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= -0.177 K(o=-0.18,f=-0.94) USER MOD Single : A 11 ASN : amide:sc=-0.00545 X(o=-0.0055,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.0092) USER MOD ----------------------------------------------------------------- ATOM 61 N ARG A 6 3.025 8.270 -1.290 1.00 0.00 N ATOM 62 CA ARG A 6 3.103 9.535 -2.010 1.00 0.00 C ATOM 63 C ARG A 6 1.708 10.056 -2.346 1.00 0.00 C ATOM 64 O ARG A 6 1.335 11.158 -1.946 1.00 0.00 O ATOM 65 CB ARG A 6 3.919 9.367 -3.293 1.00 0.00 C ATOM 66 CG ARG A 6 4.402 10.681 -3.884 1.00 0.00 C ATOM 67 CD ARG A 6 5.680 10.495 -4.686 1.00 0.00 C ATOM 68 NE ARG A 6 6.102 11.732 -5.338 1.00 0.00 N ATOM 69 CZ ARG A 6 7.253 11.864 -5.989 1.00 0.00 C ATOM 70 NH1 ARG A 6 8.091 10.841 -6.075 1.00 0.00 N ATOM 71 NH2 ARG A 6 7.567 13.022 -6.555 1.00 0.00 N ATOM 0 HA ARG A 6 3.598 10.261 -1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.781 8.733 -3.085 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.312 8.846 -4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.626 11.100 -4.525 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.575 11.400 -3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.474 10.144 -4.027 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.526 9.722 -5.439 1.00 0.00 H new ATOM 0 HE ARG A 6 5.479 12.539 -5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.853 9.949 -5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.974 10.945 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.925 13.812 -6.491 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.451 13.123 -7.054 1.00 0.00 H new ATOM 85 N GLN A 7 0.945 9.256 -3.083 1.00 0.00 N ATOM 86 CA GLN A 7 -0.407 9.637 -3.474 1.00 0.00 C ATOM 87 C GLN A 7 -1.277 9.888 -2.247 1.00 0.00 C ATOM 88 O GLN A 7 -2.232 10.663 -2.299 1.00 0.00 O ATOM 89 CB GLN A 7 -1.035 8.548 -4.345 1.00 0.00 C ATOM 90 CG GLN A 7 -2.051 9.079 -5.344 1.00 0.00 C ATOM 91 CD GLN A 7 -1.427 9.988 -6.384 1.00 0.00 C ATOM 92 OE1 GLN A 7 -0.239 9.879 -6.687 1.00 0.00 O ATOM 93 NE2 GLN A 7 -2.228 10.892 -6.937 1.00 0.00 N ATOM 0 H GLN A 7 1.240 8.340 -3.421 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.345 10.561 -4.049 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.245 8.026 -4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.520 7.814 -3.701 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.536 8.240 -5.844 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.829 9.625 -4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.207 10.947 -6.655 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.864 11.532 -7.643 1.00 0.00 H new ATOM 102 N ALA A 8 -0.941 9.228 -1.143 1.00 0.00 N ATOM 103 CA ALA A 8 -1.691 9.381 0.097 1.00 0.00 C ATOM 104 C ALA A 8 -1.682 10.832 0.568 1.00 0.00 C ATOM 105 O ALA A 8 -2.665 11.319 1.127 1.00 0.00 O ATOM 106 CB ALA A 8 -1.120 8.471 1.174 1.00 0.00 C ATOM 0 H ALA A 8 -0.154 8.582 -1.083 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.725 9.095 -0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.690 8.595 2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.184 7.434 0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.077 8.731 1.355 1.00 0.00 H new ATOM 112 N ARG A 9 -0.566 11.516 0.340 1.00 0.00 N ATOM 113 CA ARG A 9 -0.429 12.911 0.743 1.00 0.00 C ATOM 114 C ARG A 9 -1.520 13.770 0.109 1.00 0.00 C ATOM 115 O ARG A 9 -2.087 14.649 0.757 1.00 0.00 O ATOM 116 CB ARG A 9 0.949 13.445 0.349 1.00 0.00 C ATOM 117 CG ARG A 9 2.101 12.610 0.885 1.00 0.00 C ATOM 118 CD ARG A 9 2.953 13.401 1.866 1.00 0.00 C ATOM 119 NE ARG A 9 4.159 13.933 1.238 1.00 0.00 N ATOM 120 CZ ARG A 9 5.228 14.331 1.920 1.00 0.00 C ATOM 121 NH1 ARG A 9 5.239 14.257 3.243 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.287 14.805 1.277 1.00 0.00 N ATOM 0 H ARG A 9 0.256 11.127 -0.121 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.534 12.962 1.827 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.016 13.486 -0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.051 14.467 0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.709 11.720 1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.721 