USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 24 ASN :FLIP amide:sc= -1.77! F(o=-2.1,f=-1.3!) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -171:sc= 0.477 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -168:sc= -0.0397 (180deg=-0.21) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= 0.772 (180deg=0.696) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 165:sc= -0.277 (180deg=-0.426) USER MOD Single : A 15 ASN : amide:sc= -0.117 X(o=-0.12,f=0.047) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.933 0.574 -2.113 1.00 4.15 N ATOM 2 CA ALA A 1 3.216 -0.608 -1.653 1.00 13.03 C ATOM 3 C ALA A 1 2.276 -1.134 -2.732 1.00 15.33 C ATOM 4 O ALA A 1 1.997 -2.330 -2.796 1.00 71.01 O ATOM 5 CB ALA A 1 2.441 -0.295 -0.381 1.00 54.21 C ATOM 0 H1 ALA A 1 4.705 0.792 -1.451 1.00 4.15 H new ATOM 0 H2 ALA A 1 4.328 0.394 -3.058 1.00 4.15 H new ATOM 0 H3 ALA A 1 3.279 1.381 -2.159 1.00 4.15 H new ATOM 0 HA ALA A 1 3.949 -1.385 -1.436 1.00 13.03 H new ATOM 0 HB1 ALA A 1 1.910 -1.187 -0.049 1.00 54.21 H new ATOM 0 HB2 ALA A 1 3.133 0.026 0.397 1.00 54.21 H new ATOM 0 HB3 ALA A 1 1.723 0.501 -0.579 1.00 54.21 H new ATOM 11 N GLU A 2 1.789 -0.230 -3.577 1.00 12.31 N ATOM 12 CA GLU A 2 0.877 -0.603 -4.652 1.00 64.24 C ATOM 13 C GLU A 2 1.486 -0.287 -6.016 1.00 4.31 C ATOM 14 O GLU A 2 2.275 0.648 -6.154 1.00 50.23 O ATOM 15 CB GLU A 2 -0.458 0.127 -4.496 1.00 62.52 C ATOM 16 CG GLU A 2 -1.144 -0.135 -3.166 1.00 62.11 C ATOM 17 CD GLU A 2 -2.448 0.623 -3.021 1.00 54.44 C ATOM 18 OE1 GLU A 2 -3.422 0.267 -3.717 1.00 41.33 O ATOM 19 OE2 GLU A 2 -2.495 1.573 -2.213 1.00 2.44 O1- ATOM 0 H GLU A 2 2.011 0.765 -3.538 1.00 12.31 H new ATOM 0 HA GLU A 2 0.704 -1.677 -4.590 1.00 64.24 H new ATOM 0 HB2 GLU A 2 -0.291 1.199 -4.604 1.00 62.52 H new ATOM 0 HB3 GLU A 2 -1.124 -0.175 -5.304 1.00 62.52 H new ATOM 0 HG2 GLU A 2 -1.336 -1.203 -3.065 1.00 62.11 H new ATOM 0 HG3 GLU A 2 -0.473 0.146 -2.354 1.00 62.11 H new ATOM 26 N CYS A 3 1.114 -1.074 -7.019 1.00 61.23 N ATOM 27 CA CYS A 3 1.623 -0.880 -8.372 1.00 22.43 C ATOM 28 C CYS A 3 1.103 0.425 -8.967 1.00 63.23 C ATOM 29 O CYS A 3 0.307 1.130 -8.346 1.00 44.34 O ATOM 30 CB CYS A 3 1.220 -2.057 -9.264 1.00 2.21 C ATOM 31 SG CYS A 3 -0.575 -2.356 -9.335 1.00 13.44 S ATOM 0 H CYS A 3 0.462 -1.852 -6.921 1.00 61.23 H new ATOM 0 HA CYS A 3 2.710 -0.827 -8.321 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.588 -1.876 -10.274 1.00 2.21 H new ATOM 0 HB3 CYS A 3 1.714 -2.959 -8.902 1.00 2.21 H new ATOM 36 N LYS A 4 1.558 0.741 -10.176 1.00 33.14 N ATOM 37 CA LYS A 4 1.139 1.959 -10.856 1.00 53.23 C ATOM 38 C LYS A 4 0.203 1.640 -12.018 1.00 25.51 C ATOM 39 O LYS A 4 0.317 0.589 -12.648 1.00 45.22 O ATOM 40 CB LYS A 4 2.359 2.728 -11.368 1.00 43.13 C ATOM 41 CG LYS A 4 3.279 3.214 -10.263 1.00 3.24 C ATOM 42 CD LYS A 4 3.957 4.522 -10.636 1.00 63.21 C ATOM 43 CE LYS A 4 4.259 5.365 -9.406 1.00 34.12 C ATOM 44 NZ LYS A 4 4.356 6.814 -9.737 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.217 0.169 -10.704 1.00 33.14 H new ATOM 0 HA LYS A 4 0.601 2.578 -10.138 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.924 2.087 -12.044 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.020 3.585 -11.950 1.00 43.13 H new ATOM 0 HG2 LYS A 4 2.707 3.349 -9.345 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.036 2.456 -10.059 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.883 4.313 -11.171 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.316 5.084 -11.315 1.00 63.21 H new ATOM 0 HE2 LYS A 4 3.477 5.214 -8.661 1.00 34.12 H new ATOM 0 HE3 LYS A 4 5.195 5.031 -8.958 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 4.727 7.334 -8.916 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 4.996 6.943 -10.546 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 3.413 7.178 -9.980 1.00 