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 8 CYS SG : rot -94:sc= -1.85 USER MOD Set 1.2: A 10 CYS SG : rot -100:sc= 0.823 USER MOD Set 1.3: A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -127:sc= 0.0645 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.412 X(o=0.41,f=-0.017) USER MOD Single : A 12 SER OG : rot 180:sc= 0 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.09 K(o=-1.1,f=-2.4!) USER MOD Single : A 20 HIS : no HE2:sc= -1.82 K(o=-1.8,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.374 -4.037 1.985 1.00 0.00 N ATOM 2 CA LYS A 1 11.155 -3.306 2.419 1.00 0.00 C ATOM 3 C LYS A 1 10.027 -3.464 1.403 1.00 0.00 C ATOM 4 O LYS A 1 10.157 -4.202 0.427 1.00 0.00 O ATOM 5 CB LYS A 1 11.509 -1.827 2.589 1.00 0.00 C ATOM 6 CG LYS A 1 12.050 -1.487 3.969 1.00 0.00 C ATOM 7 CD LYS A 1 12.935 -0.251 3.930 1.00 0.00 C ATOM 8 CE LYS A 1 12.112 1.016 3.764 1.00 0.00 C ATOM 9 NZ LYS A 1 12.782 2.197 4.379 1.00 0.00 N ATOM 0 H1 LYS A 1 12.689 -4.670 2.748 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.158 -4.598 1.137 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.128 -3.355 1.767 1.00 0.00 H new ATOM 0 HA LYS A 1 10.806 -3.721 3.365 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.250 -1.550 1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.621 -1.225 2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.220 -1.320 4.656 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.619 -2.332 4.356 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.518 -0.190 4.849 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.645 -0.336 3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.945 1.204 2.703 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.132 0.875 4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.190 3.041 4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.919 2.028 5.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.706 2.347 3.926 1.00 0.00 H new ATOM 25 N VAL A 2 8.921 -2.768 1.643 1.00 0.00 N ATOM 26 CA VAL A 2 7.769 -2.832 0.752 1.00 0.00 C ATOM 27 C VAL A 2 7.752 -1.655 -0.215 1.00 0.00 C ATOM 28 O VAL A 2 8.130 -0.540 0.144 1.00 0.00 O ATOM 29 CB VAL A 2 6.443 -2.836 1.540 1.00 0.00 C ATOM 30 CG1 VAL A 2 6.280 -1.539 2.322 1.00 0.00 C ATOM 31 CG2 VAL A 2 5.263 -3.048 0.601 1.00 0.00 C ATOM 0 H VAL A 2 8.798 -2.153 2.447 1.00 0.00 H new ATOM 0 HA VAL A 2 7.861 -3.764 0.194 1.00 0.00 H new ATOM 0 HB VAL A 2 6.469 -3.663 2.250 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.339 -1.561 2.871 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.107 -1.431 3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.277 -0.696 1.631 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.336 -3.048 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.234 -2.244 -0.134 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.372 -4.004 0.089 1.00 0.00 H new ATOM 41 N GLY A 3 7.286 -1.904 -1.432 1.00 0.00 N ATOM 42 CA GLY A 3 7.203 -0.845 -2.414 1.00 0.00 C ATOM 43 C GLY A 3 6.126 0.153 -2.049 1.00 0.00 C ATOM 44 O GLY A 3 5.021 0.098 -2.581 1.00 0.00 O ATOM 0 H GLY A 3 6.966 -2.817 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.164 -0.337 -2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.992 -1.270 -3.395 1.00 0.00 H new ATOM 48 N ARG A 4 6.451 1.048 -1.114 1.00 0.00 N ATOM 49 CA ARG A 4 5.513 2.067 -0.628 1.00 0.00 C ATOM 50 C ARG A 4 4.547 2.551 -1.713 1.00 0.00 C ATOM 51 O ARG A 4 3.391 2.860 -1.428 1.00 0.00 O ATOM 52 CB ARG A 4 6.261 3.262 -0.028 1.00 0.00 C ATOM 53 CG ARG A 4 7.644 3.504 -0.615 1.00 0.00 C ATOM 54 CD ARG A 4 8.622 3.963 0.453 1.00 0.00 C ATOM 55 NE ARG A 4 8.807 5.412 0.439 1.00 0.00 N ATOM 56 CZ ARG A 4 9.301 6.107 1.461 1.00 0.00 C ATOM 57 NH1 ARG A 4 9.660 5.490 2.581 1.00 0.00 N ATOM 58 NH2 ARG A 4 9.436 7.422 1.365 1.00 0.00 N ATOM 0 H ARG A 4 7.369 1.089 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 4 4.918 1.586 0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.659 4.159 -0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.359 3.110 