USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 17 LYS NZ :NH3+ -173:sc= -0.441 (180deg=-0.259) USER MOD Set 1.2: A 18 GLN : amide:sc= -4.12 K(o=-4.6,f=-3!) USER MOD Set 2.1: A 8 CYS SG : rot -103:sc= -2.38! USER MOD Set 2.2: A 10 CYS SG : rot -107:sc= -0.138! USER MOD Set 2.3: A 12 SER OG : rot 97:sc= 0.00147 USER MOD Set 2.4: A 20 HIS : no HD1:sc= -1.79 K(o=-4.3,f=-3.3) USER MOD Single : A 1 LYS N :NH3+ -153:sc= -0.26 (180deg=-1.26!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.09 X(o=-0.09,f=-0.0029) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.316 -4.144 4.044 1.00 0.00 N ATOM 2 CA LYS A 1 10.781 -3.958 2.644 1.00 0.00 C ATOM 3 C LYS A 1 9.622 -4.066 1.658 1.00 0.00 C ATOM 4 O LYS A 1 9.481 -5.068 0.957 1.00 0.00 O ATOM 5 CB LYS A 1 11.838 -5.022 2.338 1.00 0.00 C ATOM 6 CG LYS A 1 12.909 -5.142 3.408 1.00 0.00 C ATOM 7 CD LYS A 1 13.737 -6.403 3.229 1.00 0.00 C ATOM 8 CE LYS A 1 14.823 -6.511 4.287 1.00 0.00 C ATOM 9 NZ LYS A 1 15.898 -7.461 3.887 1.00 0.00 N ATOM 0 H1 LYS A 1 10.955 -3.640 4.692 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.353 -3.764 4.143 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.314 -5.157 4.278 1.00 0.00 H new ATOM 0 HA LYS A 1 11.208 -2.961 2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.346 -5.987 2.219 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.313 -4.787 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.561 -4.269 3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.442 -5.149 4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.087 -7.277 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.191 -6.404 2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.256 -5.527 4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.381 -6.839 5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.618 -7.505 4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.490 -8.407 3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.338 -7.135 3.003 1.00 0.00 H new ATOM 25 N VAL A 2 8.795 -3.027 1.608 1.00 0.00 N ATOM 26 CA VAL A 2 7.649 -3.005 0.709 1.00 0.00 C ATOM 27 C VAL A 2 7.721 -1.822 -0.248 1.00 0.00 C ATOM 28 O VAL A 2 8.380 -0.820 0.035 1.00 0.00 O ATOM 29 CB VAL A 2 6.318 -2.923 1.485 1.00 0.00 C ATOM 30 CG1 VAL A 2 6.242 -1.629 2.284 1.00 0.00 C ATOM 31 CG2 VAL A 2 5.135 -3.037 0.533 1.00 0.00 C ATOM 0 H VAL A 2 8.898 -2.189 2.180 1.00 0.00 H new ATOM 0 HA VAL A 2 7.682 -3.938 0.146 1.00 0.00 H new ATOM 0 HB VAL A 2 6.276 -3.759 2.184 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.296 -1.590 2.824 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.068 -1.591 2.995 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.308 -0.778 1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.205 -2.977 1.099 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.172 -2.224 -0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.180 -3.992 0.009 1.00 0.00 H new ATOM 41 N GLY A 3 7.024 -1.937 -1.370 1.00 0.00 N ATOM 42 CA GLY A 3 7.003 -0.861 -2.336 1.00 0.00 C ATOM 43 C GLY A 3 6.021 0.219 -1.938 1.00 0.00 C ATOM 44 O GLY A 3 4.868 0.198 -2.361 1.00 0.00 O ATOM 0 H GLY A 3 6.474 -2.756 -1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.001 -0.432 -2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.735 -1.255 -3.316 1.00 0.00 H new ATOM 48 N ARG A 4 6.476 1.149 -1.099 1.00 0.00 N ATOM 49 CA ARG A 4 5.634 2.245 -0.606 1.00 0.00 C ATOM 50 C ARG A 4 4.677 2.779 -1.673 1.00 0.00 C ATOM 51 O ARG A 4 3.589 3.257 -1.352 1.00 0.00 O ATOM 52 CB ARG A 4 6.482 3.398 -0.052 1.00 0.00 C ATOM 53 CG ARG A 4 7.888 3.489 -0.622 1.00 0.00 C ATOM 54 CD ARG A 4 8.857 4.031 0.410 1.00 0.00 C ATOM 55 NE ARG A 4 10.248 3.771 0.052 1.00 0.00 N ATOM 56 CZ ARG A 4 10.934 4.495 -0.829 1.00 0.00 C ATOM 57 NH1 ARG A 4 10.362 5.522 -1.445 1.00 0.00 N ATOM 58 NH2 ARG A 4 12.198 4.192 -1.096 1.00 0.00 N ATOM 0 H ARG A 4 7.431 1.167 -0.742 1.00 0.00 H new ATOM 0 HA ARG A 4 5.034 1.822 0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.965 4.337 -0.248 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.551 3.292 1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.216 2.503 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.887 4.135 -1.500 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.706 5.105 0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.643 3.580 1.379 1.00 0.00 H new ATOM 0 HE ARG A 4 10.722 2.989 0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.391 5.761 -1.244 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.894 6.073 -2.119 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.644 3.404 -0.626 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.724 4.747 -1.771 1.00 0.00 H new ATOM 72 N ASN A 5 5.077 2.694 -2.938 1.00 0.00 N ATOM 73 CA ASN A 5 4.238 3.170 -4.034 1.00 0.00 C ATOM 74 C ASN A 5 3.004 2.280 -4.229 1.00 0.00 C ATOM 75 O ASN A 5 2.179 2.538 -5.106 1.00 0.00 O ATOM 76 CB ASN A 5 5.046 3.226 -5.332 1.00 0.00 C ATOM 77 CG ASN A 5 4.560 4.314 -6.269 1.00 0.00 C ATOM 78 OD1 ASN A 5 4.155 4.042 -7.398 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.600 5.557 -5.802 1.00 0.00 N ATOM 0 H ASN A 5 5.972 2.302 -3.229 1.00 0.00 H new ATOM 0 HA ASN A 5 3.894 4.172 -3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.096 3.396 -5.096 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.985 2.262 -5.837 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.287 6.332 -6.387 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.944 5.737 -4.859 1.00 0.00 H new ATOM 86 N ASP A 6 2.883 1.236 -3.411 1.00 0.00 N ATOM 87 CA ASP A 6 1.757 0.315 -3.494 1.00 0.00 C ATOM 88 C ASP A 6 0.830 0.498 -2.294 1.00 0.00 C ATOM 89 O ASP A 6 1.288 0.782 -1.187 1.00 0.00 O ATOM 90 CB ASP A 6 2.267 -1.130 -3.550 1.00 0.00 C ATOM 91 CG ASP A 6 1.152 -2.156 -3.463 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.712 -2.460 -2.335 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.719 -2.653 -4.524 1.00 0.00 O ATOM 0 H ASP A 6 3.557 1.008 -2.680 1.00 0.00 H new ATOM 0 HA ASP A 6 1.195 0.530 -4.403 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.819 -1.279 -4.478 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.969 -1.294 -2.732 1.00 0.00 H new ATOM 98 N PRO A 7 -0.487 0.331 -2.495 1.00 0.00 N ATOM 99 CA PRO A 7 -1.477 0.472 -1.427 1.00 0.00 C ATOM 100 C PRO A 7 -1.041 -0.219 -0.138 1.00 0.00 C ATOM 101 O PRO A 7 -0.745 -1.414 -0.132 1.00 0.00 O ATOM 102 CB PRO A 7 -2.738 -0.199 -2.002 1.00 0.00 C ATOM 103 CG PRO A 7 -2.333 -0.782 -3.321 1.00 0.00 C ATOM 104 CD PRO A 7 -1.125 -0.011 -3.769 1.00 0.00 C ATOM 0 HA PRO A 7 -1.629 1.516 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.108 -0.974 -1.330 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.543 0.526 -2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.103 -1.843 -3.223 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.140 -0.697 -4.048 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.472 -0.610 -4.404 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.397 0.877 -4.340 1.00 0.00 H new ATOM 112 N CYS A 8 -1.001 0.548 0.950 1.00 0.00 N ATOM 113 CA CYS A 8 -0.598 0.031 2.259 1.00 0.00 C ATOM 114 C CYS A 8 -1.191 -1.355 2.520 1.00 0.00 C ATOM 115 O CYS A 8 -2.367 -1.596 2.248 1.00 0.00 O ATOM 116 CB CYS A 8 -1.039 1.001 3.359 1.00 0.00 C ATOM 117 SG CYS A 8 -0.425 0.584 5.007 1.00 0.00 S ATOM 0 H CYS A 8 -1.245 1.538 0.951 1.00 0.00 H new ATOM 0 HA CYS A 8 0.488 -0.061 2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.700 2.004 3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.128 1.030 3.386 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.379 0.037 5.700 1.00 0.00 H new ATOM 123 N PRO A 9 -0.381 -2.289 3.054 1.00 0.00 N ATOM 124 CA PRO A 9 -0.834 -3.654 3.346 1.00 0.00 C ATOM 125 C PRO A 9 -2.005 -3.686 4.326 1.00 0.00 C ATOM 126 O PRO A 9 -2.715 -4.688 4.422 1.00 0.00 O ATOM 127 CB PRO A 9 0.398 -4.328 3.964 1.00 0.00 C ATOM 128 CG PRO A 9 1.289 -3.208 4.383 1.00 0.00 C ATOM 129 CD PRO A 9 1.034 -2.095 3.410 1.00 0.00 C ATOM 0 HA PRO A 9 -1.200 -4.153 2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.121 -4.950 4.815 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.895 -4.977 3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.068 -2.894 5.403 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.335 -3.513 4.363 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.207 -1.117 3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.684 -2.164 2.537 1.00 0.00 H new ATOM 137 N CYS A 10 -2.202 -2.591 5.053 1.00 0.00 N ATOM 138 CA CYS A 10 -3.288 -2.504 6.025 1.00 0.00 C ATOM 139 C CYS A 10 -4.639 -2.751 5.358 1.00 0.00 C ATOM 140 O CYS A 10 -5.532 -3.359 5.949 1.00 0.00 O ATOM 141 CB CYS A 10 -3.284 -1.135 6.709 1.00 0.00 C ATOM 142 SG CYS A 10 -3.702 0.243 5.615 1.00 0.00 S ATOM 0 H CYS A 10 -1.625 -1.752 4.988 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.129 -3.277 6.777 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.992 -1.154 7.538 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.297 -0.958 7.137 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.630 0.931 5.355 1.00 0.00 H new ATOM 148 N GLY A 11 -4.781 -2.276 4.126 1.00 0.00 N ATOM 149 CA GLY A 11 -6.025 -2.456 3.399 1.00 0.00 C ATOM 150 C GLY A 11 -6.971 -1.282 3.568 1.00 0.00 C ATOM 151 O GLY A 11 -8.187 -1.460 3.628 1.00 0.00 O ATOM 0 H GLY A 11 -4.057 -1.769 3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.807 -2.593 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.515 -3.366 3.744 1.00 0.00 H new ATOM 155 N SER A 12 -6.410 -0.080 3.643 1.00 0.00 N ATOM 156 CA SER A 12 -7.211 1.128 3.805 1.00 0.00 C ATOM 157 C SER A 12 -7.599 1.711 2.450 1.00 0.00 C ATOM 158 O SER A 12 -8.750 1.606 2.024 1.00 0.00 O ATOM 159 CB SER A 12 -6.441 2.172 4.619 1.00 0.00 C ATOM 160 OG SER A 12 -6.733 2.057 6.001 1.00 0.00 O ATOM 0 H SER A 12 -5.404 0.084 3.594 1.00 0.00 H new ATOM 0 HA SER A 12 -8.122 0.859 4.339 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.370 2.046 4.458 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.700 3.172 4.271 1.00 0.00 H new ATOM 0 HG SER A 12 -6.037 1.525 6.439 1.00 0.00 H new ATOM 166 N