12.268 0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.365 14.222 2.276 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.232 12.760 2.702 1.00 0.00 H new ATOM 0 HE ARG A 9 4.182 14.003 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.426 13.894 3.740 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.061 14.563 3.764 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.281 14.864 0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.107 15.110 1.801 1.00 0.00 H new ATOM 136 N ARG A 10 -1.807 13.508 -1.162 1.00 0.00 N ATOM 137 CA ARG A 10 -2.827 14.258 -1.885 1.00 0.00 C ATOM 138 C ARG A 10 -4.159 14.220 -1.140 1.00 0.00 C ATOM 139 O ARG A 10 -4.702 15.258 -0.766 1.00 0.00 O ATOM 140 CB ARG A 10 -3.003 13.693 -3.295 1.00 0.00 C ATOM 141 CG ARG A 10 -3.474 14.722 -4.310 1.00 0.00 C ATOM 142 CD ARG A 10 -3.793 14.078 -5.650 1.00 0.00 C ATOM 143 NE ARG A 10 -5.190 13.661 -5.738 1.00 0.00 N ATOM 144 CZ ARG A 10 -5.706 13.040 -6.793 1.00 0.00 C ATOM 145 NH1 ARG A 10 -4.944 12.765 -7.843 1.00 0.00 N ATOM 146 NH2 ARG A 10 -6.986 12.693 -6.799 1.00 0.00 N ATOM 0 H ARG A 10 -1.348 12.782 -1.712 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.498 15.295 -1.956 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.055 13.273 -3.630 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.721 12.873 -3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.360 15.231 -3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.703 15.481 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.574 14.783 -6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.146 13.213 -5.800 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.803 13.857 -4.946 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.959 13.030 -7.842 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.343 12.288 -8.652 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.575 12.903 -5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.381 12.216 -7.609 1.00 0.00 H new ATOM 160 N ASN A 11 -4.679 13.015 -0.930 1.00 0.00 N ATOM 161 CA ASN A 11 -5.948 12.841 -0.232 1.00 0.00 C ATOM 162 C ASN A 11 -5.864 13.385 1.191 1.00 0.00 C ATOM 163 O ASN A 11 -6.811 13.993 1.691 1.00 0.00 O ATOM 164 CB ASN A 11 -6.340 11.363 -0.203 1.00 0.00 C ATOM 165 CG ASN A 11 -6.650 10.820 -1.584 1.00 0.00 C ATOM 166 OD1 ASN A 11 -7.792 10.871 -2.042 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.632 10.295 -2.256 1.00 0.00 N ATOM 0 H ASN A 11 -4.242 12.145 -1.233 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.711 13.401 -0.772 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.529 10.784 0.239 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.211 11.233 0.439 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.780 9.913 -3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.702 10.273 -1.838 1.00 0.00 H new ATOM 174 N ARG A 12 -4.725 13.161 1.838 1.00 0.00 N ATOM 175 CA ARG A 12 -4.517 13.627 3.204 1.00 0.00 C ATOM 176 C ARG A 12 -4.773 15.128 3.311 1.00 0.00 C ATOM 177 O ARG A 12 -5.638 15.568 4.068 1.00 0.00 O ATOM 178 CB ARG A 12 -3.094 13.308 3.664 1.00 0.00 C ATOM 179 CG ARG A 12 -2.898 11.858 4.076 1.00 0.00 C ATOM 180 CD ARG A 12 -1.426 11.475 4.081 1.00 0.00 C ATOM 181 NE ARG A 12 -0.975 11.053 5.405 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.650 11.901 6.374 1.00 0.00 C ATOM 183 NH1 ARG A 12 -0.725 13.209 6.169 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.248 11.441 7.552 1.00 0.00 N ATOM 0 H ARG A 12 -3.932 12.660 1.438 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.225 13.108 3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.399 13.545 2.858 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.840 13.953 4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.320 11.700 5.069 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.442 11.207 3.392 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.259 10.669 3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.829 12.324 3.748 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.906 10.053 5.595 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.033 13.567 5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.475 