21.42 H new ATOM 58 N GLY A 5 -0.723 2.553 -12.296 1.00 3.21 N ATOM 59 CA GLY A 5 -1.663 2.349 -13.382 1.00 61.54 C ATOM 60 C GLY A 5 -1.180 2.949 -14.688 1.00 65.43 C ATOM 61 O GLY A 5 -0.035 3.390 -14.790 1.00 52.03 O ATOM 0 H GLY A 5 -0.839 3.430 -11.788 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.831 1.281 -13.517 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.623 2.792 -13.116 1.00 61.54 H new ATOM 65 N PHE A 6 -2.053 2.962 -15.689 1.00 62.22 N ATOM 66 CA PHE A 6 -1.708 3.509 -16.997 1.00 61.31 C ATOM 67 C PHE A 6 -1.691 5.034 -16.961 1.00 73.20 C ATOM 68 O PHE A 6 -2.625 5.665 -16.466 1.00 75.54 O ATOM 69 CB PHE A 6 -2.701 3.023 -18.055 1.00 31.24 C ATOM 70 CG PHE A 6 -2.524 3.684 -19.391 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.612 3.188 -20.310 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.269 4.802 -19.730 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.447 3.794 -21.541 1.00 53.11 C ATOM 74 CE2 PHE A 6 -3.108 5.412 -20.960 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.196 4.908 -21.866 1.00 32.40 C ATOM 0 H PHE A 6 -3.004 2.600 -15.620 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.710 3.158 -17.258 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.593 1.945 -18.175 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.716 3.205 -17.700 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -1.023 2.317 -20.061 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.983 5.201 -19.025 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.733 3.397 -22.248 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.695 6.283 -21.212 1.00 15.33 H new ATOM 0 HZ PHE A 6 -2.069 5.384 -22.827 1.00 32.40 H new ATOM 85 N GLY A 7 -0.622 5.621 -17.489 1.00 64.33 N ATOM 86 CA GLY A 7 -0.502 7.067 -17.507 1.00 23.01 C ATOM 87 C GLY A 7 0.273 7.600 -16.318 1.00 63.15 C ATOM 88 O GLY A 7 0.293 8.806 -16.070 1.00 11.01 O ATOM 0 H GLY A 7 0.164 5.121 -17.905 1.00 64.33 H new ATOM 0 HA2 GLY A 7 -0.007 7.376 -18.428 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.497 7.511 -17.516 1.00 23.01 H new ATOM 92 N LYS A 8 0.912 6.700 -15.579 1.00 63.32 N ATOM 93 CA LYS A 8 1.693 7.084 -14.409 1.00 62.34 C ATOM 94 C LYS A 8 3.177 7.171 -14.750 1.00 2.34 C ATOM 95 O LYS A 8 3.648 6.527 -15.688 1.00 55.00 O ATOM 96 CB LYS A 8 1.477 6.080 -13.274 1.00 70.13 C ATOM 97 CG LYS A 8 0.096 6.159 -12.648 1.00 33.03 C ATOM 98 CD LYS A 8 0.024 7.250 -11.592 1.00 71.23 C ATOM 99 CE LYS A 8 -0.420 8.576 -12.192 1.00 4.43 C ATOM 100 NZ LYS A 8 -1.155 9.412 -11.203 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.904 5.698 -15.770 1.00 63.32 H new ATOM 0 HA LYS A 8 1.355 8.068 -14.084 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.636 5.072 -13.657 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.227 6.250 -12.502 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.645 6.352 -13.423 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.156 5.199 -12.198 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.672 6.953 -10.807 1.00 71.23 H new ATOM 0 HD3 LYS A 8 1.001 7.370 -11.124 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.452 9.122 -12.553 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -1.058 8.389 -13.055 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.441 10.307 -11.649 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.001 8.902 -10.878 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.537 9.612 -10.391 1.00 40.52 H new ATOM 114 N SER A 9 3.910 7.971 -13.981 1.00 71.51 N ATOM 115 CA SER A 9 5.341 8.143 -14.204 1.00 10.03 C ATOM 116 C SER A 9 6.149 7.270 -13.247 1.00 73.23 C ATOM 117 O SER A 9 6.096 7.448 -12.030 1.00 53.44 O ATOM 118 CB SER A 9 5.732 9.611 -14.025 1.00 64.14 C ATOM 119 OG SER A 9 5.061 10.435 -14.962 1.00 12.22 O ATOM 0 H SER A 9 3.537 8.509 -13.199 