USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 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 1 GLU N :NH3+ -120:sc= 0.0846 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.692 K(o=-0.69,f=-1.3) USER MOD Single : A 9 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.54) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -1.25 K(o=-1.2,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.913 -13.007 14.280 1.00 0.00 N ATOM 2 CA GLU A 1 0.553 -12.950 13.686 1.00 0.00 C ATOM 3 C GLU A 1 -0.022 -11.544 13.758 1.00 0.00 C ATOM 4 O GLU A 1 0.580 -10.651 14.355 1.00 0.00 O ATOM 5 CB GLU A 1 -0.351 -13.930 14.437 1.00 0.00 C ATOM 6 CG GLU A 1 -0.151 -15.379 14.024 1.00 0.00 C ATOM 7 CD GLU A 1 -1.247 -15.880 13.104 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.658 -15.120 12.201 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.695 -17.031 13.285 1.00 0.00 O ATOM 0 H1 GLU A 1 2.594 -13.322 13.559 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.183 -12.062 14.621 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.917 -13.677 15.076 1.00 0.00 H new ATOM 0 HA GLU A 1 0.613 -13.226 12.633 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.165 -13.837 15.507 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.392 -13.653 14.269 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.812 -15.481 13.524 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.115 -16.005 14.915 1.00 0.00 H new ATOM 18 N ALA A 2 -1.189 -11.357 13.135 1.00 0.00 N ATOM 19 CA ALA A 2 -1.863 -10.045 13.117 1.00 0.00 C ATOM 20 C ALA A 2 -1.410 -9.192 11.952 1.00 0.00 C ATOM 21 O ALA A 2 -1.918 -8.096 11.717 1.00 0.00 O ATOM 22 CB ALA A 2 -1.601 -9.310 14.403 1.00 0.00 C ATOM 0 H ALA A 2 -1.690 -12.092 12.636 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.931 -10.232 13.005 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.103 -8.343 14.378 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.981 -9.895 15.240 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.528 -9.159 14.523 1.00 0.00 H new ATOM 28 N GLU A 3 -0.457 -9.719 11.236 1.00 0.00 N ATOM 29 CA GLU A 3 0.114 -9.052 10.068 1.00 0.00 C ATOM 30 C GLU A 3 -0.803 -9.123 8.877 1.00 0.00 C ATOM 31 O GLU A 3 -0.622 -8.451 7.863 1.00 0.00 O ATOM 32 CB GLU A 3 1.407 -9.700 9.698 1.00 0.00 C ATOM 33 CG GLU A 3 2.486 -9.600 10.765 1.00 0.00 C ATOM 34 CD GLU A 3 3.879 -9.492 10.176 1.00 0.00 C ATOM 35 OE1 GLU A 3 4.071 -8.675 9.251 1.00 0.00 O ATOM 36 OE2 GLU A 3 4.778 -10.223 10.641 1.00 0.00 O ATOM 0 H GLU A 3 -0.042 -10.629 11.436 1.00 0.00 H new ATOM 0 HA GLU A 3 0.264 -8.006 10.336 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.223 -10.752 9.481 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.778 -9.245 8.779 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.292 -8.730 11.392 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.435 -10.476 11.411 1.00 0.00 H new ATOM 43 N ASP A 4 -1.819 -9.880 9.077 1.00 0.00 N ATOM 44 CA ASP A 4 -2.885 -10.040 8.127 1.00 0.00 C ATOM 45 C ASP A 4 -3.914 -9.070 8.582 1.00 0.00 C ATOM 46 O ASP A 4 -5.000 -8.916 8.026 1.00 0.00 O ATOM 47 CB ASP A 4 -3.428 -11.455 8.158 1.00 0.00 C ATOM 48 CG ASP A 4 -2.583 -12.425 7.354 1.00 0.00 C ATOM 49 OD1 ASP A 4 -2.531 -12.280 6.115 1.00 0.00 O ATOM 50 OD2 ASP A 4 -1.974 -13.329 7.965 1.00 0.00 O ATOM 0 H ASP A 4 -1.946 -10.427 9.929 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.564 -9.864 7.100 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.481 -11.797 9.192 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.446 -11.458 7.769 1.00 0.00 H new ATOM 55 N LEU A 5 -3.488 -8.424 9.644 1.00 0.00 N ATOM 56 CA LEU A 5 -4.241 -7.429 10.325 1.00 0.00 C ATOM 57 C LEU A 5 -3.431 -6.147 10.479 1.00 0.00 C ATOM 58 O LEU A 5 -3.922 -5.148 11.005 1.00 0.00 O ATOM 59 CB LEU A 5 -4.691 -7.934 11.678 1.00 0.00 C ATOM 60 CG LEU A 5 -6.167 -8.333 11.743 1.00 0.00 C ATOM 61 CD1 LEU A 5 -6.854 -8.240 10.386 1.00 0.00 C ATOM 62 CD2 LEU A 5 -6.287 -9.736 12.268 1.00 0.00 C ATOM 0 H LEU A 5 -2.573 -8.593 10.062 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.125 -7.206 9.727 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.082 -8.795 11.952 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.503 -7.160 12.422 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.665 -7.631 12.412 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.899 -8.533 10.486 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.798 -7.215 10.020 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.357 -8.905 9.680 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.339 -10.019 12.314 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.756 -10.419 11.605 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.853 -9.789 13.267 1.00 0.00 H new ATOM 74 N GLN A 6 -2.183 -6.182 10.005 1.00 0.00 N ATOM 75 CA GLN A 6 -1.308 -5.031 10.078 1.00 0.00 C ATOM 76 C GLN A 6 -0.495 -4.899 8.817 1.00 0.00 C ATOM 77 O GLN A 6 0.733 -5.000 8.807 1.00 0.00 O ATOM 78 CB GLN A 6 -0.412 -5.085 11.295 1.00 0.00 C ATOM 79 CG GLN A 6 -0.559 -3.850 12.144 1.00 0.00 C ATOM 80 CD GLN A 6 -1.981 -3.662 12.629 1.00 0.00 C ATOM 81 OE1 GLN A 6 -2.568 -4.563 13.227 1.00 0.00 O ATOM 82 NE2 GLN A 6 -2.545 -2.489 12.373 1.00 0.00 N ATOM 0 H GLN A 6 -1.764 -7.002 9.567 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.937 -4.146 10.177 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.655 -5.967 11.888 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.626 -5.189 10.979 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.111 -3.917 13.001 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.253 -2.976 11.569 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.022 -1.770 11.874 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.502 -2.306 12.675 1.00 0.00 H new ATOM 91 N VAL A 7 -1.227 -4.645 7.770 1.00 0.00 N ATOM 92 CA VAL A 7 -0.691 -4.452 6.450 1.00 0.00 C ATOM 93 C VAL A 7 -1.710 -3.742 5.570 1.00 0.00 C ATOM 94 O VAL A 7 -1.913 -4.102 4.410 1.00 0.00 O ATOM 95 CB VAL A 7 -0.279 -5.783 5.791 1.00 0.00 C ATOM 96 CG1 VAL A 7 0.924 -6.381 6.502 1.00 0.00 C ATOM 97 CG2 VAL A 7 -1.444 -6.760 5.787 1.00 0.00 C ATOM 0 H VAL A 7 -2.243 -4.564 7.811 1.00 0.00 H new ATOM 0 HA VAL A 7 0.204 -3.838 6.551 1.00 0.00 H new ATOM 0 HB VAL A 7 0.001 -5.583 4.757 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.200 -7.320 6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.762 -5.686 6.447 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.674 -6.567 7.547 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.134 -7.694 5.318 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.758 -6.956 6.812 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.276 -6.332 5.228 1.00 0.00 H new ATOM 107 N GLY A 8 -2.348 -2.724 6.141 1.00 0.00 N ATOM 108 CA GLY A 8 -3.342 -1.964 5.411 1.00 0.00 C ATOM 109 C GLY A 8 -2.738 -1.207 4.246 1.00 0.00 C ATOM 110 O GLY A 8 -3.033 -1.497 3.087 1.00 0.00 O ATOM 0 H GLY A 8 -2.192 -2.413 7.100 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.115 -2.639 5.043 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.828 -1.261 6.087 1.00 0.00 H new ATOM 114 N GLN A 9 -1.882 -0.242 4.558 1.00 0.00 N ATOM 115 CA GLN A 9 -1.222 0.553 3.541 1.00 0.00 C ATOM 116 C GLN A 9 0.179 0.014 3.278 1.00 0.00 C ATOM 117 O GLN A 9 0.678 0.065 2.154 1.00 0.00 O ATOM 118 CB GLN A 9 -1.153 2.019 3.968 1.00 0.00 C ATOM 119 CG GLN A 9 -2.518 2.658 4.164 1.00 0.00 C ATOM 120 CD GLN A 9 -3.262 2.856 2.858 1.00 0.00 C ATOM 121 OE1 GLN A 9 -4.409 2.433 2.714 1.00 0.00 O ATOM 122 NE2 GLN A 9 -2.612 3.503 1.897 1.00 0.00 N ATOM 0 H GLN A 9 -1.630 0.007 5.515 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.802 0.488 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.589 2.092 4.898 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.601 2.583 3.216 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.116 2.033 4.827 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.396 3.622 4.658 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.662 3.837 2.059 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.063 3.666 0.997 1.00 0.00 H new ATOM 131 N VAL A 10 0.804 -0.512 4.329 1.00 0.00 N ATOM 132 CA VAL A 10 2.145 -1.075 4.227 1.00 0.00 C ATOM 133 C VAL A 10 2.391 -2.075 5.358 1.00 0.00 C ATOM 134 O VAL A 10 2.846 -3.194 5.119 1.00 0.00 O ATOM 135 CB VAL A 10 3.248 0.027 4.221 1.00 0.00 C ATOM 136 CG1 VAL A 10 2.650 1.400 3.945 1.00 0.00 C ATOM 137 CG2 VAL A 10 4.036 0.055 5.524 1.00 0.00 C ATOM 0 H VAL A 10 0.400 -0.559 5.264 1.00 0.00 H new ATOM 0 HA VAL A 10 2.206 -1.596 3.271 1.00 0.00 H new ATOM 0 HB VAL A 10 3.939 -0.226 3.417 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.442 2.149 3.947 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.158 1.394 2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.921 1.641 4.718 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.793 0.838 5.475 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.359 0.257 6.354 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.521 -0.909 5.677 1.00 0.00 H new ATOM 147 N GLU A 11 2.076 -1.672 6.588 1.00 0.00 N ATOM 148 CA GLU A 11 2.250 -2.535 7.751 1.00 0.00 C ATOM 149 C GLU A 11 1.525 -1.897 8.912 1.00 0.00 C ATOM 150 O GLU A 11 0.782 -2.537 9.655 1.00 0.00 O ATOM 151 CB GLU A 11 3.718 -2.720 8.069 1.00 0.00 C ATOM 152 CG GLU A 11 4.301 -1.447 8.558 1.00 0.00 C ATOM 153 CD GLU A 11 5.810 -1.484 8.713 1.00 0.00 C ATOM 154 OE1 GLU A 11 6.297 -2.214 9.603 1.00 0.00 O ATOM 155 OE2 GLU A 11 6.502 -0.785 7.946 1.00 0.00 O ATOM 0 H GLU A 11 1.698 -0.750 6.803 1.00 0.00 H new ATOM 0 HA GLU A 11 1.839 -3.524 7.550 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.839 -3.497 8.824 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.251 -3.054 7.179 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.036 -0.647 7.866 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.852 -1.199 9.520 1.00 0.00 H new ATOM 162 N LEU A 12 1.721 -0.595 8.993 1.00 0.00 N ATOM 163 CA LEU A 12 1.094 0.240 9.964 1.00 0.00 C ATOM 164 C LEU A 12 -0.393 0.163 9.800 1.00 0.00 C ATOM 165 O LEU A 12 -1.172 0.170 10.755 1.00 0.00 O ATOM 166 CB LEU A 12 1.542 1.637 9.697 1.00 0.00 C ATOM 167 CG LEU A 12 1.278 2.189 8.309 1.00 0.00 C ATOM 168 CD1 LEU A 12 0.629 3.542 8.445 1.00 0.00 C ATOM 169 CD2 LEU A 12 2.575 2.273 7.527 1.00 0.00 C ATOM 0 H LEU A 12 2.341 -0.088 8.361 1.00 0.00 H new ATOM 0 HA LEU A 12 1.357 -0.073 10.975 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.058 2.293 10.421 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.614 1.691 9.885 1.00 0.00 H new ATOM 0 HG LEU A 12 0.607 1.528 7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.433 