USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 SER OG : rot -80:sc= 0.104 USER MOD Set 1.2: A 33 TYR OH : rot 80:sc= 0.126 USER MOD Set 2.1: A 18 LYS NZ :NH3+ -167:sc= 0.0885 (180deg=0) USER MOD Set 2.2: A 21 ASN : amide:sc= 0.0221 K(o=0.11,f=-0.97) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0092) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc=-0.00251 USER MOD Single : A 25 SER OG : rot 144:sc= 0.642 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.801 4.431 -0.530 1.00 0.00 N ATOM 19 CA CYS A 2 8.706 3.462 -0.835 1.00 0.00 C ATOM 20 C CYS A 2 7.845 3.224 0.410 1.00 0.00 C ATOM 21 O CYS A 2 8.327 3.262 1.527 1.00 0.00 O ATOM 22 CB CYS A 2 9.421 2.174 -1.256 1.00 0.00 C ATOM 23 SG CYS A 2 8.207 0.849 -1.468 1.00 0.00 S ATOM 0 HA CYS A 2 8.036 3.827 -1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.965 2.335 -2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.156 1.891 -0.502 1.00 0.00 H new ATOM 28 N LEU A 3 6.573 2.978 0.220 1.00 0.00 N ATOM 29 CA LEU A 3 5.668 2.735 1.385 1.00 0.00 C ATOM 30 C LEU A 3 5.539 1.231 1.643 1.00 0.00 C ATOM 31 O LEU A 3 5.165 0.474 0.768 1.00 0.00 O ATOM 32 CB LEU A 3 4.316 3.327 0.975 1.00 0.00 C ATOM 33 CG LEU A 3 4.451 4.840 0.784 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.306 5.347 -0.098 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.390 5.532 2.149 1.00 0.00 C ATOM 0 H LEU A 3 6.121 2.935 -0.694 1.00 0.00 H new ATOM 0 HA LEU A 3 6.045 3.187 2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.971 2.864 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.568 3.113 1.738 1.00 0.00 H new ATOM 0 HG LEU A 3 5.404 5.064 0.305 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.401 6.424 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.348 4.853 -1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.352 5.125 0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.486 6.610 2.015 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.436 5.309 2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.204 5.170 2.777 1.00 0.00 H new ATOM 47 N GLY A 4 5.848 0.794 2.838 1.00 0.00 N ATOM 48 CA GLY A 4 5.744 -0.662 3.156 1.00 0.00 C ATOM 49 C GLY A 4 4.442 -0.935 3.913 1.00 0.00 C ATOM 50 O GLY A 4 3.593 -0.073 4.037 1.00 0.00 O ATOM 0 H GLY A 4 6.168 1.383 3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.771 -1.247 2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.598 -0.974 3.758 1.00 0.00 H new ATOM 54 N PHE A 5 4.281 -2.133 4.422 1.00 0.00 N ATOM 55 CA PHE A 5 3.035 -2.474 5.177 1.00 0.00 C ATOM 56 C PHE A 5 2.893 -1.556 6.399 1.00 0.00 C ATOM 57 O PHE A 5 3.828 -1.367 7.155 1.00 0.00 O ATOM 58 CB PHE A 5 3.218 -3.932 5.612 1.00 0.00 C ATOM 59 CG PHE A 5 2.035 -4.367 6.448 1.00 0.00 C ATOM 60 CD1 PHE A 5 0.794 -4.601 5.842 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.181 -4.535 7.830 1.00 0.00 C ATOM 62 CE1 PHE A 5 -0.299 -5.002 6.618 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.088 -4.936 8.606 1.00 0.00 C ATOM 64 CZ PHE A 5 -0.152 -5.169 8.000 1.00 0.00 C ATOM 0 H PHE A 5 4.960 -2.890 4.347 1.00 0.00 H new ATOM 0 HA PHE A 5 2.136 -2.343 4.575 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.312 -4.574 4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.139 -4.038 6.185 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.681 -4.472 4.776 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.138 -4.355 8.297 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.256 -5.183 6.151 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.201 -5.066 9.672 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.996 -5.478 8.599 1.00 0.00 H new ATOM 74 N GLY A 6 1.733 -0.979 6.588 1.00 0.00 N ATOM 75 CA GLY A 6 1.527 -0.064 7.751 1.00 0.00 C ATOM 76 C GLY A 6 1.570 1.390 7.270 1.00 0.00 C ATOM 77 O GLY A 6 0.762 2.206 7.673 1.00 0.00 O ATOM 0 H GLY A 6 0.919 -1.103 5.986 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.569 -0.273 8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.299 -0.233 8.502 1.00 0.00 H new ATOM 81 N LYS A 7 2.507 1.719 6.408 1.00 0.00 N ATOM 82 CA LYS A 7 2.607 3.122 5.894 1.00 0.00 C ATOM 83 C LYS A 7 1.357 3.486 5.085 1.00 0.00 C ATOM 84 O LYS A 7 0.696 2.628 4.529 1.00 0.00 O ATOM 85 CB LYS A 7 3.845 3.138 4.991 1.00 0.00 C ATOM 86 CG LYS A 7 5.076 3.532 5.811 1.00 0.00 C ATOM 87 CD LYS A 7 5.290 5.045 5.719 1.00 0.00 C ATOM 88 CE LYS A 7 6.210 5.503 6.856 1.00 0.00 C ATOM 89 NZ LYS A 7 5.551 6.711 7.430 1.00 0.00 N ATOM 0 H LYS A 7 3.206 1.074 6.039 1.00 0.00 H new ATOM 0 HA LYS A 7 2.685 3.845 6.706 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.993 2.155 4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.701 3.843 4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.943 3.236 6.851 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.956 3.007 5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.730 5.303 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.333 5.563 5.781 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.325 4.722 7.608 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.208 5.738 6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.125 7.080 8.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.461 7.440 6.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.606 6.457 7.782 1.00 0.00 H new ATOM 103 N GLY A 8 1.030 4.752 5.017 1.00 0.00 N ATOM 104 CA GLY A 8 -0.177 5.179 4.249 1.00 0.00 C ATOM 105 C GLY A 8 0.147 5.229 2.752 1.00 0.00 C ATOM 106 O GLY A 8 1.201 5.684 2.349 1.00 0.00 O ATOM 0 H GLY A 8 1.549 5.509 5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.998 4.485 4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.508 6.160 4.591 1.00 0.00 H new ATOM 110 N CYS A 9 -0.762 4.769 1.928 1.00 0.00 N ATOM 111 CA CYS A 9 -0.536 4.785 0.453 1.00 0.00 C ATOM 112 C CYS A 9 -1.856 5.076 -0.272 1.00 0.00 C ATOM 113 O CYS A 9 -2.917 4.668 0.165 1.00 0.00 O ATOM 114 CB CYS A 9 -0.030 3.382 0.108 1.00 0.00 C ATOM 115 SG CYS A 9 0.406 3.318 -1.648 1.00 0.00 S ATOM 0 H CYS A 9 -1.659 4.380 2.219 1.00 0.00 H new ATOM 0 HA CYS A 9 0.175 5.554 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.838 3.136 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.798 2.641 0.331 1.00 0.00 H new ATOM 120 N ASN A 10 -1.797 5.781 -1.373 1.00 0.00 N ATOM 121 CA ASN A 10 -3.048 6.106 -2.127 1.00 0.00 C ATOM 122 C ASN A 10 -3.306 5.061 -3.221 1.00 0.00 C ATOM 123 O ASN A 10 -2.377 4.524 -3.796 1.00 0.00 O ATOM 124 CB ASN A 10 -2.793 7.479 -2.752 1.00 0.00 C ATOM 125 CG ASN A 10 -2.847 8.556 -1.664 1.00 0.00 C ATOM 126 OD1 ASN A 10 -3.913 8.949 -1.236 1.00 0.00 O ATOM 127 ND2 ASN A 10 -1.733 9.050 -1.194 1.00 0.00 N ATOM 0 H ASN A 10 -0.937 6.146 -1.783 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.924 6.107 -1.479 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.820 7.492 -3.242 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.539 7.685 -3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.759 9.766 -0.468 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.837 8.720 -1.553 1.00 0.00 H new ATOM 134 N PRO A 11 -4.570 4.811 -3.479 1.00 0.00 N ATOM 135 CA PRO A 11 -4.957 3.826 -4.523 1.00 0.00 C ATOM 136 C PRO A 11 -4.649 4.376 -5.924 1.00 0.00 C ATOM 137 O PRO A 11 -4.102 3.682 -6.759 1.00 0.00 O ATOM 138 CB PRO A 11 -6.459 3.648 -4.313 1.00 0.00 C ATOM 139 CG PRO A 11 -6.909 4.909 -3.646 1.00 0.00 C ATOM 140 CD PRO A 11 -5.746 5.414 -2.832 1.00 0.00 C ATOM 0 HA PRO A 11 -4.413 2.885 -4.448 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.975 3.497 -5.261 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.670 2.777 -3.693 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.213 5.650 -4.386 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.773 4.721 -3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.694 6.503 -2.844 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.827 5.110 -1.788 1.00 0.00 H new ATOM 148 N SER A 12 -4.983 5.621 -6.179 1.00 0.00 N ATOM 149 CA SER A 12 -4.693 6.220 -7.520 1.00 0.00 C ATOM 150 C SER A 12 -3.180 6.231 -7.757 1.00 0.00 C ATOM 151 O SER A 12 -2.702 5.826 -8.799 1.00 0.00 O ATOM 152 CB SER A 12 -5.239 7.648 -7.451 1.00 0.00 C ATOM 153 OG SER A 12 -6.659 7.607 -7.401 1.00 0.00 O ATOM 0 H SER A 12 -5.443 6.246 -5.517 1.00 0.00 H new ATOM 0 HA SER A 12 -5.147 5.659 -8.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.847 8.157 -6.570 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.911 8.217 -8.321 1.00 0.00 H new ATOM 0 HG SER A 12 -7.011 8.520 -7.355 1.00 0.00 H new ATOM 159 N ASN A 13 -2.427 6.676 -6.780 1.00 0.00 N ATOM 160 CA ASN A 13 -0.941 6.700 -6.919 1.00 0.00 C ATOM 161 C ASN A 13 -0.348 5.506 -6.160 1.00 0.00 C ATOM 162 O ASN A 13 0.384 5.665 -5.199 1.00 0.00 O ATOM 163 CB ASN A 13 -0.502 8.028 -6.291 1.00 0.00 C ATOM 164 CG ASN A 13 -0.917 9.186 -7.202 1.00 0.00 C ATOM 165 OD1 ASN A 13 -2.001 9.719 -7.070 1.00 0.00 O ATOM 166 ND2 ASN A 13 -0.095 9.599 -8.128 1.00 0.00 N ATOM 0 H ASN A 13 -2.782 7.025 -5.889 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.606 6.626 -7.954 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.956 8.145 -5.307 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.578 8.034 -6.146 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.363 10.369 -8.741 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.815 9.152 -8.239 1.00 0.00 H new ATOM 173 N ASP A 14 -0.678 4.307 -6.582 1.00 0.00 N ATOM 174 CA ASP A 14 -0.158 3.087 -5.889 1.00 0.00 C ATOM 175 C ASP A 14 1.368 3.002 -6.009 1.00 0.00 C ATOM 176 O ASP A 14 1.909 2.807 -7.082 1.00 0.00 O ATOM 177 CB ASP A 14 -0.822 1.901 -6.599 1.00 0.00 C ATOM 178 CG ASP A 14 -1.622 1.080 -5.585 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.770 1.418 -5.351 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.071 0.127 -5.057 1.00 0.00 O ATOM 0 H ASP A 14 -1.287 4.122 -7.379 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.386 3.101 -4.823 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.479 2.260 -7.391 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.064 1.276 -7.072 1.00 0.00 H new ATOM 185 N GLN A 15 2.060 3.143 -4.905 1.00 0.00 N ATOM 186 CA GLN A 15 3.553 3.068 -4.925 1.00 0.00 C ATOM 187 C GLN A 15 4.050 2.274 -3.707 1.00 0.00 C ATOM 188 O GLN A 15 5.002 2.654 -3.049 1.00 0.00 O ATOM 189 CB GLN A 15 4.022 4.525 -4.861 1.00 0.00 C ATOM 190 CG GLN A 15 5.402 4.652 -5.511 1.00 0.00 C ATOM 191 CD GLN A 15 5.610 6.089 -5.996 1.00 0.00 C ATOM 192 OE1 GLN A 15 5.629 7.012 -5.206 1.00 0.00 O ATOM 193 NE2 GLN A 15 5.768 6.320 -7.271 1.00 0.00 N ATOM 