13.857 6.916 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.188 10.436 7.714 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.002 12.093 8.296 1.00 0.00 H new ATOM 198 N ARG A 13 -4.015 15.908 2.547 1.00 0.00 N ATOM 199 CA ARG A 13 -4.159 17.359 2.557 1.00 0.00 C ATOM 200 C ARG A 13 -5.548 17.771 2.082 1.00 0.00 C ATOM 201 O ARG A 13 -6.056 18.828 2.458 1.00 0.00 O ATOM 202 CB ARG A 13 -3.092 18.004 1.671 1.00 0.00 C ATOM 203 CG ARG A 13 -2.330 19.128 2.354 1.00 0.00 C ATOM 204 CD ARG A 13 -1.043 18.624 2.987 1.00 0.00 C ATOM 205 NE ARG A 13 -0.060 19.692 3.153 1.00 0.00 N ATOM 206 CZ ARG A 13 1.222 19.475 3.425 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.674 18.235 3.560 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.055 20.498 3.562 1.00 0.00 N ATOM 0 H ARG A 13 -3.295 15.560 1.914 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.028 17.705 3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.385 17.238 1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.567 18.393 0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.099 19.906 1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.959 19.583 3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.266 18.182 3.958 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.619 17.834 2.367 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.375 20.657 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.037 17.446 3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.659 18.071 3.769 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.711 21.453 3.459 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.039 20.330 3.771 1.00 0.00 H new ATOM 222 N ARG A 14 -6.158 16.930 1.252 1.00 0.00 N ATOM 223 CA ARG A 14 -7.488 17.208 0.724 1.00 0.00 C ATOM 224 C ARG A 14 -8.476 17.480 1.854 1.00 0.00 C ATOM 225 O ARG A 14 -9.182 18.489 1.845 1.00 0.00 O ATOM 226 CB ARG A 14 -7.978 16.034 -0.125 1.00 0.00 C ATOM 227 CG ARG A 14 -8.994 16.430 -1.184 1.00 0.00 C ATOM 228 CD ARG A 14 -9.017 15.435 -2.334 1.00 0.00 C ATOM 229 NE ARG A 14 -9.641 15.994 -3.530 1.00 0.00 N ATOM 230 CZ ARG A 14 -9.060 16.902 -4.306 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.847 17.350 -4.014 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.692 17.363 -5.377 1.00 0.00 N ATOM 0 H ARG A 14 -5.752 16.051 0.931 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.424 18.098 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.122 15.566 -0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.422 15.284 0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.985 16.491 -0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.756 17.423 -1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.998 15.127 -2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.558 14.540 -2.028 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.574 15.669 -3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.357 16.997 -3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.403 18.047 -4.612 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.625 17.020 -5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.245 18.060 -5.972 1.00 0.00 H new ATOM 246 N ARG A 15 -8.521 16.574 2.825 1.00 0.00 N ATOM 247 CA ARG A 15 -9.423 16.715 3.961 1.00 0.00 C ATOM 248 C ARG A 15 -9.172 18.030 4.695 1.00 0.00 C ATOM 249 O ARG A 15 -10.110 18.707 5.114 1.00 0.00 O ATOM 250 CB ARG A 15 -9.252 15.540 4.925 1.00 0.00 C ATOM 251 CG ARG A 15 -10.148 14.355 4.606 1.00 0.00 C ATOM 252 CD ARG A 15 -9.874 13.808 3.214 1.00 0.00 C ATOM 253 NE ARG A 15 -10.702 14.453 2.199 1.00 0.00 N ATOM 254 CZ ARG A 15 -10.787 14.031 0.942 1.00 0.00 C ATOM 255 NH1 ARG A 15 -10.097 12.970 0.548 1.00 0.00 N ATOM 256 NH2 ARG A 15 -11.563 14.672 0.077 1.00 0.00 N ATOM 0 H ARG A 15 -7.943 15.734 2.848 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.445 16.719 3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.212 15.214 4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -9.461 15.880 5.939 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.990 13.569 5.344 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -11.193 14.657 