1.00 71.51 H new ATOM 0 HA SER A 9 5.565 7.836 -15.226 1.00 10.03 H new ATOM 0 HB2 SER A 9 5.490 9.934 -13.013 1.00 64.14 H new ATOM 0 HB3 SER A 9 6.810 9.721 -14.145 1.00 64.14 H new ATOM 0 HG SER A 9 5.326 11.368 -14.826 1.00 12.22 H new ATOM 125 N CYS A 10 6.896 6.325 -13.808 1.00 12.14 N ATOM 126 CA CYS A 10 7.715 5.422 -13.007 1.00 42.33 C ATOM 127 C CYS A 10 9.145 5.374 -13.536 1.00 22.01 C ATOM 128 O CYS A 10 9.441 5.900 -14.609 1.00 13.30 O ATOM 129 CB CYS A 10 7.111 4.017 -13.008 1.00 33.13 C ATOM 130 SG CYS A 10 7.279 3.135 -14.594 1.00 13.45 S ATOM 0 H CYS A 10 6.951 6.164 -14.814 1.00 12.14 H new ATOM 0 HA CYS A 10 7.737 5.800 -11.985 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.588 3.428 -12.225 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.053 4.088 -12.754 1.00 33.13 H new ATOM 135 N VAL A 11 10.030 4.737 -12.775 1.00 51.10 N ATOM 136 CA VAL A 11 11.429 4.617 -13.168 1.00 2.34 C ATOM 137 C VAL A 11 11.673 3.332 -13.950 1.00 74.32 C ATOM 138 O VAL A 11 11.232 2.248 -13.565 1.00 54.34 O ATOM 139 CB VAL A 11 12.360 4.642 -11.940 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.815 4.534 -12.371 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.129 5.904 -11.123 1.00 11.40 C ATOM 0 H VAL A 11 9.803 4.296 -11.884 1.00 51.10 H new ATOM 0 HA VAL A 11 11.654 5.473 -13.804 1.00 2.34 H new ATOM 0 HB VAL A 11 12.128 3.782 -11.311 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.458 4.553 -11.491 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.966 3.599 -12.910 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.065 5.372 -13.021 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.794 5.905 -10.260 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.333 6.779 -11.740 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.094 5.933 -10.783 1.00 11.40 H new ATOM 151 N PRO A 12 12.393 3.451 -15.076 1.00 12.45 N ATOM 152 CA PRO A 12 12.713 2.309 -15.936 1.00 74.11 C ATOM 153 C PRO A 12 13.708 1.353 -15.285 1.00 14.25 C ATOM 154 O PRO A 12 14.777 1.765 -14.838 1.00 33.30 O ATOM 155 CB PRO A 12 13.330 2.960 -17.175 1.00 41.03 C ATOM 156 CG PRO A 12 13.876 4.259 -16.690 1.00 13.22 C ATOM 157 CD PRO A 12 12.951 4.712 -15.594 1.00 33.30 C ATOM 0 HA PRO A 12 11.834 1.701 -16.150 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.115 2.335 -17.601 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.584 3.111 -17.956 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.894 4.140 -16.318 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.915 4.992 -17.496 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.485 5.263 -14.820 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.170 5.371 -15.974 1.00 33.30 H new ATOM 165 N GLY A 13 13.347 0.074 -15.236 1.00 24.02 N ATOM 166 CA GLY A 13 14.220 -0.920 -14.638 1.00 15.11 C ATOM 167 C GLY A 13 13.679 -1.452 -13.325 1.00 54.33 C ATOM 168 O GLY A 13 14.076 -2.524 -12.870 1.00 21.42 O ATOM 0 H GLY A 13 12.467 -0.291 -15.599 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.354 -1.748 -15.334 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.204 -0.482 -14.471 1.00 15.11 H new ATOM 172 N LYS A 14 12.770 -0.699 -12.714 1.00 21.14 N ATOM 173 CA LYS A 14 12.174 -1.099 -11.445 1.00 72.23 C ATOM 174 C LYS A 14 10.874 -1.865 -11.673 1.00 25.33 C ATOM 175 O LYS A 14 10.458 -2.076 -12.811 1.00 41.32 O ATOM 176 CB LYS A 14 11.907 0.129 -10.572 1.00 51.30 C ATOM 177 CG LYS A 14 13.164 0.724 -9.961 1.00 11.21 C ATOM 178 CD LYS A 14 12.835 1.867 -9.014 1.00 71.14 C ATOM 179 CE LYS A 14 14.090 2.431 -8.365 1.00 53.22 C ATOM 180 NZ LYS A 14 14.669 3.551 -9.157 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.430 0.191 -13.077 1.00 21.14 H new ATOM 0 HA LYS A 14 12.878 -1.755 -10.933 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.409 0.890 -11.173 