0 H GLN A 15 1.651 3.308 -3.985 1.00 0.00 H new ATOM 0 HA GLN A 15 3.938 2.562 -5.810 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.308 5.170 -5.373 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.066 4.858 -3.824 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.179 4.383 -4.795 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.486 3.959 -6.348 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.752 5.546 -7.935 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.907 7.274 -7.603 1.00 0.00 H new ATOM 202 N CYS A 16 3.404 1.172 -3.404 1.00 0.00 N ATOM 203 CA CYS A 16 3.822 0.344 -2.230 1.00 0.00 C ATOM 204 C CYS A 16 5.082 -0.467 -2.563 1.00 0.00 C ATOM 205 O CYS A 16 5.464 -0.600 -3.711 1.00 0.00 O ATOM 206 CB CYS A 16 2.639 -0.591 -1.963 1.00 0.00 C ATOM 207 SG CYS A 16 2.663 -1.124 -0.233 1.00 0.00 S ATOM 0 H CYS A 16 2.603 0.811 -3.922 1.00 0.00 H new ATOM 0 HA CYS A 16 4.064 0.958 -1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.702 -0.080 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.692 -1.458 -2.622 1.00 0.00 H new ATOM 212 N CYS A 17 5.728 -1.006 -1.561 1.00 0.00 N ATOM 213 CA CYS A 17 6.965 -1.810 -1.803 1.00 0.00 C ATOM 214 C CYS A 17 6.605 -3.189 -2.361 1.00 0.00 C ATOM 215 O CYS A 17 5.671 -3.828 -1.912 1.00 0.00 O ATOM 216 CB CYS A 17 7.635 -1.940 -0.433 1.00 0.00 C ATOM 217 SG CYS A 17 8.845 -0.609 -0.223 1.00 0.00 S ATOM 0 H CYS A 17 5.452 -0.924 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 17 7.623 -1.338 -2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.885 -1.892 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.126 -2.909 -0.347 1.00 0.00 H new ATOM 222 N LYS A 18 7.345 -3.650 -3.339 1.00 0.00 N ATOM 223 CA LYS A 18 7.057 -4.992 -3.936 1.00 0.00 C ATOM 224 C LYS A 18 7.837 -6.102 -3.207 1.00 0.00 C ATOM 225 O LYS A 18 7.849 -7.239 -3.640 1.00 0.00 O ATOM 226 CB LYS A 18 7.512 -4.885 -5.395 1.00 0.00 C ATOM 227 CG LYS A 18 6.341 -5.213 -6.327 1.00 0.00 C ATOM 228 CD LYS A 18 6.301 -6.720 -6.595 1.00 0.00 C ATOM 229 CE LYS A 18 5.417 -7.003 -7.815 1.00 0.00 C ATOM 230 NZ LYS A 18 4.077 -7.350 -7.258 1.00 0.00 N ATOM 0 H LYS A 18 8.136 -3.155 -3.750 1.00 0.00 H new ATOM 0 HA LYS A 18 6.002 -5.252 -3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.880 -3.879 -5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.339 -5.571 -5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.403 -4.889 -5.876 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.448 -4.670 -7.266 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.309 -7.095 -6.769 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.912 -7.244 -5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.358 -6.133 -8.468 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.819 -7.822 -8.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.487 -7.766 -8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.190 -8.036 -6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.619 -6.490 -6.894 1.00 0.00 H new ATOM 244 N SER A 19 8.481 -5.787 -2.104 1.00 0.00 N ATOM 245 CA SER A 19 9.249 -6.832 -1.355 1.00 0.00 C ATOM 246 C SER A 19 8.285 -7.821 -0.687 1.00 0.00 C ATOM 247 O SER A 19 8.521 -9.014 -0.675 1.00 0.00 O ATOM 248 CB SER A 19 10.054 -6.067 -0.299 1.00 0.00 C ATOM 249 OG SER A 19 9.174 -5.279 0.495 1.00 0.00 O ATOM 0 H SER A 19 8.507 -4.854 -1.693 1.00 0.00 H new ATOM 0 HA SER A 19 9.897 -7.413 -2.012 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.602 -6.767 0.333 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.793 -5.429 -0.783 1.00 0.00 H new ATOM 0 HG SER A 19 9.691 -4.792 1.171 1.00 0.00 H new ATOM 255 N SER A 20 7.199 -7.331 -0.136 1.00 0.00 N ATOM 256 CA SER A 20 6.213 -8.238 0.529 1.00 0.00 C ATOM 257 C SER A 20 4.891 -8.276 -0.257 1.00 0.00 C ATOM 258 O SER A 20 3.876 -8.705 0.259 1.00 0.00 O ATOM 259 CB SER A 20 5.999 -7.630 1.917 1.00 0.00 C ATOM 260 OG SER A 20 6.701 -8.403 2.882 1.00 0.00 O ATOM 0 H SER A 20 6.954 -6.341 -0.119 1.00 0.00 H new ATOM 0 HA SER A 20 6.570 -9.267 0.580 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.352 -6.599 1.933 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.936 -7.607 2.156 1.00 0.00 H new ATOM 0 HG SER A 20 6.177 -9.200 3.107 1.00 0.00 H new ATOM 266 N ASN A 21 4.898 -7.834 -1.500 1.00 0.00 N ATOM 267 CA ASN A 21 3.647 -7.841 -2.329 1.00 0.00 C ATOM 268 C ASN A 21 2.486 -7.197 -1.557 1.00 0.00 C ATOM 269 O ASN A 21 1.554 -7.863 -1.142 1.00 0.00 O ATOM 270 CB ASN A 21 3.364 -9.321 -2.624 1.00 0.00 C ATOM 271 CG ASN A 21 2.555 -9.445 -3.920 1.00 0.00 C ATOM 272 OD1 ASN A 21 2.834 -8.771 -4.893 1.00 0.00 O ATOM 273 ND2 ASN A 21 1.557 -10.286 -3.976 1.00 0.00 N ATOM 0 H ASN A 21 5.723 -7.467 -1.975 1.00 0.00 H new ATOM 0 HA ASN A 21 3.761 -7.266 -3.248 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.302 -9.869 -2.716 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.813 -9.768 -1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.014 -10.376 -4.835 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.321 -10.852 -3.161 1.00 0.00 H new ATOM 280 N LEU A 22 2.543 -5.904 -1.357 1.00 0.00 N ATOM 281 CA LEU A 22 1.455 -5.206 -0.605 1.00 0.00 C ATOM 282 C LEU A 22 0.614 -4.338 -1.549 1.00 0.00 C ATOM 283 O LEU A 22 1.015 -4.041 -2.660 1.00 0.00 O ATOM 284 CB LEU A 22 2.181 -4.335 0.422 1.00 0.00 C ATOM 285 CG LEU A 22 2.814 -5.224 1.496 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.063 -4.540 2.055 1.00 0.00 C ATOM 287 CD2 LEU A 22 1.807 -5.452 2.627 1.00 0.00 C ATOM 0 H LEU A 22 3.298 -5.300 -1.683 1.00 0.00 H new ATOM 0 HA LEU A 22 0.768 -5.909 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.950 -3.739 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.481 -3.636 0.880 1.00 0.00 H new ATOM 0 HG LEU A 22 3.092 -6.182 1.057 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.513 -5.173 2.820 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.780 -4.377 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.787 -3.581 2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.256 -6.085 3.392 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.529 -4.494 3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.917 -5.940 2.229 1.00 0.00 H new ATOM 299 N VAL A 23 -0.552 -3.930 -1.109 1.00 0.00 N ATOM 300 CA VAL A 23 -1.434 -3.078 -1.971 1.00 0.00 C ATOM 301 C VAL A 23 -1.936 -1.861 -1.182 1.00 0.00 C ATOM 302 O VAL A 23 -2.187 -1.940 0.007 1.00 0.00 O ATOM 303 CB VAL A 23 -2.610 -3.978 -2.383 1.00 0.00 C ATOM 304 CG1 VAL A 23 -2.115 -5.071 -3.333 1.00 0.00 C ATOM 305 CG2 VAL A 23 -3.239 -4.630 -1.145 1.00 0.00 C ATOM 0 H VAL A 23 -0.932 -4.150 -0.189 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.900 -2.696 -2.841 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.360 -3.366 -2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.951 -5.707 -3.623 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.683 -4.612 -4.222 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.358 -5.674 -2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.071 -5.265 -1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.491 -5.234 -0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.603 -3.855 -0.471 1.00 0.00 H new ATOM 315 N CYS A 24 -2.088 -0.736 -1.838 1.00 0.00 N ATOM 316 CA CYS A 24 -2.578 0.490 -1.134 1.00 0.00 C ATOM 317 C CYS A 24 -4.108 0.460 -1.035 1.00 0.00 C ATOM 318 O CYS A 24 -4.796 0.228 -2.012 1.00 0.00 O ATOM 319 CB CYS A 24 -2.113 1.668 -1.996 1.00 0.00 C ATOM 320 SG CYS A 24 -0.328 1.546 -2.280 1.00 0.00 S ATOM 0 H CYS A 24 -1.894 -0.614 -2.832 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.193 0.564 -0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.644 1.667 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.349 2.610 -1.501 1.00 0.00 H new ATOM 325 N SER A 25 -4.642 0.684 0.140 1.00 0.00 N ATOM 326 CA SER A 25 -6.129 0.661 0.313 1.00 0.00 C ATOM 327 C SER A 25 -6.739 2.022 -0.044 1.00 0.00 C ATOM 328 O SER A 25 -6.037 2.970 -0.347 1.00 0.00 O ATOM 329 CB SER A 25 -6.357 0.349 1.793 1.00 0.00 C ATOM 330 OG SER A 25 -5.852 -0.947 2.087 1.00 0.00 O ATOM 0 H SER A 25 -4.112 0.882 0.989 1.00 0.00 H new ATOM 0 HA SER A 25 -6.599 -0.075 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.860 1.094 2.414 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.421 0.398 2.026 1.00 0.00 H new ATOM 0 HG SER A 25 -5.456 -0.948 2.983 1.00 0.00 H new ATOM 336 N ARG A 26 -8.046 2.119 -0.010 1.00 0.00 N ATOM 337 CA ARG A 26 -8.723 3.410 -0.346 1.00 0.00 C ATOM 338 C ARG A 26 -9.348 4.025 0.913 1.00 0.00 C ATOM 339 O ARG A 26 -9.151 5.190 1.204 1.00 0.00 O ATOM 340 CB ARG A 26 -9.811 3.042 -1.361 1.00 0.00 C ATOM 341 CG ARG A 26 -9.181 2.327 -2.560 1.00 0.00 C ATOM 342 CD ARG A 26 -10.094 2.466 -3.782 1.00 0.00 C ATOM 343 NE ARG A 26 -10.595 1.087 -4.050 1.00 0.00 N ATOM 344 CZ ARG A 26 -11.764 0.715 -3.600 1.00 0.00 C ATOM 345 NH1 ARG A 26 -11.873 0.236 -2.387 1.00 0.00 N ATOM 346 NH2 ARG A 26 -12.822 0.823 -4.360 1.00 0.00 N ATOM 0 H ARG A 26 -8.676 1.355 0.237 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.026 4.146 -0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.556 2.399 -0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.330 3.941 -1.694 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.201 2.753 -2.776 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.027 1.273 -2.327 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.917 3.153 -3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.549 2.861 -4.639 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.024 0.433 -4.586 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.046 0.154 -1.795 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.784 -0.055 -2.034 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.735 1.198 -5.305 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.734 0.532 -4.008 1.00 0.00 H new ATOM 360 N ALA A 27 -10.097 3.248 1.661 1.00 0.00 N ATOM 361 CA ALA A 27 -10.737 3.780 2.906 1.00 0.00 C ATOM 362 C ALA A 27 -9.681 4.020 3.987 1.00 0.00 C ATOM 363 O ALA A 27 -9.683 5.037 4.654 1.00 0.00 O ATOM 364 CB ALA A 27 -11.720 2.694 3.350 1.00 0.00 C ATOM 0 H ALA A 27 -10.292 2.267 1.462 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.236 4.733 2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.229 3.013 4.260 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.455 2.525 2.563 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.177 1.769 3.544 1.00 0.00 H new ATOM 370 N HIS A 28 -8.775 3.092 4.158 1.00 0.00 N ATOM 371 CA HIS A 28 -7.707 3.259 5.191 1.00 0.00 