USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0794 X(o=-0.079,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.421 K(o=-0.42,f=-3.1!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= -0.0379 (180deg=-0.293) USER MOD Single : A 24 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0757) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -1.195 1.687 -5.892 1.00 72.33 N ATOM 32 CA CYS A 3 -1.121 2.768 -6.868 1.00 43.33 C ATOM 33 C CYS A 3 -2.506 3.100 -7.417 1.00 43.21 C ATOM 34 O CYS A 3 -3.443 2.313 -7.286 1.00 42.34 O ATOM 35 CB CYS A 3 -0.185 2.385 -8.015 1.00 55.12 C ATOM 36 SG CYS A 3 -0.509 0.737 -8.721 1.00 33.24 S ATOM 0 HA CYS A 3 -0.726 3.651 -6.366 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.272 3.131 -8.805 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.844 2.419 -7.657 1.00 55.12 H new ATOM 41 N ALA A 4 -2.627 4.272 -8.031 1.00 13.20 N ATOM 42 CA ALA A 4 -3.896 4.708 -8.602 1.00 44.14 C ATOM 43 C ALA A 4 -4.065 4.188 -10.025 1.00 41.44 C ATOM 44 O ALA A 4 -3.085 3.922 -10.720 1.00 21.54 O ATOM 45 CB ALA A 4 -3.990 6.227 -8.580 1.00 44.33 C ATOM 0 H ALA A 4 -1.862 4.937 -8.146 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.701 4.295 -7.994 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.942 6.539 -9.009 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.922 6.581 -7.551 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.173 6.651 -9.164 1.00 44.33 H new ATOM 51 N GLU A 5 -5.316 4.043 -10.453 1.00 12.14 N ATOM 52 CA GLU A 5 -5.612 3.553 -11.793 1.00 52.13 C ATOM 53 C GLU A 5 -6.153 4.674 -12.676 1.00 43.43 C ATOM 54 O GLU A 5 -6.310 5.811 -12.230 1.00 3.31 O ATOM 55 CB GLU A 5 -6.624 2.407 -11.729 1.00 55.21 C ATOM 56 CG GLU A 5 -6.018 1.084 -11.293 1.00 31.41 C ATOM 57 CD GLU A 5 -7.043 -0.033 -11.222 1.00 24.33 C ATOM 58 OE1 GLU A 5 -8.252 0.266 -11.309 1.00 0.02 O ATOM 59 OE2 GLU A 5 -6.634 -1.204 -11.079 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.139 4.258 -9.891 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.684 3.185 -12.230 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.422 2.677 -11.038 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.081 2.282 -12.711 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.228 0.803 -11.990 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.552 1.207 -10.315 1.00 31.41 H new ATOM 66 N LYS A 6 -6.435 4.345 -13.933 1.00 53.43 N ATOM 67 CA LYS A 6 -6.958 5.322 -14.880 1.00 22.21 C ATOM 68 C LYS A 6 -8.240 5.960 -14.352 1.00 10.44 C ATOM 69 O LYS A 6 -9.220 5.271 -14.076 1.00 72.14 O ATOM 70 CB LYS A 6 -7.227 4.659 -16.232 1.00 73.14 C ATOM 71 CG LYS A 6 -7.260 5.637 -17.394 1.00 4.13 C ATOM 72 CD LYS A 6 -8.653 6.206 -17.605 1.00 53.41 C ATOM 73 CE LYS A 6 -9.600 5.163 -18.179 1.00 41.42 C ATOM 74 NZ LYS A 6 -10.677 5.783 -18.999 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.310 3.409 -14.319 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.209 6.104 -15.007 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.457 3.911 -16.420 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.180 4.131 -16.185 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -6.559 6.450 -17.206 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.930 5.134 -18.303 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -9.045 6.572 -16.656 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.600 7.061 -18.279 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.037 4.459 -18.792 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -10.047 4.591 -17.366 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -11.301 5.039 -19.372 