USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=8 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 177:sc= -1.01 USER MOD Set 1.2: A 10 CYS SG : rot -104:sc= 0.0581 USER MOD Set 1.3: A 12 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 19 CYS SG : rot 180:sc= -0.0126 USER MOD Single : A 1 LYS N :NH3+ 161:sc= -0.394 (180deg=-1.16!) USER MOD Single : A 1 LYS NZ :NH3+ 179:sc= 0 (180deg=-1.16e-06) USER MOD Single : A 5 ASN : amide:sc= -0.952 K(o=-0.95,f=-0.22) 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= -0.34 X(o=-0.34,f=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.122 K(o=-0.12,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.230 -5.681 2.246 1.00 0.00 N ATOM 2 CA LYS A 1 10.673 -4.313 2.079 1.00 0.00 C ATOM 3 C LYS A 1 9.397 -4.335 1.242 1.00 0.00 C ATOM 4 O LYS A 1 9.167 -5.263 0.467 1.00 0.00 O ATOM 5 CB LYS A 1 11.729 -3.431 1.409 1.00 0.00 C ATOM 6 CG LYS A 1 12.426 -4.095 0.231 1.00 0.00 C ATOM 7 CD LYS A 1 11.545 -4.096 -1.009 1.00 0.00 C ATOM 8 CE LYS A 1 12.371 -4.229 -2.278 1.00 0.00 C ATOM 9 NZ LYS A 1 13.045 -5.554 -2.367 1.00 0.00 N ATOM 0 H1 LYS A 1 12.230 -5.617 2.525 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.697 -6.185 2.983 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.153 -6.199 1.347 1.00 0.00 H new ATOM 0 HA LYS A 1 10.417 -3.911 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.256 -2.510 1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.477 -3.149 2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.358 -3.572 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.689 -5.120 0.493 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.832 -4.918 -0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.965 -3.174 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.727 -4.091 -3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.120 -3.438 -2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.584 -5.610 -3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.692 -5.669 -1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.330 -6.309 -2.348 1.00 0.00 H new ATOM 25 N VAL A 2 8.570 -3.307 1.405 1.00 0.00 N ATOM 26 CA VAL A 2 7.317 -3.208 0.666 1.00 0.00 C ATOM 27 C VAL A 2 7.317 -1.996 -0.255 1.00 0.00 C ATOM 28 O VAL A 2 7.877 -0.952 0.078 1.00 0.00 O ATOM 29 CB VAL A 2 6.108 -3.103 1.618 1.00 0.00 C ATOM 30 CG1 VAL A 2 6.198 -1.838 2.463 1.00 0.00 C ATOM 31 CG2 VAL A 2 4.803 -3.131 0.834 1.00 0.00 C ATOM 0 H VAL A 2 8.746 -2.531 2.043 1.00 0.00 H new ATOM 0 HA VAL A 2 7.231 -4.118 0.073 1.00 0.00 H new ATOM 0 HB VAL A 2 6.124 -3.964 2.287 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.336 -1.782 3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.113 -1.861 3.056 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.210 -0.965 1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.962 -3.056 1.524 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.778 -2.292 0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.733 -4.065 0.277 1.00 0.00 H new ATOM 41 N GLY A 3 6.668 -2.132 -1.407 1.00 0.00 N ATOM 42 CA GLY A 3 6.593 -1.025 -2.338 1.00 0.00 C ATOM 43 C GLY A 3 5.933 0.181 -1.704 1.00 0.00 C ATOM 44 O GLY A 3 4.710 0.269 -1.651 1.00 0.00 O ATOM 0 H GLY A 3 6.196 -2.984 -1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.596 -0.760 -2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.031 -1.327 -3.222 1.00 0.00 H new ATOM 48 N ARG A 4 6.748 1.096 -1.194 1.00 0.00 N ATOM 49 CA ARG A 4 6.241 2.290 -0.532 1.00 0.00 C ATOM 50 C ARG A 4 5.151 2.982 -1.347 1.00 0.00 C ATOM 51 O ARG A 4 4.283 3.654 -0.789 1.00 0.00 O ATOM 52 CB ARG A 4 7.379 3.269 -0.261 1.00 0.00 C ATOM 53 CG ARG A 4 7.129 4.142 0.954 1.00 0.00 C ATOM 54 CD ARG A 4 8.425 4.702 1.518 1.00 0.00 C ATOM 55 NE ARG A 4 8.616 4.336 2.920 1.00 0.00 N ATOM 56 CZ ARG A 4 9.156 3.187 3.323 1.00 0.00 C ATOM 57 NH1 ARG A 4 9.565 2.287 2.435 1.00 0.00 N ATOM 58 NH2 ARG A 4 9.289 2.936 4.618 1.00 0.00 N ATOM 0 H ARG A 4 7.766 1.033 -1.227 1.00 0.00 H new ATOM 0 HA ARG A 4 5.799 1.970 0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.305 2.712 -0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.521 3.904 -1.135 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.465 4.963 0.682 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.619 3.560 1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.265 4.334 0.930 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.422 5.788 1.424 1.00 0.00 H new ATOM 0 HE ARG A 4 8.318 5.001 3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.466 2.474 1.437 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.978 1.409 2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.978 3.623 5.305 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.702 2.056 4.927 1.00 0.00 H new ATOM 72 N ASN A 5 5.204 2.827 -2.664 1.00 0.00 N ATOM 73 CA ASN A 5 4.221 3.453 -3.542 1.00 0.00 C ATOM 74 C ASN A 5 3.018 2.539 -3.787 1.00 0.00 C ATOM 75 O ASN A 5 2.096 2.898 -4.518 1.00 0.00 O ATOM 76 CB ASN A 5 4.866 3.830 -4.876 1.00 0.00 C ATOM 77 CG ASN A 5 4.157 4.986 -5.554 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.539 4.821 -6.605 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.243 6.168 -4.953 1.00 0.00 N ATOM 0 H ASN A 5 5.914 2.276 -3.147 1.00 0.00 H new ATOM 0 HA ASN A 5 3.863 4.354 -3.044 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.910 4.095 -4.710 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.858 2.964 -5.538 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.786 6.983 -5.363 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.766 6.260 -4.082 1.00 0.00 H new ATOM 86 N ASP A 6 3.034 1.358 -3.176 1.00 0.00 N ATOM 87 CA ASP A 6 1.949 0.396 -3.332 1.00 0.00 C ATOM 88 C ASP A 6 0.959 0.506 -2.173 1.00 0.00 C ATOM 89 O ASP A 6 1.350 0.783 -1.040 1.00 0.00 O ATOM 90 CB ASP A 6 2.520 -1.025 -3.409 1.00 0.00 C ATOM 91 CG ASP A 6 1.445 -2.096 -3.411 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.941 -2.434 -2.319 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.107 -2.597 -4.504 1.00 0.00 O ATOM 0 H ASP A 6 3.789 1.044 -2.566 1.00 0.00 H new ATOM 0 HA ASP A 6 1.417 0.617 -4.257 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.122 -1.120 -4.313 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.187 -1.189 -2.563 1.00 0.00 H new ATOM 98 N PRO A 7 -0.341 0.285 -2.444 1.00 0.00 N ATOM 99 CA PRO A 7 -1.392 0.354 -1.428 1.00 0.00 C ATOM 100 C PRO A 7 -0.969 -0.279 -0.105 1.00 0.00 C ATOM 101 O PRO A 7 -0.688 -1.476 -0.040 1.00 0.00 O ATOM 102 CB PRO A 7 -2.559 -0.432 -2.056 1.00 0.00 C ATOM 103 CG PRO A 7 -2.069 -0.917 -3.387 1.00 0.00 C ATOM 104 CD PRO A 7 -0.900 -0.051 -3.754 1.00 0.00 C ATOM 0 HA PRO A 7 -1.644 1.385 -1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.852 -1.268 -1.421 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.438 0.203 -2.172 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.773 -1.965 -3.333 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.855 -0.846 -4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.181 -0.581 -4.380 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.209 0.837 -4.305 1.00 0.00 H new ATOM 112 N CYS A 8 -0.927 0.541 0.945 1.00 0.00 N ATOM 113 CA CYS A 8 -0.539 0.084 2.281 1.00 0.00 C ATOM 114 C CYS A 8 -1.127 -1.294 2.595 1.00 0.00 C ATOM 115 O CYS A 8 -2.297 -1.554 2.316 1.00 0.00 O ATOM 116 CB CYS A 8 -1.000 1.098 3.332 1.00 0.00 C ATOM 117 SG CYS A 8 -0.347 0.800 4.991 1.00 0.00 S ATOM 0 H CYS A 8 -1.159 1.533 0.896 1.00 0.00 H new ATOM 0 HA CYS A 8 0.547 -0.001 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.703 2.096 3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.089 1.088 3.376 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.742 1.747 5.789 1.00 0.00 H new ATOM 123 N PRO A 9 -0.320 -2.198 3.178 1.00 0.00 N ATOM 124 CA PRO A 9 -0.767 -3.553 3.523 1.00 0.00 C ATOM 125 C PRO A 9 -2.013 -3.554 4.406 1.00 0.00 C ATOM 126 O PRO A 9 -2.754 -4.536 4.444 1.00 0.00 O ATOM 127 CB PRO A 9 0.426 -4.157 4.281 1.00 0.00 C ATOM 128 CG PRO A 9 1.307 -3.002 4.622 1.00 0.00 C ATOM 129 CD PRO A 9 1.088 -1.983 3.545 1.00 0.00 C ATOM 0 HA PRO A 9 -1.049 -4.116 2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.097 -4.678 5.180 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.954 -4.885 3.666 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.055 -2.595 5.601 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.352 -3.308 4.663 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.262 -0.969 3.905 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.756 -2.139 2.698 1.00 0.00 H new ATOM 137 N CYS A 10 -2.239 -2.452 5.114 1.00 0.00 N ATOM 138 CA CYS A 10 -3.398 -2.338 5.995 1.00 0.00 C ATOM 139 C CYS A 10 -4.697 -2.523 5.215 1.00 0.00 C ATOM 140 O CYS A 10 -5.688 -3.017 5.751 1.00 0.00 O ATOM 141 CB CYS A 10 -3.399 -0.981 6.703 1.00 0.00 C ATOM 142 SG CYS A 10 -3.622 0.434 5.598 1.00 0.00 S ATOM 0 H CYS A 10 -1.638 -1.628 5.096 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.331 -3.127 6.744 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.194 -0.974 7.449 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.458 -0.863 7.240 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.481 1.031 5.421 1.00 0.00 H new ATOM 148 N GLY A 11 -4.682 -2.126 3.946 1.00 0.00 N ATOM 149 CA GLY A 11 -5.863 -2.259 3.113 1.00 0.00 C ATOM 150 C GLY A 11 -6.864 -1.140 3.335 1.00 0.00 C ATOM 151 O GLY A 11 -8.073 -1.360 3.271 1.00 0.00 O ATOM 0 H GLY A 11 -3.873 -1.715 3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.564 -2.271 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.342 -3.216 3.319 1.00 0.00 H new ATOM 155 N SER A 12 -6.358 0.060 3.597 1.00 0.00 N ATOM 156 CA SER A 12 -7.216 1.216 3.828 1.00 0.00 C ATOM 157 C SER A 12 -7.509 1.947 2.522 1.00 0.00 C ATOM 158 O SER A 12 -8.606 2.468 2.324 1.00 0.00 O ATOM 159 CB SER A 12 -6.560 2.173 4.826 1.00 0.00 C ATOM 160 OG SER A 12 -6.878 1.815 6.160 1.00 0.00 O ATOM 0 H SER A 12 -5.359 0.257 3.655 1.00 0.00 H new ATOM 0 HA SER A 12 -8.159 0.860 4.243 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.479 2.160 4.690 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.893 3.192 4.630 1.00 0.00 H new ATOM 0 HG SER A 12 -6.446 2.440 6.778 1.00 0.00 H new ATOM 166 N GLY A 13 -6.519 1.984 1.635 1.00 0.00 N ATOM 167 CA GLY A 13 -6.690 2.655 0.360 1.00 0.00 C ATOM 168 C GLY A 13 -5.518 3.554 0.015 1.00 0.00 C ATOM 169 O GLY A 13 -5.263 3.830 -1.156 1.00 0.00 O ATOM 0 H GLY A 13 -5.602 1.561 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.815 1.910 -0.425 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.604 3.248 0.385 1.00 0.00 H new ATOM 173 N LYS A 14 -4.804 4.013 1.039 1.00 0.00 N ATOM 174 CA LYS A 14 -3.654 4.886 0.837 1.00 0.00 C ATOM 175 C LYS A 14 -2.361 4.080 0.764 1.00 0.00 C ATOM 176 O LYS A 14 -2.129 3.186 1.578 1.00 0.00 O ATOM 177 CB LYS A 14 -3.561 5.911 1.969 1.00 0.00 C ATOM 178 CG LYS A 14 -4.843 6.704 2.183 1.00 0.00 C ATOM 179 CD LYS A 14 -4.647 8.184 1.887 1.00 0.00 C ATOM 180 CE LYS A 14 -4.956 9.043 3.103 1.00 0.00 C ATOM 181 NZ LYS A 14 -6.334 9.603 3.051 1.00 0.00 N ATOM 0 H LYS A 14 -5.002 3.795 2.016 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.790 5.408 -0.110 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.305 5.395 2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.747 6.604 1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.629 6.306 1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.180 6.580 3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.619 8.359 1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.292 8.479 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.840 8.446 4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.235 9.858 3.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.505 10.182 3.