -2.935 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.590 -5.241 -2.199 1.00 0.00 H new ATOM 0 HG SER A 18 11.337 -5.530 -4.389 1.00 0.00 H new ATOM 246 N GLY A 19 7.061 -5.337 -3.553 1.00 0.00 N ATOM 247 CA GLY A 19 6.050 -6.430 -3.429 1.00 0.00 C ATOM 248 C GLY A 19 4.774 -5.899 -2.756 1.00 0.00 C ATOM 249 O GLY A 19 3.851 -6.648 -2.499 1.00 0.00 O ATOM 0 H GLY A 19 7.004 -4.793 -4.414 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.811 -6.828 -4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.463 -7.253 -2.845 1.00 0.00 H new ATOM 253 N TYR A 20 4.713 -4.617 -2.466 1.00 0.00 N ATOM 254 CA TYR A 20 3.497 -4.048 -1.810 1.00 0.00 C ATOM 255 C TYR A 20 3.075 -2.754 -2.517 1.00 0.00 C ATOM 256 O TYR A 20 3.906 -1.983 -2.961 1.00 0.00 O ATOM 257 CB TYR A 20 3.913 -3.749 -0.364 1.00 0.00 C ATOM 258 CG TYR A 20 4.429 -5.005 0.302 1.00 0.00 C ATOM 259 CD1 TYR A 20 3.562 -6.076 0.554 1.00 0.00 C ATOM 260 CD2 TYR A 20 5.776 -5.094 0.670 1.00 0.00 C ATOM 261 CE1 TYR A 20 4.044 -7.235 1.174 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.258 -6.253 1.289 1.00 0.00 C ATOM 263 CZ TYR A 20 5.392 -7.323 1.541 1.00 0.00 C ATOM 264 OH TYR A 20 5.868 -8.466 2.152 1.00 0.00 O ATOM 0 H TYR A 20 5.455 -3.944 -2.657 1.00 0.00 H new ATOM 0 HA TYR A 20 2.652 -4.735 -1.854 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.684 -2.979 -0.352 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.062 -3.357 0.193 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.522 -6.008 0.270 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.444 -4.268 0.476 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.376 -8.061 1.369 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.298 -6.322 1.572 1.00 0.00 H new ATOM 0 HH TYR A 20 6.824 -8.363 2.339 1.00 0.00 H new ATOM 274 N ALA A 21 1.792 -2.512 -2.624 1.00 0.00 N ATOM 275 CA ALA A 21 1.315 -1.268 -3.303 1.00 0.00 C ATOM 276 C ALA A 21 0.113 -0.676 -2.556 1.00 0.00 C ATOM 277 O ALA A 21 -0.762 -1.393 -2.105 1.00 0.00 O ATOM 278 CB ALA A 21 0.908 -1.716 -4.709 1.00 0.00 C ATOM 0 H ALA A 21 1.055 -3.122 -2.271 1.00 0.00 H new ATOM 0 HA ALA A 21 2.081 -0.493 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.545 -0.857 -5.274 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.771 -2.146 -5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.118 -2.464 -4.638 1.00 0.00 H new ATOM 284 N CYS A 22 0.066 0.628 -2.425 1.00 0.00 N ATOM 285 CA CYS A 22 -1.079 1.274 -1.710 1.00 0.00 C ATOM 286 C CYS A 22 -2.360 1.157 -2.545 1.00 0.00 C ATOM 287 O CYS A 22 -2.362 1.422 -3.733 1.00 0.00 O ATOM 288 CB CYS A 22 -0.678 2.743 -1.545 1.00 0.00 C ATOM 289 SG CYS A 22 0.474 2.905 -0.159 1.00 0.00 S ATOM 0 H CYS A 22 0.771 1.273 -2.782 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.280 0.800 -0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.214 3.109 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.563 3.355 -1.369 1.00 0.00 H new ATOM 294 N ASN A 23 -3.446 0.755 -1.931 1.00 0.00 N ATOM 295 CA ASN A 23 -4.730 0.610 -2.684 1.00 0.00 C ATOM 296 C ASN A 23 -5.734 1.685 -2.249 1.00 0.00 C ATOM 297 O ASN A 23 -5.625 2.253 -1.179 1.00 0.00 O ATOM 298 CB ASN A 23 -5.246 -0.784 -2.317 1.00 0.00 C ATOM 299 CG ASN A 23 -5.881 -1.438 -3.547 1.00 0.00 C ATOM 300 OD1 ASN A 23 -5.186 -1.873 -4.444 1.00 0.00 O ATOM 301 ND2 ASN A 23 -7.181 -1.527 -3.627 1.00 0.00 N ATOM 0 H ASN A 23 -3.498 0.521 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.591 0.728 -3.759 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.426 -1.400 -1.948 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.978 -0.712 -1.513 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.613 -1.962 -4.442 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.764 -1.162 -2.874 1.00 0.00 H new ATOM 308 N SER A 24 -6.714 1.963 -3.074 1.00 0.00 N ATOM 309 CA SER A 24 -7.736 2.999 -2.717 1.00 0.00 C ATOM 310 C SER A 24 -8.885 2.367 -1.917 1.00 0.00 C ATOM 311 O SER A 24 -9.426 2.976 -1.014 1.00 0.00 O ATOM 312 CB SER A 24 -8.248 3.541 -4.055 1.00 0.00 C ATOM 313 OG SER A 24 -8.813 2.478 -4.815 1.00 0.00 O ATOM 0 H SER A 24 -6.851 1.517 -3.981 1.00 0.00 H new ATOM 0 HA SER A 24 -7.314 3.788 -2.094 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.995 4.316 -3.883 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.431 4.003 -4.609 1.00 0.00 H new ATOM 0 HG SER A 24 -9.142 2.826 -5.670 1.00 0.00 H new ATOM 319 N ARG A 25 -9.258 1.151 -2.244 1.00 0.00 N ATOM 320 CA ARG A 25 -10.371 0.471 -1.508 1.00 0.00 C ATOM 321 C ARG A 25 -10.043 0.374 -0.011 1.00 0.00 C ATOM 322 O ARG A 25 -10.853 0.715 0.830 1.00 0.00 O ATOM 323 CB ARG A 25 -10.466 -0.927 -2.128 1.00 0.00 C ATOM 324 CG ARG A 25 -11.831 -1.542 -1.808 1.00 0.00 C ATOM 325 CD ARG A 25 -11.697 -2.499 -0.619 1.00 0.00 C ATOM 326 NE ARG A 25 -12.592 -1.939 0.434 1.00 0.00 N ATOM 327 CZ ARG A 25 -13.431 -2.721 1.060 1.00 0.00 C ATOM 328 NH1 ARG A 25 -14.594 -2.991 0.527 1.00 0.00 N ATOM 329 NH2 ARG A 25 -13.107 -3.233 2.219 1.00 0.00 N ATOM 0 H ARG A 25 -8.837 0.599 -2.992 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.310 1.018 -1.591 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.328 -0.867 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.670 -1.562 -1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.550 -0.756 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.213 -2.077 -2.677 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.995 -3.511 -0.892 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.665 -2.554 -0.271 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.549 -0.947 0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.846 -2.591 -0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.249 -3.601 1.015 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.200 -3.022 2.634 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.762 -3.843 2.708 1.00 0.00 H new ATOM 343 N ASP A 26 -8.861 -0.084 0.322 1.00 0.00 N ATOM 344 CA ASP A 26 -8.473 -0.200 1.763 1.00 0.00 C ATOM 345 C ASP A 26 -7.654 1.022 2.210 1.00 0.00 C ATOM 346 O ASP A 26 -7.471 1.246 3.392 1.00 0.00 O ATOM 347 CB ASP A 26 -7.617 -1.466 1.845 1.00 0.00 C ATOM 348 CG ASP A 26 -8.511 -2.704 1.764 1.00 0.00 C ATOM 349 OD1 ASP A 26 -8.980 -3.141 2.802 1.00 0.00 O ATOM 350 OD2 ASP A 26 -8.708 -3.197 0.667 1.00 0.00 O ATOM 0 H ASP A 26 -8.147 -0.383 -0.342 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.347 -0.247 2.412 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.890 -1.478 1.033 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.053 -1.474 2.778 1.00 0.00 H new ATOM 355 N LYS A 27 -7.155 1.805 1.274 1.00 0.00 N ATOM 356 CA LYS A 27 -6.337 3.012 1.629 1.00 0.00 C ATOM 357 C LYS A 27 -5.136 2.615 2.503 1.00 0.00 C ATOM 358 O LYS A 27 -4.729 3.348 3.388 1.00 0.00 O ATOM 359 CB LYS A 27 -7.288 3.949 2.388 1.00 0.00 C ATOM 360 CG LYS A 27 -8.373 4.463 1.436 1.00 0.00 C ATOM 361 CD LYS A 27 -8.847 5.844 1.898 1.00 0.00 C ATOM 362 CE LYS A 27 -9.682 6.499 0.793 1.00 0.00 C ATOM 363 NZ LYS A 27 -8.699 7.215 -0.072 1.00 0.00 N ATOM 0 H LYS A 27 -7.282 1.656 0.273 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.926 3.497 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.745 3.420 3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.731 4.787 2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.982 4.522 0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.212 3.767 1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.440 5.750 2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.989 6.472 2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.236 5.752 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.415 7.190 1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.201 7.687 -0.