3.953 7.455 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.310 3.442 8.989 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.294 4.212 8.990 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.375 2.670 6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.271 2.931 8.047 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.012 1.278 7.439 1.00 0.00 H new ATOM 181 N GLY A 13 -0.750 0.103 8.545 1.00 0.00 N ATOM 182 CA GLY A 13 -2.131 0.038 8.146 1.00 0.00 C ATOM 183 C GLY A 13 -2.703 1.411 7.861 1.00 0.00 C ATOM 184 O GLY A 13 -3.521 1.573 6.956 1.00 0.00 O ATOM 0 H GLY A 13 -0.089 0.098 7.768 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.223 -0.585 7.256 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.714 -0.442 8.932 1.00 0.00 H new ATOM 188 N GLY A 14 -2.259 2.402 8.630 1.00 0.00 N ATOM 189 CA GLY A 14 -2.727 3.765 8.444 1.00 0.00 C ATOM 190 C GLY A 14 -4.234 3.894 8.550 1.00 0.00 C ATOM 191 O GLY A 14 -4.974 3.304 7.763 1.00 0.00 O ATOM 0 H GLY A 14 -1.580 2.284 9.382 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.260 4.409 9.189 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.405 4.124 7.466 1.00 0.00 H new ATOM 195 N GLY A 15 -4.694 4.674 9.523 1.00 0.00 N ATOM 196 CA GLY A 15 -6.117 4.865 9.704 1.00 0.00 C ATOM 197 C GLY A 15 -6.698 5.872 8.726 1.00 0.00 C ATOM 198 O GLY A 15 -6.904 5.549 7.556 1.00 0.00 O ATOM 0 H GLY A 15 -4.105 5.176 10.188 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.627 3.909 9.582 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.308 5.201 10.723 1.00 0.00 H new ATOM 202 N PRO A 16 -6.990 7.107 9.176 1.00 0.00 N ATOM 203 CA PRO A 16 -7.564 8.142 8.335 1.00 0.00 C ATOM 204 C PRO A 16 -6.532 9.056 7.709 1.00 0.00 C ATOM 205 O PRO A 16 -6.205 8.950 6.527 1.00 0.00 O ATOM 206 CB PRO A 16 -8.471 8.895 9.317 1.00 0.00 C ATOM 207 CG PRO A 16 -7.899 8.639 10.686 1.00 0.00 C ATOM 208 CD PRO A 16 -6.810 7.596 10.546 1.00 0.00 C ATOM 0 HA PRO A 16 -8.086 7.732 7.470 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.488 9.962 9.094 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.499 8.539 9.250 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.495 9.559 11.109 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.677 8.290 11.366 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.819 8.026 10.693 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.922 6.796 11.277 1.00 0.00 H new ATOM 216 N GLY A 17 -6.022 9.929 8.525 1.00 0.00 N ATOM 217 CA GLY A 17 -5.003 10.871 8.101 1.00 0.00 C ATOM 218 C GLY A 17 -3.632 10.305 8.361 1.00 0.00 C ATOM 219 O GLY A 17 -2.728 10.997 8.828 1.00 0.00 O ATOM 0 H GLY A 17 -6.293 10.017 9.504 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.119 11.090 7.040 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.123 11.813 8.636 1.00 0.00 H new ATOM 223 N ALA A 18 -3.509 9.017 8.085 1.00 0.00 N ATOM 224 CA ALA A 18 -2.312 8.284 8.295 1.00 0.00 C ATOM 225 C ALA A 18 -1.517 8.134 7.017 1.00 0.00 C ATOM 226 O ALA A 18 -0.900 9.077 6.520 1.00 0.00 O ATOM 227 CB ALA A 18 -2.697 6.946 8.906 1.00 0.00 C ATOM 0 H ALA A 18 -4.269 8.456 7.700 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.652 8.819 8.978 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.799 6.354 9.082 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.212 7.113 9.852 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.357 6.410 8.223 1.00 0.00 H new ATOM 233 N GLY A 19 -1.548 6.941 6.514 1.00 0.00 N ATOM 234 CA GLY A 19 -0.841 6.604 5.293 1.00 0.00 C ATOM 235 C GLY A 19 -1.774 6.197 