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.219 -0.146 -9.772 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.710 -0.051 -9.422 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.820 1.084 -10.754 1.00 11.21 H new ATOM 0 HD2 LYS A 14 12.320 2.657 -9.560 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.151 1.516 -8.242 1.00 71.14 H new ATOM 0 HE2 LYS A 14 13.853 2.781 -7.360 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.832 1.639 -8.260 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 15.356 4.070 -8.574 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 15.147 3.170 -9.999 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 13.909 4.196 -9.453 1.00 42.43 H new ATOM 194 N ASN A 15 10.237 -2.280 -10.582 1.00 2.13 N ATOM 195 CA ASN A 15 8.985 -3.022 -10.663 1.00 41.14 C ATOM 196 C ASN A 15 7.847 -2.241 -10.012 1.00 31.31 C ATOM 197 O ASN A 15 7.305 -2.655 -8.988 1.00 24.33 O ATOM 198 CB ASN A 15 9.132 -4.387 -9.990 1.00 22.22 C ATOM 199 CG ASN A 15 10.000 -4.329 -8.748 1.00 23.11 C ATOM 200 OD1 ASN A 15 9.525 -4.004 -7.660 1.00 74.41 O ATOM 201 ND2 ASN A 15 11.280 -4.646 -8.905 1.00 43.51 N ATOM 0 H ASN A 15 10.568 -2.115 -9.632 1.00 2.13 H new ATOM 0 HA ASN A 15 8.746 -3.168 -11.716 1.00 41.14 H new ATOM 0 HB2 ASN A 15 8.145 -4.765 -9.723 1.00 22.22 H new ATOM 0 HB3 ASN A 15 9.563 -5.094 -10.699 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.912 -4.626 -8.105 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.631 -4.910 -9.826 1.00 43.51 H new ATOM 208 N GLU A 16 7.491 -1.111 -10.614 1.00 31.14 N ATOM 209 CA GLU A 16 6.418 -0.273 -10.091 1.00 33.22 C ATOM 210 C GLU A 16 5.120 -0.511 -10.858 1.00 2.53 C ATOM 211 O GLU A 16 4.044 -0.608 -10.266 1.00 24.31 O ATOM 212 CB GLU A 16 6.808 1.204 -10.173 1.00 54.43 C ATOM 213 CG GLU A 16 8.179 1.505 -9.591 1.00 35.22 C ATOM 214 CD GLU A 16 8.348 2.965 -9.220 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.507 3.786 -9.642 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 9.321 3.287 -8.507 1.00 61.02 O ATOM 0 H GLU A 16 7.929 -0.755 -11.463 1.00 31.14 H new ATOM 0 HA GLU A 16 6.258 -0.541 -9.047 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.788 1.519 -11.216 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.061 1.798 -9.647 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.337 0.889 -8.706 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.946 1.227 -10.314 1.00 35.22 H new ATOM 223 N CYS A 17 5.228 -0.603 -12.179 1.00 22.13 N ATOM 224 CA CYS A 17 4.064 -0.827 -13.028 1.00 65.30 C ATOM 225 C CYS A 17 3.291 -2.063 -12.575 1.00 52.41 C ATOM 226 O CYS A 17 3.857 -2.981 -11.983 1.00 25.35 O ATOM 227 CB CYS A 17 4.496 -0.989 -14.487 1.00 73.32 C ATOM 228 SG CYS A 17 4.654 0.582 -15.395 1.00 31.12 S ATOM 0 H CYS A 17 6.110 -0.526 -12.685 1.00 22.13 H new ATOM 0 HA CYS A 17 3.410 0.041 -12.943 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.453 -1.511 -14.516 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.772 -1.622 -15.001 1.00 73.32 H new ATOM 233 N CYS A 18 1.993 -2.077 -12.858 1.00 1.10 N ATOM 234 CA CYS A 18 1.139 -3.197 -12.480 1.00 24.32 C ATOM 235 C CYS A 18 1.305 -4.359 -13.455 1.00 74.24 C ATOM 236 O CYS A 18 2.175 -4.334 -14.326 1.00 50.02 O ATOM 237 CB CYS A 18 -0.325 -2.758 -12.436 1.00 4.33 C ATOM 238 SG CYS A 18 -1.224 -3.313 -10.952 1.00 62.41 S ATOM 0 H CYS A 18 1.509 -1.325 -13.348 1.00 1.10 H new ATOM 0 HA CYS A 18 1.439 -3.532 -11.487 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.369 -1.670 -12.488 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.835 -3.140 -13.320 1.00 4.33 H new ATOM 243 N SER A 19 0.462 -5.376 -13.303 1.00 52.22 N ATOM 244 CA SER A 19 0.517 -6.549 -14.168 1.00 35.43 C ATOM 245 C SER A 19 0.015 -6.215 -15.570 1.00 3.11 C ATOM 246 O SER A 19 -1.051 -5.622 -15.735 1.00 4.44 