USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 206 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 7 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 11 ASN : amide:sc=-0.00189 X(o=-0.0019,f=-0.46) USER MOD Single : A 20 GLN : amide:sc= -0.046 X(o=-0.046,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 2.384 7.704 -1.373 1.00 0.00 N ATOM 62 CA ARG A 6 2.478 8.834 -2.289 1.00 0.00 C ATOM 63 C ARG A 6 1.153 9.586 -2.363 1.00 0.00 C ATOM 64 O ARG A 6 1.090 10.781 -2.078 1.00 0.00 O ATOM 65 CB ARG A 6 2.883 8.354 -3.684 1.00 0.00 C ATOM 66 CG ARG A 6 3.662 9.387 -4.481 1.00 0.00 C ATOM 67 CD ARG A 6 5.139 9.371 -4.122 1.00 0.00 C ATOM 68 NE ARG A 6 5.410 10.101 -2.887 1.00 0.00 N ATOM 69 CZ ARG A 6 6.513 9.938 -2.163 1.00 0.00 C ATOM 70 NH1 ARG A 6 7.442 9.075 -2.550 1.00 0.00 N ATOM 71 NH2 ARG A 6 6.687 10.639 -1.051 1.00 0.00 N ATOM 0 HA ARG A 6 3.241 9.514 -1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.486 7.451 -3.587 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.986 8.080 -4.239 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.544 9.191 -5.547 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.251 10.379 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.475 8.340 -4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.715 9.810 -4.937 1.00 0.00 H new ATOM 0 HE ARG A 6 4.715 10.773 -2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.311 8.534 -3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.287 8.952 -1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.974 11.304 -0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.534 10.513 -0.496 1.00 0.00 H new ATOM 85 N GLN A 7 0.097 8.877 -2.749 1.00 0.00 N ATOM 86 CA GLN A 7 -1.227 9.478 -2.862 1.00 0.00 C ATOM 87 C GLN A 7 -1.715 9.979 -1.506 1.00 0.00 C ATOM 88 O GLN A 7 -2.520 10.906 -1.430 1.00 0.00 O ATOM 89 CB GLN A 7 -2.223 8.468 -3.434 1.00 0.00 C ATOM 90 CG GLN A 7 -3.350 9.107 -4.228 1.00 0.00 C ATOM 91 CD GLN A 7 -2.938 9.463 -5.643 1.00 0.00 C ATOM 92 OE1 GLN A 7 -1.759 9.405 -5.991 1.00 0.00 O ATOM 93 NE2 GLN A 7 -3.911 9.834 -6.467 1.00 0.00 N ATOM 0 H GLN A 7 0.132 7.886 -2.989 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.155 10.329 -3.539 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.689 7.768 -4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.650 7.888 -2.616 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.198 8.424 -4.262 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.686 10.008 -3.714 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.875 9.868 -6.135 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.694 10.085 -7.432 1.00 0.00 H new ATOM 102 N ALA A 8 -1.221 9.359 -0.439 1.00 0.00 N ATOM 103 CA ALA A 8 -1.606 9.743 0.913 1.00 0.00 C ATOM 104 C ALA A 8 -1.125 11.153 1.241 1.00 0.00 C ATOM 105 O ALA A 8 -1.788 11.891 1.969 1.00 0.00 O ATOM 106 CB ALA A 8 -1.053 8.747 1.922 1.00 0.00 C ATOM 0 H ALA A 8 -0.554 8.589 -0.485 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.694 9.736 0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.348 9.046 2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.449 7.754 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.035 8.726 1.854 1.00 0.00 H new ATOM 112 N ARG A 9 0.032 11.519 0.700 1.00 0.00 N ATOM 113 CA ARG A 9 0.602 12.840 0.937 1.00 0.00 C ATOM 114 C ARG A 9 -0.251 13.925 0.287 1.00 0.00 C ATOM 115 O ARG A 9 -0.330 15.048 0.785 1.00 0.00 O ATOM 116 CB ARG A 9 2.031 12.907 0.395 1.00 0.00 C ATOM 117 CG ARG A 9 2.906 13.926 1.107 1.00 0.00 C ATOM 118 CD ARG A 9 3.397 13.399 2.447 1.00 0.00 C ATOM 119 NE ARG A 9 4.495 12.449 2.292 1.00 0.00 N ATOM 120 CZ ARG A 9 4.995 11.734 3.294 1.00 0.00 C ATOM 121 NH1 ARG A 9 4.497 11.861 4.516 1.00 0.00 N ATOM 122 NH2 ARG A 9 5.995 10.890 3.074 1.00 0.00 N ATOM 0 H ARG A 9 0.593 10.920 0.095 1.00 0.00 H new ATOM 0 HA ARG A 9 0.620 13.012 2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.490 11.922 0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.997 13.149 -0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.760 14.176 0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.343 