4.171 1.00 0.00 C ATOM 236 O GLY A 19 -1.489 5.257 3.429 1.00 0.00 O ATOM 0 H GLY A 19 -2.061 6.163 6.929 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.247 7.460 4.974 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.144 5.790 5.494 1.00 0.00 H new ATOM 240 N SER A 20 -2.892 6.907 4.041 1.00 0.00 N ATOM 241 CA SER A 20 -3.868 6.614 2.997 1.00 0.00 C ATOM 242 C SER A 20 -3.210 6.588 1.619 1.00 0.00 C ATOM 243 O SER A 20 -3.699 5.934 0.699 1.00 0.00 O ATOM 244 CB SER A 20 -4.993 7.651 3.018 1.00 0.00 C ATOM 245 OG SER A 20 -6.248 7.047 2.757 1.00 0.00 O ATOM 0 H SER A 20 -3.144 7.689 4.646 1.00 0.00 H new ATOM 0 HA SER A 20 -4.286 5.627 3.195 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.019 8.145 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.795 8.422 2.273 1.00 0.00 H new ATOM 0 HG SER A 20 -6.950 7.730 2.778 1.00 0.00 H new ATOM 251 N LEU A 21 -2.097 7.303 1.485 1.00 0.00 N ATOM 252 CA LEU A 21 -1.372 7.362 0.222 1.00 0.00 C ATOM 253 C LEU A 21 -0.878 5.976 -0.186 1.00 0.00 C ATOM 254 O LEU A 21 -1.654 5.207 -0.741 1.00 0.00 O ATOM 255 CB LEU A 21 -0.220 8.368 0.326 1.00 0.00 C ATOM 256 CG LEU A 21 -0.555 9.784 -0.148 1.00 0.00 C ATOM 257 CD1 LEU A 21 -0.947 9.777 -1.620 1.00 0.00 C ATOM 258 CD2 LEU A 21 -1.670 10.378 0.701 1.00 0.00 C ATOM 0 H LEU A 21 -1.678 7.850 2.237 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.049 7.704 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.108 8.416 1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.622 7.995 -0.257 1.00 0.00 H new ATOM 0 HG LEU A 21 0.333 10.406 -0.034 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.182 10.793 -1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.119 9.392 -2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.821 9.141 -1.761 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.896 11.385 0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.561 9.756 0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.352 10.419 1.743 1.00 0.00 H new ATOM 270 N GLN A 22 0.400 5.665 0.097 1.00 0.00 N ATOM 271 CA GLN A 22 1.007 4.361 -0.234 1.00 0.00 C ATOM 272 C GLN A 22 2.051 4.441 -1.364 1.00 0.00 C ATOM 273 O GLN A 22 2.948 3.601 -1.420 1.00 0.00 O ATOM 274 CB GLN A 22 -0.051 3.302 -0.592 1.00 0.00 C ATOM 275 CG GLN A 22 -0.488 3.334 -2.052 1.00 0.00 C ATOM 276 CD GLN A 22 -0.412 1.972 -2.711 1.00 0.00 C ATOM 277 OE1 GLN A 22 -1.376 1.206 -2.696 1.00 0.00 O ATOM 278 NE2 GLN A 22 0.741 1.662 -3.296 1.00 0.00 N ATOM 0 H GLN A 22 1.041 6.309 0.561 1.00 0.00 H new ATOM 0 HA GLN A 22 1.524 4.057 0.676 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.347 2.313 -0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.926 3.448 0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.510 3.707 -2.114 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.141 4.035 -2.601 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.514 2.327 -3.284 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.853 0.759 -3.756 1.00 0.00 H new ATOM 287 N PRO A 23 1.971 5.428 -2.288 1.00 0.00 N ATOM 288 CA PRO A 23 2.940 5.536 -3.381 1.00 0.00 C ATOM 289 C PRO A 23 4.243 6.107 -2.919 1.00 0.00 C ATOM 290 O PRO A 23 5.331 5.772 -3.387 1.00 0.00 O ATOM 291 CB PRO A 23 2.260 6.488 -4.343 1.00 0.00 C ATOM 292 CG PRO A 23 1.397 7.350 -3.512 1.00 0.00 C ATOM 293 CD PRO A 23 0.967 6.511 -2.353 1.00 0.00 C ATOM 0 HA PRO A 23 3.188 4.567 -3.815 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.993 7.080 -4.891 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.673 5.944 -5.083 