O ATOM 247 CB SER A 19 -0.318 -7.685 -13.573 1.00 63.32 C ATOM 248 OG SER A 19 0.232 -8.949 -13.905 1.00 13.21 O ATOM 0 H SER A 19 -0.266 -5.411 -12.590 1.00 52.22 H new ATOM 0 HA SER A 19 1.557 -6.869 -14.240 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.364 -7.578 -12.489 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.341 -7.621 -13.943 1.00 63.32 H new ATOM 0 HG SER A 19 -0.318 -9.659 -13.512 1.00 13.21 H new ATOM 254 N GLY A 20 0.792 -6.600 -16.577 1.00 63.03 N ATOM 255 CA GLY A 20 0.412 -6.332 -17.952 1.00 1.04 C ATOM 256 C GLY A 20 1.039 -5.062 -18.491 1.00 23.32 C ATOM 257 O GLY A 20 1.216 -4.913 -19.699 1.00 54.53 O ATOM 0 H GLY A 20 1.678 -7.093 -16.466 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.709 -7.174 -18.578 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.673 -6.253 -18.017 1.00 1.04 H new ATOM 261 N TYR A 21 1.376 -4.144 -17.592 1.00 2.43 N ATOM 262 CA TYR A 21 1.983 -2.877 -17.983 1.00 63.12 C ATOM 263 C TYR A 21 3.502 -3.002 -18.062 1.00 34.51 C ATOM 264 O TYR A 21 4.079 -3.988 -17.603 1.00 50.42 O ATOM 265 CB TYR A 21 1.601 -1.776 -16.993 1.00 24.11 C ATOM 266 CG TYR A 21 0.115 -1.504 -16.933 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.610 -1.245 -18.090 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.563 -1.505 -15.721 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.967 -0.994 -18.040 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.921 -1.258 -15.661 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.618 -1.002 -16.824 1.00 31.10 C ATOM 272 OH TYR A 21 -3.971 -0.754 -16.769 1.00 64.51 O ATOM 0 H TYR A 21 1.239 -4.254 -16.587 1.00 2.43 H new ATOM 0 HA TYR A 21 1.606 -2.613 -18.971 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.951 -2.055 -15.999 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.119 -0.857 -17.267 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.104 -1.240 -19.044 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.019 -1.702 -14.809 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.516 -0.793 -18.948 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.433 -1.265 -14.710 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.274 -0.798 -15.838 1.00 64.51 H new ATOM 282 N ALA A 22 4.143 -1.995 -18.646 1.00 74.33 N ATOM 283 CA ALA A 22 5.594 -1.991 -18.784 1.00 10.41 C ATOM 284 C ALA A 22 6.161 -0.594 -18.554 1.00 43.31 C ATOM 285 O ALA A 22 5.571 0.403 -18.971 1.00 4.42 O ATOM 286 CB ALA A 22 5.996 -2.507 -20.157 1.00 64.02 C ATOM 0 H ALA A 22 3.680 -1.172 -19.031 1.00 74.33 H new ATOM 0 HA ALA A 22 6.009 -2.654 -18.025 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.082 -2.498 -20.245 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.630 -3.526 -20.284 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.564 -1.867 -20.927 1.00 64.02 H new ATOM 292 N CYS A 23 7.310 -0.528 -17.890 1.00 60.50 N ATOM 293 CA CYS A 23 7.958 0.746 -17.604 1.00 72.21 C ATOM 294 C CYS A 23 8.763 1.228 -18.807 1.00 53.41 C ATOM 295 O CYS A 23 9.941 0.905 -18.949 1.00 72.41 O ATOM 296 CB CYS A 23 8.872 0.615 -16.384 1.00 23.42 C ATOM 297 SG CYS A 23 8.147 1.250 -14.839 1.00 21.13 S ATOM 0 H CYS A 23 7.812 -1.344 -17.539 1.00 60.50 H new ATOM 0 HA CYS A 23 7.182 1.480 -17.390 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.129 -0.435 -16.247 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.802 1.147 -16.582 1.00 23.42 H new ATOM 302 N ASN A 24 8.117 2.007 -19.670 1.00 74.20 N ATOM 303 CA ASN A 24 8.772 2.535 -20.861 1.00 11.20 C ATOM 304 C ASN A 24 9.766 3.632 -20.494 1.00 54.44 C ATOM 305 O ASN A 24 9.375 4.746 -20.145 1.00 54.43 O ATOM 306 CB ASN A 24 7.730 3.080 -21.841 1.00 4.14 C ATOM 307 CG ASN A 24 8.208 3.029 -23.279 1.00 45.30 C ATOM 308 OD1 ASN A 24 8.679 1.863 -23.705 1.00 72.20 O flip ATOM 309 ND2 ASN A 24 8.155 4.028 -23.998 1.00 52.45 N flip ATOM 0 H ASN A 24 7.141 2.286 -19.566 1.00 74.20 H new ATOM 0 HA ASN A 24 9.318 1.721 -21.337 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.810 2.504 -21.746 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.490 4.110 -21.577 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.785 4.904 -23.628 1.00 52.45 H new ATOM 0 HD22 ASN A 24 8.481 3.979 -24.963 1.00 52.45 H new ATOM 316 N SER A 25 11.052 3.310 -20.576 1.00 22.34 N ATOM 317 CA SER A 25 12.103 4.268 -20.249 1.00 71.40 C ATOM 318 C SER A 25 12.053 5.470 -21.187 1.00 32.32 C ATOM 319 O SER A 25 12.573 6.539 -20.870 1.00 53.43 O ATOM 320 CB SER A 25 13.476 3.598 -20.332 1.00 53.44 C ATOM 321 OG SER A 25 14.014 3.699 -21.639 1.00 75.14 O ATOM 0 H SER A 25 11.392 2.393 -20.866 1.00 22.34 H new ATOM 0 HA SER A 25 11.938 4.618 -19.230 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.155 4.064 -19.619 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.390 2.548 -20.051 1.00 53.44 H new ATOM 0 HG SER A 25 14.892 3.265 -21.666 1.00 75.14 H new ATOM 327 N ARG A 26 11.422 5.284 -22.342 1.00 42.44 N ATOM 328 CA ARG A 26 11.304 6.353 -23.328 1.00 31.44 C ATOM 329 C ARG A 26 10.748 7.622 -22.690 1.00 13.21 C ATOM 330 O ARG A 26 11.389 8.673 -22.712 1.00 72.04 O ATOM 331 CB ARG A 26 10.404 5.913 -24.483 1.00 33.04 C ATOM 332 CG ARG A 26 10.562 6.759 -25.736 1.00 25.03 C ATOM 333 CD ARG A 26 11.824 6.391 -26.500 1.00 65.03 C ATOM 334 NE ARG A 26 12.980 7.164 -26.054 1.00 61.15 N ATOM 335 CZ ARG A 26 13.208 8.421 -26.417 1.00 53.50 C ATOM 336 NH1 ARG A 26 12.362 9.044 -27.227 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 14.282 9.058 -25.968 1.00 53.32 N ATOM 0 H ARG A 26 10.985 4.405 -22.618 1.00 42.44 H new ATOM 0 HA ARG A 26 12.300 6.568 -23.715 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.623 4.873 -24.727 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.364 5.952 -24.157 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.693 6.624 -26.380 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.595 7.814 -25.463 1.00 25.03 H new ATOM 0 HD2 ARG A 26 12.028 5.328 -26.372 1.00 65.03 H new ATOM 0 HD3 ARG A 26 11.665 6.559 -27.565 1.00 65.03 H new ATOM 0 HE ARG A 26 13.649 6.714 -25.429 1.00 61.15 H new ATOM 0 HH11 ARG A 26 11.535 8.558 -27.572 1.00 22.15 H new ATOM 0 HH12 ARG A 26 12.539 10.009 -27.505 1.00 22.15 H new ATOM 0 HH21 ARG A 26 14.933 8.582 -25.344 1.00 53.32 H new ATOM 0 HH22 ARG A 26 14.456 10.023 -26.247 1.00 53.32 H new ATOM 351 N ASP A 27 9.551 7.517 -22.122 1.00 25.21 N ATOM 352 CA ASP A 27 8.908 8.656 -21.477 1.00 72.01 C ATOM 353 C ASP A 27 8.798 8.437 -19.971 1.00 23.25 C ATOM 354 O ASP A 27 8.109 9.181 -19.274 1.00 32.34 O ATOM 355 CB ASP A 27 7.520 8.890 -22.073 1.00 50.12 C ATOM 356 CG ASP A 27 7.223 10.360 -22.290 1.00 42.31 C ATOM 357 OD1 ASP A 27 8.134 11.091 -22.733 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.079 10.782 -22.018 1.00 22.53 O ATOM 0 H ASP A 27 9.007 6.655 -22.095 1.00 25.21 H new ATOM 0 HA ASP A 27 9.524 9.538 -21.654 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.443 8.363 -23.024 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.767 8.464 -21.410 1.00 50.12 H new ATOM 363 N LYS A 28 9.481 7.411 -19.476 1.00 42.14 N ATOM 364 CA LYS A 28 9.462 7.092 -18.053 1.00 52.15 C ATOM 365 C LYS A 28 8.030 6.992 -17.538 1.00 40.13 C ATOM 366 O LYS A 28 7.641 7.709 -16.616 1.00 34.23 O ATOM 367 CB LYS A 28 10.227 8.156 -17.261 1.00 72.24 C ATOM 368 CG LYS A 28 11.730 7.935 -17.241 1.00 75.25 C ATOM 369 CD LYS A 28 12.486 9.253 -17.231 1.00 51.14 C ATOM 370 CE LYS A 28 13.915 9.078 -17.721 1.00 0.20 C ATOM 371 NZ LYS A 28 14.832 8.668 -16.621 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.056 6.785 -20.040 1.00 42.14 H new ATOM 0 HA LYS A 28 9.948 6.126 -17.915 