GLY A 13 -6.631 2.324 1.777 1.00 0.00 N ATOM 167 CA GLY A 13 -6.890 2.914 0.476 1.00 0.00 C ATOM 168 C GLY A 13 -5.673 3.619 -0.092 1.00 0.00 C ATOM 169 O GLY A 13 -5.408 3.543 -1.292 1.00 0.00 O ATOM 0 H GLY A 13 -5.672 2.423 2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.211 2.135 -0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.712 3.625 0.560 1.00 0.00 H new ATOM 173 N LYS A 14 -4.933 4.304 0.773 1.00 0.00 N ATOM 174 CA LYS A 14 -3.735 5.024 0.352 1.00 0.00 C ATOM 175 C LYS A 14 -2.554 4.072 0.207 1.00 0.00 C ATOM 176 O LYS A 14 -2.720 2.852 0.235 1.00 0.00 O ATOM 177 CB LYS A 14 -3.395 6.122 1.362 1.00 0.00 C ATOM 178 CG LYS A 14 -4.604 6.917 1.828 1.00 0.00 C ATOM 179 CD LYS A 14 -4.209 8.010 2.808 1.00 0.00 C ATOM 180 CE LYS A 14 -5.276 8.216 3.871 1.00 0.00 C ATOM 181 NZ LYS A 14 -5.233 9.591 4.442 1.00 0.00 N ATOM 0 H LYS A 14 -5.141 4.376 1.769 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.936 5.479 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.912 5.670 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.673 6.805 0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.102 7.362 0.967 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.322 6.246 2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.264 7.749 3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.046 8.943 2.268 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.260 8.033 3.438 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.139 7.487 4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.976 9.691 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.303 9.757 4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.390 10.286 3.685 1.00 0.00 H new ATOM 195 N LYS A 15 -1.360 4.636 0.059 1.00 0.00 N ATOM 196 CA LYS A 15 -0.149 3.833 -0.080 1.00 0.00 C ATOM 197 C LYS A 15 0.667 3.873 1.208 1.00 0.00 C ATOM 198 O LYS A 15 0.342 4.611 2.137 1.00 0.00 O ATOM 199 CB LYS A 15 0.713 4.306 -1.264 1.00 0.00 C ATOM 200 CG LYS A 15 0.233 5.585 -1.933 1.00 0.00 C ATOM 201 CD LYS A 15 -0.832 5.302 -2.982 1.00 0.00 C ATOM 202 CE LYS A 15 -2.225 5.629 -2.469 1.00 0.00 C ATOM 203 NZ LYS A 15 -3.050 6.316 -3.500 1.00 0.00 N ATOM 0 H LYS A 15 -1.204 5.644 0.032 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.457 2.806 -0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.734 4.457 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.746 3.513 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.169 6.262 -1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.078 6.092 -2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.626 5.889 -3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.788 4.252 -3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.723 4.710 -2.159 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.147 6.263 -1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.992 6.521 -3.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.589 7.206 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.147 5.701 -4.333 1.00 0.00 H new ATOM 217 N TYR A 16 1.723 3.070 1.257 1.00 0.00 N ATOM 218 CA TYR A 16 2.585 3.007 2.433 1.00 0.00 C ATOM 219 C TYR A 16 3.111 4.389 2.810 1.00 0.00 C ATOM 220 O TYR A 16 2.765 4.930 3.860 1.00 0.00 O ATOM 221 CB TYR A 16 3.752 2.056 2.172 1.00 0.00 C ATOM 222 CG TYR A 16 4.110 1.180 3.349 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.125 0.630 