C ATOM 372 C HIS A 28 -6.484 3.969 4.590 1.00 0.00 C ATOM 373 O HIS A 28 -5.637 4.460 5.311 1.00 0.00 O ATOM 374 CB HIS A 28 -7.344 1.836 5.630 1.00 0.00 C ATOM 375 CG HIS A 28 -8.417 1.299 6.540 1.00 0.00 C ATOM 376 ND1 HIS A 28 -8.263 1.253 7.917 1.00 0.00 N ATOM 377 CD2 HIS A 28 -9.665 0.785 6.285 1.00 0.00 C ATOM 378 CE1 HIS A 28 -9.390 0.728 8.433 1.00 0.00 C ATOM 379 NE2 HIS A 28 -10.278 0.426 7.482 1.00 0.00 N ATOM 0 H HIS A 28 -8.728 2.223 3.626 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.043 3.868 6.030 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.237 1.192 4.757 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.383 1.837 6.145 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.104 0.676 5.304 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.556 0.570 9.488 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -11.205 0.020 7.606 1.00 0.00 H new ATOM 387 N ARG A 29 -6.392 4.028 3.275 1.00 0.00 N ATOM 388 CA ARG A 29 -5.232 4.707 2.610 1.00 0.00 C ATOM 389 C ARG A 29 -3.905 4.204 3.192 1.00 0.00 C ATOM 390 O ARG A 29 -3.096 4.975 3.673 1.00 0.00 O ATOM 391 CB ARG A 29 -5.420 6.204 2.891 1.00 0.00 C ATOM 392 CG ARG A 29 -6.499 6.771 1.962 1.00 0.00 C ATOM 393 CD ARG A 29 -5.968 8.024 1.257 1.00 0.00 C ATOM 394 NE ARG A 29 -6.912 9.113 1.638 1.00 0.00 N ATOM 395 CZ ARG A 29 -7.752 9.589 0.757 1.00 0.00 C ATOM 396 NH1 ARG A 29 -7.342 10.452 -0.136 1.00 0.00 N ATOM 397 NH2 ARG A 29 -9.001 9.202 0.770 1.00 0.00 N ATOM 0 H ARG A 29 -7.078 3.631 2.633 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.199 4.500 1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.706 6.356 3.932 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.480 6.734 2.738 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.788 6.022 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.394 7.016 2.535 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.951 8.254 1.575 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.940 7.886 0.176 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.902 9.487 2.587 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.367 10.753 -0.145 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.997 10.824 -0.824 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.319 8.529 1.467 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.657 9.573 0.083 1.00 0.00 H new ATOM 411 N TRP A 30 -3.676 2.916 3.146 1.00 0.00 N ATOM 412 CA TRP A 30 -2.400 2.356 3.689 1.00 0.00 C ATOM 413 C TRP A 30 -2.011 1.077 2.937 1.00 0.00 C ATOM 414 O TRP A 30 -2.798 0.512 2.200 1.00 0.00 O ATOM 415 CB TRP A 30 -2.674 2.070 5.175 1.00 0.00 C ATOM 416 CG TRP A 30 -3.470 0.810 5.330 1.00 0.00 C ATOM 417 CD1 TRP A 30 -4.670 0.577 4.758 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.143 -0.385 6.096 1.00 0.00 C ATOM 419 NE1 TRP A 30 -5.104 -0.684 5.124 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.196 -1.317 5.948 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.045 -0.746 6.896 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -4.162 -2.565 6.574 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -2.006 -2.000 7.527 1.00 0.00 C ATOM 424 CH2 TRP A 30 -3.062 -2.907 7.366 1.00 0.00 C ATOM 0 H TRP A 30 -4.318 2.227 2.755 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.566 3.048 3.568 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.731 1.980 5.714 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.215 2.906 5.618 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.204 1.264 4.118 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.987 -1.096 4.822 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.226 -0.054 7.