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -11.231 6.436 -18.408 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -10.252 6.308 -19.790 1.00 73.04 H new ATOM 88 N GLY A 7 -8.225 7.283 -14.214 1.00 65.54 N ATOM 89 CA GLY A 7 -9.391 7.991 -13.720 1.00 35.34 C ATOM 90 C GLY A 7 -9.365 8.174 -12.216 1.00 65.24 C ATOM 91 O GLY A 7 -10.060 9.036 -11.677 1.00 13.33 O ATOM 0 H GLY A 7 -7.426 7.877 -14.436 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.450 8.968 -14.201 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.291 7.443 -14.001 1.00 35.34 H new ATOM 95 N ILE A 8 -8.562 7.362 -11.537 1.00 53.05 N ATOM 96 CA ILE A 8 -8.448 7.440 -10.085 1.00 25.51 C ATOM 97 C ILE A 8 -7.603 8.636 -9.663 1.00 21.01 C ATOM 98 O ILE A 8 -6.373 8.588 -9.708 1.00 10.01 O ATOM 99 CB ILE A 8 -7.830 6.156 -9.500 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.624 4.929 -9.955 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.789 6.233 -7.981 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.060 4.927 -9.481 1.00 31.12 C ATOM 0 H ILE A 8 -7.981 6.643 -11.968 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.459 7.558 -9.695 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.808 6.062 -9.868 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.610 4.881 -11.044 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.128 4.030 -9.589 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.350 5.319 -7.582 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.186 7.088 -7.676 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.802 6.347 -7.595 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.561 4.028 -9.841 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.084 4.944 -8.391 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.572 5.808 -9.868 1.00 31.12 H new ATOM 114 N LYS A 9 -8.270 9.708 -9.250 1.00 24.43 N ATOM 115 CA LYS A 9 -7.581 10.918 -8.816 1.00 63.34 C ATOM 116 C LYS A 9 -6.578 10.605 -7.710 1.00 64.35 C ATOM 117 O LYS A 9 -6.899 9.910 -6.745 1.00 64.23 O ATOM 118 CB LYS A 9 -8.591 11.956 -8.324 1.00 13.33 C ATOM 119 CG LYS A 9 -9.243 12.749 -9.444 1.00 43.05 C ATOM 120 CD LYS A 9 -10.676 13.122 -9.103 1.00 53.10 C ATOM 121 CE LYS A 9 -11.210 14.195 -10.040 1.00 71.31 C ATOM 122 NZ LYS A 9 -11.698 13.618 -11.323 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.288 9.764 -9.207 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.039 11.324 -9.670 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.367 11.451 -7.748 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.089 12.646 -7.646 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.666 13.654 -9.634 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.228 12.163 -10.363 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.308 12.236 -9.164 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.726 13.478 -8.074 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -12.023 14.732 -9.551 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -10.424 14.922 -10.244 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -12.054 14.381 -11.934 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -10.917 13.127 -11.802 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -12.465 12.943 -11.130 1.00 32.34 H new ATOM 136 N CYS A 10 -5.364 11.126 -7.853 1.00 32.15 N ATOM 137 CA CYS A 10 -4.315 10.903 -6.865 1.00 13.41 C ATOM 138 C CYS A 10 -3.822 12.227 -6.287 1.00 5.45 C ATOM 139 O CYS A 10 -3.622 13.199 -7.016 1.00 62.30 O ATOM 140 CB CYS A 10 -3.146 10.143 -7.496 1.00 31.41 C ATOM 141 SG CYS A 10 -2.577 10.835 -9.082 1.00 21.53 S ATOM 0 H CYS A 10 -5.082 11.706 -8.644 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.734 