4.159 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.438 0.909 3.651 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.453 -0.167 5.238 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.775 0.111 4.729 1.00 0.00 C ATOM 227 CZ TYR A 16 4.779 -0.423 5.519 1.00 0.00 C ATOM 228 OH TYR A 16 5.109 -1.217 6.594 1.00 0.00 O ATOM 0 H TYR A 16 2.004 2.452 0.495 1.00 0.00 H new ATOM 0 HA TYR A 16 1.992 2.633 3.268 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.505 1.420 1.322 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.627 2.641 1.889 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.086 0.829 3.942 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.220 1.328 3.035 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.676 -0.588 5.859 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.812 -0.093 4.951 1.00 0.00 H new ATOM 0 HH TYR A 16 6.084 -1.299 6.653 1.00 0.00 H new ATOM 238 N LYS A 17 3.953 4.955 1.950 1.00 0.00 N ATOM 239 CA LYS A 17 4.531 6.273 2.197 1.00 0.00 C ATOM 240 C LYS A 17 3.442 7.317 2.440 1.00 0.00 C ATOM 241 O LYS A 17 3.667 8.311 3.131 1.00 0.00 O ATOM 242 CB LYS A 17 5.402 6.698 1.014 1.00 0.00 C ATOM 243 CG LYS A 17 4.634 6.825 -0.291 1.00 0.00 C ATOM 244 CD LYS A 17 5.025 8.084 -1.051 1.00 0.00 C ATOM 245 CE LYS A 17 4.380 8.129 -2.428 1.00 0.00 C ATOM 246 NZ LYS A 17 3.693 9.426 -2.678 1.00 0.00 N ATOM 0 H LYS A 17 4.250 4.522 1.076 1.00 0.00 H new ATOM 0 HA LYS A 17 5.147 6.206 3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.872 7.654 1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.204 5.972 0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.825 5.950 -0.913 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.564 6.842 -0.084 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.726 8.963 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.109 8.125 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.142 7.969 -3.191 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.662 7.314 -2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.168 9.374 -3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.032 9.624 -1.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.399 10.188 -2.735 1.00 0.00 H new ATOM 260 N GLN A 18 2.266 7.085 1.868 1.00 0.00 N ATOM 261 CA GLN A 18 1.144 8.006 2.021 1.00 0.00 C ATOM 262 C GLN A 18 0.220 7.579 3.156 1.00 0.00 C ATOM 263 O GLN A 18 -0.873 8.125 3.310 1.00 0.00 O ATOM 264 CB GLN A 18 0.340 8.074 0.726 1.00 0.00 C ATOM 265 CG GLN A 18 1.200 8.198 -0.521 1.00 0.00 C ATOM 266 CD GLN A 18 0.405 8.627 -1.738 1.00 0.00 C ATOM 267 OE1 GLN A 18 -0.673 9.209 -1.615 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.933 8.341 -2.922 1.00 0.00 N ATOM 0 H GLN A 18 2.064 6.267 1.294 1.00 0.00 H new ATOM 0 HA GLN A 18 1.556 8.987 2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.276 7.179 0.644 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.339 8.925 0.775 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.996 8.920 -0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.679 7.240 -0.724 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.829 7.857 -2.977 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.442 8.605 -3.776 1.00 0.00 H new ATOM 277 N CYS A 19 0.645 6.596 3.939 1.00 0.00 N ATOM 278 CA CYS A 19 -0.173 6.108 5.037 1.00 0.00 C ATOM 279 C CYS A 19 0.695 5.574 6.173 1.00 0.00 C ATOM 