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.437 10.193 2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.024 8.825 3.018 1.00 0.00 H new ATOM 195 N LYS A 15 -1.521 4.404 -0.213 1.00 0.00 N ATOM 196 CA LYS A 15 -0.250 3.710 -0.386 1.00 0.00 C ATOM 197 C LYS A 15 0.639 3.896 0.839 1.00 0.00 C ATOM 198 O LYS A 15 0.388 4.769 1.672 1.00 0.00 O ATOM 199 CB LYS A 15 0.471 4.218 -1.638 1.00 0.00 C ATOM 200 CG LYS A 15 0.506 5.734 -1.747 1.00 0.00 C ATOM 201 CD LYS A 15 -0.081 6.214 -3.066 1.00 0.00 C ATOM 202 CE LYS A 15 -1.593 6.339 -2.991 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.162 6.946 -4.226 1.00 0.00 N ATOM 0 H LYS A 15 -1.697 5.141 -0.896 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.458 2.647 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.493 3.838 -1.638 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.021 3.810 -2.521 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.052 6.172 -0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.535 6.082 -1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.352 7.179 -3.328 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.188 5.518 -3.860 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.031 5.353 -2.836 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.865 6.948 -2.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.196 7.014 -4.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.763 7.897 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.925 6.352 -5.046 1.00 0.00 H new ATOM 217 N TYR A 16 1.675 3.070 0.946 1.00 0.00 N ATOM 218 CA TYR A 16 2.606 3.136 2.070 1.00 0.00 C ATOM 219 C TYR A 16 3.023 4.576 2.369 1.00 0.00 C ATOM 220 O TYR A 16 2.786 5.087 3.463 1.00 0.00 O ATOM 221 CB TYR A 16 3.843 2.291 1.763 1.00 0.00 C ATOM 222 CG TYR A 16 4.339 1.464 2.930 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.452 0.858 3.812 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.701 1.291 3.147 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.909 0.105 4.878 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.165 0.542 4.211 1.00 0.00 C ATOM 227 CZ TYR A 16 5.265 -0.048 5.073 1.00 0.00 C ATOM 228 OH TYR A 16 5.724 -0.795 6.134 1.00 0.00 O ATOM 0 H TYR A 16 1.893 2.343 0.265 1.00 0.00 H new ATOM 0 HA TYR A 16 2.100 2.744 2.952 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.616 1.624 0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.646 2.950 1.433 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.389 0.977 3.662 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.409 1.750 2.472 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.207 -0.361 5.554 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.227 0.419 4.367 1.00 0.00 H new ATOM 0 HH TYR A 16 6.704 -0.804 6.128 1.00 0.00 H new ATOM 238 N LYS A 17 3.648 5.224 1.389 1.00 0.00 N ATOM 239 CA LYS A 17 4.105 6.603 1.545 1.00 0.00 C ATOM 240 C LYS A 17 2.980 7.513 2.035 1.00 0.00 C ATOM 241 O LYS A 17 3.223 8.480 2.756 1.00 0.00 O ATOM 242 CB LYS A 17 4.661 7.131 0.222 1.00 0.00 C ATOM 243 CG LYS A 17 3.663 7.070 -0.922 1.00 0.00 C ATOM 244 CD LYS A 17 3.968 8.112 -1.986 1.00 0.00 C ATOM 245 CE LYS A 17 2.765 8.364 -2.881 1.00 0.00 C ATOM 246 NZ LYS A 17 2.670 9.791 -3.295 1.00 0.00 N ATOM 0 H LYS A 17 3.850 4.815 0.476 1.00 0.00 H new ATOM 0 HA LYS A 17 4.895 6.606 2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.983 8.163 0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.546 6.554 -0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.681 6.076 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.656 7.227 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.269 9.044 -1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.810 7.779 -2.592 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.833 7.733 -3.767 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.855 8.077 -2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.837 9.921 -3.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.579 10.392 -2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.527 10.058 -3.820 1.00 0.00 H new ATOM 260 N GLN A 18 1.752 7.199 1.638 1.00 0.00 N ATOM 261 CA GLN A 18 0.594 7.993 2.039 1.00 0.00 C ATOM 262 C GLN A 18 -0.008 7.482 3.341 1.00 0.00 C ATOM 263 O GLN A 18 -1.056 7.959 3.774 1.00 0.00 O ATOM 264 CB GLN A 18 -0.480 7.950 0.955 1.00 0.00 C ATOM 265 CG GLN A 18 -0.056 8.596 -0.355 1.00 0.00 C ATOM 266 CD GLN A 18 -0.525 10.033 -0.478 1.00 0.00 C ATOM 267 OE1 GLN A 18 -1.361 10.356 -1.321 1.00 0.00 O ATOM 268 NE2 GLN A 18 0.013 10.906 0.366 1.00 0.00 N ATOM 0 H GLN A 