10.306 -6.055 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.311 10.135 -6.795 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.442 9.105 -7.650 1.00 31.41 H new ATOM 146 N HIS A 11 -3.629 12.256 -4.973 1.00 42.42 N ATOM 147 CA HIS A 11 -3.159 13.460 -4.296 1.00 71.02 C ATOM 148 C HIS A 11 -1.641 13.439 -4.141 1.00 41.55 C ATOM 149 O HIS A 11 -0.959 14.399 -4.491 1.00 55.20 O ATOM 150 CB HIS A 11 -3.822 13.592 -2.925 1.00 11.35 C ATOM 151 CG HIS A 11 -5.107 14.362 -2.952 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.640 14.974 -1.838 1.00 42.31 N ATOM 153 CD2 HIS A 11 -5.963 14.620 -3.968 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.771 15.574 -2.167 1.00 55.23 C ATOM 155 NE2 HIS A 11 -6.989 15.373 -3.454 1.00 31.32 N ATOM 0 H HIS A 11 -3.790 11.460 -4.355 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.432 14.320 -4.907 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -4.013 12.596 -2.526 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.129 14.082 -2.241 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.858 14.294 -4.992 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.408 16.133 -1.498 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.790 15.721 -3.981 1.00 31.32 H new ATOM 163 N ASN A 12 -1.121 12.336 -3.611 1.00 53.42 N ATOM 164 CA ASN A 12 0.315 12.190 -3.408 1.00 34.40 C ATOM 165 C ASN A 12 0.799 10.830 -3.900 1.00 30.21 C ATOM 166 O ASN A 12 1.970 10.482 -3.742 1.00 3.20 O ATOM 167 CB ASN A 12 0.662 12.362 -1.927 1.00 60.31 C ATOM 168 CG ASN A 12 -0.155 11.451 -1.033 1.00 4.41 C ATOM 169 OD1 ASN A 12 -0.318 10.264 -1.319 1.00 15.32 O ATOM 170 ND2 ASN A 12 -0.675 12.002 0.058 1.00 31.33 N ATOM 0 H ASN A 12 -1.673 11.531 -3.315 1.00 53.42 H new ATOM 0 HA ASN A 12 0.819 12.965 -3.985 1.00 34.40 H new ATOM 0 HB2 ASN A 12 1.722 12.157 -1.779 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.494 13.399 -1.635 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -1.234 11.438 0.697 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -0.515 12.990 0.256 1.00 31.33 H new ATOM 177 N ILE A 13 -0.109 10.065 -4.497 1.00 62.34 N ATOM 178 CA ILE A 13 0.226 8.744 -5.013 1.00 4.52 C ATOM 179 C ILE A 13 0.391 8.772 -6.529 1.00 72.33 C ATOM 180 O ILE A 13 -0.143 9.651 -7.207 1.00 32.32 O ATOM 181 CB ILE A 13 -0.851 7.706 -4.646 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.337 6.289 -4.910 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.129 7.967 -5.430 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.049 5.228 -4.101 1.00 23.52 C ATOM 0 H ILE A 13 -1.082 10.338 -4.635 1.00 62.34 H new ATOM 0 HA ILE A 13 1.170 8.455 -4.551 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.075 7.798 -3.583 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.449 6.062 -5.970 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.729 6.250 -4.687 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.880 7.225 -5.159 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.503 8.964 -5.195 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.921 7.900 -6.498 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.633 4.249 -4.339 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.916 5.430 -3.038 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.112 5.239 -4.342 1.00 23.52 H new ATOM 196 N HIS A 14 1.134 7.804 -7.056 1.00 34.25 N ATOM 197 CA HIS A 14 1.369 7.715 -8.493 1.00 73.30 C ATOM 198 C HIS A 14 0.513 6.616 -9.116 1.00 40.11 C ATOM 199 O HIS A 14 0.115 5.667 -8.441 1.00 51.13 O ATOM 200 CB HIS A 14 2.847 7.449 -8.774 1.00 72.22 C ATOM 201 CG HIS A 14 3.730 8.629 -8.507 1.00 52.12 C ATOM 202 ND1 HIS A 14 4.225 