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.011 2.588 -1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.581 4.256 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.260 3.653 1.433 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.583 3.473 0.299 1.00 0.00 H new ATOM 0 HE ARG A 4 8.542 5.921 -0.404 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.558 4.478 2.661 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.038 6.028 3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.161 7.902 0.508 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.815 7.954 2.148 1.00 0.00 H new ATOM 72 N ASN A 5 5.021 2.612 -2.954 1.00 0.00 N ATOM 73 CA ASN A 5 4.185 3.056 -4.068 1.00 0.00 C ATOM 74 C ASN A 5 2.909 2.214 -4.182 1.00 0.00 C ATOM 75 O ASN A 5 1.955 2.610 -4.852 1.00 0.00 O ATOM 76 CB ASN A 5 4.972 2.985 -5.378 1.00 0.00 C ATOM 77 CG ASN A 5 4.521 4.030 -6.380 1.00 0.00 C ATOM 78 OD1 ASN A 5 5.254 4.970 -6.686 1.00 0.00 O ATOM 79 ND2 ASN A 5 3.308 3.871 -6.896 1.00 0.00 N ATOM 0 H ASN A 5 5.975 2.361 -3.214 1.00 0.00 H new ATOM 0 HA ASN A 5 3.894 4.088 -3.874 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.033 3.120 -5.169 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.857 1.993 -5.815 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.950 4.543 -7.575 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.734 3.077 -6.614 1.00 0.00 H new ATOM 86 N ASP A 6 2.898 1.055 -3.527 1.00 0.00 N ATOM 87 CA ASP A 6 1.747 0.163 -3.554 1.00 0.00 C ATOM 88 C ASP A 6 0.809 0.458 -2.386 1.00 0.00 C ATOM 89 O ASP A 6 1.258 0.802 -1.293 1.00 0.00 O ATOM 90 CB ASP A 6 2.217 -1.295 -3.497 1.00 0.00 C ATOM 91 CG ASP A 6 1.073 -2.282 -3.352 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.611 -2.492 -2.210 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.640 -2.843 -4.380 1.00 0.00 O ATOM 0 H ASP A 6 3.680 0.712 -2.969 1.00 0.00 H new ATOM 0 HA ASP A 6 1.201 0.328 -4.483 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.776 -1.526 -4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.903 -1.417 -2.659 1.00 0.00 H new ATOM 98 N PRO A 7 -0.510 0.321 -2.600 1.00 0.00 N ATOM 99 CA PRO A 7 -1.510 0.567 -1.560 1.00 0.00 C ATOM 100 C PRO A 7 -1.159 -0.128 -0.248 1.00 0.00 C ATOM 101 O PRO A 7 -1.075 -1.355 -0.189 1.00 0.00 O ATOM 102 CB PRO A 7 -2.808 -0.014 -2.149 1.00 0.00 C ATOM 103 CG PRO A 7 -2.403 -0.741 -3.392 1.00 0.00 C ATOM 104 CD PRO A 7 -1.136 -0.089 -3.861 1.00 0.00 C ATOM 0 HA PRO A 7 -1.584 1.626 -1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.291 -0.688 -1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.523 0.777 -2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.244 -1.800 -3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.180 -0.675 -4.153 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.507 -0.780 -4.422 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.334 0.762 -4.512 1.00 0.00 H new ATOM 112 N CYS A 8 -0.950 0.673 0.798 1.00 0.00 N ATOM 113 CA CYS A 8 -0.599 0.161 2.127 1.00 0.00 C ATOM 114 C CYS A 8 -1.275 -1.182 2.416 1.00 0.00 C ATOM 115 O CYS A 8 -2.466 -1.354 2.156 1.00 0.00 O ATOM 116 CB CYS A 8 -0.992 1.180 3.200 1.00 0.00 C ATOM 117 SG CYS A 8 -0.394 0.780 4.858 1.00 0.00 S ATOM 0 H CYS A 8 -1.018 1.690 0.750 1.00 0.00 H new ATOM 0 HA CYS A 8 0.479 0.003 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.607 2.159 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.079 1.261 3.228 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.311 0.122 5.503 1.00 0.00 H new ATOM 123 N PRO A 9 -0.518 -2.157 2.954 1.00 0.00 N ATOM 124 CA PRO A 9 -1.049 -3.490 3.269 1.00 0.00 C ATOM 125 C PRO A 9 -2.170 -3.451 4.306 1.00 0.00 C ATOM 126 O PRO A 9 -2.917 -4.418 4.456 1.00 0.00 O ATOM 127 CB PRO A 9 0.166 -4.244 3.825 1.00 0.00 C ATOM 128 CG PRO A 9 1.122 -3.182 4.245 1.00 0.00 C ATOM 129 CD PRO A 9 0.912 -2.044 3.291 1.00 0.00 C ATOM 0 HA PRO A 9 -1.494 -3.959 2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.114 -4.877 4.667 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.606 -4.894 3.069 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.934 -2.871 5.273 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.150 -3.542 4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.144 -1.083 3.751 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.544 -2.136 2.408 1.00 0.00 H new ATOM 137 N CYS A 10 -2.284 -2.337 5.022 1.00 0.00 N ATOM 138 CA CYS A 10 -3.319 -2.190 6.041 1.00 0.00 C ATOM 139 C CYS A 10 -4.711 -2.401 5.447 1.00 0.00 C ATOM 140 O CYS A 10 -5.647 -2.774 6.155 1.00 0.00 O ATOM 141 CB CYS A 10 -3.231 -0.811 6.701 1.00 0.00 C ATOM 142 SG CYS A 10 -3.646 0.567 5.606 1.00 0.00 S ATOM 0 H CYS A 10 -1.675 -1.525 4.917 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.152 -2.955 6.799 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.900 -0.790 7.562 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.219 -0.667 7.080 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.553 1.122 5.173 1.00 0.00 H new ATOM 148 N GLY A 11 -4.840 -2.164 4.145 1.00 0.00 N ATOM 149 CA GLY A 11 -6.121 -2.338 3.483 1.00 0.00 C ATOM 150 C GLY A 11 -7.009 -1.115 3.597 1.00 0.00 C ATOM 151 O GLY A 11 -8.234 -1.227 3.586 1.00 0.00 O ATOM 0 H GLY A 11 -4.082 -1.855 3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.953 -2.563 2.430 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.635 -3.197 3.915 1.00 0.00 H new ATOM 155 N SER A 12 -6.389 0.055 3.708 1.00 0.00 N ATOM 156 CA SER A 12 -7.131 1.305 3.824 1.00 0.00 C ATOM 157 C SER A 12 -7.398 1.910 2.450 1.00 0.00 C ATOM 158 O SER A 12 -8.514 2.334 2.153 1.00 0.00 O ATOM 159 CB SER A 12 -6.358 2.301 4.691 1.00 0.00 C ATOM 160 OG SER A 12 -7.120 3.474 4.923 1.00 0.00 O ATOM 0 H SER A 12 -5.375 0.164 3.720 1.00 0.00 H new ATOM 0 HA SER A 12 -8.089 1.087 4.297 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.101 1.836 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.420 2.564 4.201 1.00 0.00 H new ATOM 0 HG SER A 12 -6.605 4.094 5.481 1.00 0.00 H new ATOM 166 N GLY A 13 -6.363 1.946 1.617 1.00 0.00 N ATOM 167 CA GLY A 13 -6.502 2.502 0.285 1.00 0.00 C ATOM 168 C GLY A 13 -5.342 3.403 -0.091 1.00 0.00 C ATOM 169 O GLY A 13 -5.026 3.560 -1.270 1.00 0.00 O ATOM 0 H GLY A 13 -5.430 1.600 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.577 1.690 -0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.432 3.068 0.226 1.00 0.00 H new ATOM 173 N LYS A 14 -4.707 3.996 0.915 1.00 0.00 N ATOM 174 CA LYS A 14 -3.576 4.887 0.687 1.00 0.00 C ATOM 175 C LYS A 14 -2.268 4.103 0.640 1.00 0.00 C ATOM 176 O LYS A 14 -2.097 3.118 1.358 1.00 0.00 O ATOM 177 CB LYS A 14 -3.507 5.951 1.785 1.00 0.00 C ATOM 178 CG LYS A 14 -4.075 7.297 1.364 1.00 0.00 C ATOM 179 CD LYS A 14 -4.274 8.216 2.558 1.00 0.00 C ATOM 180 CE LYS A 14 -4.036 9.670 2.186 1.00 0.00 C ATOM 181 NZ LYS A 14 -5.312 10.397 1.938 1.00 0.00 N ATOM 0 H LYS A 14 -4.957 3.875 1.896 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.720 5.378 -0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.050 5.594 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.468 6.083 2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.402 7.769 0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.028 7.148 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.287 8.099 2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.592 7.928 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.487 10.164 2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.411 9.719 1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.106 11.385 1.