4.680 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.822 13.952 2.969 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.059 12.734 3.204 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.245 15.273 2.470 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.499 12.476 1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.164 12.648 -0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.095 15.489 0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.628 14.347 -0.888 1.00 0.00 H new ATOM 270 N TRP A 16 -7.900 18.382 4.847 1.00 0.00 N ATOM 271 CA TRP A 16 -7.526 19.615 5.531 1.00 0.00 C ATOM 272 C TRP A 16 -8.203 20.821 4.889 1.00 0.00 C ATOM 273 O TRP A 16 -8.581 21.770 5.576 1.00 0.00 O ATOM 274 CB TRP A 16 -6.007 19.795 5.506 1.00 0.00 C ATOM 275 CG TRP A 16 -5.504 20.741 6.554 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.970 20.873 7.831 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.439 21.688 6.413 1.00 0.00 C ATOM 278 NE1 TRP A 16 -5.259 21.846 8.492 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.314 22.360 7.644 1.00 0.00 C ATOM 280 CE3 TRP A 16 -3.579 22.033 5.367 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.364 23.356 7.855 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -2.637 23.021 5.578 1.00 0.00 C ATOM 283 CH2 TRP A 16 -2.535 23.673 6.814 1.00 0.00 C ATOM 0 H TRP A 16 -7.111 17.832 4.506 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.860 19.543 6.566 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.531 18.824 5.644 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.708 20.160 4.523 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.778 20.298 8.258 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.410 22.138 9.457 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.650 21.536 4.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.284 23.860 8.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.967 23.296 4.776 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.787 24.441 6.947 1.00 0.00 H new ATOM 294 N ARG A 17 -8.354 20.777 3.570 1.00 0.00 N ATOM 295 CA ARG A 17 -8.986 21.867 2.836 1.00 0.00 C ATOM 296 C ARG A 17 -10.474 21.950 3.161 1.00 0.00 C ATOM 297 O ARG A 17 -10.970 22.996 3.580 1.00 0.00 O ATOM 298 CB ARG A 17 -8.791 21.678 1.331 1.00 0.00 C ATOM 299 CG ARG A 17 -8.952 22.960 0.530 1.00 0.00 C ATOM 300 CD ARG A 17 -10.395 23.168 0.097 1.00 0.00 C ATOM 301 NE ARG A 17 -10.516 24.207 -0.922 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.211 24.021 -2.202 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.770 22.841 -2.616 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.348 25.015 -3.069 1.00 0.00 N ATOM 0 H ARG A 17 -8.047 19.998 2.987 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.512 22.800 3.142 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.797 21.269 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.509 20.941 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.625 23.809 1.130 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.309 22.924 -0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.796 22.231 -0.291 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.998 23.438 0.964 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.853 25.126 -0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.664 22.074 -1.952 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.536 22.700 -3.599 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.688 25.924 -2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.114 24.871 -4.051 1.00 0.00 H new ATOM 318 N GLU A 18 -11.181 20.842 2.963 1.00 0.00 N ATOM 319 CA GLU A 18 -12.613 20.791 3.233 1.00 0.00 C ATOM 320 C GLU A 18 -12.901 21.101 4.699 1.00 0.00 C ATOM 321 O GLU A 18 -13.964 21.621 5.037 1.00 0.00 O ATOM 322 CB GLU A 18 -13.174 19.414 2.872 1.00 0.00 C ATOM 323 CG GLU A 18 -13.531 19.269 1.402 1.00 0.00 C ATOM 324 CD GLU A 18 -14.298 17.994 1.111 1.00 0.00 C ATOM 325 OE1 GLU A 18 -14.463 17.175 2.039 1.00 0.00 O ATOM 326 OE2 GLU A 18 -14.733 17.815 -0.046 1.00 0.00 O ATOM 0 H GLU A 18 -10.786 19.968 2.617 1.00 0.00 H new ATOM 0 HA GLU A 18 -13.100 21.547 