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.938 8.234 -3.174 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.535 7.702 -4.079 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.947 7.090 -1.430 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.037 6.113 -2.502 1.00 0.00 H new ATOM 301 N LEU A 24 4.071 6.961 -1.980 1.00 0.00 N ATOM 302 CA LEU A 24 5.153 7.668 -1.326 1.00 0.00 C ATOM 303 C LEU A 24 5.585 6.919 -0.072 1.00 0.00 C ATOM 304 O LEU A 24 5.960 7.524 0.932 1.00 0.00 O ATOM 305 CB LEU A 24 4.718 9.088 -0.965 1.00 0.00 C ATOM 306 CG LEU A 24 3.304 9.215 -0.389 1.00 0.00 C ATOM 307 CD1 LEU A 24 3.324 10.005 0.911 1.00 0.00 C ATOM 308 CD2 LEU A 24 2.370 9.872 -1.399 1.00 0.00 C ATOM 0 H LEU A 24 3.149 7.209 -1.620 1.00 0.00 H new ATOM 0 HA LEU A 24 5.998 7.725 -2.013 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.425 9.493 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.785 9.709 -1.858 1.00 0.00 H new ATOM 0 HG LEU A 24 2.930 8.213 -0.177 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.311 10.084 1.304 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.956 9.494 1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.720 11.003 0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.371 9.953 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.742 10.867 -1.645 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.329 9.266 -2.304 1.00 0.00 H new ATOM 320 N ALA A 25 5.510 5.597 -0.140 1.00 0.00 N ATOM 321 CA ALA A 25 5.870 4.744 0.979 1.00 0.00 C ATOM 322 C ALA A 25 7.234 4.099 0.769 1.00 0.00 C ATOM 323 O ALA A 25 7.618 3.795 -0.360 1.00 0.00 O ATOM 324 CB ALA A 25 4.802 3.673 1.157 1.00 0.00 C ATOM 0 H ALA A 25 5.199 5.090 -0.969 1.00 0.00 H new ATOM 0 HA ALA A 25 5.931 5.357 1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.068 3.030 1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.840 4.147 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.732 3.074 0.249 1.00 0.00 H new ATOM 330 N LEU A 26 7.950 3.864 1.864 1.00 0.00 N ATOM 331 CA LEU A 26 9.256 3.221 1.783 1.00 0.00 C ATOM 332 C LEU A 26 9.101 1.706 1.831 1.00 0.00 C ATOM 333 O LEU A 26 10.073 0.963 1.961 1.00 0.00 O ATOM 334 CB LEU A 26 10.195 3.703 2.899 1.00 0.00 C ATOM 335 CG LEU A 26 9.582 3.814 4.303 1.00 0.00 C ATOM 336 CD1 LEU A 26 8.846 5.136 4.468 1.00 0.00 C ATOM 337 CD2 LEU A 26 8.656 2.638 4.592 1.00 0.00 C ATOM 0 H LEU A 26 7.652 4.106 2.809 1.00 0.00 H new ATOM 0 HA LEU A 26 9.708 3.501 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.045 3.022 2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.587 4.681 2.618 1.00 0.00 H new ATOM 0 HG LEU A 26 10.396 3.785 5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.420 5.193 5.470 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.543 5.961 4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.047 5.202 3.730 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.236 2.743 5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.849 2.622 3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.220 1.707 4.531 1.00 0.00 H new ATOM 349 N GLU A 27 7.857 1.272 1.709 1.00 0.00 N ATOM 350 CA GLU A 27 7.508 -0.132 1.716 1.00 0.00 C ATOM 351 C GLU A 27 7.817 -0.772 0.371 1.00 0.00 C ATOM 352 O GLU A 27 8.972 -0.847 -0.046 1.00 0.00 O ATOM 353 CB GLU A 27 6.035 -0.293 2.106 1.00 0.00 C ATOM 354 CG GLU A 27 5.627 -1.731 2.386 1.00 0.00 C ATOM 355 CD GLU A 27 4.289 -2.090 1.770 1.00 0.00 C ATOM 356 OE1 GLU A 27 3.520 -1.163 1.439 1.00 0.00 O ATOM 357 OE2 GLU A 27 4.009 -3.299 1.620 1.00 0.00 O ATOM 0 H GLU A 27 7.056 1.894 1.601 