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.825 9.941 1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.898 10.373 2.797 1.00 0.00 H new ATOM 195 N LYS A 15 -1.347 4.548 -0.207 1.00 0.00 N ATOM 196 CA LYS A 15 -0.053 3.890 -0.343 1.00 0.00 C ATOM 197 C LYS A 15 0.720 3.945 0.970 1.00 0.00 C ATOM 198 O LYS A 15 0.457 4.793 1.822 1.00 0.00 O ATOM 199 CB LYS A 15 0.763 4.545 -1.459 1.00 0.00 C ATOM 200 CG LYS A 15 0.483 3.967 -2.837 1.00 0.00 C ATOM 201 CD LYS A 15 -0.973 4.154 -3.234 1.00 0.00 C ATOM 202 CE LYS A 15 -1.293 5.614 -3.508 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.292 5.769 -4.601 1.00 0.00 N ATOM 0 H LYS A 15 -1.472 5.361 -0.810 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.228 2.845 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.551 5.614 -1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.824 4.433 -1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.127 4.449 -3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.730 2.905 -2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.188 3.560 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.619 3.782 -2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.675 6.078 -2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.378 6.142 -3.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.482 6.780 -4.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.918 5.349 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.175 5.287 -4.336 1.00 0.00 H new ATOM 217 N TYR A 16 1.676 3.032 1.129 1.00 0.00 N ATOM 218 CA TYR A 16 2.493 2.971 2.339 1.00 0.00 C ATOM 219 C TYR A 16 2.997 4.358 2.738 1.00 0.00 C ATOM 220 O TYR A 16 2.688 4.854 3.822 1.00 0.00 O ATOM 221 CB TYR A 16 3.678 2.033 2.115 1.00 0.00 C ATOM 222 CG TYR A 16 4.076 1.233 3.334 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.118 0.625 4.134 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.413 1.082 3.679 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.482 -0.109 5.247 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.785 0.348 4.789 1.00 0.00 C ATOM 227 CZ TYR A 16 4.816 -0.245 5.570 1.00 0.00 C ATOM 228 OH TYR A 16 5.182 -0.976 6.677 1.00 0.00 O ATOM 0 H TYR A 16 1.904 2.322 0.433 1.00 0.00 H new ATOM 0 HA TYR A 16 1.872 2.590 3.150 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.433 1.344 1.306 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.535 2.621 1.785 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.073 0.727 3.883 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.174 1.546 3.070 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.725 -0.574 5.861 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.829 0.239 5.043 1.00 0.00 H new ATOM 0 HH TYR A 16 6.158 -0.974 6.762 1.00 0.00 H new ATOM 238 N LYS A 17 3.773 4.976 1.854 1.00 0.00 N ATOM 239 CA LYS A 17 4.326 6.303 2.108 1.00 0.00 C ATOM 240 C LYS A 17 3.227 7.313 2.438 1.00 0.00 C ATOM 241 O LYS A 17 3.486 8.338 3.069 1.00 0.00 O ATOM 242 CB LYS A 17 5.125 6.782 0.892 1.00 0.00 C ATOM 243 CG LYS A 17 4.260 7.133 -0.309 1.00 0.00 C ATOM 244 CD LYS A 17 4.772 6.476 -1.582 1.00 0.00 C ATOM 245 CE LYS A 17 6.171 6.954 -1.931 1.00 0.00 C ATOM 246 NZ LYS A 17 6.664 6.352 -3.201 1.00 0.00 N ATOM 0 H LYS A 17 4.034 4.578 0.952 1.00 0.00 H new ATOM 0 HA LYS A 17 4.987 6.229 2.971 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.710 7.657 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.832 6.004 0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.234 6.816 -0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.241 8.215 -0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.777 5.393 -1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.094 6.699 -2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.172 8.040 -2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.854 6.700 -1.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.622 6.704 -3.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.688 5.316 -3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.027 6.615 -3.980 1.00 0.00 H new ATOM 260 N GLN A 18 2.005 7.023 2.004 1.00 0.00 N ATOM 261 CA GLN A 18 0.875 7.914 2.248 1.00 0.00 C ATOM 262 C GLN A 18 0.041 7.457 3.438 1.00 0.00 C ATOM 263 O GLN A 18 -1.048 7.981 3.675 1.00 0.00 O ATOM 264 CB GLN A 18 -0.018 7.978 1.012 1.00 0.00 C ATOM 265 CG GLN A 18 0.751 8.152 -0.288 1.00 0.00 C ATOM 266 CD GLN A 18 -0.132 8.613 -1.431 1.00 0.00 C ATOM 267 OE1 GLN A 18 -1.189 8.036 -1.685 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.298 9.658 -2.127 1.00 0.00 N ATOM 0 H GLN A 18 1.771 6.179 1.482 1.00 