14.846 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.725 14.234 3.067 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.572 12.917 2.971 1.00 0.00 H new ATOM 0 HE ARG A 9 4.900 12.328 1.364 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.728 12.509 4.689 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.883 11.311 5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.381 10.790 2.135 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.378 10.342 3.844 1.00 0.00 H new ATOM 136 N ARG A 10 -0.887 13.582 -0.829 1.00 0.00 N ATOM 137 CA ARG A 10 -1.733 14.527 -1.547 1.00 0.00 C ATOM 138 C ARG A 10 -3.054 14.741 -0.814 1.00 0.00 C ATOM 139 O ARG A 10 -3.452 15.874 -0.550 1.00 0.00 O ATOM 140 CB ARG A 10 -2.001 14.026 -2.968 1.00 0.00 C ATOM 141 CG ARG A 10 -2.789 15.006 -3.821 1.00 0.00 C ATOM 142 CD ARG A 10 -3.015 14.467 -5.225 1.00 0.00 C ATOM 143 NE ARG A 10 -3.485 15.503 -6.140 1.00 0.00 N ATOM 144 CZ ARG A 10 -2.691 16.417 -6.686 1.00 0.00 C ATOM 145 NH1 ARG A 10 -1.394 16.422 -6.411 1.00 0.00 N ATOM 146 NH2 ARG A 10 -3.194 17.327 -7.510 1.00 0.00 N ATOM 0 H ARG A 10 -0.832 12.657 -1.255 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.207 15.481 -1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.049 13.817 -3.456 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.546 13.084 -2.915 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.750 15.209 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.254 15.954 -3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.085 14.043 -5.604 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.744 13.657 -5.189 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.478 15.526 -6.373 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.004 15.723 -5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.786 17.125 -6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.191 17.325 -7.725 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.584 18.029 -7.929 1.00 0.00 H new ATOM 160 N ASN A 11 -3.729 13.643 -0.489 1.00 0.00 N ATOM 161 CA ASN A 11 -5.006 13.710 0.212 1.00 0.00 C ATOM 162 C ASN A 11 -4.857 14.440 1.543 1.00 0.00 C ATOM 163 O ASN A 11 -5.813 15.029 2.050 1.00 0.00 O ATOM 164 CB ASN A 11 -5.556 12.302 0.449 1.00 0.00 C ATOM 165 CG ASN A 11 -5.792 11.549 -0.846 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.168 12.137 -1.860 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.573 10.240 -0.817 1.00 0.00 N ATOM 0 H ASN A 11 -3.413 12.696 -0.700 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.706 14.266 -0.412 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.857 11.742 1.070 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.492 12.369 1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.716 9.680 -1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.262 9.794 0.046 1.00 0.00 H new ATOM 174 N ARG A 12 -3.653 14.399 2.104 1.00 0.00 N ATOM 175 CA ARG A 12 -3.379 15.056 3.376 1.00 0.00 C ATOM 176 C ARG A 12 -3.754 16.534 3.317 1.00 0.00 C ATOM 177 O ARG A 12 -4.633 16.991 4.048 1.00 0.00 O ATOM 178 CB ARG A 12 -1.901 14.908 3.743 1.00 0.00 C ATOM 179 CG ARG A 12 -1.632 15.000 5.236 1.00 0.00 C ATOM 180 CD ARG A 12 -1.913 13.679 5.935 1.00 0.00 C ATOM 181 NE ARG A 12 -1.729 13.775 7.381 1.00 0.00 N ATOM 182 CZ ARG A 12 -2.630 14.304 8.202 1.00 0.00 C ATOM 183 NH1 ARG A 12 -3.770 14.781 7.723 1.00 0.00 N ATOM 184 NH2 ARG A 12 -2.390 14.356 9.506 1.00 0.00 N ATOM 0 H ARG A 12 -2.851 13.917 1.697 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.987 14.575 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.539 13.948 3.376 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.329 15.682 3.231 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.594 15.288 5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.253 15.783 5.671 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.934 13.365 5.720 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.252 12.910 5.536 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.862 13.417 7.782 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.958 14.743 6.721 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.459 