8.930 -7.254 1.00 13.52 N ATOM 203 CD2 HIS A 14 4.208 9.584 -9.338 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.969 10.019 -7.328 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.974 10.436 -8.581 1.00 71.45 N ATOM 0 H HIS A 14 1.584 7.070 -6.509 1.00 34.25 H new ATOM 0 HA HIS A 14 1.088 8.668 -8.942 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.180 6.611 -8.161 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.962 7.148 -9.815 1.00 72.22 H new ATOM 0 HD2 HIS A 14 4.022 9.662 -10.399 1.00 3.32 H new ATOM 0 HE1 HIS A 14 5.485 10.489 -6.504 1.00 15.02 H new ATOM 0 HE2 HIS A 14 5.467 11.258 -8.930 1.00 71.45 H new ATOM 213 N CYS A 15 0.234 6.753 -10.409 1.00 34.01 N ATOM 214 CA CYS A 15 -0.575 5.773 -11.123 1.00 30.12 C ATOM 215 C CYS A 15 0.250 4.537 -11.472 1.00 53.45 C ATOM 216 O CYS A 15 1.455 4.626 -11.705 1.00 43.32 O ATOM 217 CB CYS A 15 -1.151 6.390 -12.399 1.00 74.22 C ATOM 218 SG CYS A 15 -1.925 8.021 -12.152 1.00 33.34 S ATOM 0 H CYS A 15 0.556 7.533 -10.982 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.394 5.470 -10.471 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.353 6.486 -13.136 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.891 5.708 -12.818 1.00 74.22 H new ATOM 223 N CYS A 16 -0.409 3.383 -11.503 1.00 71.44 N ATOM 224 CA CYS A 16 0.262 2.128 -11.821 1.00 71.12 C ATOM 225 C CYS A 16 0.951 2.209 -13.180 1.00 21.02 C ATOM 226 O CYS A 16 0.820 3.201 -13.896 1.00 51.14 O ATOM 227 CB CYS A 16 -0.743 0.973 -11.815 1.00 75.41 C ATOM 228 SG CYS A 16 -1.703 0.832 -10.274 1.00 50.24 S ATOM 0 H CYS A 16 -1.407 3.291 -11.312 1.00 71.44 H new ATOM 0 HA CYS A 16 1.020 1.946 -11.059 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.432 1.101 -12.650 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.208 0.039 -11.984 1.00 75.41 H new ATOM 233 N SER A 17 1.687 1.158 -13.527 1.00 65.23 N ATOM 234 CA SER A 17 2.401 1.111 -14.798 1.00 11.12 C ATOM 235 C SER A 17 1.456 1.389 -15.963 1.00 42.44 C ATOM 236 O SER A 17 0.302 0.960 -15.957 1.00 2.52 O ATOM 237 CB SER A 17 3.068 -0.252 -14.983 1.00 40.10 C ATOM 238 OG SER A 17 2.105 -1.291 -15.025 1.00 74.44 O ATOM 0 H SER A 17 1.805 0.328 -12.946 1.00 65.23 H new ATOM 0 HA SER A 17 3.169 1.884 -14.783 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.649 -0.253 -15.905 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.766 -0.432 -14.166 1.00 40.10 H new ATOM 0 HG SER A 17 2.558 -2.152 -15.146 1.00 74.44 H new ATOM 244 N GLY A 18 1.953 2.110 -16.962 1.00 33.02 N ATOM 245 CA GLY A 18 1.140 2.434 -18.121 1.00 44.11 C ATOM 246 C GLY A 18 0.455 3.780 -17.990 1.00 74.43 C ATOM 247 O GLY A 18 0.139 4.424 -18.992 1.00 64.43 O ATOM 0 H GLY A 18 2.905 2.476 -16.991 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.767 2.434 -19.012 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.387 1.659 -18.261 1.00 44.11 H new ATOM 251 N LEU A 19 0.224 4.207 -16.754 1.00 24.11 N ATOM 252 CA LEU A 19 -0.432 5.485 -16.496 1.00 60.22 C ATOM 253 C LEU A 19 0.483 6.414 -15.704 1.00 32.32 C ATOM 254 O LEU A 19 1.333 5.961 -14.936 1.00 42.01 O ATOM 255 CB LEU A 19 -1.739 5.265 -15.733 1.00 14.23 C ATOM 256 CG LEU A 19 -2.679 4.204 -16.306 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.571 3.636 -15.213 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.520 4.788 -17.432 1.00 41.13 C ATOM 0 H LEU A 19 0.481 3.688 -15.914 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.654 5.953 -17.455 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.496 4.990 -14.707 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.276 6.213 -15.690 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.075 