0.00 H new ATOM 0 HA GLN A 18 1.282 8.900 2.470 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.610 7.065 0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.719 8.805 1.123 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.552 8.876 -0.138 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.222 7.206 -0.556 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.181 10.106 -1.881 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.254 10.013 -2.907 1.00 0.00 H new ATOM 277 N CYS A 19 0.533 6.470 4.177 1.00 0.00 N ATOM 278 CA CYS A 19 -0.205 5.958 5.321 1.00 0.00 C ATOM 279 C CYS A 19 0.733 5.424 6.402 1.00 0.00 C ATOM 280 O CYS A 19 0.844 6.007 7.480 1.00 0.00 O ATOM 281 CB CYS A 19 -1.166 4.865 4.858 1.00 0.00 C ATOM 282 SG CYS A 19 -2.669 4.732 5.855 1.00 0.00 S ATOM 0 H CYS A 19 1.429 6.014 4.006 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.772 6.779 5.761 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.446 5.057 3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.646 3.907 4.875 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.420 3.781 5.384 1.00 0.00 H new ATOM 288 N HIS A 20 1.400 4.313 6.113 1.00 0.00 N ATOM 289 CA HIS A 20 2.320 3.707 7.070 1.00 0.00 C ATOM 290 C HIS A 20 3.747 4.200 6.851 1.00 0.00 C ATOM 291 O HIS A 20 4.365 4.761 7.755 1.00 0.00 O ATOM 292 CB HIS A 20 2.272 2.182 6.962 1.00 0.00 C ATOM 293 CG HIS A 20 1.254 1.552 7.859 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.729 0.295 7.639 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.664 2.012 8.986 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.141 0.010 8.592 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.198 1.036 9.422 1.00 0.00 N ATOM 0 H HIS A 20 1.322 3.814 5.227 1.00 0.00 H new ATOM 0 HA HIS A 20 2.005 4.004 8.070 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.056 1.905 5.930 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.255 1.778 7.201 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.974 -0.319 6.862 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.838 2.969 9.456 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.708 -0.905 8.678 1.00 0.00 H new ATOM 306 N GLY A 21 4.267 3.985 5.645 1.00 0.00 N ATOM 307 CA GLY A 21 5.619 4.412 5.328 1.00 0.00 C ATOM 308 C GLY A 21 5.882 5.858 5.705 1.00 0.00 C ATOM 309 O GLY A 21 7.024 6.241 5.963 1.00 0.00 O ATOM 0 H GLY A 21 3.775 3.522 4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.329 3.770 5.849 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.795 4.282 4.260 1.00 0.00 H new ATOM 313 N ARG A 22 4.825 6.664 5.738 1.00 0.00 N ATOM 314 CA ARG A 22 4.950 8.073 6.086 1.00 0.00 C ATOM 315 C ARG A 22 5.423 8.238 7.527 1.00 0.00 C ATOM 316 O ARG A 22 5.066 7.385 8.367 1.00 0.00 O ATOM 317 CB ARG A 22 3.613 8.791 5.891 1.00 0.00 C ATOM 318 CG ARG A 22 3.751 10.175 5.276 1.00 0.00 C ATOM 319 CD ARG A 22 2.403 10.867 5.155 1.00 0.00 C ATOM 320 NE ARG A 22 2.537 12.249 4.701 1.00 0.00 N ATOM 321 CZ ARG A 22 2.744 12.596 3.432 1.00 0.00 C ATOM 322 NH1 ARG A 22 2.841 11.666 2.490 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.856 13.876 3.105 1.00 0.00 N ATOM 324 OXT ARG A 22 6.147 9.217 7.805 1.00 0.00 O ATOM 0 H ARG A 22 3.873 6.364 5.528 1.00 0.00 H new ATOM 0 HA ARG A 22 5.693 8.519 5.425 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.972 8.181 5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.113 8.879 6.856 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.419 10.781 5.888 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.209 10.092 4.290 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.773 10.315 4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.898 10.850 6.121 1.00 0.00 H new ATOM 0 HE ARG A 22 2.468 12.992 5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.757 10.680 2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.000 11.938 1.520 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.784 14.595 3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.015 14.142 2.133 1.00 0.00 H new TER 338 ARG A 22