15.186 8.356 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.514 13.990 9.878 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.082 14.762 10.136 1.00 0.00 H new ATOM 198 N ARG A 13 -3.082 17.275 2.442 1.00 0.00 N ATOM 199 CA ARG A 13 -3.343 18.701 2.288 1.00 0.00 C ATOM 200 C ARG A 13 -4.777 18.944 1.827 1.00 0.00 C ATOM 201 O ARG A 13 -5.402 19.935 2.206 1.00 0.00 O ATOM 202 CB ARG A 13 -2.363 19.316 1.287 1.00 0.00 C ATOM 203 CG ARG A 13 -1.019 19.679 1.896 1.00 0.00 C ATOM 204 CD ARG A 13 -0.201 18.439 2.221 1.00 0.00 C ATOM 205 NE ARG A 13 1.223 18.739 2.343 1.00 0.00 N ATOM 206 CZ ARG A 13 1.756 19.364 3.387 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.987 19.752 4.395 1.00 0.00 N ATOM 208 NH2 ARG A 13 3.061 19.601 3.425 1.00 0.00 N ATOM 0 H ARG A 13 -2.353 16.911 1.829 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.206 19.177 3.259 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.204 18.614 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.811 20.211 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.463 20.311 1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.175 20.261 2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.560 18.002 3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.349 17.693 1.441 1.00 0.00 H new ATOM 0 HE ARG A 13 1.842 18.453 1.585 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.016 19.571 4.370 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.399 20.232 5.195 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.656 19.303 2.652 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.469 20.081 4.227 1.00 0.00 H new ATOM 222 N ARG A 14 -5.292 18.033 1.007 1.00 0.00 N ATOM 223 CA ARG A 14 -6.652 18.150 0.493 1.00 0.00 C ATOM 224 C ARG A 14 -7.665 18.157 1.633 1.00 0.00 C ATOM 225 O ARG A 14 -8.459 19.088 1.766 1.00 0.00 O ATOM 226 CB ARG A 14 -6.957 16.999 -0.468 1.00 0.00 C ATOM 227 CG ARG A 14 -8.211 17.216 -1.299 1.00 0.00 C ATOM 228 CD ARG A 14 -8.486 16.031 -2.212 1.00 0.00 C ATOM 229 NE ARG A 14 -9.885 15.971 -2.624 1.00 0.00 N ATOM 230 CZ ARG A 14 -10.328 15.203 -3.613 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.484 14.434 -4.288 1.00 0.00 N ATOM 232 NH2 ARG A 14 -11.616 15.203 -3.929 1.00 0.00 N ATOM 0 H ARG A 14 -4.789 17.207 0.685 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.731 19.095 -0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.108 16.860 -1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.066 16.078 0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.064 17.374 -0.639 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.100 18.120 -1.898 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.851 16.099 -3.095 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.220 15.108 -1.698 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.560 16.551 -2.125 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.493 14.432 -4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.826 13.845 -5.047 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.268 15.793 -3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.955 14.613 -4.689 1.00 0.00 H new ATOM 246 N ARG A 15 -7.633 17.112 2.454 1.00 0.00 N ATOM 247 CA ARG A 15 -8.549 16.997 3.581 1.00 0.00 C ATOM 248 C ARG A 15 -8.431 18.206 4.504 1.00 0.00 C ATOM 249 O ARG A 15 -9.431 18.704 5.022 1.00 0.00 O ATOM 250 CB ARG A 15 -8.268 15.714 4.366 1.00 0.00 C ATOM 251 CG ARG A 15 -9.471 15.194 5.136 1.00 0.00 C ATOM 252 CD ARG A 15 -10.324 14.271 4.279 1.00 0.00 C ATOM 253 NE ARG A 15 -11.211 15.015 3.389 1.00 0.00 N ATOM 254 CZ ARG A 15 -12.324 15.616 3.795 1.00 0.00 C ATOM 255 NH1 ARG A 15 -12.683 15.562 5.070 1.00 0.00 N ATOM 256 NH2 ARG A 15 -13.079 16.274 2.925 1.00 0.00 N ATOM 0 H ARG A 15 -6.982 16.333 2.359 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.565 16.959 3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.929 14.942 3.675 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.452 15.897 5.065 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.133 14.659 6.024 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -10.075 16.034 