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.191 7.925 0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.018 6.532 -0.463 1.00 0.00 H new ATOM 377 N TRP A 28 -4.560 1.460 2.256 1.00 0.00 N ATOM 378 CA TRP A 28 -3.384 1.019 3.068 1.00 0.00 C ATOM 379 C TRP A 28 -2.374 0.254 2.199 1.00 0.00 C ATOM 380 O TRP A 28 -2.507 0.186 0.990 1.00 0.00 O ATOM 381 CB TRP A 28 -3.965 0.131 4.189 1.00 0.00 C ATOM 382 CG TRP A 28 -4.470 -1.195 3.674 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.504 -1.597 2.379 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.019 -2.300 4.450 1.00 0.00 C ATOM 385 NE1 TRP A 28 -5.028 -2.874 2.317 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.363 -3.350 3.567 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.247 -2.489 5.825 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -5.914 -4.545 4.031 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -5.801 -3.690 6.295 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.134 -4.716 5.400 1.00 0.00 C ATOM 0 H TRP A 28 -4.854 0.807 1.529 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.835 1.864 3.483 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.198 -0.044 4.943 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.781 0.660 4.681 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.174 -1.013 1.532 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.152 -3.400 1.452 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.994 -1.705 6.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.169 -5.332 3.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.972 -3.824 7.353 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.560 -5.638 5.768 1.00 0.00 H new ATOM 401 N CYS A 29 -1.363 -0.315 2.806 1.00 0.00 N ATOM 402 CA CYS A 29 -0.343 -1.072 2.020 1.00 0.00 C ATOM 403 C CYS A 29 -0.881 -2.462 1.666 1.00 0.00 C ATOM 404 O CYS A 29 -1.233 -3.240 2.533 1.00 0.00 O ATOM 405 CB CYS A 29 0.877 -1.181 2.939 1.00 0.00 C ATOM 406 SG CYS A 29 2.358 -1.464 1.938 1.00 0.00 S ATOM 0 H CYS A 29 -1.200 -0.288 3.813 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.094 -0.577 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.989 -0.268 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.741 -1.998 3.647 1.00 0.00 H new ATOM 411 N LYS A 30 -0.948 -2.774 0.397 1.00 0.00 N ATOM 412 CA LYS A 30 -1.464 -4.112 -0.029 1.00 0.00 C ATOM 413 C LYS A 30 -0.313 -4.982 -0.550 1.00 0.00 C ATOM 414 O LYS A 30 0.825 -4.556 -0.592 1.00 0.00 O ATOM 415 CB LYS A 30 -2.463 -3.813 -1.150 1.00 0.00 C ATOM 416 CG LYS A 30 -3.714 -4.675 -0.965 1.00 0.00 C ATOM 417 CD LYS A 30 -4.853 -4.115 -1.821 1.00 0.00 C ATOM 418 CE LYS A 30 -5.909 -5.202 -2.048 1.00 0.00 C ATOM 419 NZ LYS A 30 -7.208 -4.567 -1.686 1.00 0.00 N ATOM 0 H LYS A 30 -0.667 -2.158 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.927 -4.658 0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.732 -2.757 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.009 -4.016 -2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.504 -5.706 -1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.007 -4.689 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.303 -3.254 -1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.464 -3.766 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.911 -5.539 -3.085 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.713 -6.077 -1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.976 -5.258 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.174 -4.247 -0.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.381 -3.751 -2.308 1.00 0.00 H new ATOM 433 N VAL A 31 -0.603 -6.197 -0.947 1.00 0.00 N ATOM 434 CA VAL A 31 0.472 -7.099 -1.468 1.00 0.00 C ATOM 435 C VAL A 31 0.284 -7.326 -2.974 1.00 0.00 C ATOM 436 O VAL A 31 -0.827 -7.366 -3.471 1.00 0.00 O ATOM 437 CB VAL A 31 0.304 -8.416 -0.699 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.351 -9.427 -1.174 1.00 0.00 C ATOM 439 CG2 VAL A 31 0.488 -8.166 0.802 1.00 0.00 C ATOM 0 H VAL A 31 -1.538 -6.604 -0.933 1.00 0.00 H new ATOM 0 HA VAL A 31 1.467 -6.676 -1.330 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.695 -8.811 -0.883 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.229 -10.361 -0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.221 -9.612 -2.240 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.349 -9.028 -0.994 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.368 -9.104 1.344 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.485 -7.766 0.985 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.258 -7.450 1.146 1.00 0.00 H new