2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -12.441 18.652 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.063 19.224 3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -14.128 20.126 1.091 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.618 19.283 0.807 1.00 0.00 H new ATOM 333 N ARG A 19 -11.946 20.776 5.565 1.00 0.00 N ATOM 334 CA ARG A 19 -12.098 21.017 6.995 1.00 0.00 C ATOM 335 C ARG A 19 -11.938 22.500 7.316 1.00 0.00 C ATOM 336 O ARG A 19 -12.517 23.002 8.279 1.00 0.00 O ATOM 337 CB ARG A 19 -11.071 20.201 7.783 1.00 0.00 C ATOM 338 CG ARG A 19 -11.421 20.040 9.254 1.00 0.00 C ATOM 339 CD ARG A 19 -10.607 18.930 9.901 1.00 0.00 C ATOM 340 NE ARG A 19 -11.209 18.466 11.148 1.00 0.00 N ATOM 341 CZ ARG A 19 -11.169 19.154 12.284 1.00 0.00 C ATOM 342 NH1 ARG A 19 -10.560 20.331 12.329 1.00 0.00 N ATOM 343 NH2 ARG A 19 -11.740 18.666 13.377 1.00 0.00 N ATOM 0 H ARG A 19 -11.060 20.346 5.301 1.00 0.00 H new ATOM 0 HA ARG A 19 -13.101 20.705 7.286 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.979 19.214 7.330 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.096 20.682 7.700 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.239 20.979 9.777 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -12.484 19.820 9.354 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.519 18.094 9.208 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.597 19.289 10.098 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.686 17.565 11.147 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.121 20.710 11.490 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.531 20.857 13.202 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.211 17.762 13.346 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.709 19.195 14.248 1.00 0.00 H new ATOM 357 N GLN A 20 -11.150 23.195 6.502 1.00 0.00 N ATOM 358 CA GLN A 20 -10.914 24.620 6.700 1.00 0.00 C ATOM 359 C GLN A 20 -12.219 25.405 6.617 1.00 0.00 C ATOM 360 O GLN A 20 -12.345 26.482 7.199 1.00 0.00 O ATOM 361 CB GLN A 20 -9.923 25.144 5.660 1.00 0.00 C ATOM 362 CG GLN A 20 -9.085 26.313 6.153 1.00 0.00 C ATOM 363 CD GLN A 20 -7.782 26.459 5.392 1.00 0.00 C ATOM 364 OE1 GLN A 20 -7.501 27.510 4.815 1.00 0.00 O ATOM 365 NE2 GLN A 20 -6.978 25.403 5.387 1.00 0.00 N ATOM 0 H GLN A 20 -10.664 22.794 5.699 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.491 24.757 7.695 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.259 24.332 5.361 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.472 25.451 4.770 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.661 27.233 6.059 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.869 26.179 7.213 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.251 24.552 5.879 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.087 25.443 4.892 1.00 0.00 H new ATOM 374 N ARG A 21 -13.187 24.858 5.889 1.00 0.00 N ATOM 375 CA ARG A 21 -14.482 25.507 5.728 1.00 0.00 C ATOM 376 C ARG A 21 -15.078 25.876 7.084 1.00 0.00 C ATOM 377 O ARG A 21 -15.814 26.855 7.204 1.00 0.00 O ATOM 378 CB ARG A 21 -15.445 24.593 4.968 1.00 0.00 C ATOM 379 CG ARG A 21 -16.545 25.342 4.234 1.00 0.00 C ATOM 380 CD ARG A 21 -17.761 24.459 4.002 1.00 0.00 C ATOM 381 NE ARG A 21 -18.581 24.937 2.892 1.00 0.00 N ATOM 382 CZ ARG A 21 -19.709 24.352 2.506 1.00 0.00 C ATOM 383 NH1 ARG A 21 -20.148 23.271 3.137 1.00 0.00 N ATOM 384 NH2 ARG A 21 -20.400 24.847 1.487 1.00 0.00 N ATOM 0 H ARG A 21 -13.099 23.967 5.401 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.332 26.422 5.155 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.879 24.000 4.249 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.899 23.894 5.670 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.836 26.220 4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -16.166 25.701 3.277 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.435 23.439 3.799 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -18.363 24.426 4.910 1.00 0.00 H new ATOM 0 HE ARG A 21 -18.270 25.766 2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -19.619 22.888 3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -21.015 22.823 2.839 