5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.676 13.624 3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.918 13.623 4.924 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.962 15.077 2.402 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.104 15.058 5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.538 16.024 5.379 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.805 16.319 1.943 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.933 16.735 3.238 1.00 0.00 H new ATOM 270 N TRP A 16 -7.204 18.673 4.704 1.00 0.00 N ATOM 271 CA TRP A 16 -6.955 19.824 5.565 1.00 0.00 C ATOM 272 C TRP A 16 -7.676 21.061 5.041 1.00 0.00 C ATOM 273 O TRP A 16 -8.048 21.947 5.811 1.00 0.00 O ATOM 274 CB TRP A 16 -5.454 20.097 5.665 1.00 0.00 C ATOM 275 CG TRP A 16 -4.782 19.329 6.763 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.717 18.484 6.640 1.00 0.00 C ATOM 277 CD2 TRP A 16 -5.133 19.336 8.151 1.00 0.00 C ATOM 278 NE1 TRP A 16 -3.384 17.964 7.868 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.237 18.472 8.811 1.00 0.00 C ATOM 280 CE3 TRP A 16 -6.115 19.988 8.901 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.297 18.245 10.184 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -6.174 19.762 10.263 1.00 0.00 C ATOM 283 CH2 TRP A 16 -5.269 18.897 10.893 1.00 0.00 C ATOM 0 H TRP A 16 -6.366 18.273 4.282 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.342 19.594 6.558 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.982 19.846 4.715 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.296 21.163 5.828 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.210 18.257 5.714 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.625 17.307 8.048 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.816 20.657 8.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.601 17.578 10.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.930 20.260 10.852 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.340 18.742 11.959 1.00 0.00 H new ATOM 294 N ARG A 17 -7.869 21.116 3.727 1.00 0.00 N ATOM 295 CA ARG A 17 -8.544 22.247 3.101 1.00 0.00 C ATOM 296 C ARG A 17 -10.057 22.132 3.258 1.00 0.00 C ATOM 297 O ARG A 17 -10.710 23.049 3.754 1.00 0.00 O ATOM 298 CB ARG A 17 -8.180 22.327 1.617 1.00 0.00 C ATOM 299 CG ARG A 17 -7.535 23.645 1.219 1.00 0.00 C ATOM 300 CD ARG A 17 -8.495 24.811 1.394 1.00 0.00 C ATOM 301 NE ARG A 17 -8.007 26.024 0.744 1.00 0.00 N ATOM 302 CZ ARG A 17 -7.101 26.833 1.282 1.00 0.00 C ATOM 303 NH1 ARG A 17 -6.586 26.558 2.473 1.00 0.00 N ATOM 304 NH2 ARG A 17 -6.707 27.918 0.629 1.00 0.00 N ATOM 0 H ARG A 17 -7.568 20.391 3.076 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.212 23.157 3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.499 21.511 1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.081 22.179 1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.644 23.812 1.824 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.210 23.593 0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.468 24.545 0.981 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.642 25.003 2.457 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.382 26.263 -0.174 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.885 25.724 2.978 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.890 27.181 2.884 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.100 28.132 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.011 28.538 1.043 1.00 0.00 H new ATOM 318 N GLU A 18 -10.607 20.999 2.833 1.00 0.00 N ATOM 319 CA GLU A 18 -12.043 20.765 2.926 1.00 0.00 C ATOM 320 C GLU A 18 -12.519 20.873 4.372 1.00 0.00 C ATOM 321 O GLU A 18 -13.675 21.209 4.633 1.00 0.00 O ATOM 322 CB GLU A 18 -12.396 19.387 2.364 1.00 0.00 C ATOM 323 CG GLU A 18 -12.654 19.388 0.866 1.00 0.00 C ATOM 324 CD GLU A 18 -14.096 19.709 0.523 1.00 0.00 C ATOM 325 OE1 GLU A 18 -14.998 19.051 1.082 1.00 0.00 O ATOM 326 OE2 GLU A 18 -14.321 20.617 -0.304 1.00 0.00 O ATOM 0 H GLU A 18 -10.080 20.229 2.421 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.548 21.530 2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.583 18.695 