280 O CYS A 19 0.795 6.196 7.230 1.00 0.00 O ATOM 281 CB CYS A 19 -1.121 5.024 4.525 1.00 0.00 C ATOM 282 SG CYS A 19 -2.689 4.930 5.420 1.00 0.00 S ATOM 0 H CYS A 19 1.544 6.125 3.834 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.759 6.937 5.434 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.328 5.206 3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.620 4.058 4.590 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.423 3.985 4.912 1.00 0.00 H new ATOM 288 N HIS A 20 1.329 4.429 5.947 1.00 0.00 N ATOM 289 CA HIS A 20 2.194 3.832 6.956 1.00 0.00 C ATOM 290 C HIS A 20 3.648 4.219 6.708 1.00 0.00 C ATOM 291 O HIS A 20 4.147 5.178 7.294 1.00 0.00 O ATOM 292 CB HIS A 20 2.039 2.309 6.961 1.00 0.00 C ATOM 293 CG HIS A 20 0.796 1.837 7.651 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.730 0.654 8.357 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.434 2.396 7.740 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.488 0.505 8.848 1.00 0.00 C ATOM 297 NE2 HIS A 20 -1.212 1.549 8.489 1.00 0.00 N ATOM 0 H HIS A 20 1.261 3.898 5.079 1.00 0.00 H new ATOM 0 HA HIS A 20 1.897 4.212 7.934 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.033 1.949 5.932 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.907 1.865 7.449 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.745 3.333 7.303 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.832 -0.329 9.442 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.191 1.701 8.729 1.00 0.00 H new ATOM 306 N GLY A 21 4.318 3.476 5.826 1.00 0.00 N ATOM 307 CA GLY A 21 5.706 3.760 5.503 1.00 0.00 C ATOM 308 C GLY A 21 6.583 3.904 6.732 1.00 0.00 C ATOM 309 O GLY A 21 7.236 2.951 7.155 1.00 0.00 O ATOM 0 H GLY A 21 3.920 2.679 5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.098 2.960 4.875 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.757 4.678 4.918 1.00 0.00 H new ATOM 313 N ARG A 22 6.594 5.103 7.301 1.00 0.00 N ATOM 314 CA ARG A 22 7.394 5.380 8.488 1.00 0.00 C ATOM 315 C ARG A 22 6.502 5.600 9.706 1.00 0.00 C ATOM 316 O ARG A 22 7.046 5.703 10.826 1.00 0.00 O ATOM 317 CB ARG A 22 8.275 6.610 8.258 1.00 0.00 C ATOM 318 CG ARG A 22 9.507 6.325 7.415 1.00 0.00 C ATOM 319 CD ARG A 22 10.147 7.609 6.912 1.00 0.00 C ATOM 320 NE ARG A 22 11.535 7.405 6.505 1.00 0.00 N ATOM 321 CZ ARG A 22 12.331 8.378 6.067 1.00 0.00 C ATOM 322 NH1 ARG A 22 11.880 9.624 5.978 1.00 0.00 N ATOM 323 NH2 ARG A 22 13.581 8.105 5.718 1.00 0.00 N ATOM 324 OXT ARG A 22 5.268 5.666 9.530 1.00 0.00 O ATOM 0 H ARG A 22 6.057 5.900 6.959 1.00 0.00 H new ATOM 0 HA ARG A 22 8.030 4.515 8.677 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.683 7.385 7.771 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.589 7.008 9.223 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.231 5.763 8.005 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.232 5.698 6.567 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.574 7.993 6.068 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.106 8.366 7.696 1.00 0.00 H new ATOM 0 HE ARG A 22 11.917 6.461 6.560 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.920 9.839 6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.494 10.366 5.642 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.932 7.150 5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.191 8.850 5.382 1.00 0.00 H new TER 338 ARG A 22