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.979 -3.260 6.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.158 -2.267 8.140 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.026 -3.870 7.854 1.00 0.00 H new ATOM 435 N CYS A 31 -0.802 0.617 3.125 1.00 0.00 N ATOM 436 CA CYS A 31 -0.351 -0.625 2.428 1.00 0.00 C ATOM 437 C CYS A 31 -0.726 -1.860 3.253 1.00 0.00 C ATOM 438 O CYS A 31 -0.355 -1.985 4.406 1.00 0.00 O ATOM 439 CB CYS A 31 1.169 -0.492 2.316 1.00 0.00 C ATOM 440 SG CYS A 31 1.592 0.286 0.738 1.00 0.00 S ATOM 0 H CYS A 31 -0.105 1.048 3.732 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.819 -0.743 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.554 0.105 3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.637 -1.474 2.386 1.00 0.00 H new ATOM 445 N LYS A 32 -1.462 -2.772 2.667 1.00 0.00 N ATOM 446 CA LYS A 32 -1.871 -4.006 3.406 1.00 0.00 C ATOM 447 C LYS A 32 -1.534 -5.261 2.589 1.00 0.00 C ATOM 448 O LYS A 32 -1.128 -5.177 1.444 1.00 0.00 O ATOM 449 CB LYS A 32 -3.386 -3.875 3.600 1.00 0.00 C ATOM 450 CG LYS A 32 -4.098 -3.898 2.242 1.00 0.00 C ATOM 451 CD LYS A 32 -5.592 -4.149 2.453 1.00 0.00 C ATOM 452 CE LYS A 32 -6.326 -4.025 1.114 1.00 0.00 C ATOM 453 NZ LYS A 32 -7.776 -4.071 1.457 1.00 0.00 N ATOM 0 H LYS A 32 -1.798 -2.714 1.706 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.348 -4.104 4.357 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.752 -4.690 4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.614 -2.946 4.123 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.947 -2.951 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.673 -4.678 1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.749 -5.142 2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.995 -3.432 3.168 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.070 -3.093 0.610 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.055 -4.837 0.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.341 -3.991 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.993 -4.972 1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.007 -3.282 2.094 1.00 0.00 H new ATOM 467 N TYR A 33 -1.708 -6.423 3.168 1.00 0.00 N ATOM 468 CA TYR A 33 -1.406 -7.689 2.429 1.00 0.00 C ATOM 469 C TYR A 33 -2.639 -8.147 1.634 1.00 0.00 C ATOM 470 O TYR A 33 -3.659 -7.483 1.619 1.00 0.00 O ATOM 471 CB TYR A 33 -1.045 -8.710 3.514 1.00 0.00 C ATOM 472 CG TYR A 33 0.385 -9.163 3.326 1.00 0.00 C ATOM 473 CD1 TYR A 33 0.671 -10.251 2.491 1.00 0.00 C ATOM 474 CD2 TYR A 33 1.424 -8.496 3.986 1.00 0.00 C ATOM 475 CE1 TYR A 33 1.995 -10.670 2.316 1.00 0.00 C ATOM 476 CE2 TYR A 33 2.748 -8.915 3.812 1.00 0.00 C ATOM 477 CZ TYR A 33 3.034 -10.002 2.977 1.00 0.00 C ATOM 478 OH TYR A 33 4.339 -10.415 2.804 1.00 0.00 O ATOM 0 H TYR A 33 -2.047 -6.550 4.122 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.597 -7.565 1.709 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.170 -8.266 4.502 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.718 -9.566 3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.130 -10.766 1.982 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.204 -7.657 4.630 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.216 -11.508 1.672 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.549 -8.400 4.322 1.00 0.00 H new ATOM 0 HH TYR A 33 4.683 -10.064 1.956 1.00 0.00 H new