2.584 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.282 19.011 2.876 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.000 20.118 0.389 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.395 18.412 0.456 1.00 0.00 H new ATOM 333 N ARG A 19 -11.620 20.587 5.308 1.00 0.00 N ATOM 334 CA ARG A 19 -11.948 20.650 6.727 1.00 0.00 C ATOM 335 C ARG A 19 -11.992 22.097 7.211 1.00 0.00 C ATOM 336 O ARG A 19 -12.838 22.462 8.027 1.00 0.00 O ATOM 337 CB ARG A 19 -10.925 19.859 7.544 1.00 0.00 C ATOM 338 CG ARG A 19 -11.258 18.381 7.669 1.00 0.00 C ATOM 339 CD ARG A 19 -10.159 17.622 8.397 1.00 0.00 C ATOM 340 NE ARG A 19 -10.494 16.212 8.577 1.00 0.00 N ATOM 341 CZ ARG A 19 -11.405 15.778 9.441 1.00 0.00 C ATOM 342 NH1 ARG A 19 -12.068 16.640 10.199 1.00 0.00 N ATOM 343 NH2 ARG A 19 -11.655 14.479 9.547 1.00 0.00 N ATOM 0 H ARG A 19 -10.659 20.309 5.109 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.935 20.208 6.866 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.944 19.964 7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.855 20.293 8.542 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -12.200 18.263 8.205 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.401 17.954 6.676 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.228 17.705 7.836 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.986 18.080 9.371 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.002 15.523 8.008 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.879 17.639 10.120 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.767 16.304 10.862 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.147 13.813 8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.355 14.147 10.211 1.00 0.00 H new ATOM 357 N GLN A 20 -11.075 22.913 6.703 1.00 0.00 N ATOM 358 CA GLN A 20 -11.009 24.319 7.084 1.00 0.00 C ATOM 359 C GLN A 20 -12.320 25.031 6.768 1.00 0.00 C ATOM 360 O GLN A 20 -12.665 26.028 7.403 1.00 0.00 O ATOM 361 CB GLN A 20 -9.852 25.012 6.363 1.00 0.00 C ATOM 362 CG GLN A 20 -9.248 26.165 7.148 1.00 0.00 C ATOM 363 CD GLN A 20 -8.432 25.698 8.337 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.803 25.929 9.489 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.314 25.036 8.065 1.00 0.00 N ATOM 0 H GLN A 20 -10.368 22.625 6.027 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.839 24.370 8.160 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.073 24.278 6.155 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.205 25.384 5.401 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.614 26.757 6.487 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.046 26.821 7.495 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.044 24.867 7.096 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.725 24.697 8.825 1.00 0.00 H new ATOM 374 N ARG A 21 -13.046 24.513 5.783 1.00 0.00 N ATOM 375 CA ARG A 21 -14.319 25.101 5.381 1.00 0.00 C ATOM 376 C ARG A 21 -15.238 25.282 6.585 1.00 0.00 C ATOM 377 O ARG A 21 -16.062 26.195 6.618 1.00 0.00 O ATOM 378 CB ARG A 21 -15.002 24.222 4.332 1.00 0.00 C ATOM 379 CG ARG A 21 -15.894 24.997 3.376 1.00 0.00 C ATOM 380 CD ARG A 21 -17.316 25.104 3.904 1.00 0.00 C ATOM 381 NE ARG A 21 -18.274 25.401 2.843 1.00 0.00 N ATOM 382 CZ ARG A 21 -18.748 24.486 2.004 1.00 0.00 C ATOM 383 NH1 ARG A 21 -18.355 23.224 2.103 1.00 0.00 N ATOM 384 NH2 ARG A 21 -19.617 24.833 1.064 1.00 0.00 N ATOM 0 H ARG A 21 -12.775 23.688 5.248 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.118 26.081 4.949 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.239 23.696 3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.599 23.464 4.839 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.485 25.996 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.902 24.504 2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.593 24.169 4.391 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.363 25.885 4.663 1.00 0.00 H new ATOM 0 HE ARG A 21 -18.597 26.363 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.687 22.953 2.825 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.721 22.524 1.458 