3.393 -16.713 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.233 2.882 -15.639 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.953 3.180 -14.439 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.167 4.438 -14.776 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.183 4.019 -17.828 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.115 5.618 -17.049 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.866 5.147 -18.226 1.00 41.13 H new ATOM 270 N THR A 20 0.301 7.717 -15.893 1.00 60.22 N ATOM 271 CA THR A 20 1.107 8.711 -15.196 1.00 72.20 C ATOM 272 C THR A 20 0.228 9.718 -14.464 1.00 12.50 C ATOM 273 O THR A 20 -0.775 10.188 -15.000 1.00 35.11 O ATOM 274 CB THR A 20 2.032 9.467 -16.169 1.00 60.35 C ATOM 275 OG1 THR A 20 2.733 8.537 -17.002 1.00 31.33 O ATOM 276 CG2 THR A 20 3.030 10.328 -15.409 1.00 54.11 C ATOM 0 H THR A 20 -0.398 8.109 -16.524 1.00 60.22 H new ATOM 0 HA THR A 20 1.716 8.171 -14.471 1.00 72.20 H new ATOM 0 HB THR A 20 1.415 10.117 -16.790 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.317 9.026 -17.618 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.672 10.852 -16.117 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.493 11.055 -14.799 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.641 9.695 -14.765 1.00 54.11 H new ATOM 284 N CYS A 21 0.611 10.046 -13.233 1.00 62.33 N ATOM 285 CA CYS A 21 -0.143 10.997 -12.427 1.00 53.03 C ATOM 286 C CYS A 21 -0.009 12.411 -12.985 1.00 53.45 C ATOM 287 O CYS A 21 0.864 13.174 -12.571 1.00 43.23 O ATOM 288 CB CYS A 21 0.341 10.962 -10.975 1.00 22.12 C ATOM 289 SG CYS A 21 -0.887 11.552 -9.767 1.00 24.43 S ATOM 0 H CYS A 21 1.439 9.667 -12.774 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.194 10.711 -12.461 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.622 9.940 -10.722 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.241 11.571 -10.889 1.00 22.12 H new ATOM 294 N LYS A 22 -0.881 12.754 -13.927 1.00 73.52 N ATOM 295 CA LYS A 22 -0.863 14.076 -14.543 1.00 72.41 C ATOM 296 C LYS A 22 -1.683 15.068 -13.725 1.00 64.04 C ATOM 297 O LYS A 22 -2.687 14.702 -13.112 1.00 15.52 O ATOM 298 CB LYS A 22 -1.408 14.002 -15.971 1.00 23.13 C ATOM 299 CG LYS A 22 -0.510 13.235 -16.926 1.00 50.55 C ATOM 300 CD LYS A 22 0.541 14.136 -17.550 1.00 32.32 C ATOM 301 CE LYS A 22 1.450 13.363 -18.492 1.00 23.25 C ATOM 302 NZ LYS A 22 0.683 12.685 -19.573 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.610 12.134 -14.281 1.00 73.52 H new ATOM 0 HA LYS A 22 0.170 14.423 -14.572 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.391 13.531 -15.952 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.547 15.014 -16.351 1.00 23.13 H new ATOM 0 HG2 LYS A 22 -0.021 12.420 -16.392 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -1.115 12.783 -17.712 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.052 14.943 -18.095 1.00 32.32 H new ATOM 0 HD3 LYS A 22 1.138 14.598 -16.764 1.00 32.32 H new ATOM 0 HE2 LYS A 22 2.177 14.044 -18.935 1.00 23.25 H new ATOM 0 HE3 LYS A 22 2.012 12.621 -17.926 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 1.337 12.373 -20.319 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 0.185 11.860 -19.181 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -0.010 13.348 -19.975 1.00 52.21 H new ATOM 316 N CYS A 23 -1.251 16.324 -13.720 1.00 43.22 N ATOM 317 CA CYS A 23 -1.944 17.370 -12.977 1.00 72.34 C ATOM 318 C CYS A 23 -2.023 18.655 -13.796 1.00 50.21 C ATOM 319 O CYS A 23 -1.004 19.284 -14.086 1.00 42.52 O ATOM 320 CB CYS A 23 -1.234 17.639 -11.650 1.00 75.34 C ATOM 321 SG CYS A 23 -1.544 16.379 -10.372 1.00 44.34 S ATOM 0 H CYS A 23 -0.423 16.643 -14.223 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.958 17.026 -12.773 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.161 17.702 -11.831 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.551 18.611 -11.271 1.00 75.34 H new ATOM 326 N LYS A 24 -3.240 19.042 -14.164 1.00 71.31 N ATOM 327 CA LYS A 24 -3.453 20.254 -14.947 1.00 64.23 C ATOM 328 C LYS A 24 -4.192 21.307 -14.127 1.00 23.40 C ATOM 329 O LYS A 24 -5.420 21.301 -14.053 1.00 51.42 O ATOM 330 CB LYS A 24 -4.245 19.932 -16.216 1.00 64.25 C ATOM 331 CG LYS A 24 -4.644 21.163 -17.012 1.00 44.21 C ATOM 332 CD LYS A 24 -5.495 20.796 -18.217 1.00 42.33 C ATOM 333 CE LYS A 24 -6.252 22.002 -18.752 1.00 52.03 C ATOM 334 NZ LYS A 24 -5.333 23.114 -19.123 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.094 18.534 -13.933 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.478 20.654 -15.226 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.648 19.277 -16.851 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -5.144 19.379 -15.943 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -5.197 21.849 -16.370 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.749 21.689 -17.344 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -4.859 20.387 -19.002 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -6.202 20.014 -17.940 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -6.836 21.707 -19.624 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -6.959 22.351 -17.999 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -5.873 23.869 -19.592 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -4.882 23.492 -18.266 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -4.601 22.758 -19.771 1.00 44.35 H new ATOM 348 N GLY A 25 -3.435 22.213 -13.515 1.00 2.54 N ATOM 349 CA GLY A 25 -4.036 23.261 -12.711 1.00 72.10 C ATOM 350 C GLY A 25 -4.286 22.823 -11.281 1.00 43.54 C ATOM 351 O GLY A 25 -3.346 22.585 -10.524 1.00 22.30 O ATOM 0 H GLY A 25 -2.416 22.240 -13.562 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.384 24.134 -12.712 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.979 23.567 -13.164 1.00 72.10 H new ATOM 355 N SER A 26 -5.559 22.718 -10.911 1.00 40.11 N ATOM 356 CA SER A 26 -5.931 22.311 -9.561 1.00 52.30 C ATOM 357 C SER A 26 -6.587 20.934 -9.570 1.00 21.41 C ATOM 358 O SER A 26 -7.363 20.597 -8.675 1.00 71.42 O ATOM 359 CB SER A 26 -6.880 23.337 -8.940 1.00 12.41 C ATOM 360 OG SER A 26 -6.424 24.659 -9.169 1.00 74.25 O ATOM 0 H SER A 26 -6.349 22.909 -11.527 1.00 40.11 H new ATOM 0 HA SER A 26 -5.023 22.257 -8.961 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.878 23.215 -9.361 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.963 23.158 -7.868 1.00 12.41 H new ATOM 0 HG SER A 26 -7.049 25.296 -8.763 1.00 74.25 H new ATOM 366 N SER A 27 -6.271 20.141 -10.589 1.00 31.30 N ATOM 367 CA SER A 27 -6.832 18.802 -10.718 1.00 43.10 C ATOM 368 C SER A 27 -5.725 17.758 -10.844 1.00 11.43 C ATOM 369 O SER A 27 -4.634 18.050 -11.335 1.00 1.23 O ATOM 370 CB SER A 27 -7.757 18.728 -11.934 1.00 65.12 C ATOM 371 OG SER A 27 -9.079 19.108 -11.593 1.00 30.54 O ATOM 0 H SER A 27 -5.629 20.403 -11.337 1.00 31.30 H new ATOM 0 HA SER A 27 -7.408 18.589 -9.818 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.380 19.380 -12.722 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.758 17.714 -12.333 1.00 65.12 H new ATOM 0 HG SER A 27 -9.650 19.054 -12.388 1.00 30.54 H new ATOM 377 N CYS A 28 -6.015 16.541 -10.397 1.00 21.43 N ATOM 378 CA CYS A 28 -5.045 15.453 -10.457 1.00 54.41 C ATOM 379 C CYS A 28 -5.722 14.144 -10.849 1.00 72.55 C ATOM 380 O CYS A 28 -6.416 13.524 -10.042 1.00 51.42 O ATOM 381 CB CYS A 28 -4.343 15.293 -9.107 1.00 40.22 C ATOM 382 SG CYS A 28 -2.959 16.449 -8.847 1.00 54.31 S ATOM 0 H CYS A 28 -6.914 16.283 -9.989 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.304 15.701 -11.217 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.074 15.433 -8.311 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.971 14.272 -9.022 1.00 40.22 H new ATOM 387 N VAL A 29 -5.517 13.728 -12.095 1.00 54.31 N ATOM 388 CA VAL A 29 -6.105 12.491 -12.595 1.00 63.51 C ATOM 389 C VAL A 29 -5.086 11.676 -13.382 1.00 11.25 C ATOM 390 O VAL A 29 -4.176 12.229 -14.000 1.00 72.41 O ATOM 391 CB VAL A 29 -7.325 12.772 -13.493 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.038 11.476 -13.847 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.276 13.745 -12.810 1.00 25.33 C ATOM 0 H VAL A 29 -4.948 14.230 -12.777 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.428 11.920 -11.724 1.00 63.51 H new ATOM 0 HB VAL A 29 -6.976 13.230 -14.418 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.897 11.695 -14.482 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.352 10.817 -14.379 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.377 10.986 -12.934 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.132 13.932 -13.458 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.620 13.317 -11.869 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.757 14.683 -12.614 1.00 25.33 H new ATOM 403 N CYS A 30 -5.244 10.356 -13.356 1.00 53.41 N ATOM 404 CA CYS A 30 -4.337 9.463 -14.067 1.00 41.30 C ATOM 405 C CYS A 30 -4.613 9.489 -15.568 1.00 25.25 C ATOM 406 O CYS A 30 -5.720 9.182 -16.011 1.00 21.13 O ATOM 407 CB CYS A 30 -4.475 8.035 -13.537 1.00 21.42 C ATOM 408 SG CYS A 30 -3.984 7.837 -11.794 1.00 35.13 S ATOM 0 H CYS A 30 -5.992 9.882 -12.850 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.318 9.810 -13.897 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.511 7.716 -13.650 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.868 7.371 -14.152 1.00 21.42 H new ATOM 413 N ARG A 31 -3.599 9.859 -16.344 1.00 40.45 N ATOM 414 CA ARG A 31 -3.732 9.926 -17.794 1.00 64.32 C ATOM 415 C ARG A 31 -2.500 9.345 -18.481 1.00 34.10 C ATOM 416 O ARG A 31 -1.377 9.502 -18.001 1.00 65.24 O ATOM 417 CB ARG A 31 -3.945 11.373 -18.241 1.00 12.21 C ATOM 418 CG ARG A 31 -5.171 12.027 -17.626 1.00 50.23 C ATOM 419 CD ARG A 31 -6.457 11.416 -18.164 1.00 54.31 C ATOM 420 NE ARG A 31 -6.496 11.420 -19.624 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.435 10.806 -20.335 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.406 10.141 -19.724 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.403 10.855 -21.661 1.00 55.12 N ATOM 0 H ARG A 31 -2.677 10.117 -15.993 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.600 9.333 -18.082 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.063 11.958 -17.981 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.036 11.399 -19.327 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.139 11.915 -16.542 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.159 13.096 -17.837 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.551 10.392 -17.802 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.312 11.971 -17.777 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.762 11.921 -20.125 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.433 10.100 -18.705 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.126 9.671 -20.273 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.657 11.364 -22.135 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -8.124 10.383 -22.206 1.00 55.12 H new