18 1.532 6.402 1.040 1.00 0.00 H new ATOM 0 HA GLN A 18 0.939 9.017 2.185 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.751 6.911 0.766 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.375 8.451 1.323 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.031 8.565 -0.436 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.454 8.016 -1.187 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.703 10.595 1.050 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.264 11.887 0.330 1.00 0.00 H new ATOM 277 N CYS A 19 0.638 6.499 3.954 1.00 0.00 N ATOM 278 CA CYS A 19 0.129 5.929 5.187 1.00 0.00 C ATOM 279 C CYS A 19 1.270 5.407 6.072 1.00 0.00 C ATOM 280 O CYS A 19 2.148 6.176 6.465 1.00 0.00 O ATOM 281 CB CYS A 19 -0.877 4.830 4.838 1.00 0.00 C ATOM 282 SG CYS A 19 -2.000 4.395 6.187 1.00 0.00 S ATOM 0 H CYS A 19 1.508 6.085 3.619 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.377 6.700 5.768 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.466 5.152 3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.331 3.937 4.533 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.812 3.460 5.791 1.00 0.00 H new ATOM 288 N HIS A 20 1.263 4.112 6.394 1.00 0.00 N ATOM 289 CA HIS A 20 2.305 3.529 7.234 1.00 0.00 C ATOM 290 C HIS A 20 3.696 3.860 6.701 1.00 0.00 C ATOM 291 O HIS A 20 4.601 4.191 7.467 1.00 0.00 O ATOM 292 CB HIS A 20 2.128 2.012 7.322 1.00 0.00 C ATOM 293 CG HIS A 20 1.136 1.585 8.359 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.312 0.491 8.208 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.837 2.115 9.569 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.451 0.365 9.279 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.152 1.339 10.120 1.00 0.00 N ATOM 0 H HIS A 20 0.549 3.451 6.086 1.00 0.00 H new ATOM 0 HA HIS A 20 2.211 3.960 8.231 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.811 1.634 6.350 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.092 1.554 7.543 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.294 -0.126 7.396 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.292 2.986 10.017 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.193 -0.403 9.440 1.00 0.00 H new ATOM 306 N GLY A 21 3.859 3.767 5.386 1.00 0.00 N ATOM 307 CA GLY A 21 5.142 4.061 4.776 1.00 0.00 C ATOM 308 C GLY A 21 5.625 5.465 5.083 1.00 0.00 C ATOM 309 O GLY A 21 6.828 5.723 5.110 1.00 0.00 O ATOM 0 H GLY A 21 3.126 3.493 4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.881 3.341 5.128 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.064 3.935 3.696 1.00 0.00 H new ATOM 313 N ARG A 22 4.684 6.375 5.315 1.00 0.00 N ATOM 314 CA ARG A 22 5.020 7.761 5.622 1.00 0.00 C ATOM 315 C ARG A 22 5.862 7.848 6.891 1.00 0.00 C ATOM 316 O ARG A 22 7.055 8.205 6.786 1.00 0.00 O ATOM 317 CB ARG A 22 3.745 8.593 5.783 1.00 0.00 C ATOM 318 CG ARG A 22 3.868 10.005 5.232 1.00 0.00 C ATOM 319 CD ARG A 22 3.347 11.038 6.219 1.00 0.00 C ATOM 320 NE ARG A 22 3.021 12.303 5.566 1.00 0.00 N ATOM 321 CZ ARG A 22 2.298 13.266 6.134 1.00 0.00 C ATOM 322 NH1 ARG A 22 1.827 13.113 7.365 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.046 14.385 5.469 1.00 0.00 N ATOM 324 OXT ARG A 22 5.321 7.560 7.980 1.00 0.00 O ATOM 0 H ARG A 22 3.683 6.178 5.296 1.00 0.00 H new ATOM 0 HA ARG A 22 5.604 8.160 4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.923 8.085 5.278 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.486 8.646 6.841 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.912 10.216 5.000 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.312 10.081 4.297 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.459 10.648 6.717 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.096 11.211 6.992 1.00 0.00 H new ATOM 0 HE ARG A 22 3.368 12.458 4.619 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.018 12.254 7.881 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.274 13.854 7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.406 14.508 4.523 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.492 15.123 5.904 1.00 0.00 H new TER 338 ARG A 22