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.018 9.136 -17.689 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.857 8.170 -16.236 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.001 7.352 -16.361 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.025 7.352 -18.113 1.00 75.25 H new ATOM 0 HD2 LYS A 28 11.969 9.975 -17.863 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.494 9.662 -16.221 1.00 51.14 H new ATOM 0 HE2 LYS A 28 13.939 8.328 -18.512 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.266 10.013 -18.157 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.796 8.559 -16.995 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.829 9.395 -15.878 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.512 7.763 -16.221 1.00 44.45 H new ATOM 385 N TRP A 29 7.251 6.099 -18.138 1.00 40.04 N ATOM 386 CA TRP A 29 5.862 5.905 -17.739 1.00 31.55 C ATOM 387 C TRP A 29 5.442 4.450 -17.919 1.00 40.33 C ATOM 388 O TRP A 29 6.270 3.586 -18.211 1.00 14.02 O ATOM 389 CB TRP A 29 4.943 6.819 -18.551 1.00 25.22 C ATOM 390 CG TRP A 29 4.773 6.377 -19.972 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.761 6.005 -20.840 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.540 6.264 -20.693 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.217 5.667 -22.055 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.857 5.817 -21.991 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.201 6.494 -20.367 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.881 5.597 -22.960 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.235 6.277 -21.330 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.578 5.831 -22.613 1.00 52.44 C ATOM 0 H TRP A 29 7.558 5.498 -18.903 1.00 40.04 H new ATOM 0 HA TRP A 29 5.775 6.161 -16.683 1.00 31.55 H new ATOM 0 HB2 TRP A 29 3.965 6.859 -18.071 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.346 7.832 -18.538 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.815 5.980 -20.605 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.741 5.355 -22.873 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.926 6.835 -19.380 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.143 5.254 -23.950 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.197 6.454 -21.090 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.799 5.669 -23.343 1.00 52.44 H new ATOM 409 N CYS A 30 4.152 4.185 -17.744 1.00 72.23 N ATOM 410 CA CYS A 30 3.621 2.835 -17.888 1.00 23.41 C ATOM 411 C CYS A 30 2.745 2.724 -19.131 1.00 52.25 C ATOM 412 O CYS A 30 2.105 3.693 -19.543 1.00 22.34 O ATOM 413 CB CYS A 30 2.816 2.446 -16.646 1.00 43.01 C ATOM 414 SG CYS A 30 3.802 2.366 -15.117 1.00 23.52 S ATOM 0 H CYS A 30 3.454 4.888 -17.502 1.00 72.23 H new ATOM 0 HA CYS A 30 4.462 2.151 -17.997 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.010 3.166 -16.508 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.351 1.475 -16.817 1.00 43.01 H new ATOM 419 N LYS A 31 2.719 1.536 -19.727 1.00 1.32 N ATOM 420 CA LYS A 31 1.919 1.297 -20.923 1.00 43.32 C ATOM 421 C LYS A 31 1.583 -0.184 -21.064 1.00 52.55 C ATOM 422 O LYS A 31 2.378 -1.050 -20.698 1.00 42.30 O ATOM 423 CB LYS A 31 2.668 1.781 -22.167 1.00 45.32 C ATOM 424 CG LYS A 31 4.045 1.161 -22.329 1.00 1.54 C ATOM 425 CD LYS A 31 4.399 0.963 -23.792 1.00 50.43 C ATOM 426 CE LYS A 31 5.217 -0.302 -24.002 1.00 11.43 C ATOM 427 NZ LYS A 31 6.578 -0.186 -23.409 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.243 0.724 -19.401 1.00 1.32 H new ATOM 0 HA LYS A 31 0.988 1.856 -20.826 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.071 1.555 -23.051 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.770 2.865 -22.120 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.791 1.801 -21.857 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.076 0.201 -21.813 1.00 1.54 H