1.00 0.00 H new ATOM 0 HA GLU A 27 8.113 -0.652 2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.835 0.310 2.992 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.411 0.102 1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.393 -2.403 1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.580 -1.888 3.464 1.00 0.00 H new ATOM 364 N GLY A 28 6.783 -1.240 -0.287 1.00 0.00 N ATOM 365 CA GLY A 28 6.943 -1.887 -1.574 1.00 0.00 C ATOM 366 C GLY A 28 7.848 -3.095 -1.475 1.00 0.00 C ATOM 367 O GLY A 28 8.594 -3.405 -2.402 1.00 0.00 O ATOM 0 H GLY A 28 5.820 -1.186 0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.968 -2.191 -1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.357 -1.178 -2.291 1.00 0.00 H new ATOM 371 N SER A 29 7.787 -3.764 -0.327 1.00 0.00 N ATOM 372 CA SER A 29 8.612 -4.938 -0.067 1.00 0.00 C ATOM 373 C SER A 29 10.038 -4.524 0.276 1.00 0.00 C ATOM 374 O SER A 29 10.963 -5.329 0.189 1.00 0.00 O ATOM 375 CB SER A 29 8.612 -5.887 -1.269 1.00 0.00 C ATOM 376 OG SER A 29 8.605 -7.242 -0.852 1.00 0.00 O ATOM 0 H SER A 29 7.169 -3.509 0.443 1.00 0.00 H new ATOM 0 HA SER A 29 8.185 -5.466 0.786 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.739 -5.691 -1.891 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.491 -5.698 -1.885 1.00 0.00 H new ATOM 0 HG SER A 29 8.604 -7.826 -1.639 1.00 0.00 H new ATOM 382 N LEU A 30 10.201 -3.245 0.626 1.00 0.00 N ATOM 383 CA LEU A 30 11.502 -2.663 0.950 1.00 0.00 C ATOM 384 C LEU A 30 12.123 -2.212 -0.337 1.00 0.00 C ATOM 385 O LEU A 30 13.302 -2.421 -0.622 1.00 0.00 O ATOM 386 CB LEU A 30 12.405 -3.633 1.712 1.00 0.00 C ATOM 387 CG LEU A 30 11.977 -3.860 3.157 1.00 0.00 C ATOM 388 CD1 LEU A 30 11.976 -2.540 3.909 1.00 0.00 C ATOM 389 CD2 LEU A 30 10.595 -4.493 3.201 1.00 0.00 C ATOM 0 H LEU A 30 9.428 -2.582 0.692 1.00 0.00 H new ATOM 0 HA LEU A 30 11.369 -1.816 1.623 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.417 -4.590 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.426 -3.251 1.700 1.00 0.00 H new ATOM 0 HG LEU A 30 12.685 -4.537 3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.669 -2.709 4.941 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.978 -2.112 3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.280 -1.850 3.432 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.300 -4.650 4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.877 -3.832 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.617 -5.451 2.681 1.00 0.00 H new ATOM 401 N GLN A 31 11.255 -1.593 -1.108 1.00 0.00 N ATOM 402 CA GLN A 31 11.571 -1.068 -2.408 1.00 0.00 C ATOM 403 C GLN A 31 12.272 -2.109 -3.277 1.00 0.00 C ATOM 404 O GLN A 31 11.570 -2.828 -4.021 1.00 0.00 O ATOM 405 CB GLN A 31 12.424 0.196 -2.294 1.00 0.00 C ATOM 406 CG GLN A 31 11.621 1.445 -1.967 1.00 0.00 C ATOM 407 CD GLN A 31 10.665 1.830 -3.078 1.00 0.00 C ATOM 408 OE1 GLN A 31 10.987 2.656 -3.932 1.00 0.00 O ATOM 409 NE2 GLN A 31 9.478 1.233 -3.071 1.00 0.00 N ATOM 410 OXT GLN A 31 13.515 -2.197 -3.208 1.00 0.00 O ATOM 0 H GLN A 31 10.284 -1.440 -0.835 1.00 0.00 H new ATOM 0 HA GLN A 31 10.630 -0.807 -2.892 1.00 0.00 H new ATOM 0 HB2 GLN A 31 13.178 0.047 -1.522 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.956 0.351 -3.233 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.058 1.280 -1.049 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.304 2.273 -1.778 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.253 0.554 -2.344 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.792 1.454 -3.793 1.00 0.00 H new TER 419 GLN A 31