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.922 25.803 0.985 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.980 24.130 0.421 1.00 0.00 H new ATOM 398 N ALA A 22 -15.091 24.404 7.573 1.00 0.00 N ATOM 399 CA ALA A 22 -15.907 24.468 8.779 1.00 0.00 C ATOM 400 C ALA A 22 -15.598 25.725 9.585 1.00 0.00 C ATOM 401 O ALA A 22 -16.496 26.349 10.149 1.00 0.00 O ATOM 402 CB ALA A 22 -15.688 23.226 9.630 1.00 0.00 C ATOM 0 H ALA A 22 -14.415 23.641 7.561 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.954 24.509 8.478 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.303 23.287 10.528 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.966 22.340 9.059 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.638 23.160 9.914 1.00 0.00 H new ATOM 408 N ALA A 23 -14.321 26.091 9.635 1.00 0.00 N ATOM 409 CA ALA A 23 -13.894 27.275 10.371 1.00 0.00 C ATOM 410 C ALA A 23 -14.030 28.531 9.517 1.00 0.00 C ATOM 411 O ALA A 23 -14.669 29.502 9.923 1.00 0.00 O ATOM 412 CB ALA A 23 -12.458 27.111 10.847 1.00 0.00 C ATOM 0 H ALA A 23 -13.565 25.585 9.175 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.543 27.386 11.240 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.152 28.002 11.395 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.388 26.242 11.501 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.803 26.972 9.987 1.00 0.00 H new ATOM 418 N ALA A 24 -13.426 28.505 8.334 1.00 0.00 N ATOM 419 CA ALA A 24 -13.481 29.642 7.423 1.00 0.00 C ATOM 420 C ALA A 24 -14.923 29.997 7.076 1.00 0.00 C ATOM 421 O ALA A 24 -15.286 31.172 7.019 1.00 0.00 O ATOM 422 CB ALA A 24 -12.690 29.343 6.158 1.00 0.00 C ATOM 0 H ALA A 24 -12.893 27.709 7.984 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.033 30.500 7.924 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.740 30.200 5.487 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.650 29.145 6.417 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.113 28.469 5.662 1.00 0.00 H new ATOM 428 N ALA A 25 -15.740 28.975 6.843 1.00 0.00 N ATOM 429 CA ALA A 25 -17.142 29.180 6.502 1.00 0.00 C ATOM 430 C ALA A 25 -18.058 28.624 7.588 1.00 0.00 C ATOM 431 O ALA A 25 -17.833 27.528 8.101 1.00 0.00 O ATOM 432 CB ALA A 25 -17.459 28.536 5.161 1.00 0.00 C ATOM 0 H ALA A 25 -15.455 27.997 6.884 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.319 30.253 6.428 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.510 28.697 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.836 28.983 4.386 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.259 27.466 5.215 1.00 0.00 H new ATOM 438 N ARG A 26 -19.089 29.388 7.934 1.00 0.00 N ATOM 439 CA ARG A 26 -20.037 28.972 8.960 1.00 0.00 C ATOM 440 C ARG A 26 -21.060 27.994 8.391 1.00 0.00 C ATOM 441 O ARG A 26 -22.035 28.400 7.756 1.00 0.00 O ATOM 442 CB ARG A 26 -20.752 30.190 9.548 1.00 0.00 C ATOM 443 CG ARG A 26 -19.807 31.298 9.986 1.00 0.00 C ATOM 444 CD ARG A 26 -20.567 32.482 10.562 1.00 0.00 C ATOM 445 NE ARG A 26 -21.153 33.318 9.517 1.00 0.00 N ATOM 446 CZ ARG A 26 -22.092 34.229 9.745 1.00 0.00 C ATOM 447 NH1 ARG A 26 -22.550 34.422 10.974 1.00 0.00 N ATOM 448 NH2 ARG A 26 -22.576 34.950 8.742 1.00 0.00 N ATOM 449 OXT ARG A 26 -20.923 26.783 8.553 1.00 0.00 O ATOM 0 H ARG A 26 -19.289 30.298 7.519 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.480 28.469 9.751 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -21.445 30.587 8.806 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.348 29.873 10.404 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.113 30.912 10.732 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.210 31.626 9.135 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -21.356 32.120 11.221 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -19.893 33.083 11.172 1.00 0.00 H new ATOM 0 HE ARG A 26 -20.823 33.195 8.560 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -22.181 33.870 11.748 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -23.271 35.123 11.145 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -22.227 34.805 7.795 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -23.297 35.649 8.918 1.00 0.00 H new