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -20.065 25.678 0.999 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -21.266 24.397 1.192 1.00 0.00 H new ATOM 398 N ALA A 22 -14.755 25.084 8.101 1.00 0.00 N ATOM 399 CA ALA A 22 -15.256 25.327 9.448 1.00 0.00 C ATOM 400 C ALA A 22 -14.694 26.625 10.017 1.00 0.00 C ATOM 401 O ALA A 22 -15.400 27.377 10.688 1.00 0.00 O ATOM 402 CB ALA A 22 -14.913 24.157 10.358 1.00 0.00 C ATOM 0 H ALA A 22 -14.148 24.268 8.018 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.340 25.425 9.393 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.293 24.352 11.361 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.369 23.247 9.968 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.831 24.032 10.398 1.00 0.00 H new ATOM 408 N ALA A 23 -13.419 26.882 9.745 1.00 0.00 N ATOM 409 CA ALA A 23 -12.762 28.090 10.229 1.00 0.00 C ATOM 410 C ALA A 23 -13.024 29.268 9.297 1.00 0.00 C ATOM 411 O ALA A 23 -13.489 30.322 9.730 1.00 0.00 O ATOM 412 CB ALA A 23 -11.266 27.854 10.377 1.00 0.00 C ATOM 0 H ALA A 23 -12.820 26.269 9.192 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.179 28.334 11.206 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.788 28.764 10.739 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.094 27.046 11.088 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.843 27.582 9.410 1.00 0.00 H new ATOM 418 N ALA A 24 -12.723 29.082 8.016 1.00 0.00 N ATOM 419 CA ALA A 24 -12.928 30.129 7.023 1.00 0.00 C ATOM 420 C ALA A 24 -14.392 30.551 6.964 1.00 0.00 C ATOM 421 O ALA A 24 -14.702 31.739 6.882 1.00 0.00 O ATOM 422 CB ALA A 24 -12.456 29.658 5.655 1.00 0.00 C ATOM 0 H ALA A 24 -12.336 28.216 7.642 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.339 30.997 7.319 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.615 30.450 4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.395 29.414 5.701 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.020 28.773 5.360 1.00 0.00 H new ATOM 428 N ALA A 25 -15.288 29.570 7.006 1.00 0.00 N ATOM 429 CA ALA A 25 -16.719 29.841 6.959 1.00 0.00 C ATOM 430 C ALA A 25 -17.358 29.660 8.332 1.00 0.00 C ATOM 431 O ALA A 25 -17.272 28.588 8.930 1.00 0.00 O ATOM 432 CB ALA A 25 -17.394 28.936 5.938 1.00 0.00 C ATOM 0 H ALA A 25 -15.048 28.581 7.072 1.00 0.00 H new ATOM 0 HA ALA A 25 -16.857 30.879 6.657 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.463 29.149 5.913 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.965 29.116 4.952 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.238 27.894 6.216 1.00 0.00 H new ATOM 438 N ARG A 26 -17.997 30.716 8.825 1.00 0.00 N ATOM 439 CA ARG A 26 -18.648 30.674 10.129 1.00 0.00 C ATOM 440 C ARG A 26 -20.098 30.218 9.998 1.00 0.00 C ATOM 441 O ARG A 26 -20.942 30.943 9.469 1.00 0.00 O ATOM 442 CB ARG A 26 -18.593 32.050 10.795 1.00 0.00 C ATOM 443 CG ARG A 26 -17.221 32.406 11.344 1.00 0.00 C ATOM 444 CD ARG A 26 -17.142 33.874 11.735 1.00 0.00 C ATOM 445 NE ARG A 26 -15.762 34.344 11.819 1.00 0.00 N ATOM 446 CZ ARG A 26 -15.428 35.621 11.964 1.00 0.00 C ATOM 447 NH1 ARG A 26 -16.370 36.551 12.041 1.00 0.00 N ATOM 448 NH2 ARG A 26 -14.150 35.971 12.033 1.00 0.00 N ATOM 449 OXT ARG A 26 -20.445 29.115 10.415 1.00 0.00 O ATOM 0 H ARG A 26 -18.078 31.610 8.342 1.00 0.00 H new ATOM 0 HA ARG A 26 -18.114 29.956 10.751 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -18.893 32.807 10.071 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -19.319 32.081 11.607 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -17.003 31.785 12.213 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -16.460 32.186 10.595 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -17.685 34.473 11.005 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -17.634 34.020 12.697 1.00 0.00 H new ATOM 0 HE ARG A 26 -15.013 33.653 11.763 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -17.354 36.286 11.989 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -16.111 37.531 12.152 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.422 35.259 11.975 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.895 36.952 12.144 1.00 0.00 H new