new ATOM 0 HD2 LYS A 31 3.486 0.909 -24.384 1.00 50.43 H new ATOM 0 HD3 LYS A 31 4.961 1.825 -24.151 1.00 50.43 H new ATOM 0 HE2 LYS A 31 4.697 -1.149 -23.555 1.00 11.43 H new ATOM 0 HE3 LYS A 31 5.302 -0.507 -25.069 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 7.155 -1.000 -23.702 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 7.027 0.692 -23.739 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 6.504 -0.169 -22.372 1.00 64.43 H new ATOM 441 N VAL A 32 0.399 -0.468 -21.598 1.00 33.44 N ATOM 442 CA VAL A 32 -0.042 -1.845 -21.790 1.00 33.42 C ATOM 443 C VAL A 32 0.926 -2.613 -22.684 1.00 4.24 C ATOM 444 O VAL A 32 1.093 -2.288 -23.860 1.00 3.11 O ATOM 445 CB VAL A 32 -1.450 -1.902 -22.410 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.882 -3.344 -22.625 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.449 -1.163 -21.533 1.00 2.35 C ATOM 0 H VAL A 32 -0.272 0.237 -21.905 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.068 -2.309 -20.804 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.419 -1.409 -23.382 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.880 -3.363 -23.064 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.180 -3.838 -23.297 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.896 -3.866 -21.668 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.439 -1.214 -21.987 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.478 -1.625 -20.546 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -2.147 -0.120 -21.437 1.00 2.35 H new ATOM 457 N LEU A 33 1.561 -3.633 -22.117 1.00 44.22 N ATOM 458 CA LEU A 33 2.514 -4.449 -22.863 1.00 42.51 C ATOM 459 C LEU A 33 1.899 -4.952 -24.164 1.00 75.04 C ATOM 460 O LEU A 33 0.702 -5.236 -24.229 1.00 31.41 O ATOM 461 CB LEU A 33 2.975 -5.634 -22.012 1.00 4.12 C ATOM 462 CG LEU A 33 4.022 -5.324 -20.940 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.919 -6.317 -19.792 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.420 -5.341 -21.540 1.00 13.31 C ATOM 0 H LEU A 33 1.434 -3.915 -21.145 1.00 44.22 H new ATOM 0 HA LEU A 33 3.375 -3.827 -23.107 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.102 -6.067 -21.524 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.380 -6.397 -22.677 1.00 4.12 H new ATOM 0 HG LEU A 33 3.830 -4.325 -20.548 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.671 -6.082 -19.039 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.927 -6.255 -19.346 1.00 43.54 H new ATOM 0 HD13 LEU A 33 4.086 -7.326 -20.168 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.152 -5.119 -20.764 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.624 -6.326 -21.959 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.487 -4.590 -22.328 1.00 13.31 H new ATOM 476 N LEU A 34 2.724 -5.061 -25.199 1.00 63.50 N ATOM 477 CA LEU A 34 2.262 -5.532 -26.500 1.00 71.51 C ATOM 478 C LEU A 34 3.090 -6.724 -26.974 1.00 14.14 C ATOM 479 O LEU A 34 2.740 -7.386 -27.951 1.00 4.25 O ATOM 480 CB LEU A 34 2.337 -4.404 -27.529 1.00 61.35 C ATOM 481 CG LEU A 34 3.719 -3.786 -27.749 1.00 63.31 C ATOM 482 CD1 LEU A 34 3.834 -3.223 -29.158 1.00 5.34 C ATOM 483 CD2 LEU A 34 3.990 -2.704 -26.716 1.00 3.04 C ATOM 0 H LEU A 34 3.717 -4.830 -25.163 1.00 63.50 H new ATOM 0 HA LEU A 34 1.225 -5.852 -26.395 1.00 71.51 H new ATOM 0 HB2 LEU A 34 1.976 -4.786 -28.484 1.00 61.35 H new ATOM 0 HB3 LEU A 34 1.652 -3.613 -27.222 1.00 61.35 H new ATOM 0 HG LEU A 34 4.469 -4.568 -27.630 1.00 63.31 H new ATOM 0 HD11 LEU A 34 4.824 -2.788 -29.296 1.00 5.34 H new ATOM 0 HD12 LEU A 34 3.685 -4.023 -29.883 1.00 5.34 H new ATOM 0 HD13 LEU A 34 3.076 -2.454 -29.306 1.00 5.34 H new ATOM 0 HD21 LEU A 34 4.977 -2.276 -26.888 1.00 3.04 H new ATOM 0 HD22 LEU A 34 3.235 -1.922 -26.802 1.00 3.04 H new ATOM 0 HD23 LEU A 34 3.952 -3.137 -25.717 1.00 3.04 H new TER 495 LEU A 34